Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_wB97XD_opt_chloroform.com Output=isavuconazole_2113413_wB97XD_opt_chloroform.log Initial command: /opt/g16/l1.exe "/tmp/Gau-97196.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= 97198. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 30-Mar-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # wB97XD/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, so lvent=chloroform) ---------------------------------------------------------------------- 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=7,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=7/2; 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=7,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=7/2; 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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 = 0.00801 SCF Done: E(RwB97XD) = -1754.30981104 A.U. after 16 cycles NFock= 16 Conv=0.53D-08 -V/T= 2.0074 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09481 -24.85671 -24.84595 -19.30523 -14.56252 Alpha occ. eigenvalues -- -14.50053 -14.46885 -14.46232 -14.45931 -10.41362 Alpha occ. eigenvalues -- -10.41023 -10.39937 -10.39080 -10.38250 -10.37322 Alpha occ. eigenvalues -- -10.36395 -10.36366 -10.35881 -10.35393 -10.35331 Alpha occ. eigenvalues -- -10.35204 -10.34404 -10.34109 -10.33878 -10.33136 Alpha occ. eigenvalues -- -10.33025 -10.32772 -10.32390 -10.31929 -10.29555 Alpha occ. eigenvalues -- -8.11344 -6.06264 -6.05883 -6.05576 -1.34198 Alpha occ. eigenvalues -- -1.33592 -1.20796 -1.17412 -1.08913 -1.02747 Alpha occ. eigenvalues -- -1.01739 -1.01159 -0.98478 -0.96493 -0.95213 Alpha occ. eigenvalues -- -0.91542 -0.90992 -0.86950 -0.86578 -0.85933 Alpha occ. eigenvalues -- -0.85223 -0.82107 -0.76191 -0.74687 -0.74062 Alpha occ. eigenvalues -- -0.72461 -0.72174 -0.71616 -0.70694 -0.67833 Alpha occ. eigenvalues -- -0.66433 -0.65615 -0.65360 -0.64566 -0.63143 Alpha occ. eigenvalues -- -0.62923 -0.61267 -0.60443 -0.58739 -0.58357 Alpha occ. eigenvalues -- -0.57684 -0.56741 -0.56171 -0.55761 -0.55340 Alpha occ. eigenvalues -- -0.54344 -0.53740 -0.53275 -0.52743 -0.52650 Alpha occ. eigenvalues -- -0.52368 -0.51162 -0.50666 -0.49810 -0.49617 Alpha occ. eigenvalues -- -0.49118 -0.47698 -0.46773 -0.46664 -0.46189 Alpha occ. eigenvalues -- -0.45726 -0.45276 -0.44476 -0.44140 -0.42155 Alpha occ. eigenvalues -- -0.41740 -0.41095 -0.38881 -0.38282 -0.38095 Alpha occ. eigenvalues -- -0.37589 -0.36835 -0.36383 -0.35544 -0.35050 Alpha occ. eigenvalues -- -0.32989 -0.31025 -0.29393 Alpha virt. eigenvalues -- -0.03397 -0.00178 0.03358 0.05181 0.06359 Alpha virt. eigenvalues -- 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virt. eigenvalues -- 1.15492 1.17730 1.18964 1.19028 1.19301 Alpha virt. eigenvalues -- 1.21751 1.22867 1.23306 1.25166 1.26393 Alpha virt. eigenvalues -- 1.27336 1.27916 1.28726 1.29040 1.30381 Alpha virt. eigenvalues -- 1.31150 1.31682 1.32335 1.33426 1.35423 Alpha virt. eigenvalues -- 1.36773 1.37503 1.39214 1.39855 1.40300 Alpha virt. eigenvalues -- 1.41538 1.42722 1.42895 1.43350 1.44286 Alpha virt. eigenvalues -- 1.45226 1.45631 1.45984 1.46121 1.47684 Alpha virt. eigenvalues -- 1.48057 1.49211 1.49637 1.50316 1.51089 Alpha virt. eigenvalues -- 1.51569 1.52986 1.53617 1.55309 1.56287 Alpha virt. eigenvalues -- 1.56818 1.57934 1.59279 1.59674 1.60174 Alpha virt. eigenvalues -- 1.60382 1.60979 1.61794 1.62498 1.64530 Alpha virt. eigenvalues -- 1.66280 1.69364 1.70979 1.73010 1.73769 Alpha virt. eigenvalues -- 1.73844 1.74874 1.76450 1.79194 1.79999 Alpha virt. eigenvalues -- 1.80220 1.81499 1.83194 1.83683 1.85228 Alpha virt. eigenvalues -- 1.85998 1.86755 1.87996 1.88365 1.88620 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2.55122 Alpha virt. eigenvalues -- 2.55716 2.56513 2.57191 2.57777 2.58049 Alpha virt. eigenvalues -- 2.58707 2.61303 2.61599 2.62047 2.64373 Alpha virt. eigenvalues -- 2.65109 2.65794 2.67099 2.67434 2.67557 Alpha virt. eigenvalues -- 2.67999 2.69053 2.70218 2.70451 2.70963 Alpha virt. eigenvalues -- 2.71976 2.72383 2.73136 2.74972 2.75505 Alpha virt. eigenvalues -- 2.75860 2.76982 2.78114 2.78442 2.81556 Alpha virt. eigenvalues -- 2.82309 2.83958 2.85280 2.85965 2.87291 Alpha virt. eigenvalues -- 2.88756 2.91307 2.91633 2.91945 2.94005 Alpha virt. eigenvalues -- 2.94443 2.95497 2.97473 2.98411 3.00847 Alpha virt. eigenvalues -- 3.03231 3.04709 3.05574 3.10460 3.12187 Alpha virt. eigenvalues -- 3.13558 3.13576 3.14235 3.16992 3.18134 Alpha virt. eigenvalues -- 3.20553 3.24128 3.26356 3.27522 3.27959 Alpha virt. eigenvalues -- 3.33915 3.34793 3.35003 3.38603 3.44887 Alpha virt. eigenvalues -- 3.48192 3.49399 3.51140 3.53854 3.55832 Alpha virt. eigenvalues -- 3.58045 3.60504 3.61173 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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 -0.000233 0.000003 -0.000000 0.000000 -0.000000 -0.000018 22 C 0.011161 -0.000062 0.000002 0.000000 -0.000015 -0.000031 23 C -0.069391 -0.018163 0.000120 0.000005 -0.000225 0.011206 24 C 0.345997 -0.046892 0.006090 0.000460 0.006263 -0.040513 25 C 4.801799 0.549162 -0.029310 -0.020553 -0.032809 0.503405 26 C 0.549162 4.947373 0.512365 -0.042375 -0.046659 -0.062299 27 C -0.029310 0.512365 4.848947 0.542085 -0.029667 -0.045668 28 C -0.020553 -0.042375 0.542085 4.899006 0.538774 -0.040428 29 C -0.032809 -0.046659 -0.029667 0.538774 4.872151 0.493134 30 C 0.503405 -0.062299 -0.045668 -0.040428 0.493134 4.974770 31 C 0.000893 0.004874 -0.038722 0.240077 -0.038686 0.004494 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 -0.004934 0.002382 0.000087 0.000000 0.000002 -0.000194 38 H -0.033706 0.375728 -0.030018 0.003032 0.000487 0.004169 39 H 0.002205 -0.025744 0.380971 -0.037622 0.003453 0.000509 40 H 0.002416 0.000464 0.003519 -0.038559 0.381630 -0.025859 41 H -0.038359 0.004052 0.000432 0.003148 -0.031960 0.379445 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 0.001363 -0.000001 0.003314 2 F -0.000000 -0.000000 -0.000000 -0.001107 0.000422 0.000000 3 F 0.000000 0.000000 0.001609 -0.000009 -0.000008 0.000639 4 O 0.000000 0.000006 0.000000 0.007014 0.000000 0.001364 5 H -0.000000 -0.000030 -0.000013 0.000246 -0.000000 -0.000100 6 N 0.000000 -0.037799 -0.027129 0.000000 0.000000 0.000000 7 N 0.000000 -0.045224 0.002468 -0.000027 -0.000000 0.000005 8 N 0.000000 0.004512 -0.040037 0.000010 -0.000000 0.000095 9 N -0.000000 -0.000000 -0.000000 0.000059 -0.000001 -0.000214 10 N 0.913419 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000000 0.405506 0.005191 -0.000002 -0.000000 0.000000 12 C 0.000000 0.005565 0.394876 -0.000001 -0.000000 -0.000001 13 C 0.000000 -0.000105 0.001208 0.000219 0.000000 -0.003882 14 C -0.000000 0.000000 -0.000037 -0.003103 -0.000007 -0.025537 15 C 0.000000 0.000000 0.000062 -0.036649 0.000124 -0.020544 16 C 0.000000 0.000000 -0.000001 0.373421 0.002720 0.002201 17 C 0.000000 -0.000000 -0.000000 -0.023276 -0.042165 0.000086 18 C -0.000000 -0.000000 0.000000 0.004577 0.369780 0.000046 19 C -0.000000 0.000000 0.000000 0.000579 -0.024572 0.000076 20 C 0.000000 0.000000 -0.000017 0.003032 0.003109 -0.007272 21 C -0.000000 0.000000 0.000003 -0.000583 0.000119 0.387519 22 C 0.000000 0.000000 0.000000 0.000944 -0.000007 -0.018307 23 C -0.000000 -0.000000 -0.000000 -0.000073 0.000000 0.000013 24 C -0.000005 0.000000 0.000000 -0.000001 0.000000 0.000431 25 C 0.000893 -0.000000 -0.000000 0.000000 -0.000000 -0.000021 26 C 0.004874 -0.000000 0.000000 0.000000 -0.000000 -0.000000 27 C -0.038722 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.240077 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.038686 -0.000000 0.000000 -0.000000 0.000000 0.000000 30 C 0.004494 -0.000000 0.000000 0.000000 -0.000000 -0.000004 31 C 4.658930 0.000000 0.000000 0.000000 -0.000000 0.000000 32 H 0.000000 0.490483 -0.000084 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000084 0.461379 0.000000 -0.000000 -0.000000 34 H 0.000000 -0.000000 0.000000 0.498610 -0.000086 -0.000101 35 H -0.000000 -0.000000 -0.000000 -0.000086 0.516585 -0.000002 36 H 0.000000 0.000000 -0.000000 -0.000101 -0.000002 0.473466 37 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001 38 H -0.000187 -0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.004130 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.004289 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 0.001079 -0.000011 0.000000 0.001297 43 H -0.000000 -0.000001 -0.000012 -0.000008 -0.000000 0.000564 37 38 39 40 41 42 1 S -0.026483 -0.000007 -0.000000 -0.000000 0.000101 -0.000010 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 0.009084 4 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.002673 5 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000055 6 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000207 7 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.003341 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.034177 9 N 0.003950 0.000021 0.000001 -0.000004 0.016084 -0.000003 10 N 0.000000 -0.000000 0.000528 0.000510 -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 -0.002135 13 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.384144 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000001 -0.026686 15 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000943 16 C -0.000002 0.000000 -0.000000 0.000000 0.000000 -0.000192 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 0.000100 20 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000495 21 C -0.000060 0.000000 0.000000 -0.000000 -0.000029 0.000819 22 C 0.002006 -0.000002 -0.000000 0.000000 -0.000287 0.000237 23 C 0.363639 0.004355 0.000003 0.000001 0.000585 -0.000000 24 C -0.005065 -0.009203 -0.000150 -0.000145 -0.009786 0.000000 25 C -0.004934 -0.033706 0.002205 0.002416 -0.038359 0.000000 26 C 0.002382 0.375728 -0.025744 0.000464 0.004052 -0.000000 27 C 0.000087 -0.030018 0.380971 0.003519 0.000432 -0.000000 28 C 0.000000 0.003032 -0.037622 -0.038559 0.003148 0.000000 29 C 0.000002 0.000487 0.003453 0.381630 -0.031960 -0.000000 30 C -0.000194 0.004169 0.000509 -0.025859 0.379445 -0.000000 31 C 0.000000 -0.000187 -0.004130 -0.004289 -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 0.001079 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 0.001297 37 H 0.466118 0.001870 -0.000001 0.000000 -0.000008 0.000000 38 H 0.001870 0.536396 -0.003722 0.000013 -0.000121 0.000000 39 H -0.000001 -0.003722 0.512855 -0.000121 0.000013 0.000000 40 H 0.000000 0.000013 -0.000121 0.513752 -0.003665 0.000000 41 H -0.000008 -0.000121 0.000013 -0.003665 0.517572 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.497139 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.019021 43 1 S 0.000054 2 F -0.000000 3 F 0.000273 4 O 0.000222 5 H 0.000074 6 N -0.000134 7 N 0.000199 8 N -0.041277 9 N -0.000003 10 N 0.000000 11 C 0.000120 12 C 0.000964 13 C 0.388634 14 C -0.041286 15 C 0.005144 16 C -0.000075 17 C 0.000000 18 C -0.000000 19 C 0.000003 20 C 0.000071 21 C -0.003867 22 C -0.000059 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 -0.000012 34 H -0.000008 35 H -0.000000 36 H 0.000564 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.019021 43 H 0.510745 Mulliken charges: 1 1 S 0.323029 2 F -0.296173 3 F -0.288068 4 O -0.573617 5 H 0.365530 6 N -0.503467 7 N -0.333773 8 N -0.265309 9 N -0.489979 10 N -0.505677 11 C 0.210564 12 C 0.272596 13 C -0.110387 14 C 0.313099 15 C -0.135050 16 C -0.148066 17 C 0.335572 18 C -0.175005 19 C -0.138271 20 C 0.344656 21 C -0.167340 22 C 0.096061 23 C -0.391568 24 C 0.258471 25 C 0.070343 26 C -0.158869 27 C -0.121244 28 C 0.048394 29 C -0.116734 30 C -0.147885 31 C 0.263500 32 H 0.177167 33 H 0.199455 34 H 0.174961 35 H 0.173993 36 H 0.204808 37 H 0.196693 38 H 0.150896 39 H 0.170953 40 H 0.170338 41 H 0.162890 42 H 0.183839 43 H 0.198676 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.323029 2 F -0.296173 3 F -0.288068 4 O -0.208086 6 N -0.503467 7 N -0.333773 8 N -0.265309 9 N -0.489979 10 N -0.505677 11 C 0.387731 12 C 0.472052 13 C 0.272128 14 C 0.313099 15 C -0.135050 16 C 0.026895 17 C 0.335572 18 C -0.001012 19 C -0.138271 20 C 0.344656 21 C 0.037468 22 C 0.096061 23 C -0.194874 24 C 0.258471 25 C 0.070343 26 C -0.007974 27 C 0.049708 28 C 0.048394 29 C 0.053603 30 C 0.015004 31 C 0.263500 Electronic spatial extent (au): = 99997.7488 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2248 Y= -4.6972 Z= -2.9436 Tot= 6.4131 Quadrupole moment (field-independent basis, Debye-Ang): XX= -157.1505 YY= -243.2237 ZZ= -293.7096 XY= 25.4583 XZ= 31.8596 YZ= -70.2562 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 74.2107 YY= -11.8624 ZZ= -62.3483 XY= 25.4583 XZ= 31.8596 YZ= -70.2562 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -948.1069 YYY= -4754.7640 ZZZ= -6200.7733 XYY= -167.0842 XXY= -1172.4529 XXZ= -1076.6222 XZZ= -118.5840 YZZ= -2917.5187 YYZ= -2086.4389 XYZ= 293.0681 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7397.8729 YYYY= -70749.1583 ZZZZ= -114982.7805 XXXY= -6718.8002 XXXZ= -3788.8333 YYYX= -6495.5283 YYYZ= -37183.4223 ZZZX= -2071.7285 ZZZY= -57780.5550 XXYY= -10476.3764 XXZZ= -12164.8931 YYZZ= -38841.0076 XXYZ= -8139.3831 YYXZ= 987.0929 ZZXY= -105.3390 N-N= 2.860738505755D+03 E-N=-9.827594158642D+03 KE= 1.741410717513D+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 -0.000363103 0.000779376 0.000910575 2 9 -0.001793754 -0.000648512 -0.000582617 3 9 -0.001655005 0.000396325 0.000643741 4 8 -0.000150867 -0.000193887 -0.003187978 5 1 -0.000644282 0.000712622 0.002760802 6 7 -0.000394423 -0.000556085 -0.001267087 7 7 0.000669846 0.000913974 -0.000782664 8 7 -0.000126066 0.000515056 -0.002032795 9 7 0.000116188 0.000947224 0.000199870 10 7 -0.000262269 0.000405809 0.000899615 11 6 -0.001495020 -0.002920205 -0.001257223 12 6 0.000587959 0.001981254 0.004282791 13 6 0.001100504 0.000946749 0.001245874 14 6 0.001647655 -0.001248485 0.001062076 15 6 -0.001421430 0.000860971 -0.001259499 16 6 0.000508418 0.000155451 0.000228453 17 6 0.002007205 0.001355286 0.000864200 18 6 -0.001828976 -0.001715894 0.000691909 19 6 0.000785797 0.003461803 -0.000392936 20 6 0.001489860 -0.003325074 -0.000332336 21 6 0.001226245 0.000102564 -0.000030965 22 6 0.000404733 -0.000062452 -0.001619252 23 6 -0.000693712 -0.000863252 0.000829459 24 6 -0.000124700 -0.000752001 -0.000317995 25 6 -0.000118174 0.000125846 0.000106494 26 6 -0.000249293 -0.001401898 0.000154630 27 6 -0.000583094 -0.000919985 0.001043503 28 6 0.000193683 -0.000280231 -0.000687896 29 6 0.000316519 0.001890531 0.000260190 30 6 0.000125227 0.000435087 -0.000046557 31 6 0.000452524 -0.000590400 -0.001489253 32 1 -0.000024688 -0.000017518 0.000274442 33 1 0.000161221 -0.000573650 0.000312371 34 1 0.000229826 0.000135163 0.000136315 35 1 0.000098176 -0.000050042 -0.000575357 36 1 0.000006195 -0.000477949 -0.000537866 37 1 0.000330073 0.000090076 -0.000288060 38 1 -0.000073366 0.000621177 0.000275747 39 1 0.000206522 -0.000089004 -0.000615090 40 1 0.000091777 -0.000359684 -0.000442074 41 1 -0.000265276 0.000157871 0.000606566 42 1 0.000001781 -0.000747368 0.000144928 43 1 -0.000490436 0.000803365 -0.000189050 ------------------------------------------------------------------- Cartesian Forces: Max 0.004282791 RMS 0.001077158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003173218 RMS 0.000621817 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=-3.45700053D-04 EMin= 5.27079158D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01399306 RMS(Int)= 0.00008931 Iteration 2 RMS(Cart)= 0.00013457 RMS(Int)= 0.00000735 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29430 -0.00003 0.00000 -0.00015 -0.00015 3.29415 R2 3.24247 -0.00051 0.00000 -0.00167 -0.00167 3.24080 R3 2.53065 0.00199 0.00000 0.00347 0.00347 2.53412 R4 2.55497 -0.00164 0.00000 -0.00301 -0.00301 2.55197 R5 1.85347 -0.00292 0.00000 -0.00570 -0.00570 1.84777 R6 2.60489 -0.00019 0.00000 -0.00038 -0.00038 2.60451 R7 2.55715 0.00141 0.00000 0.00292 0.00292 2.56007 R8 2.49298 0.00317 0.00000 0.00532 0.00532 2.49830 R9 2.56096 0.00074 0.00000 0.00099 0.00099 2.56195 R10 2.49712 -0.00060 0.00000 -0.00100 -0.00099 2.49612 R11 2.53803 -0.00202 0.00000 -0.00375 -0.00375 2.53428 R12 2.74362 0.00050 0.00000 0.00132 0.00132 2.74494 R13 2.45741 0.00094 0.00000 0.00148 0.00148 2.45890 R14 2.60032 0.00134 0.00000 0.00279 0.00279 2.60312 R15 2.19078 0.00102 0.00000 0.00080 0.00080 2.19158 R16 2.04202 -0.00018 0.00000 -0.00049 -0.00049 2.04152 R17 2.04113 -0.00036 0.00000 -0.00100 -0.00100 2.04013 R18 2.86871 -0.00020 0.00000 -0.00066 -0.00066 2.86805 R19 2.05533 -0.00064 0.00000 -0.00183 -0.00183 2.05350 R20 2.06804 -0.00093 0.00000 -0.00270 -0.00270 2.06535 R21 2.94582 0.00123 0.00000 0.00483 0.00483 2.95065 R22 2.78604 -0.00073 0.00000 -0.00306 -0.00307 2.78298 R23 2.80845 -0.00086 0.00000 -0.00286 -0.00287 2.80558 R24 2.78914 -0.00067 0.00000 -0.00198 -0.00198 2.78716 R25 2.98343 0.00011 0.00000 0.00146 0.00147 2.98490 R26 2.54307 0.00000 0.00000 -0.00015 -0.00016 2.54291 R27 2.04552 -0.00017 0.00000 -0.00049 -0.00049 2.04503 R28 2.74978 -0.00072 0.00000 -0.00189 -0.00189 2.74789 R29 2.53792 0.00170 0.00000 0.00323 0.00323 2.54116 R30 2.05689 -0.00030 0.00000 -0.00086 -0.00086 2.05604 R31 2.51148 0.00203 0.00000 0.00357 0.00357 2.51506 R32 2.79130 0.00004 0.00000 0.00012 0.00012 2.79142 R33 2.05212 -0.00055 0.00000 -0.00155 -0.00155 2.05057 R34 2.58369 -0.00014 0.00000 -0.00029 -0.00029 2.58341 R35 2.04219 -0.00037 0.00000 -0.00102 -0.00102 2.04117 R36 2.78839 0.00010 0.00000 0.00028 0.00028 2.78867 R37 2.64494 0.00067 0.00000 0.00145 0.00145 2.64639 R38 2.64437 0.00084 0.00000 0.00182 0.00182 2.64619 R39 2.61859 -0.00046 0.00000 -0.00096 -0.00096 2.61763 R40 2.05106 -0.00064 0.00000 -0.00181 -0.00181 2.04925 R41 2.64375 0.00071 0.00000 0.00156 0.00156 2.64531 R42 2.04986 -0.00047 0.00000 -0.00132 -0.00132 2.04854 R43 2.64298 0.00047 0.00000 0.00102 0.00103 2.64401 R44 2.71379 -0.00064 0.00000 -0.00160 -0.00160 2.71219 R45 2.61963 -0.00053 0.00000 -0.00111 -0.00111 2.61852 R46 2.05002 -0.00042 0.00000 -0.00117 -0.00117 2.04884 R47 2.04836 -0.00045 0.00000 -0.00126 -0.00126 2.04711 A1 1.55079 0.00115 0.00000 0.00407 0.00406 1.55485 A2 1.86633 -0.00000 0.00000 -0.00002 -0.00002 1.86631 A3 1.79181 0.00086 0.00000 0.00554 0.00554 1.79735 A4 1.79084 0.00139 0.00000 0.00464 0.00464 1.79549 A5 1.90687 0.00066 0.00000 0.00180 0.00179 1.90866 A6 2.09400 -0.00001 0.00000 0.00038 0.00038 2.09438 A7 2.28212 -0.00065 0.00000 -0.00215 -0.00215 2.27997 A8 1.95122 -0.00027 0.00000 -0.00036 -0.00037 1.95085 A9 2.00509 -0.00180 0.00000 -0.00731 -0.00731 1.99778 A10 2.15507 0.00111 0.00000 0.00500 0.00500 2.16006 A11 2.12303 0.00068 0.00000 0.00231 0.00231 2.12534 A12 1.93012 -0.00112 0.00000 -0.00465 -0.00466 1.92546 A13 2.20842 0.00095 0.00000 0.00476 0.00476 2.21317 A14 2.14460 0.00017 0.00000 -0.00006 -0.00006 2.14454 A15 1.93140 -0.00133 0.00000 -0.00583 -0.00583 1.92557 A16 1.88525 0.00056 0.00000 0.00474 0.00474 1.88999 A17 1.90221 0.00045 0.00000 0.00088 0.00086 1.90307 A18 1.95784 0.00054 0.00000 0.00408 0.00409 1.96192 A19 1.87789 0.00012 0.00000 -0.00190 -0.00191 1.87599 A20 1.90869 -0.00034 0.00000 -0.00206 -0.00206 1.90662 A21 1.97137 0.00030 0.00000 0.00155 0.00154 1.97290 A22 2.01749 -0.00113 0.00000 -0.00917 -0.00916 2.00833 A23 2.00158 -0.00016 0.00000 0.00351 0.00352 2.00509 A24 2.12045 0.00084 0.00000 0.00408 0.00408 2.12453 A25 2.10680 0.00000 0.00000 -0.00087 -0.00088 2.10592 A26 2.03690 -0.00017 0.00000 -0.00178 -0.00179 2.03511 A27 2.16313 0.00061 0.00000 0.00639 0.00638 2.16951 A28 1.94159 -0.00026 0.00000 -0.00096 -0.00097 1.94062 A29 2.07753 -0.00004 0.00000 -0.00294 -0.00295 2.07458 A30 2.09247 0.00035 0.00000 0.00104 0.00104 2.09352 A31 2.10162 0.00051 0.00000 0.00101 0.00101 2.10263 A32 2.08047 -0.00049 0.00000 -0.00196 -0.00196 2.07851 A33 2.10094 -0.00002 0.00000 0.00096 0.00096 2.10190 A34 2.11352 -0.00020 0.00000 -0.00029 -0.00030 2.11323 A35 2.07709 -0.00016 0.00000 -0.00010 -0.00011 2.07699 A36 2.07640 0.00038 0.00000 0.00109 0.00110 2.07750 A37 2.01479 0.00004 0.00000 0.00103 0.00101 2.01580 A38 2.07019 -0.00001 0.00000 0.00065 0.00062 2.07080 A39 2.17707 0.00002 0.00000 0.00106 0.00102 2.17809 A40 2.16290 -0.00144 0.00000 -0.00490 -0.00488 2.15802 A41 2.06803 0.00056 0.00000 0.00268 0.00266 2.07068 A42 2.13121 -0.00136 0.00000 -0.00495 -0.00498 2.12623 A43 2.07454 0.00083 0.00000 0.00376 0.00375 2.07830 A44 2.19181 -0.00064 0.00000 -0.00051 -0.00050 2.19131 A45 2.03283 0.00012 0.00000 -0.00340 -0.00341 2.02942 A46 2.14347 -0.00124 0.00000 -0.00543 -0.00543 2.13804 A47 1.93356 0.00056 0.00000 0.00249 0.00250 1.93606 A48 1.93759 0.00052 0.00000 0.00347 0.00347 1.94106 A49 1.99368 -0.00078 0.00000 -0.00287 -0.00287 1.99081 A50 2.19710 -0.00007 0.00000 -0.00039 -0.00038 2.19672 A51 2.09233 0.00085 0.00000 0.00328 0.00328 2.09561 A52 1.93439 -0.00066 0.00000 -0.00323 -0.00324 1.93115 A53 2.10414 0.00010 0.00000 0.00019 0.00019 2.10434 A54 2.24459 0.00056 0.00000 0.00303 0.00303 2.24762 A55 1.99460 0.00056 0.00000 0.00251 0.00250 1.99710 A56 2.07606 0.00041 0.00000 0.00152 0.00152 2.07757 A57 2.21248 -0.00097 0.00000 -0.00399 -0.00399 2.20849 A58 2.12200 -0.00082 0.00000 -0.00332 -0.00332 2.11867 A59 2.08641 0.00034 0.00000 0.00132 0.00132 2.08774 A60 2.07477 0.00048 0.00000 0.00200 0.00200 2.07677 A61 2.10899 -0.00030 0.00000 -0.00122 -0.00122 2.10777 A62 2.09979 0.00038 0.00000 0.00204 0.00204 2.10183 A63 2.07432 -0.00008 0.00000 -0.00080 -0.00080 2.07352 A64 2.09119 -0.00050 0.00000 -0.00209 -0.00209 2.08909 A65 2.10156 -0.00022 0.00000 -0.00189 -0.00189 2.09967 A66 2.09042 0.00072 0.00000 0.00398 0.00398 2.09441 A67 2.09137 0.00109 0.00000 0.00453 0.00453 2.09590 A68 2.09453 -0.00044 0.00000 -0.00182 -0.00182 2.09271 A69 2.09728 -0.00066 0.00000 -0.00271 -0.00271 2.09457 A70 2.09302 -0.00080 0.00000 -0.00348 -0.00348 2.08954 A71 2.08961 0.00081 0.00000 0.00429 0.00429 2.09390 A72 2.10056 -0.00001 0.00000 -0.00082 -0.00082 2.09974 A73 2.10699 0.00004 0.00000 0.00027 0.00027 2.10726 A74 2.07561 0.00050 0.00000 0.00312 0.00312 2.07873 A75 2.10058 -0.00054 0.00000 -0.00339 -0.00339 2.09719 A76 3.14075 0.00002 0.00000 0.00131 0.00131 3.14206 A77 3.14171 -0.00000 0.00000 -0.00017 -0.00017 3.14155 D1 0.01099 -0.00014 0.00000 -0.00777 -0.00777 0.00322 D2 3.13942 -0.00010 0.00000 -0.00510 -0.00511 3.13431 D3 -0.01188 0.00012 0.00000 0.00715 0.00715 -0.00473 D4 3.11921 0.00011 0.00000 0.00587 0.00588 3.12509 D5 -0.84343 -0.00007 0.00000 0.00181 0.00181 -0.84162 D6 1.70980 0.00026 0.00000 -0.00189 -0.00186 1.70794 D7 2.93331 -0.00026 0.00000 -0.00347 -0.00349 2.92982 D8 -0.00861 0.00001 0.00000 0.00007 0.00007 -0.00854 D9 3.13364 0.00004 0.00000 0.00166 0.00166 3.13530 D10 0.00863 -0.00008 0.00000 -0.00323 -0.00323 0.00540 D11 -3.12290 -0.00022 0.00000 -0.00845 -0.00847 -3.13136 D12 0.00077 -0.00010 0.00000 -0.00485 -0.00487 -0.00410 D13 3.12329 -0.00009 0.00000 -0.00373 -0.00375 3.11954 D14 0.00497 0.00006 0.00000 0.00298 0.00297 0.00795 D15 -3.13726 0.00004 0.00000 0.00142 0.00142 -3.13585 D16 -0.00626 0.00012 0.00000 0.00534 0.00533 -0.00093 D17 3.12569 0.00026 0.00000 0.01037 0.01036 3.13605 D18 -3.12605 0.00010 0.00000 0.00402 0.00401 -3.12204 D19 0.00591 0.00024 0.00000 0.00905 0.00904 0.01495 D20 -0.86171 0.00032 0.00000 0.01709 0.01709 -0.84462 D21 -3.01110 0.00012 0.00000 0.01259 0.01259 -2.99851 D22 1.19999 -0.00004 0.00000 0.01186 0.01186 1.21184 D23 2.25611 0.00036 0.00000 0.01854 0.01854 2.27465 D24 0.10672 0.00015 0.00000 0.01404 0.01404 0.12076 D25 -1.96538 -0.00001 0.00000 0.01331 0.01331 -1.95207 D26 -0.00685 0.00012 0.00000 0.00610 0.00609 -0.00075 D27 -3.13614 0.00008 0.00000 0.00364 0.00363 -3.13251 D28 -0.00270 -0.00002 0.00000 -0.00037 -0.00037 -0.00307 D29 -3.13405 -0.00005 0.00000 -0.00348 -0.00349 -3.13754 D30 1.16527 -0.00029 0.00000 -0.00757 -0.00757 1.15770 D31 -1.34898 0.00013 0.00000 0.00145 0.00146 -1.34752 D32 -2.65407 -0.00013 0.00000 -0.00009 -0.00008 -2.65414 D33 -3.01116 -0.00013 0.00000 -0.00282 -0.00282 -3.01399 D34 0.75778 0.00029 0.00000 0.00621 0.00620 0.76398 D35 -0.54731 0.00003 0.00000 0.00467 0.00467 -0.54264 D36 -0.91120 -0.00015 0.00000 -0.00415 -0.00416 -0.91536 D37 2.85774 0.00027 0.00000 0.00487 0.00487 2.86260 D38 1.55265 0.00001 0.00000 0.00333 0.00333 1.55598 D39 -0.04465 0.00034 0.00000 0.01125 0.01125 -0.03340 D40 -2.59000 0.00011 0.00000 0.00479 0.00478 -2.58523 D41 2.45427 0.00041 0.00000 0.00571 0.00572 2.45998 D42 -0.09109 0.00019 0.00000 -0.00075 -0.00075 -0.09184 D43 0.07452 0.00025 0.00000 0.00659 0.00659 0.08111 D44 2.65918 0.00042 0.00000 0.00662 0.00663 2.66581 D45 -2.37848 -0.00008 0.00000 -0.00028 -0.00028 -2.37876 D46 0.20618 0.00010 0.00000 -0.00025 -0.00024 0.20594 D47 -2.92735 -0.00042 0.00000 -0.00493 -0.00492 -2.93228 D48 0.23284 -0.00044 0.00000 -0.00584 -0.00583 0.22701 D49 -0.30917 0.00006 0.00000 0.00326 0.00325 -0.30592 D50 2.85102 0.00004 0.00000 0.00235 0.00234 2.85336 D51 2.23595 0.00026 0.00000 -0.00072 -0.00071 2.23524 D52 -0.88704 0.00024 0.00000 -0.00162 -0.00162 -0.88866 D53 0.12020 0.00006 0.00000 -0.00573 -0.00573 0.11447 D54 3.11798 0.00021 0.00000 0.00520 0.00521 3.12319 D55 -2.45308 -0.00016 0.00000 -0.01148 -0.01149 -2.46457 D56 0.54470 -0.00001 0.00000 -0.00055 -0.00055 0.54415 D57 1.29075 -0.00021 0.00000 -0.00592 -0.00593 1.28482 D58 -1.99466 -0.00006 0.00000 0.00501 0.00502 -1.98964 D59 -0.20295 -0.00027 0.00000 -0.00352 -0.00352 -0.20647 D60 -2.55073 -0.00040 0.00000 -0.00614 -0.00614 -2.55687 D61 2.29029 -0.00028 0.00000 -0.00869 -0.00869 2.28160 D62 -0.05749 -0.00041 0.00000 -0.01131 -0.01131 -0.06880 D63 3.13938 -0.00021 0.00000 -0.00633 -0.00633 3.13305 D64 -0.19637 -0.00012 0.00000 -0.00219 -0.00219 -0.19855 D65 -0.02103 -0.00019 0.00000 -0.00544 -0.00544 -0.02648 D66 2.92641 -0.00011 0.00000 -0.00130 -0.00130 2.92511 D67 -2.81986 0.00006 0.00000 0.00322 0.00322 -2.81664 D68 0.53069 -0.00020 0.00000 -0.01024 -0.01024 0.52045 D69 0.51178 -0.00001 0.00000 -0.00081 -0.00081 0.51097 D70 -2.42085 -0.00028 0.00000 -0.01426 -0.01427 -2.43512 D71 -0.27920 0.00012 0.00000 0.00337 0.00335 -0.27585 D72 2.63893 0.00040 0.00000 0.01770 0.01770 2.65663 D73 2.73173 0.00024 0.00000 0.00938 0.00935 2.74108 D74 -0.26060 -0.00009 0.00000 -0.00265 -0.00264 -0.26324 D75 -0.10239 0.00009 0.00000 -0.00093 -0.00093 -0.10332 D76 3.02536 0.00013 0.00000 0.00183 0.00183 3.02719 D77 1.22455 -0.00013 0.00000 -0.00141 -0.00142 1.22313 D78 -1.93088 -0.00009 0.00000 0.00135 0.00134 -1.92954 D79 -2.71242 0.00001 0.00000 0.00082 0.00082 -2.71160 D80 0.41533 0.00005 0.00000 0.00358 0.00358 0.41891 D81 0.01094 -0.00009 0.00000 -0.00549 -0.00549 0.00545 D82 3.14133 -0.00004 0.00000 -0.00205 -0.00205 3.13929 D83 -3.11908 -0.00007 0.00000 -0.00406 -0.00406 -3.12314 D84 0.01132 -0.00002 0.00000 -0.00062 -0.00062 0.01070 D85 -2.96059 0.00003 0.00000 0.00175 0.00175 -2.95884 D86 0.18185 0.00003 0.00000 0.00176 0.00176 0.18361 D87 0.19267 -0.00003 0.00000 -0.00184 -0.00184 0.19083 D88 -2.94808 -0.00003 0.00000 -0.00183 -0.00183 -2.94991 D89 -3.13159 -0.00001 0.00000 -0.00066 -0.00066 -3.13225 D90 0.02363 -0.00004 0.00000 -0.00207 -0.00207 0.02157 D91 0.00916 -0.00001 0.00000 -0.00067 -0.00067 0.00849 D92 -3.11880 -0.00004 0.00000 -0.00208 -0.00208 -3.12087 D93 3.13327 0.00002 0.00000 0.00099 0.00099 3.13426 D94 -0.00809 0.00003 0.00000 0.00153 0.00153 -0.00656 D95 -0.00750 0.00002 0.00000 0.00100 0.00100 -0.00650 D96 3.13433 0.00003 0.00000 0.00154 0.00155 3.13587 D97 -0.00449 -0.00000 0.00000 -0.00012 -0.00012 -0.00461 D98 -3.13984 -0.00001 0.00000 -0.00042 -0.00042 -3.14026 D99 3.12366 0.00003 0.00000 0.00129 0.00129 3.12495 D100 -0.01168 0.00002 0.00000 0.00099 0.00099 -0.01070 D101 -0.00195 0.00001 0.00000 0.00060 0.00060 -0.00136 D102 -3.13984 0.00000 0.00000 0.00008 0.00008 -3.13976 D103 3.13343 0.00002 0.00000 0.00087 0.00087 3.13431 D104 -0.00446 0.00001 0.00000 0.00036 0.00036 -0.00409 D105 0.00359 -0.00001 0.00000 -0.00027 -0.00027 0.00332 D106 -3.13946 -0.00002 0.00000 -0.00070 -0.00070 -3.14016 D107 3.14147 0.00001 0.00000 0.00025 0.00025 -3.14147 D108 -0.00158 -0.00000 0.00000 -0.00019 -0.00019 -0.00176 D109 0.00120 -0.00001 0.00000 -0.00054 -0.00054 0.00066 D110 -3.14063 -0.00002 0.00000 -0.00109 -0.00109 3.14147 D111 -3.13893 -0.00000 0.00000 -0.00011 -0.00011 -3.13904 D112 0.00243 -0.00002 0.00000 -0.00066 -0.00066 0.00177 Item Value Threshold Converged? Maximum Force 0.003173 0.000002 NO RMS Force 0.000622 0.000001 NO Maximum Displacement 0.087675 0.000006 NO RMS Displacement 0.014002 0.000004 NO Predicted change in Energy=-1.737213D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647579 5.291053 7.264961 2 9 0 -1.127206 8.019540 3.888344 3 9 0 3.864288 9.728370 3.917507 4 8 0 3.113055 5.659707 4.842348 5 1 0 3.317462 5.428507 3.914526 6 7 0 5.309099 7.396343 0.944762 7 7 0 4.429081 6.003588 2.477073 8 7 0 4.995279 7.075531 3.083995 9 7 0 2.040118 7.526902 8.460173 10 7 0 -0.451582 9.363329 15.421112 11 6 0 4.638614 6.246216 1.195674 12 6 0 5.512098 7.891524 2.153639 13 6 0 4.949738 7.199082 4.530576 14 6 0 3.539610 6.955848 5.036357 15 6 0 2.425749 8.043647 4.917892 16 6 0 1.063731 7.565505 4.570798 17 6 0 0.104313 8.438849 4.213644 18 6 0 0.336001 9.860921 4.409861 19 6 0 1.620841 10.252421 4.345107 20 6 0 2.651867 9.414385 4.422627 21 6 0 3.070744 7.582329 6.283952 22 6 0 2.290838 6.909349 7.342644 23 6 0 1.008539 5.498779 8.842792 24 6 0 1.313776 6.740301 9.326901 25 6 0 0.935722 7.286880 10.644482 26 6 0 0.391691 6.470656 11.643958 27 6 0 0.031139 6.999497 12.872405 28 6 0 0.217117 8.364408 13.121366 29 6 0 0.766300 9.189107 12.133497 30 6 0 1.121173 8.649708 10.907459 31 6 0 -0.152796 8.916620 14.393416 32 1 0 4.297505 5.569833 0.425441 33 1 0 6.012150 8.816573 2.398079 34 1 0 0.848239 6.506375 4.624918 35 1 0 -0.483443 10.477707 4.772975 36 1 0 3.702570 8.361837 6.697043 37 1 0 0.442097 4.709206 9.314414 38 1 0 0.255844 5.408590 11.472146 39 1 0 -0.388200 6.360510 13.641168 40 1 0 0.910764 10.245745 12.328781 41 1 0 1.546843 9.281727 10.137488 42 1 0 5.322709 8.183353 4.800658 43 1 0 5.593941 6.435640 4.974043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.152244 0.000000 3 F 5.984065 5.275979 0.000000 4 O 2.855272 4.945579 4.239540 0.000000 5 H 3.746040 5.144824 4.334495 0.977799 0.000000 6 N 7.601572 7.104862 4.045126 4.798926 4.081482 7 N 5.582860 6.076847 4.033341 2.728499 1.905960 8 N 5.645523 6.246835 3.001906 2.939239 2.493498 9 N 2.565472 5.583570 5.367483 4.210258 5.166990 10 N 9.354823 11.630434 12.291986 11.761535 12.731459 11 C 6.833364 6.606045 4.487021 3.996193 3.131492 12 C 6.915386 6.863377 3.033235 4.238581 3.739465 13 C 4.692728 6.165619 2.819814 2.416668 2.485715 14 C 3.364224 4.922250 3.007344 1.378249 1.908042 15 C 3.700142 3.699194 2.430732 2.482189 2.939532 16 C 3.573867 2.339251 3.598318 2.811678 3.174391 17 C 4.647669 1.340999 3.985972 4.143842 4.413157 18 C 5.545767 2.409074 3.564939 5.054629 5.364771 19 C 5.756860 3.570175 2.343186 4.854582 5.131673 20 C 5.107772 4.063550 1.350443 3.806110 4.072887 21 C 2.870143 4.853130 3.291697 2.403432 3.211542 22 C 1.743187 4.984750 4.706824 2.913610 3.872834 23 C 1.714956 5.955014 7.092473 4.523100 5.442782 24 C 2.542311 6.096946 6.685448 4.951394 5.918562 25 C 3.988888 7.101962 7.732371 6.407279 7.376892 26 C 4.705777 8.053300 9.075774 7.370574 8.330086 27 C 6.080714 9.115679 10.115828 8.704887 9.670136 28 C 6.766773 9.336746 9.993661 9.178452 10.148771 29 C 6.298739 8.540245 8.797205 8.433550 9.391593 30 C 4.982516 7.397317 7.586015 7.049346 8.006307 31 C 8.197619 10.588237 11.249025 10.606421 11.576561 32 H 7.340222 6.886236 5.447535 4.573846 3.626868 33 H 7.427335 7.336657 2.784483 4.934066 4.586931 34 H 3.014263 2.595110 4.469702 2.427656 2.786309 35 H 6.136174 2.690648 4.494006 6.012714 6.377949 36 H 3.738346 5.597561 3.101513 3.330003 4.061420 37 H 2.447854 6.547004 8.125885 5.294982 6.159863 38 H 4.432961 8.139038 9.420931 7.223637 8.154233 39 H 6.778212 9.920489 11.134438 9.495743 10.450270 40 H 7.122791 8.963832 8.929754 9.051436 9.989878 41 H 4.918033 6.913426 6.652684 6.603829 7.530449 42 H 5.286281 6.516176 2.300875 3.354563 3.520713 43 H 4.704483 6.990086 3.866528 2.602732 2.705411 6 7 8 9 10 6 N 0.000000 7 N 2.249928 0.000000 8 N 2.185800 1.355726 0.000000 9 N 8.196627 6.620054 6.151423 0.000000 10 N 15.704114 14.235760 13.678698 7.618117 0.000000 11 C 1.354732 1.320892 2.093019 7.820824 15.426911 12 C 1.322043 2.200417 1.341085 7.208326 14.620449 13 C 3.609171 2.432522 1.452562 4.900519 12.347551 14 C 4.479540 2.871914 2.438239 3.781150 11.382826 15 C 4.951613 3.759358 3.301955 3.600485 10.969878 16 C 5.585687 4.260146 4.231752 4.010245 11.102147 17 C 6.233956 5.258306 5.201566 4.755208 11.259264 18 C 6.543146 5.947100 5.587951 4.975609 11.050590 19 C 5.772587 5.424789 4.803109 4.953586 11.303244 20 C 4.819639 4.310128 3.571240 4.498734 11.428066 21 C 5.792390 4.339335 3.768342 2.408568 9.953212 22 C 7.090837 5.391314 5.047545 1.301193 8.877192 23 C 9.190998 7.244123 7.179414 2.307344 7.767947 24 C 9.308773 7.560953 7.255323 1.377509 6.865579 25 C 10.640628 8.975352 8.584033 2.459371 5.390033 26 C 11.811460 10.027484 9.738165 3.737573 4.831724 27 C 13.049253 11.331224 10.975492 4.876673 3.509506 28 C 13.233862 11.688245 11.191105 5.074590 2.594964 29 C 12.208145 10.807868 10.210041 4.228338 3.510272 30 C 10.879568 9.434809 8.870926 2.845060 4.832792 31 C 14.594856 13.094983 12.561659 6.476385 1.159733 32 H 2.151548 2.101107 3.133995 8.572213 16.180686 33 H 2.150224 3.228812 2.129727 7.361336 14.549164 34 H 5.851056 4.205765 4.460529 4.143819 11.243200 35 H 7.596286 7.030063 6.666622 5.354534 10.706338 36 H 6.049946 4.888486 4.047196 2.563102 9.714389 37 H 10.047860 8.020018 8.071498 3.350046 7.729896 38 H 11.845352 9.933844 9.777628 4.091804 5.633360 39 H 13.954601 12.164317 11.872110 5.839513 3.491294 40 H 12.532371 11.288516 10.592430 4.861447 3.492443 41 H 10.110166 8.816771 8.155414 2.477118 5.649517 42 H 3.935416 3.308925 2.069157 4.959676 12.146145 43 H 4.152010 2.788983 2.083300 5.096432 12.420184 11 12 13 14 15 11 C 0.000000 12 C 2.094686 0.000000 13 C 3.482287 2.538809 0.000000 14 C 4.057368 3.616111 1.517708 0.000000 15 C 4.688543 4.146056 2.689576 1.561418 0.000000 16 C 5.090361 5.073156 3.903452 2.591989 1.484651 17 C 5.871598 5.812687 5.011548 3.831112 2.457889 18 C 6.473761 5.980055 5.327901 4.369790 2.815605 19 C 5.922462 5.051559 4.520932 3.876454 2.419637 20 C 4.939401 3.955798 3.193655 2.684988 1.474904 21 C 5.489443 4.807837 2.598427 1.472687 1.579542 22 C 6.613399 6.186029 3.880905 2.623081 2.680346 23 C 8.497913 8.411423 6.084348 4.797741 4.887706 24 C 8.798609 8.390883 6.036177 4.838344 4.730175 25 C 10.201684 9.664534 7.314361 6.192001 5.965459 26 C 11.280663 10.876745 8.479776 7.335203 7.200809 27 C 12.575464 12.071809 9.685998 8.585739 8.372495 28 C 12.894126 12.188169 9.877112 8.853833 8.501642 29 C 11.970438 11.126719 8.903132 7.940282 7.492049 30 C 10.605090 9.822649 7.578052 6.571746 6.159882 31 C 14.292273 13.526048 11.236610 10.248563 9.858830 32 H 1.080328 3.138814 4.464526 4.874012 5.459427 33 H 3.152635 1.079591 2.879677 4.066480 4.450746 34 H 5.118040 5.456870 4.160653 2.759490 2.222066 35 H 7.545732 7.035324 6.350401 5.353300 3.795926 36 H 5.968005 4.913054 2.756992 2.182026 2.212892 37 H 9.267529 9.333207 7.028756 5.739666 5.863683 38 H 11.203399 10.983066 8.568774 7.388945 7.389875 39 H 13.422826 13.004647 10.592435 9.477600 9.319163 40 H 12.403191 11.412631 9.295561 8.421027 7.878178 41 H 9.936268 9.022071 6.881466 5.949989 5.435946 42 H 4.149263 2.669782 1.086664 2.177559 2.902695 43 H 3.901871 3.175054 1.092934 2.120089 3.553348 16 17 18 19 20 16 C 0.000000 17 C 1.345649 0.000000 18 C 2.413385 1.454122 0.000000 19 C 2.753330 2.367738 1.344723 0.000000 20 C 2.441821 2.735941 2.358557 1.330912 0.000000 21 C 2.638803 3.717461 4.022812 3.604265 2.645075 22 C 3.101526 4.112287 4.597215 4.539852 3.864201 23 C 4.745981 5.557935 6.255515 6.572761 6.129466 24 C 4.833633 5.522071 5.905218 6.103077 5.743964 25 C 6.081419 6.585890 6.771695 6.996138 6.795801 26 C 7.188875 7.691940 7.989315 8.311786 8.119210 27 C 8.384706 8.777883 8.938419 9.264096 9.170532 28 C 8.629439 8.908747 8.839909 9.086130 9.093873 29 C 7.740734 7.982805 7.764730 7.906952 7.941261 30 C 6.429003 6.773894 6.655998 6.773687 6.706774 31 C 9.989458 10.194221 10.040019 10.290708 10.369694 32 H 5.623521 6.337554 7.069835 6.667454 5.784998 33 H 5.547317 6.192050 6.112005 5.013598 3.968334 34 H 1.082184 2.111168 3.400239 3.835110 3.427903 35 H 3.303868 2.194368 1.088009 2.159129 3.329198 36 H 3.481168 4.372717 4.337308 3.665993 2.717500 37 H 5.571963 6.327890 7.113794 7.537286 7.138023 38 H 7.275546 7.867101 8.348984 8.724712 8.454765 39 H 9.264542 9.666451 9.899211 10.276185 10.175936 40 H 8.209347 8.352885 7.949071 8.015192 8.138174 41 H 5.845243 6.154939 5.882798 5.873620 5.822226 42 H 4.309694 5.257520 5.275815 4.265254 2.965088 43 H 4.686364 5.892968 6.300539 5.545169 4.222889 21 22 23 24 25 21 C 0.000000 22 C 1.477154 0.000000 23 C 3.891212 2.425786 0.000000 24 C 3.613238 2.218221 1.367080 0.000000 25 C 4.864137 3.589011 2.539428 1.475700 0.000000 26 C 6.094490 4.722342 3.028461 2.508326 1.400409 27 C 7.279190 5.974330 4.409676 3.779277 2.421673 28 C 7.450171 6.309606 5.210026 4.270637 2.795069 29 C 6.489173 5.520306 4.950347 3.764752 2.421639 30 C 5.130005 4.135804 3.768805 2.486181 1.400303 31 C 8.828077 7.727475 6.621160 5.705854 4.230299 32 H 6.314843 7.325894 9.037375 9.460900 10.893972 33 H 5.027448 6.475677 8.807849 8.625207 9.803736 34 H 2.974828 3.103146 4.339517 4.730761 6.070584 35 H 4.826853 5.199328 6.601450 6.159257 6.831544 36 H 1.085118 2.125914 4.478743 3.905364 4.938952 37 H 4.934401 3.485161 1.080143 2.210278 2.942303 38 H 6.290163 4.842134 2.736455 2.737654 2.162229 39 H 8.221056 6.866576 5.071280 4.653371 3.404565 40 H 6.949766 6.156111 5.890277 4.632692 3.404757 41 H 4.478836 3.740703 4.034440 2.677726 2.147074 42 H 2.762741 4.156564 6.492908 6.216174 7.362038 43 H 3.065499 4.092086 6.072137 6.112284 7.387658 26 27 28 29 30 26 C 0.000000 27 C 1.385190 0.000000 28 C 2.408216 1.399840 0.000000 29 C 2.787464 2.425044 1.399148 0.000000 30 C 2.413056 2.787899 2.408338 1.385660 0.000000 31 C 3.720044 2.454112 1.435230 2.454836 3.721039 32 H 11.913102 13.235284 13.625187 12.753318 11.377497 33 H 11.071547 12.197777 12.197366 11.065084 9.816265 34 H 7.033963 8.302522 8.720105 7.973865 6.643696 35 H 8.002045 8.829694 8.640164 7.576254 6.599111 36 H 6.245835 7.312351 7.308920 6.233866 4.947130 37 H 2.920963 4.251308 5.282423 5.303003 4.304241 38 H 1.084416 2.131245 3.385009 3.871725 3.401839 39 H 2.146907 1.084041 2.156898 3.406890 3.871924 40 H 3.871656 3.406963 2.156100 1.084201 2.147501 41 H 3.392042 3.871137 3.393106 2.145198 1.083282 42 H 8.606918 9.723957 9.763915 8.691544 7.427209 43 H 8.458866 9.677129 9.950339 9.063415 7.753270 31 32 33 34 35 31 C 0.000000 32 H 15.036971 0.000000 33 H 13.487204 4.168048 0.000000 34 H 10.111128 5.514540 6.079621 0.000000 35 H 9.751882 8.114539 7.112821 4.191274 0.000000 36 H 8.625879 6.890734 4.901228 3.985429 5.069679 37 H 6.622121 9.727214 9.784255 5.038466 7.399791 38 H 4.583348 11.763958 11.273335 6.959928 8.433349 39 H 2.674881 14.044090 13.168287 9.101804 9.777793 40 H 2.675902 13.229651 11.255466 8.563662 7.686860 41 H 4.597282 10.754914 8.947278 6.211205 5.859218 42 H 11.069772 5.198466 2.578504 4.781633 6.243094 43 H 11.309502 4.808341 3.532609 4.759052 7.301598 36 37 38 39 40 36 H 0.000000 37 H 5.551849 0.000000 38 H 6.588110 2.275881 0.000000 39 H 8.304251 4.704998 2.454711 0.000000 40 H 6.561994 6.321339 4.955887 4.301711 0.000000 41 H 4.162934 4.775549 4.295251 4.955166 2.477032 42 H 2.500597 7.500937 8.825032 10.681379 8.966123 43 H 3.202538 6.954200 8.472040 10.531416 9.515315 41 42 43 41 H 0.000000 42 H 6.629129 0.000000 43 H 7.151251 1.777112 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3230560 0.0641098 0.0618056 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.3237212337 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.2896488751 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.007267 -0.001364 0.001445 Rot= 1.000000 0.000030 -0.000062 -0.000372 Ang= 0.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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 3.22D-15 for 1003. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2358 1851. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1003. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2509 1735. Error on total polarization charges = 0.00799 SCF Done: E(RwB97XD) = -1754.30993105 A.U. after 12 cycles NFock= 12 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 0.000471550 -0.000426857 0.000094496 2 9 -0.000602996 -0.000343163 0.000007426 3 9 -0.000203379 -0.000734842 0.000159863 4 8 0.000011754 0.000280461 0.001082604 5 1 -0.000003380 0.000019927 -0.000249932 6 7 0.000390587 0.000327841 -0.001370145 7 7 -0.000246943 0.000253867 0.000471851 8 7 0.000085253 -0.000698837 -0.001144001 9 7 0.000004966 0.000070758 0.000554107 10 7 -0.000031335 0.000006310 0.000094631 11 6 0.000860830 0.001180668 0.001001159 12 6 -0.000899244 -0.000716540 0.000197684 13 6 -0.000436964 -0.000035220 0.000042464 14 6 0.000123333 -0.001262438 0.000317664 15 6 -0.000461126 0.001992072 -0.000932298 16 6 0.000092137 -0.000436686 0.000017929 17 6 0.000800524 0.001019563 0.000334264 18 6 -0.000702037 -0.001622432 -0.000326221 19 6 0.000275627 0.002692654 -0.000005252 20 6 0.000684175 -0.001989409 0.000358230 21 6 0.000194450 -0.000676417 0.000341507 22 6 -0.000633838 -0.000222536 -0.000151404 23 6 -0.000203784 0.000312578 -0.000348345 24 6 0.000428014 0.000207703 -0.000075847 25 6 0.000019041 0.000313145 0.000015181 26 6 0.000083082 -0.000041004 -0.000204707 27 6 -0.000054863 0.000259019 0.000280622 28 6 0.000023168 -0.000239434 -0.000196157 29 6 -0.000125470 0.000170206 0.000362329 30 6 0.000009652 -0.000525007 -0.000245487 31 6 0.000009564 0.000086177 0.000024035 32 1 0.000050523 0.000120336 0.000102606 33 1 -0.000028430 0.000015889 -0.000035622 34 1 -0.000008562 0.000106111 -0.000113878 35 1 0.000014444 0.000051672 -0.000085717 36 1 -0.000001242 0.000089357 -0.000162483 37 1 0.000014812 -0.000009617 -0.000175442 38 1 -0.000000529 0.000040351 0.000021680 39 1 0.000015693 0.000037497 -0.000015310 40 1 -0.000009739 -0.000068268 -0.000010114 41 1 0.000009730 0.000020401 -0.000040156 42 1 -0.000154518 0.000260075 -0.000148584 43 1 0.000135471 0.000114072 0.000154769 ------------------------------------------------------------------- Cartesian Forces: Max 0.002692654 RMS 0.000548335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001606444 RMS 0.000400992 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= -1.20D-04 DEPred=-1.74D-04 R= 6.91D-01 TightC=F SS= 1.41D+00 RLast= 7.01D-02 DXNew= 5.0454D-01 2.1027D-01 Trust test= 6.91D-01 RLast= 7.01D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00520 0.01007 0.01070 0.01089 0.01213 Eigenvalues --- 0.01434 0.01565 0.01612 0.01612 0.01643 Eigenvalues --- 0.01719 0.01773 0.01787 0.01873 0.01975 Eigenvalues --- 0.02023 0.02097 0.02103 0.02105 0.02153 Eigenvalues --- 0.02158 0.02175 0.02187 0.02188 0.02212 Eigenvalues --- 0.02213 0.02217 0.02285 0.02382 0.02483 Eigenvalues --- 0.02495 0.02519 0.02541 0.02569 0.02587 Eigenvalues --- 0.02716 0.02836 0.04529 0.04557 0.05107 Eigenvalues --- 0.05664 0.09136 0.09180 0.11219 0.12589 Eigenvalues --- 0.14410 0.15742 0.15897 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16038 0.17595 0.19369 0.20506 0.21270 Eigenvalues --- 0.22029 0.22196 0.22626 0.22953 0.23260 Eigenvalues --- 0.23477 0.23814 0.23972 0.24178 0.24453 Eigenvalues --- 0.24622 0.24871 0.24954 0.24999 0.24999 Eigenvalues --- 0.25000 0.25000 0.30090 0.30506 0.30536 Eigenvalues --- 0.31686 0.32588 0.33337 0.34035 0.34729 Eigenvalues --- 0.34906 0.34995 0.35068 0.35196 0.35315 Eigenvalues --- 0.35395 0.35418 0.35454 0.35570 0.35723 Eigenvalues --- 0.35885 0.35942 0.35970 0.36764 0.38107 Eigenvalues --- 0.40259 0.41926 0.42531 0.45729 0.45980 Eigenvalues --- 0.46748 0.46867 0.47937 0.48296 0.49237 Eigenvalues --- 0.49717 0.50012 0.51606 0.52683 0.54148 Eigenvalues --- 0.54816 0.55441 0.56837 0.58056 0.60614 Eigenvalues --- 0.62132 0.64179 1.28154 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.75212054D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.08661 -0.08661 Iteration 1 RMS(Cart)= 0.02703256 RMS(Int)= 0.00017203 Iteration 2 RMS(Cart)= 0.00037719 RMS(Int)= 0.00000390 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00008 -0.00001 -0.00020 -0.00022 3.29393 R2 3.24080 -0.00008 -0.00014 -0.00080 -0.00094 3.23985 R3 2.53412 0.00066 0.00030 0.00211 0.00241 2.53653 R4 2.55197 -0.00041 -0.00026 -0.00165 -0.00191 2.55006 R5 1.84777 0.00023 -0.00049 -0.00167 -0.00216 1.84561 R6 2.60451 -0.00040 -0.00003 -0.00076 -0.00079 2.60372 R7 2.56007 -0.00035 0.00025 0.00056 0.00082 2.56089 R8 2.49830 -0.00021 0.00046 0.00163 0.00209 2.50039 R9 2.56195 -0.00118 0.00009 -0.00136 -0.00128 2.56067 R10 2.49612 0.00029 -0.00009 0.00002 -0.00007 2.49606 R11 2.53428 0.00002 -0.00032 -0.00132 -0.00165 2.53264 R12 2.74494 0.00074 0.00011 0.00197 0.00209 2.74703 R13 2.45890 0.00027 0.00013 0.00085 0.00098 2.45988 R14 2.60312 -0.00049 0.00024 0.00022 0.00047 2.60358 R15 2.19158 0.00009 0.00007 0.00034 0.00041 2.19199 R16 2.04152 -0.00016 -0.00004 -0.00053 -0.00057 2.04096 R17 2.04013 -0.00001 -0.00009 -0.00037 -0.00046 2.03967 R18 2.86805 0.00014 -0.00006 0.00012 0.00007 2.86812 R19 2.05350 0.00014 -0.00016 -0.00033 -0.00049 2.05301 R20 2.06535 0.00006 -0.00023 -0.00081 -0.00104 2.06430 R21 2.95065 -0.00027 0.00042 0.00212 0.00254 2.95319 R22 2.78298 -0.00009 -0.00027 -0.00153 -0.00179 2.78119 R23 2.80558 -0.00032 -0.00025 -0.00201 -0.00227 2.80332 R24 2.78716 -0.00128 -0.00017 -0.00366 -0.00383 2.78334 R25 2.98490 0.00081 0.00013 0.00206 0.00219 2.98709 R26 2.54291 -0.00003 -0.00001 -0.00013 -0.00014 2.54276 R27 2.04503 -0.00011 -0.00004 -0.00041 -0.00045 2.04458 R28 2.74789 -0.00040 -0.00016 -0.00129 -0.00146 2.74644 R29 2.54116 0.00109 0.00028 0.00277 0.00305 2.54421 R30 2.05604 -0.00001 -0.00007 -0.00033 -0.00040 2.05564 R31 2.51506 0.00135 0.00031 0.00303 0.00335 2.51840 R32 2.79142 -0.00003 0.00001 -0.00002 -0.00001 2.79140 R33 2.05057 0.00000 -0.00013 -0.00055 -0.00068 2.04989 R34 2.58341 0.00020 -0.00002 0.00017 0.00015 2.58355 R35 2.04117 -0.00008 -0.00009 -0.00053 -0.00061 2.04056 R36 2.78867 0.00012 0.00002 0.00035 0.00038 2.78905 R37 2.64639 0.00001 0.00013 0.00053 0.00066 2.64705 R38 2.64619 -0.00033 0.00016 0.00008 0.00024 2.64643 R39 2.61763 0.00029 -0.00008 0.00013 0.00004 2.61768 R40 2.04925 -0.00004 -0.00016 -0.00074 -0.00089 2.04835 R41 2.64531 -0.00022 0.00014 0.00019 0.00033 2.64564 R42 2.04854 -0.00004 -0.00011 -0.00055 -0.00067 2.04788 R43 2.64401 -0.00012 0.00009 0.00017 0.00026 2.64426 R44 2.71219 0.00015 -0.00014 -0.00028 -0.00042 2.71177 R45 2.61852 0.00033 -0.00010 0.00014 0.00004 2.61856 R46 2.04884 -0.00007 -0.00010 -0.00057 -0.00067 2.04817 R47 2.04711 0.00004 -0.00011 -0.00035 -0.00046 2.04665 A1 1.55485 -0.00035 0.00035 0.00035 0.00069 1.55554 A2 1.86631 -0.00009 -0.00000 -0.00046 -0.00046 1.86585 A3 1.79735 -0.00138 0.00048 -0.00239 -0.00190 1.79545 A4 1.79549 -0.00066 0.00040 -0.00064 -0.00024 1.79525 A5 1.90866 0.00005 0.00016 0.00055 0.00070 1.90936 A6 2.09438 0.00098 0.00003 0.00325 0.00329 2.09767 A7 2.27997 -0.00103 -0.00019 -0.00385 -0.00404 2.27593 A8 1.95085 -0.00017 -0.00003 -0.00067 -0.00071 1.95015 A9 1.99778 0.00118 -0.00063 0.00146 0.00083 1.99861 A10 2.16006 -0.00061 0.00043 -0.00035 0.00009 2.16015 A11 2.12534 -0.00057 0.00020 -0.00111 -0.00091 2.12443 A12 1.92546 0.00081 -0.00040 0.00103 0.00062 1.92608 A13 2.21317 -0.00044 0.00041 0.00019 0.00059 2.21376 A14 2.14454 -0.00037 -0.00001 -0.00120 -0.00121 2.14334 A15 1.92557 0.00150 -0.00050 0.00347 0.00295 1.92852 A16 1.88999 -0.00085 0.00041 -0.00523 -0.00481 1.88518 A17 1.90307 -0.00004 0.00007 0.00493 0.00499 1.90806 A18 1.96192 -0.00063 0.00035 -0.00392 -0.00357 1.95836 A19 1.87599 -0.00018 -0.00017 0.00225 0.00206 1.87805 A20 1.90662 0.00022 -0.00018 -0.00117 -0.00134 1.90529 A21 1.97290 0.00101 0.00013 0.00532 0.00545 1.97836 A22 2.00833 0.00045 -0.00079 0.00032 -0.00047 2.00786 A23 2.00509 -0.00035 0.00030 -0.00074 -0.00044 2.00466 A24 2.12453 -0.00143 0.00035 -0.00632 -0.00597 2.11856 A25 2.10592 -0.00053 -0.00008 -0.00208 -0.00216 2.10376 A26 2.03511 0.00040 -0.00015 0.00185 0.00169 2.03681 A27 2.16951 -0.00072 0.00055 -0.00443 -0.00387 2.16564 A28 1.94062 0.00028 -0.00008 0.00092 0.00083 1.94145 A29 2.07458 0.00003 -0.00026 -0.00010 -0.00035 2.07423 A30 2.09352 -0.00011 0.00009 0.00207 0.00216 2.09568 A31 2.10263 -0.00030 0.00009 -0.00133 -0.00124 2.10139 A32 2.07851 0.00021 -0.00017 0.00044 0.00028 2.07879 A33 2.10190 0.00009 0.00008 0.00090 0.00098 2.10288 A34 2.11323 -0.00037 -0.00003 -0.00127 -0.00130 2.11193 A35 2.07699 -0.00000 -0.00001 -0.00005 -0.00006 2.07693 A36 2.07750 0.00039 0.00009 0.00161 0.00170 2.07920 A37 2.01580 0.00045 0.00009 0.00259 0.00267 2.01847 A38 2.07080 -0.00017 0.00005 -0.00061 -0.00057 2.07023 A39 2.17809 -0.00028 0.00009 -0.00093 -0.00086 2.17723 A40 2.15802 -0.00161 -0.00042 -0.00616 -0.00658 2.15144 A41 2.07068 -0.00127 0.00023 -0.00314 -0.00292 2.06777 A42 2.12623 0.00037 -0.00043 -0.00082 -0.00125 2.12498 A43 2.07830 0.00089 0.00032 0.00387 0.00419 2.08249 A44 2.19131 0.00053 -0.00004 0.00011 0.00007 2.19138 A45 2.02942 -0.00053 -0.00029 -0.00101 -0.00131 2.02811 A46 2.13804 0.00081 -0.00047 -0.00073 -0.00120 2.13684 A47 1.93606 -0.00077 0.00022 -0.00164 -0.00142 1.93464 A48 1.94106 0.00005 0.00030 0.00155 0.00185 1.94291 A49 1.99081 0.00032 -0.00025 0.00000 -0.00026 1.99055 A50 2.19672 -0.00007 -0.00003 -0.00038 -0.00042 2.19630 A51 2.09561 -0.00025 0.00028 0.00033 0.00062 2.09623 A52 1.93115 0.00030 -0.00028 -0.00019 -0.00048 1.93067 A53 2.10434 -0.00030 0.00002 -0.00110 -0.00109 2.10325 A54 2.24762 0.00000 0.00026 0.00137 0.00163 2.24925 A55 1.99710 -0.00010 0.00022 0.00045 0.00066 1.99776 A56 2.07757 -0.00010 0.00013 0.00026 0.00040 2.07797 A57 2.20849 0.00021 -0.00035 -0.00073 -0.00108 2.20741 A58 2.11867 0.00017 -0.00029 -0.00063 -0.00092 2.11775 A59 2.08774 -0.00008 0.00011 0.00023 0.00035 2.08808 A60 2.07677 -0.00009 0.00017 0.00040 0.00058 2.07735 A61 2.10777 0.00004 -0.00011 -0.00030 -0.00041 2.10737 A62 2.10183 -0.00000 0.00018 0.00074 0.00091 2.10274 A63 2.07352 -0.00004 -0.00007 -0.00043 -0.00050 2.07302 A64 2.08909 0.00001 -0.00018 -0.00070 -0.00088 2.08821 A65 2.09967 0.00002 -0.00016 -0.00059 -0.00075 2.09892 A66 2.09441 -0.00003 0.00034 0.00129 0.00163 2.09604 A67 2.09590 -0.00003 0.00039 0.00150 0.00189 2.09779 A68 2.09271 0.00004 -0.00016 -0.00052 -0.00067 2.09204 A69 2.09457 -0.00001 -0.00023 -0.00099 -0.00122 2.09335 A70 2.08954 -0.00000 -0.00030 -0.00126 -0.00157 2.08798 A71 2.09390 0.00000 0.00037 0.00153 0.00190 2.09580 A72 2.09974 0.00000 -0.00007 -0.00026 -0.00033 2.09941 A73 2.10726 0.00008 0.00002 0.00036 0.00039 2.10765 A74 2.07873 -0.00005 0.00027 0.00093 0.00120 2.07992 A75 2.09719 -0.00003 -0.00029 -0.00129 -0.00158 2.09561 A76 3.14206 -0.00007 0.00011 -0.00277 -0.00266 3.13940 A77 3.14155 0.00001 -0.00001 0.00030 0.00029 3.14183 D1 0.00322 0.00028 -0.00067 0.00908 0.00841 0.01163 D2 3.13431 0.00016 -0.00044 0.00386 0.00342 3.13773 D3 -0.00473 -0.00026 0.00062 -0.00876 -0.00814 -0.01287 D4 3.12509 -0.00010 0.00051 -0.00291 -0.00240 3.12268 D5 -0.84162 0.00011 0.00016 -0.00031 -0.00014 -0.84177 D6 1.70794 -0.00038 -0.00016 -0.00357 -0.00373 1.70421 D7 2.92982 0.00013 -0.00030 -0.00296 -0.00327 2.92655 D8 -0.00854 0.00003 0.00001 0.00119 0.00119 -0.00735 D9 3.13530 -0.00006 0.00014 -0.00161 -0.00147 3.13384 D10 0.00540 0.00008 -0.00028 0.00183 0.00155 0.00695 D11 -3.13136 -0.00002 -0.00073 -0.00349 -0.00424 -3.13560 D12 -0.00410 0.00018 -0.00042 0.00453 0.00410 0.00001 D13 3.11954 0.00010 -0.00032 0.00207 0.00173 3.12127 D14 0.00795 -0.00013 0.00026 -0.00355 -0.00330 0.00465 D15 -3.13585 -0.00004 0.00012 -0.00082 -0.00070 -3.13654 D16 -0.00093 -0.00017 0.00046 -0.00416 -0.00370 -0.00463 D17 3.13605 -0.00007 0.00090 0.00092 0.00181 3.13787 D18 -3.12204 -0.00011 0.00035 -0.00146 -0.00112 -3.12315 D19 0.01495 -0.00001 0.00078 0.00362 0.00440 0.01935 D20 -0.84462 -0.00036 0.00148 -0.00276 -0.00129 -0.84591 D21 -2.99851 0.00002 0.00109 0.00335 0.00444 -2.99407 D22 1.21184 0.00027 0.00103 0.00497 0.00601 1.21785 D23 2.27465 -0.00044 0.00161 -0.00574 -0.00414 2.27051 D24 0.12076 -0.00006 0.00122 0.00037 0.00159 0.12235 D25 -1.95207 0.00019 0.00115 0.00199 0.00315 -1.94892 D26 -0.00075 -0.00021 0.00053 -0.00668 -0.00615 -0.00691 D27 -3.13251 -0.00010 0.00031 -0.00179 -0.00147 -3.13398 D28 -0.00307 0.00000 -0.00003 -0.00034 -0.00037 -0.00344 D29 -3.13754 0.00007 -0.00030 0.00252 0.00222 -3.13532 D30 1.15770 0.00062 -0.00066 0.02898 0.02832 1.18602 D31 -1.34752 0.00034 0.00013 0.02957 0.02970 -1.31782 D32 -2.65414 0.00072 -0.00001 0.03257 0.03256 -2.62158 D33 -3.01399 0.00016 -0.00024 0.02207 0.02183 -2.99216 D34 0.76398 -0.00012 0.00054 0.02267 0.02321 0.78719 D35 -0.54264 0.00026 0.00040 0.02566 0.02607 -0.51658 D36 -0.91536 -0.00007 -0.00036 0.01974 0.01937 -0.89599 D37 2.86260 -0.00035 0.00042 0.02033 0.02076 2.88336 D38 1.55598 0.00003 0.00029 0.02333 0.02361 1.57959 D39 -0.03340 -0.00023 0.00097 0.00076 0.00173 -0.03167 D40 -2.58523 -0.00029 0.00041 0.00353 0.00394 -2.58129 D41 2.45998 0.00022 0.00050 0.00176 0.00226 2.46224 D42 -0.09184 0.00016 -0.00007 0.00452 0.00446 -0.08738 D43 0.08111 -0.00009 0.00057 -0.00147 -0.00090 0.08021 D44 2.66581 -0.00001 0.00057 0.00035 0.00093 2.66673 D45 -2.37876 -0.00068 -0.00002 -0.00726 -0.00728 -2.38603 D46 0.20594 -0.00059 -0.00002 -0.00543 -0.00545 0.20049 D47 -2.93228 0.00021 -0.00043 0.00412 0.00369 -2.92858 D48 0.22701 0.00015 -0.00051 0.00308 0.00257 0.22959 D49 -0.30592 -0.00008 0.00028 -0.00013 0.00015 -0.30577 D50 2.85336 -0.00013 0.00020 -0.00117 -0.00097 2.85240 D51 2.23524 0.00021 -0.00006 0.00503 0.00497 2.24021 D52 -0.88866 0.00015 -0.00014 0.00399 0.00385 -0.88481 D53 0.11447 0.00026 -0.00050 -0.00094 -0.00143 0.11304 D54 3.12319 0.00023 0.00045 -0.00182 -0.00136 3.12184 D55 -2.46457 0.00014 -0.00100 0.00130 0.00031 -2.46426 D56 0.54415 0.00012 -0.00005 0.00042 0.00038 0.54453 D57 1.28482 -0.00021 -0.00051 -0.00307 -0.00359 1.28123 D58 -1.98964 -0.00023 0.00043 -0.00395 -0.00352 -1.99316 D59 -0.20647 0.00015 -0.00030 0.00123 0.00092 -0.20554 D60 -2.55687 0.00011 -0.00053 0.00158 0.00105 -2.55582 D61 2.28160 0.00060 -0.00075 0.00635 0.00560 2.28721 D62 -0.06880 0.00056 -0.00098 0.00671 0.00573 -0.06307 D63 3.13305 0.00008 -0.00055 0.00045 -0.00010 3.13294 D64 -0.19855 0.00016 -0.00019 0.00219 0.00200 -0.19655 D65 -0.02648 0.00013 -0.00047 0.00149 0.00102 -0.02545 D66 2.92511 0.00021 -0.00011 0.00324 0.00313 2.92824 D67 -2.81664 -0.00006 0.00028 -0.00144 -0.00116 -2.81780 D68 0.52045 -0.00005 -0.00089 -0.00676 -0.00765 0.51279 D69 0.51097 -0.00010 -0.00007 -0.00301 -0.00308 0.50789 D70 -2.43512 -0.00009 -0.00124 -0.00833 -0.00958 -2.44470 D71 -0.27585 0.00005 0.00029 0.00285 0.00314 -0.27271 D72 2.65663 0.00006 0.00153 0.00863 0.01015 2.66679 D73 2.74108 -0.00013 0.00081 -0.00236 -0.00155 2.73954 D74 -0.26324 0.00002 -0.00023 -0.00128 -0.00151 -0.26475 D75 -0.10332 -0.00001 -0.00008 0.00876 0.00868 -0.09465 D76 3.02719 -0.00013 0.00016 0.00325 0.00340 3.03059 D77 1.22313 0.00035 -0.00012 0.00928 0.00916 1.23229 D78 -1.92954 0.00023 0.00012 0.00377 0.00389 -1.92565 D79 -2.71160 0.00008 0.00007 0.00768 0.00775 -2.70385 D80 0.41891 -0.00005 0.00031 0.00217 0.00248 0.42138 D81 0.00545 0.00021 -0.00048 0.00715 0.00667 0.01212 D82 3.13929 0.00013 -0.00018 0.00404 0.00387 -3.14003 D83 -3.12314 0.00004 -0.00035 0.00071 0.00035 -3.12279 D84 0.01070 -0.00004 -0.00005 -0.00240 -0.00246 0.00824 D85 -2.95884 -0.00003 0.00015 -0.00087 -0.00072 -2.95955 D86 0.18361 -0.00004 0.00015 -0.00113 -0.00097 0.18264 D87 0.19083 0.00005 -0.00016 0.00237 0.00221 0.19304 D88 -2.94991 0.00005 -0.00016 0.00211 0.00195 -2.94796 D89 -3.13225 -0.00001 -0.00006 -0.00050 -0.00056 -3.13281 D90 0.02157 -0.00000 -0.00018 -0.00090 -0.00108 0.02049 D91 0.00849 -0.00000 -0.00006 -0.00024 -0.00030 0.00819 D92 -3.12087 0.00000 -0.00018 -0.00064 -0.00082 -3.12169 D93 3.13426 0.00000 0.00009 0.00046 0.00054 3.13481 D94 -0.00656 0.00001 0.00013 0.00085 0.00098 -0.00557 D95 -0.00650 -0.00000 0.00009 0.00020 0.00029 -0.00621 D96 3.13587 0.00000 0.00013 0.00060 0.00073 3.13660 D97 -0.00461 0.00000 -0.00001 0.00002 0.00001 -0.00461 D98 -3.14026 0.00000 -0.00004 -0.00001 -0.00004 -3.14030 D99 3.12495 -0.00000 0.00011 0.00042 0.00053 3.12548 D100 -0.01070 0.00000 0.00009 0.00039 0.00048 -0.01022 D101 -0.00136 0.00000 0.00005 0.00025 0.00030 -0.00106 D102 -3.13976 0.00001 0.00001 0.00024 0.00025 -3.13951 D103 3.13431 -0.00000 0.00008 0.00027 0.00034 3.13465 D104 -0.00409 0.00000 0.00003 0.00026 0.00029 -0.00380 D105 0.00332 -0.00001 -0.00002 -0.00028 -0.00031 0.00301 D106 -3.14016 0.00000 -0.00006 -0.00019 -0.00025 -3.14041 D107 -3.14147 -0.00001 0.00002 -0.00028 -0.00026 3.14146 D108 -0.00176 -0.00000 -0.00002 -0.00019 -0.00021 -0.00197 D109 0.00066 0.00001 -0.00005 0.00006 0.00001 0.00067 D110 3.14147 0.00000 -0.00009 -0.00034 -0.00043 3.14104 D111 -3.13904 0.00000 -0.00001 -0.00004 -0.00005 -3.13908 D112 0.00177 -0.00001 -0.00006 -0.00043 -0.00049 0.00128 Item Value Threshold Converged? Maximum Force 0.001606 0.000002 NO RMS Force 0.000401 0.000001 NO Maximum Displacement 0.172130 0.000006 NO RMS Displacement 0.027022 0.000004 NO Predicted change in Energy=-8.831422D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.657833 5.274637 7.282731 2 9 0 -1.123695 8.007987 3.897128 3 9 0 3.877346 9.681808 3.905171 4 8 0 3.110841 5.633696 4.854130 5 1 0 3.309781 5.399665 3.927034 6 7 0 5.295054 7.468557 0.949167 7 7 0 4.412581 6.037071 2.445320 8 7 0 4.986920 7.087531 3.080009 9 7 0 2.046451 7.518563 8.464221 10 7 0 -0.460326 9.384802 15.412061 11 6 0 4.620929 6.314032 1.170743 12 6 0 5.502435 7.928219 2.172452 13 6 0 4.949756 7.174296 4.530607 14 6 0 3.541921 6.928830 5.041772 15 6 0 2.430067 8.020256 4.920134 16 6 0 1.065908 7.547046 4.579878 17 6 0 0.111824 8.423759 4.217020 18 6 0 0.352023 9.845704 4.397592 19 6 0 1.639793 10.232501 4.329283 20 6 0 2.663589 9.383547 4.413900 21 6 0 3.077664 7.561126 6.287038 22 6 0 2.296791 6.895007 7.349340 23 6 0 1.009022 5.494008 8.854445 24 6 0 1.317238 6.736884 9.333381 25 6 0 0.936067 7.290146 10.647494 26 6 0 0.388093 6.478049 11.648665 27 6 0 0.025091 7.012304 12.874070 28 6 0 0.212932 8.378223 13.116999 29 6 0 0.765552 9.199444 12.127958 30 6 0 1.122625 8.653955 10.905232 31 6 0 -0.159068 8.936151 14.385690 32 1 0 4.273988 5.660920 0.383636 33 1 0 6.009219 8.841932 2.443181 34 1 0 0.844732 6.489800 4.642480 35 1 0 -0.465639 10.471832 4.747871 36 1 0 3.712922 8.340437 6.694246 37 1 0 0.440287 4.707341 9.327419 38 1 0 0.250520 5.416008 11.481109 39 1 0 -0.397061 6.376567 13.643490 40 1 0 0.911170 10.256446 12.318397 41 1 0 1.550456 9.283155 10.134490 42 1 0 5.326476 8.151795 4.818447 43 1 0 5.594894 6.401960 4.955569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.164340 0.000000 3 F 5.979742 5.273723 0.000000 4 O 2.852764 4.948171 4.227915 0.000000 5 H 3.742362 5.143923 4.319648 0.976655 0.000000 6 N 7.626054 7.083911 3.955545 4.835932 4.133923 7 N 5.618762 6.053313 3.962543 2.767598 1.953952 8 N 5.659707 6.233341 2.939782 2.963244 2.525696 9 N 2.565569 5.581013 5.368123 4.209324 5.164475 10 N 9.352329 11.615910 12.300900 11.759845 12.727957 11 C 6.871440 6.580529 4.401356 4.038634 3.186270 12 C 6.923685 6.847369 2.952677 4.263327 3.778872 13 C 4.692510 6.163046 2.798008 2.420686 2.490609 14 C 3.362743 4.923694 2.997209 1.377829 1.906535 15 C 3.703597 3.698096 2.426010 2.482635 2.937285 16 C 3.580452 2.339439 3.593971 2.813872 3.173708 17 C 4.658937 1.342276 3.982349 4.145414 4.410914 18 C 5.560919 2.409443 3.563319 5.055740 5.360692 19 C 5.770927 3.573805 2.343028 4.856795 5.129032 20 C 5.111250 4.062356 1.349434 3.802002 4.065208 21 C 2.869731 4.854149 3.287868 2.401939 3.208646 22 C 1.743072 4.985601 4.703905 2.911985 3.869674 23 C 1.714457 5.953450 7.089448 4.521027 5.438913 24 C 2.541522 6.093168 6.685222 4.949518 5.914979 25 C 3.988089 7.094037 7.734992 6.405977 7.373807 26 C 4.703383 8.044410 9.077481 7.368310 8.326029 27 C 6.078520 9.104756 10.119648 8.702980 9.666398 28 C 6.764515 9.323608 9.999252 9.176345 10.144838 29 C 6.298928 8.528505 8.805122 8.433476 9.389706 30 C 4.982845 7.387608 7.592485 7.049171 8.004330 31 C 8.195111 10.573643 11.255662 10.604205 11.572517 32 H 7.388572 6.854803 5.359671 4.619412 3.681524 33 H 7.421684 7.327202 2.718030 4.950358 4.619305 34 H 3.018059 2.595216 4.464224 2.431658 2.788678 35 H 6.159991 2.688371 4.493975 6.017480 6.376084 36 H 3.737491 5.597076 3.099234 3.327909 4.058094 37 H 2.446424 6.544338 8.121544 5.291532 6.154467 38 H 4.430224 8.131641 9.420496 7.221196 8.150055 39 H 6.774665 9.908638 11.136877 9.492633 10.445312 40 H 7.122770 8.950644 8.939283 9.051169 9.987825 41 H 4.920597 6.905202 6.661663 6.605721 7.530553 42 H 5.273488 6.517224 2.296734 3.354271 3.526457 43 H 4.710306 6.988494 3.848469 2.602122 2.698929 6 7 8 9 10 6 N 0.000000 7 N 2.250863 0.000000 8 N 2.186461 1.355050 0.000000 9 N 8.187305 6.634799 6.149951 0.000000 10 N 15.683486 14.250926 13.675872 7.618351 0.000000 11 C 1.355165 1.320857 2.092259 7.827749 15.429321 12 C 1.323149 2.199700 1.340213 7.190132 14.593266 13 C 3.610060 2.435212 1.453666 4.901124 12.351574 14 C 4.484886 2.880077 2.441665 3.781186 11.383878 15 C 4.927587 3.740065 3.285352 3.599918 10.967994 16 C 5.574397 4.246950 4.223163 4.006295 11.092472 17 C 6.201383 5.227973 5.181203 4.754038 11.250774 18 C 6.478891 5.899591 5.552100 4.982383 11.053998 19 C 5.694340 5.370223 4.759704 4.962716 11.311811 20 C 4.753543 4.258307 3.528289 4.501570 11.433215 21 C 5.780852 4.343217 3.762258 2.409427 9.955362 22 C 7.090893 5.409439 5.049857 1.301711 8.877401 23 C 9.206647 7.277088 7.190766 2.308107 7.765281 24 C 9.308782 7.583948 7.259076 1.377756 6.864514 25 C 10.634386 8.996222 8.585878 2.460043 5.388747 26 C 11.812647 10.054477 9.743847 3.738115 4.830340 27 C 13.045459 11.356054 10.979483 4.877393 3.507959 28 C 13.217851 11.704818 11.189192 5.074362 2.594955 29 C 12.185144 10.819191 10.205171 4.229543 3.510338 30 C 10.859906 9.446798 8.866825 2.846244 4.832327 31 C 14.575371 13.110190 12.558544 6.475930 1.159949 32 H 2.151733 2.100295 3.132717 8.585372 16.190572 33 H 2.151340 3.227460 2.128043 7.328558 14.503158 34 H 5.865484 4.214501 4.467250 4.136204 11.228005 35 H 7.525650 6.983257 6.630661 5.370629 10.719450 36 H 6.022396 4.883481 4.031819 2.566206 9.721471 37 H 10.069170 8.056710 8.085005 3.350797 7.727394 38 H 11.856732 9.967645 9.788052 4.092397 5.631076 39 H 13.954872 12.192084 11.877705 5.839498 3.490176 40 H 12.500007 11.293390 10.583080 4.862051 3.494499 41 H 10.083895 8.823386 8.148359 2.479838 5.648570 42 H 3.929266 3.307415 2.066428 4.944817 12.133922 43 H 4.156777 2.798635 2.087431 5.113598 12.445934 11 12 13 14 15 11 C 0.000000 12 C 2.094296 0.000000 13 C 3.483801 2.536681 0.000000 14 C 4.065354 3.615991 1.517742 0.000000 15 C 4.665728 4.122824 2.686301 1.562762 0.000000 16 C 5.077471 5.061992 3.902006 2.593488 1.483452 17 C 5.836333 5.786580 5.006504 3.831526 2.455898 18 C 6.411617 5.929143 5.319141 4.370191 2.814885 19 C 5.849611 4.988150 4.510988 3.878141 2.422327 20 C 4.875569 3.898860 3.181348 2.681665 1.472878 21 C 5.487567 4.789999 2.596039 1.471740 1.580698 22 C 6.626781 6.176071 3.880913 2.622282 2.680483 23 C 8.529806 8.412204 6.086734 4.796954 4.886727 24 C 8.815999 8.379383 6.037645 4.837764 4.728866 25 C 10.214687 9.648067 7.317064 6.192346 5.963870 26 C 11.301799 10.865454 8.482940 7.334907 7.198693 27 C 12.592743 12.056733 9.689785 8.586032 8.370482 28 C 12.899781 12.164064 9.879932 8.853936 8.498965 29 C 11.968714 11.098025 8.906657 7.942162 7.490915 30 C 10.605360 9.796472 7.581040 6.573371 6.158926 31 C 14.295409 13.499323 11.239523 10.248681 9.855923 32 H 1.080028 3.138406 4.465909 4.882802 5.435654 33 H 3.152257 1.079349 2.874164 4.062043 4.429535 34 H 5.132594 5.464823 4.163205 2.761705 2.220963 35 H 7.480397 6.980019 6.344088 5.357218 3.798028 36 H 5.953141 4.880461 2.751541 2.180034 2.212625 37 H 9.305406 9.337716 7.030688 5.737762 5.861637 38 H 11.234348 10.979294 8.572273 7.388302 7.387754 39 H 13.444462 12.992166 10.595728 9.476820 9.316185 40 H 12.392544 11.377194 9.298360 8.422776 7.876667 41 H 9.929364 8.991553 6.885204 5.953533 5.436739 42 H 4.144987 2.661247 1.086405 2.174892 2.901177 43 H 3.909124 3.175493 1.092382 2.121254 3.554753 16 17 18 19 20 16 C 0.000000 17 C 1.345573 0.000000 18 C 2.413853 1.453352 0.000000 19 C 2.757500 2.370409 1.346339 0.000000 20 C 2.439850 2.733397 2.357370 1.332682 0.000000 21 C 2.638513 3.718241 4.027210 3.610613 2.646001 22 C 3.100024 4.113708 4.604514 4.548765 3.865771 23 C 4.742376 5.558248 6.263581 6.582423 6.130624 24 C 4.828594 5.520482 5.912563 6.112641 5.746197 25 C 6.074440 6.581448 6.777408 7.005175 6.798850 26 C 7.181221 7.687097 7.995027 8.320818 8.121676 27 C 8.376328 8.771787 8.943473 9.273097 9.173819 28 C 8.619794 8.900670 8.843127 9.093857 9.097270 29 C 7.732667 7.975712 7.768347 7.915228 7.946265 30 C 6.421726 6.768078 6.660590 6.782505 6.711503 31 C 9.979185 10.185175 10.042440 10.297949 10.373243 32 H 5.608717 6.296962 7.000434 6.588359 5.717899 33 H 5.538820 6.172572 6.068867 4.958119 3.920500 34 H 1.081947 2.111485 3.400710 3.839014 3.425531 35 H 3.305787 2.193142 1.087798 2.159940 3.329861 36 H 3.479469 4.371670 4.340056 3.670262 2.718301 37 H 5.567268 6.327387 7.121359 7.546362 7.138112 38 H 7.268642 7.863382 8.355161 8.733687 8.456341 39 H 9.255234 9.659622 9.903669 10.284525 10.178155 40 H 8.200577 8.344460 7.951132 8.022307 8.143341 41 H 5.839740 6.150176 5.887673 5.882998 5.828747 42 H 4.309881 5.256260 5.271776 4.261484 2.961729 43 H 4.686585 5.890431 6.297492 5.541489 4.216138 21 22 23 24 25 21 C 0.000000 22 C 1.477147 0.000000 23 C 3.891508 2.426208 0.000000 24 C 3.613680 2.218320 1.367157 0.000000 25 C 4.865537 3.589641 2.538988 1.475901 0.000000 26 C 6.095399 4.722411 3.026805 2.508155 1.400757 27 C 7.280687 5.974698 4.408030 3.779150 2.421717 28 C 7.451356 6.309381 5.207861 4.269572 2.793794 29 C 6.492018 5.521803 4.950295 3.765397 2.422037 30 C 5.132657 4.137261 3.768806 2.486714 1.400431 31 C 8.829230 7.727078 6.618720 5.704567 4.228801 32 H 6.316022 7.345292 9.079784 9.486728 10.915260 33 H 5.000971 6.453142 8.792888 8.597719 9.770142 34 H 2.972926 3.098348 4.331194 4.721108 6.058803 35 H 4.836966 5.214628 6.619465 6.177004 6.847880 36 H 1.084758 2.126933 4.481037 3.908416 4.943906 37 H 4.933939 3.485008 1.079818 2.210910 2.942665 38 H 6.290679 4.842125 2.735100 2.737761 2.162702 39 H 8.221574 6.865999 5.068622 4.652493 3.404093 40 H 6.952391 6.157170 5.889767 4.632767 3.404625 41 H 4.483373 3.743972 4.036001 2.679489 2.147727 42 H 2.750056 4.142937 6.480241 6.201660 7.348192 43 H 3.074560 4.104962 6.087350 6.129906 7.408883 26 27 28 29 30 26 C 0.000000 27 C 1.385214 0.000000 28 C 2.407769 1.400012 0.000000 29 C 2.788941 2.426633 1.399283 0.000000 30 C 2.413876 2.788534 2.407381 1.385683 0.000000 31 C 3.719269 2.453589 1.435007 2.453895 3.719672 32 H 11.944403 13.262365 13.638711 12.757719 11.383907 33 H 11.042007 12.163912 12.154931 11.019018 9.773456 34 H 7.021059 8.288781 8.705330 7.961207 6.631957 35 H 8.018735 8.845578 8.653667 7.589498 6.613649 36 H 6.250539 7.318077 7.314582 6.241002 4.953820 37 H 2.919985 4.250174 5.280907 5.303565 4.304746 38 H 1.083943 2.130568 3.384120 3.872733 3.402426 39 H 2.146181 1.083689 2.157756 3.408393 3.872209 40 H 3.872782 3.408572 2.157086 1.083847 2.147027 41 H 3.392998 3.871538 3.391642 2.144061 1.083040 42 H 8.593074 9.710622 9.750157 8.679202 7.414410 43 H 8.480217 9.700406 9.973969 9.087993 7.776320 31 32 33 34 35 31 C 0.000000 32 H 15.047812 0.000000 33 H 13.441732 4.167924 0.000000 34 H 10.095662 5.530334 6.086162 0.000000 35 H 9.764213 8.040864 7.063424 4.193419 0.000000 36 H 8.631656 6.878838 4.857575 3.982602 5.078543 37 H 6.620285 9.777415 9.772439 5.028855 7.417703 38 H 4.582114 11.806870 11.250942 6.947874 8.450487 39 H 2.675626 14.076739 13.136414 9.086971 9.793260 40 H 2.676245 13.223689 11.203162 8.550540 7.697718 41 H 4.595170 10.752552 8.901206 6.201858 5.873095 42 H 11.056154 5.194203 2.565992 4.783223 6.239884 43 H 11.333904 4.816275 3.526645 4.761279 7.303223 36 37 38 39 40 36 H 0.000000 37 H 5.553659 0.000000 38 H 6.592008 2.275214 0.000000 39 H 8.309076 4.702758 2.453146 0.000000 40 H 6.569016 6.321412 4.956546 4.303580 0.000000 41 H 4.171361 4.777229 4.296283 4.955216 2.474961 42 H 2.481484 7.487986 8.811409 10.667319 8.953979 43 H 3.212866 6.968125 8.492178 10.553868 9.539684 41 42 43 41 H 0.000000 42 H 6.618052 0.000000 43 H 7.174955 1.775606 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248238 0.0640836 0.0618474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8069602460 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.7728193008 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97198.chk" B after Tr= 0.025234 -0.021896 0.014718 Rot= 0.999999 0.000465 -0.000094 -0.000909 Ang= 0.12 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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 790. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3395 2616. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 790. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3189 1063. Error on total polarization charges = 0.00800 SCF Done: E(RwB97XD) = -1754.30992124 A.U. after 12 cycles NFock= 12 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 -0.000138961 -0.000223556 -0.000536556 2 9 0.000217871 0.000054014 0.000241683 3 9 0.000051511 0.000442520 0.000296615 4 8 0.001039367 -0.000178618 -0.000192821 5 1 -0.000322046 0.000236482 -0.000646950 6 7 0.000333001 0.000502984 0.000062646 7 7 -0.000571819 -0.000829993 0.001741390 8 7 -0.000136387 -0.001125945 -0.000024796 9 7 -0.000373108 -0.000271037 0.000112387 10 7 0.000123245 -0.000087279 -0.000387987 11 6 0.000526329 0.001400402 0.001156331 12 6 0.000117502 -0.000962515 -0.001372450 13 6 -0.000847089 0.000385136 -0.001019438 14 6 -0.000030033 -0.000471096 0.000010560 15 6 -0.000095160 0.001087985 -0.000507479 16 6 0.000056083 -0.000488622 0.000017098 17 6 -0.000094224 0.000502003 -0.000042118 18 6 0.000124875 -0.001127255 -0.000447866 19 6 0.000232095 0.001170360 0.000120784 20 6 -0.000620989 -0.000588534 0.000370426 21 6 -0.000037942 -0.000482973 0.000459430 22 6 -0.000220415 -0.000293283 0.000620686 23 6 0.000649636 0.000339786 -0.000252151 24 6 0.000084351 0.000562684 -0.000068237 25 6 0.000021364 0.000193930 0.000003213 26 6 0.000182968 0.000574363 -0.000220261 27 6 0.000199606 0.000579075 -0.000239356 28 6 -0.000020521 0.000050197 0.000058273 29 6 -0.000214628 -0.000698802 0.000162007 30 6 -0.000048576 -0.000574267 -0.000177771 31 6 -0.000257833 0.000135881 0.000784364 32 1 0.000023344 0.000011679 -0.000121229 33 1 -0.000017921 0.000169213 -0.000268978 34 1 -0.000149706 -0.000049147 0.000016844 35 1 -0.000077077 0.000124504 0.000036535 36 1 0.000043690 0.000204199 0.000129532 37 1 -0.000082989 -0.000102082 0.000046286 38 1 0.000035183 -0.000264429 -0.000109513 39 1 -0.000081391 0.000051210 0.000253676 40 1 -0.000044319 0.000110836 0.000170458 41 1 0.000117449 -0.000034085 -0.000279515 42 1 0.000039634 0.000331322 0.000135043 43 1 0.000264031 -0.000367246 -0.000090797 ------------------------------------------------------------------- Cartesian Forces: Max 0.001741390 RMS 0.000467110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002091971 RMS 0.000414335 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= 9.81D-06 DEPred=-8.83D-05 R=-1.11D-01 Trust test=-1.11D-01 RLast= 8.69D-02 DXMaxT set to 1.50D-01 ITU= -1 1 0 Eigenvalues --- 0.00807 0.00905 0.01065 0.01089 0.01193 Eigenvalues --- 0.01430 0.01550 0.01592 0.01612 0.01618 Eigenvalues --- 0.01648 0.01755 0.01787 0.01854 0.01976 Eigenvalues --- 0.02037 0.02097 0.02102 0.02105 0.02152 Eigenvalues --- 0.02158 0.02187 0.02187 0.02210 0.02213 Eigenvalues --- 0.02217 0.02237 0.02301 0.02378 0.02417 Eigenvalues --- 0.02494 0.02504 0.02545 0.02557 0.02598 Eigenvalues --- 0.02714 0.02952 0.04519 0.04815 0.05361 Eigenvalues --- 0.06335 0.09177 0.09193 0.11574 0.12570 Eigenvalues --- 0.12870 0.15762 0.15853 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.16120 0.17568 0.18205 0.20503 0.20729 Eigenvalues --- 0.22017 0.22352 0.22945 0.23121 0.23222 Eigenvalues --- 0.23486 0.23809 0.24057 0.24266 0.24553 Eigenvalues --- 0.24695 0.24953 0.24993 0.24998 0.25000 Eigenvalues --- 0.25000 0.29179 0.30480 0.30509 0.31234 Eigenvalues --- 0.31459 0.33304 0.33494 0.34451 0.34903 Eigenvalues --- 0.34964 0.35025 0.35147 0.35212 0.35305 Eigenvalues --- 0.35393 0.35424 0.35513 0.35625 0.35774 Eigenvalues --- 0.35891 0.35951 0.36056 0.36638 0.40251 Eigenvalues --- 0.41340 0.41936 0.42534 0.45226 0.45849 Eigenvalues --- 0.46235 0.46774 0.47955 0.48514 0.48912 Eigenvalues --- 0.49594 0.49926 0.51649 0.52683 0.54024 Eigenvalues --- 0.54803 0.55424 0.56867 0.58033 0.60810 Eigenvalues --- 0.64142 0.64386 1.28233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.77497987D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.39521 0.94172 -0.33693 Iteration 1 RMS(Cart)= 0.01715771 RMS(Int)= 0.00007637 Iteration 2 RMS(Cart)= 0.00016169 RMS(Int)= 0.00000391 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29393 -0.00010 0.00008 -0.00017 -0.00009 3.29384 R2 3.23985 0.00017 0.00001 0.00016 0.00017 3.24002 R3 2.53653 -0.00028 -0.00029 0.00018 -0.00011 2.53642 R4 2.55006 0.00003 0.00014 -0.00011 0.00003 2.55009 R5 1.84561 0.00049 -0.00061 0.00106 0.00044 1.84605 R6 2.60372 -0.00016 0.00035 -0.00050 -0.00015 2.60357 R7 2.56089 -0.00016 0.00049 -0.00072 -0.00023 2.56066 R8 2.50039 -0.00129 0.00053 -0.00124 -0.00071 2.49968 R9 2.56067 -0.00101 0.00111 -0.00179 -0.00068 2.55999 R10 2.49606 0.00022 -0.00029 0.00046 0.00016 2.49622 R11 2.53264 0.00064 -0.00027 0.00066 0.00040 2.53303 R12 2.74703 -0.00111 -0.00082 0.00022 -0.00060 2.74643 R13 2.45988 -0.00021 -0.00009 0.00000 -0.00009 2.45979 R14 2.60358 -0.00085 0.00066 -0.00127 -0.00061 2.60297 R15 2.19199 -0.00041 0.00002 -0.00012 -0.00010 2.19189 R16 2.04096 0.00007 0.00018 -0.00015 0.00003 2.04098 R17 2.03967 0.00007 -0.00006 0.00013 0.00007 2.03975 R18 2.86812 -0.00040 -0.00026 -0.00001 -0.00027 2.86785 R19 2.05301 0.00035 -0.00032 0.00066 0.00034 2.05335 R20 2.06430 0.00038 -0.00028 0.00065 0.00037 2.06467 R21 2.95319 0.00097 0.00009 0.00071 0.00080 2.95399 R22 2.78119 0.00059 0.00005 0.00016 0.00020 2.78138 R23 2.80332 0.00003 0.00040 -0.00039 0.00001 2.80332 R24 2.78334 0.00014 0.00165 -0.00183 -0.00019 2.78315 R25 2.98709 -0.00014 -0.00083 0.00118 0.00036 2.98745 R26 2.54276 -0.00004 0.00003 -0.00004 -0.00001 2.54275 R27 2.04458 0.00008 0.00011 -0.00007 0.00004 2.04463 R28 2.74644 -0.00042 0.00024 -0.00055 -0.00031 2.74613 R29 2.54421 0.00018 -0.00076 0.00092 0.00017 2.54438 R30 2.05564 0.00014 -0.00005 0.00017 0.00012 2.05576 R31 2.51840 0.00021 -0.00082 0.00101 0.00019 2.51859 R32 2.79140 -0.00003 0.00005 -0.00008 -0.00004 2.79137 R33 2.04989 0.00022 -0.00011 0.00031 0.00020 2.05010 R34 2.58355 0.00015 -0.00018 0.00029 0.00011 2.58366 R35 2.04056 0.00014 0.00003 0.00008 0.00011 2.04067 R36 2.78905 0.00003 -0.00013 0.00018 0.00004 2.78909 R37 2.64705 -0.00030 0.00009 -0.00029 -0.00020 2.64684 R38 2.64643 -0.00060 0.00047 -0.00091 -0.00045 2.64599 R39 2.61768 0.00038 -0.00035 0.00063 0.00028 2.61796 R40 2.04835 0.00027 -0.00007 0.00030 0.00023 2.04859 R41 2.64564 -0.00046 0.00033 -0.00067 -0.00034 2.64530 R42 2.04788 0.00018 -0.00004 0.00020 0.00016 2.04803 R43 2.64426 -0.00028 0.00019 -0.00040 -0.00021 2.64405 R44 2.71177 0.00040 -0.00028 0.00062 0.00033 2.71210 R45 2.61856 0.00046 -0.00040 0.00074 0.00034 2.61890 R46 2.04817 0.00013 0.00001 0.00010 0.00011 2.04828 R47 2.04665 0.00023 -0.00015 0.00035 0.00021 2.04686 A1 1.55554 -0.00062 0.00095 -0.00176 -0.00080 1.55474 A2 1.86585 -0.00034 0.00027 -0.00086 -0.00059 1.86526 A3 1.79545 -0.00069 0.00302 -0.00449 -0.00147 1.79398 A4 1.79525 -0.00123 0.00171 -0.00334 -0.00163 1.79362 A5 1.90936 0.00063 0.00018 0.00041 0.00059 1.90995 A6 2.09767 -0.00209 -0.00186 0.00009 -0.00177 2.09590 A7 2.27593 0.00147 0.00172 -0.00054 0.00118 2.27711 A8 1.95015 0.00006 0.00030 -0.00038 -0.00007 1.95008 A9 1.99861 0.00117 -0.00296 0.00492 0.00196 2.00057 A10 2.16015 -0.00069 0.00163 -0.00282 -0.00119 2.15896 A11 2.12443 -0.00049 0.00133 -0.00210 -0.00077 2.12365 A12 1.92608 0.00012 -0.00195 0.00249 0.00054 1.92663 A13 2.21376 -0.00036 0.00124 -0.00207 -0.00083 2.21294 A14 2.14334 0.00024 0.00071 -0.00043 0.00028 2.14362 A15 1.92852 -0.00129 -0.00375 0.00297 -0.00077 1.92775 A16 1.88518 0.00111 0.00451 -0.00207 0.00243 1.88761 A17 1.90806 -0.00046 -0.00273 0.00010 -0.00261 1.90544 A18 1.95836 0.00046 0.00353 -0.00228 0.00125 1.95961 A19 1.87805 0.00025 -0.00189 0.00105 -0.00083 1.87723 A20 1.90529 -0.00012 0.00011 0.00028 0.00039 1.90567 A21 1.97836 -0.00135 -0.00278 0.00127 -0.00152 1.97683 A22 2.00786 0.00058 -0.00280 0.00382 0.00102 2.00888 A23 2.00466 0.00058 0.00145 -0.00144 0.00001 2.00467 A24 2.11856 0.00055 0.00498 -0.00561 -0.00063 2.11793 A25 2.10376 0.00072 0.00101 0.00111 0.00212 2.10588 A26 2.03681 -0.00051 -0.00163 0.00087 -0.00076 2.03604 A27 2.16564 0.00050 0.00449 -0.00345 0.00103 2.16668 A28 1.94145 0.00013 -0.00082 0.00132 0.00050 1.94194 A29 2.07423 -0.00009 -0.00078 0.00150 0.00072 2.07495 A30 2.09568 -0.00017 -0.00096 -0.00079 -0.00174 2.09394 A31 2.10139 -0.00026 0.00109 -0.00134 -0.00025 2.10114 A32 2.07879 0.00026 -0.00083 0.00123 0.00041 2.07919 A33 2.10288 0.00000 -0.00027 0.00012 -0.00015 2.10273 A34 2.11193 -0.00014 0.00068 -0.00112 -0.00044 2.11149 A35 2.07693 -0.00006 0.00000 -0.00023 -0.00023 2.07669 A36 2.07920 0.00019 -0.00066 0.00110 0.00044 2.07964 A37 2.01847 0.00050 -0.00127 0.00223 0.00094 2.01941 A38 2.07023 -0.00021 0.00055 -0.00109 -0.00056 2.06967 A39 2.17723 -0.00031 0.00086 -0.00164 -0.00079 2.17644 A40 2.15144 -0.00068 0.00233 -0.00317 -0.00083 2.15062 A41 2.06777 0.00029 0.00266 -0.00285 -0.00020 2.06756 A42 2.12498 -0.00055 -0.00092 0.00070 -0.00023 2.12475 A43 2.08249 0.00029 -0.00127 0.00206 0.00078 2.08327 A44 2.19138 -0.00039 -0.00021 0.00061 0.00040 2.19178 A45 2.02811 0.00039 -0.00036 0.00076 0.00040 2.02851 A46 2.13684 -0.00012 -0.00110 0.00131 0.00020 2.13704 A47 1.93464 -0.00002 0.00170 -0.00247 -0.00077 1.93387 A48 1.94291 -0.00003 0.00005 -0.00043 -0.00038 1.94253 A49 1.99055 0.00045 -0.00081 0.00144 0.00064 1.99119 A50 2.19630 0.00008 0.00012 -0.00005 0.00007 2.19637 A51 2.09623 -0.00053 0.00073 -0.00144 -0.00071 2.09552 A52 1.93067 0.00041 -0.00080 0.00147 0.00068 1.93135 A53 2.10325 -0.00021 0.00072 -0.00113 -0.00041 2.10284 A54 2.24925 -0.00019 0.00004 -0.00032 -0.00028 2.24897 A55 1.99776 -0.00029 0.00044 -0.00090 -0.00045 1.99731 A56 2.07797 -0.00018 0.00027 -0.00050 -0.00023 2.07774 A57 2.20741 0.00047 -0.00069 0.00137 0.00068 2.20809 A58 2.11775 0.00039 -0.00056 0.00112 0.00056 2.11831 A59 2.08808 -0.00015 0.00024 -0.00045 -0.00021 2.08787 A60 2.07735 -0.00024 0.00033 -0.00067 -0.00034 2.07701 A61 2.10737 0.00015 -0.00017 0.00037 0.00020 2.10757 A62 2.10274 -0.00016 0.00013 -0.00041 -0.00027 2.10246 A63 2.07302 0.00002 0.00003 0.00004 0.00007 2.07309 A64 2.08821 0.00021 -0.00017 0.00046 0.00028 2.08849 A65 2.09892 0.00010 -0.00018 0.00046 0.00028 2.09920 A66 2.09604 -0.00031 0.00035 -0.00091 -0.00056 2.09548 A67 2.09779 -0.00047 0.00038 -0.00101 -0.00063 2.09716 A68 2.09204 0.00016 -0.00021 0.00044 0.00024 2.09228 A69 2.09335 0.00031 -0.00017 0.00057 0.00039 2.09375 A70 2.08798 0.00033 -0.00022 0.00068 0.00045 2.08843 A71 2.09580 -0.00033 0.00030 -0.00086 -0.00056 2.09524 A72 2.09941 -0.00000 -0.00007 0.00018 0.00010 2.09951 A73 2.10765 0.00002 -0.00014 0.00018 0.00003 2.10768 A74 2.07992 -0.00022 0.00033 -0.00077 -0.00044 2.07948 A75 2.09561 0.00020 -0.00018 0.00059 0.00041 2.09602 A76 3.13940 0.00017 0.00205 0.00021 0.00226 3.14166 A77 3.14183 -0.00001 -0.00023 0.00010 -0.00013 3.14170 D1 0.01163 -0.00016 -0.00770 0.00706 -0.00064 0.01099 D2 3.13773 -0.00011 -0.00379 0.00331 -0.00048 3.13725 D3 -0.01287 0.00017 0.00733 -0.00652 0.00081 -0.01206 D4 3.12268 0.00002 0.00343 -0.00373 -0.00029 3.12239 D5 -0.84177 -0.00021 0.00070 -0.00382 -0.00311 -0.84488 D6 1.70421 -0.00034 0.00163 -0.00664 -0.00501 1.69920 D7 2.92655 -0.00042 0.00080 -0.00555 -0.00476 2.92179 D8 -0.00735 -0.00006 -0.00070 0.00026 -0.00044 -0.00778 D9 3.13384 0.00003 0.00145 -0.00142 0.00002 3.13386 D10 0.00695 -0.00001 -0.00203 0.00233 0.00030 0.00725 D11 -3.13560 0.00009 -0.00029 0.00127 0.00097 -3.13462 D12 0.00001 -0.00009 -0.00412 0.00396 -0.00016 -0.00015 D13 3.12127 -0.00002 -0.00231 0.00238 0.00007 3.12134 D14 0.00465 0.00009 0.00300 -0.00262 0.00038 0.00503 D15 -3.13654 0.00001 0.00090 -0.00097 -0.00007 -3.13661 D16 -0.00463 0.00006 0.00403 -0.00414 -0.00010 -0.00473 D17 3.13787 -0.00004 0.00239 -0.00313 -0.00074 3.13713 D18 -3.12315 0.00004 0.00203 -0.00235 -0.00031 -3.12347 D19 0.01935 -0.00005 0.00039 -0.00134 -0.00095 0.01839 D20 -0.84591 0.00054 0.00654 -0.00191 0.00463 -0.84128 D21 -2.99407 0.00004 0.00156 0.00040 0.00196 -2.99211 D22 1.21785 -0.00021 0.00036 0.00121 0.00157 1.21942 D23 2.27051 0.00059 0.00875 -0.00387 0.00489 2.27540 D24 0.12235 0.00009 0.00377 -0.00155 0.00222 0.12457 D25 -1.94892 -0.00015 0.00258 -0.00074 0.00183 -1.94709 D26 -0.00691 0.00010 0.00578 -0.00550 0.00028 -0.00663 D27 -3.13398 0.00005 0.00211 -0.00199 0.00012 -3.13386 D28 -0.00344 0.00003 0.00010 0.00027 0.00038 -0.00306 D29 -3.13532 0.00001 -0.00252 0.00305 0.00053 -3.13478 D30 1.18602 -0.00124 -0.01968 -0.00295 -0.02264 1.16338 D31 -1.31782 -0.00104 -0.01747 -0.00372 -0.02120 -1.33902 D32 -2.62158 -0.00114 -0.01972 -0.00211 -0.02183 -2.64341 D33 -2.99216 -0.00040 -0.01415 -0.00507 -0.01923 -3.01138 D34 0.78719 -0.00020 -0.01195 -0.00584 -0.01779 0.76940 D35 -0.51658 -0.00030 -0.01419 -0.00423 -0.01842 -0.53499 D36 -0.89599 -0.00010 -0.01312 -0.00542 -0.01853 -0.91452 D37 2.88336 0.00010 -0.01091 -0.00618 -0.01710 2.86626 D38 1.57959 0.00001 -0.01316 -0.00457 -0.01773 1.56187 D39 -0.03167 0.00013 0.00274 -0.00444 -0.00170 -0.03337 D40 -2.58129 -0.00012 -0.00077 -0.00253 -0.00330 -2.58459 D41 2.46224 -0.00072 0.00056 -0.00459 -0.00403 2.45821 D42 -0.08738 -0.00096 -0.00295 -0.00268 -0.00563 -0.09301 D43 0.08021 -0.00017 0.00277 -0.00369 -0.00092 0.07929 D44 2.66673 -0.00023 0.00167 -0.00182 -0.00014 2.66659 D45 -2.38603 0.00041 0.00431 -0.00552 -0.00122 -2.38725 D46 0.20049 0.00034 0.00321 -0.00365 -0.00043 0.20005 D47 -2.92858 -0.00013 -0.00389 0.00459 0.00070 -2.92788 D48 0.22959 -0.00012 -0.00352 0.00402 0.00050 0.23008 D49 -0.30577 0.00025 0.00100 0.00135 0.00235 -0.30342 D50 2.85240 0.00026 0.00137 0.00078 0.00215 2.85455 D51 2.24021 -0.00001 -0.00325 0.00417 0.00092 2.24113 D52 -0.88481 0.00000 -0.00287 0.00360 0.00072 -0.88409 D53 0.11304 -0.00030 -0.00107 -0.00240 -0.00348 0.10957 D54 3.12184 -0.00009 0.00258 -0.00310 -0.00053 3.12131 D55 -2.46426 -0.00034 -0.00406 -0.00056 -0.00462 -2.46888 D56 0.54453 -0.00013 -0.00041 -0.00126 -0.00167 0.54286 D57 1.28123 -0.00011 0.00017 -0.00431 -0.00414 1.27709 D58 -1.99316 0.00010 0.00382 -0.00501 -0.00119 -1.99435 D59 -0.20554 -0.00026 -0.00174 -0.00021 -0.00195 -0.20749 D60 -2.55582 -0.00004 -0.00270 0.00212 -0.00058 -2.55640 D61 2.28721 -0.00044 -0.00632 0.00368 -0.00263 2.28457 D62 -0.06307 -0.00022 -0.00728 0.00601 -0.00127 -0.06434 D63 3.13294 0.00008 -0.00207 0.00308 0.00100 3.13395 D64 -0.19655 -0.00002 -0.00195 0.00152 -0.00043 -0.19698 D65 -0.02545 0.00007 -0.00245 0.00367 0.00121 -0.02424 D66 2.92824 -0.00002 -0.00233 0.00211 -0.00022 2.92802 D67 -2.81780 -0.00019 0.00179 -0.00520 -0.00341 -2.82122 D68 0.51279 -0.00004 0.00118 -0.00227 -0.00110 0.51170 D69 0.50789 -0.00009 0.00159 -0.00358 -0.00199 0.50590 D70 -2.44470 0.00006 0.00098 -0.00065 0.00033 -2.44437 D71 -0.27271 0.00023 -0.00077 0.00346 0.00269 -0.27002 D72 2.66679 0.00009 -0.00018 0.00044 0.00026 2.66705 D73 2.73954 0.00022 0.00409 -0.00180 0.00228 2.74182 D74 -0.26475 -0.00007 0.00002 -0.00080 -0.00078 -0.26552 D75 -0.09465 -0.00001 -0.00556 0.00751 0.00195 -0.09270 D76 3.03059 0.00005 -0.00144 0.00357 0.00213 3.03272 D77 1.23229 0.00015 -0.00602 0.00854 0.00252 1.23482 D78 -1.92565 0.00021 -0.00190 0.00461 0.00271 -1.92295 D79 -2.70385 -0.00007 -0.00441 0.00541 0.00100 -2.70286 D80 0.42138 -0.00001 -0.00029 0.00147 0.00118 0.42257 D81 0.01212 -0.00015 -0.00589 0.00504 -0.00085 0.01127 D82 -3.14003 -0.00013 -0.00303 0.00200 -0.00102 -3.14106 D83 -3.12279 0.00001 -0.00158 0.00195 0.00037 -3.12242 D84 0.00824 0.00003 0.00128 -0.00109 0.00019 0.00844 D85 -2.95955 0.00003 0.00102 -0.00061 0.00041 -2.95914 D86 0.18264 0.00002 0.00118 -0.00086 0.00032 0.18296 D87 0.19304 0.00001 -0.00195 0.00255 0.00060 0.19364 D88 -2.94796 0.00001 -0.00179 0.00230 0.00050 -2.94745 D89 -3.13281 0.00001 0.00011 -0.00006 0.00005 -3.13276 D90 0.02049 0.00002 -0.00005 0.00030 0.00026 0.02075 D91 0.00819 0.00001 -0.00004 0.00019 0.00014 0.00834 D92 -3.12169 0.00002 -0.00021 0.00055 0.00035 -3.12134 D93 3.13481 -0.00001 0.00000 -0.00011 -0.00010 3.13470 D94 -0.00557 -0.00001 -0.00008 -0.00001 -0.00009 -0.00566 D95 -0.00621 -0.00001 0.00016 -0.00035 -0.00019 -0.00640 D96 3.13660 -0.00001 0.00008 -0.00026 -0.00018 3.13642 D97 -0.00461 -0.00000 -0.00004 0.00003 -0.00001 -0.00462 D98 -3.14030 0.00000 -0.00012 0.00019 0.00007 -3.14023 D99 3.12548 -0.00002 0.00012 -0.00033 -0.00022 3.12526 D100 -0.01022 -0.00001 0.00004 -0.00018 -0.00013 -0.01035 D101 -0.00106 -0.00001 0.00002 -0.00009 -0.00007 -0.00113 D102 -3.13951 0.00000 -0.00012 0.00018 0.00005 -3.13945 D103 3.13465 -0.00001 0.00009 -0.00024 -0.00015 3.13449 D104 -0.00380 -0.00000 -0.00006 0.00003 -0.00003 -0.00383 D105 0.00301 0.00000 0.00010 -0.00007 0.00002 0.00304 D106 -3.14041 0.00001 -0.00008 0.00018 0.00010 -3.14032 D107 3.14146 -0.00000 0.00024 -0.00034 -0.00010 3.14136 D108 -0.00197 -0.00000 0.00006 -0.00009 -0.00003 -0.00199 D109 0.00067 0.00001 -0.00019 0.00030 0.00011 0.00078 D110 3.14104 0.00001 -0.00011 0.00020 0.00010 3.14114 D111 -3.13908 0.00000 -0.00001 0.00005 0.00004 -3.13905 D112 0.00128 0.00000 0.00007 -0.00005 0.00002 0.00131 Item Value Threshold Converged? Maximum Force 0.002092 0.000002 NO RMS Force 0.000414 0.000001 NO Maximum Displacement 0.111225 0.000006 NO RMS Displacement 0.017137 0.000004 NO Predicted change in Energy=-8.415622D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.663931 5.278153 7.277467 2 9 0 -1.122870 8.020611 3.897934 3 9 0 3.876345 9.706273 3.924099 4 8 0 3.114598 5.648170 4.848021 5 1 0 3.309551 5.419791 3.918425 6 7 0 5.295329 7.422989 0.939708 7 7 0 4.417196 6.015631 2.463150 8 7 0 4.987653 7.079842 3.077328 9 7 0 2.046984 7.520847 8.464054 10 7 0 -0.466498 9.375535 15.412132 11 6 0 4.625217 6.270830 1.183895 12 6 0 5.500329 7.905476 2.154165 13 6 0 4.949327 7.191851 4.525846 14 6 0 3.543222 6.943416 5.039904 15 6 0 2.429950 8.034506 4.922902 16 6 0 1.066876 7.560411 4.579530 17 6 0 0.111872 8.437252 4.219435 18 6 0 0.349058 9.858720 4.406327 19 6 0 1.636109 10.249182 4.343796 20 6 0 2.661181 9.401327 4.425497 21 6 0 3.078641 7.570435 6.287837 22 6 0 2.298974 6.899837 7.348180 23 6 0 1.015185 5.493212 8.849902 24 6 0 1.319655 6.736057 9.331474 25 6 0 0.936485 7.286603 10.646172 26 6 0 0.390694 6.472340 11.646625 27 6 0 0.025831 7.004544 12.872539 28 6 0 0.209471 8.370575 13.117014 29 6 0 0.759988 9.193786 12.128612 30 6 0 1.119059 8.650442 10.905314 31 6 0 -0.164432 8.926327 14.386300 32 1 0 4.280898 5.602062 0.408858 33 1 0 6.003214 8.826334 2.407548 34 1 0 0.847045 6.502588 4.637338 35 1 0 -0.470567 10.481254 4.758621 36 1 0 3.712521 8.349602 6.697747 37 1 0 0.448065 4.704271 9.321152 38 1 0 0.256452 5.409899 11.478112 39 1 0 -0.394619 6.367095 13.641591 40 1 0 0.902493 10.251057 12.320243 41 1 0 1.545439 9.281321 10.134986 42 1 0 5.319950 8.176018 4.799190 43 1 0 5.599199 6.429525 4.962028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.168034 0.000000 3 F 5.978972 5.275822 0.000000 4 O 2.853692 4.948462 4.231086 0.000000 5 H 3.743166 5.139167 4.323796 0.976889 0.000000 6 N 7.612790 7.092357 4.016651 4.814611 4.102300 7 N 5.594818 6.063899 4.005961 2.742152 1.923467 8 N 5.651052 6.236741 2.974923 2.948453 2.505841 9 N 2.566007 5.580967 5.360395 4.209799 5.164421 10 N 9.354146 11.612209 12.285951 11.760865 12.728384 11 C 6.847353 6.593045 4.457779 4.011918 3.151650 12 C 6.918743 6.849873 3.002142 4.247823 3.753764 13 C 4.693345 6.160576 2.799233 2.419293 2.489582 14 C 3.363261 4.923094 2.998228 1.377752 1.906240 15 C 3.705165 3.697740 2.425793 2.483737 2.935883 16 C 3.583859 2.339091 3.595473 2.814590 3.170001 17 C 4.662655 1.342215 3.983578 4.146138 4.406907 18 C 5.563625 2.409083 3.563360 5.056879 5.357859 19 C 5.772203 3.574533 2.342980 4.858959 5.128778 20 C 5.111634 4.062480 1.349450 3.803984 4.065726 21 C 2.869727 4.854585 3.284112 2.401971 3.208224 22 C 1.743026 4.986918 4.699842 2.912509 3.869757 23 C 1.714547 5.956594 7.085171 4.521792 5.439575 24 C 2.542234 6.094207 6.678215 4.950421 5.915517 25 C 3.988887 7.093548 7.725532 6.406809 7.374212 26 C 4.704971 8.045510 9.068930 7.370206 8.327825 27 C 6.080182 9.104693 10.109420 8.704775 9.668009 28 C 6.766006 9.321429 9.986979 9.177554 10.145524 29 C 6.299436 8.524409 8.791379 8.433420 9.388848 30 C 4.983020 7.384193 7.579892 7.048873 8.003248 31 C 8.196803 10.570939 11.242502 10.605523 11.573278 32 H 7.357393 6.871953 5.418960 4.590049 3.646066 33 H 7.425300 7.324719 2.756408 4.939710 4.598163 34 H 3.022719 2.594548 4.466427 2.432327 2.784461 35 H 6.162218 2.687201 4.493625 6.018313 6.372882 36 H 3.737192 5.597160 3.092008 3.328173 4.058424 37 H 2.446286 6.548071 8.117962 5.292470 6.155447 38 H 4.432129 8.134952 9.414115 7.223841 8.152936 39 H 6.776835 9.909758 11.127484 9.495174 10.447881 40 H 7.123141 8.944958 8.923890 9.050639 9.986270 41 H 4.919838 6.900006 6.647468 6.604093 7.527891 42 H 5.282609 6.507407 2.278477 3.354993 3.523384 43 H 4.708848 6.989282 3.844814 2.607059 2.711301 6 7 8 9 10 6 N 0.000000 7 N 2.252254 0.000000 8 N 2.186740 1.354688 0.000000 9 N 8.196163 6.625286 6.152953 0.000000 10 N 15.699113 14.241333 13.680840 7.617956 0.000000 11 C 1.355045 1.320944 2.090681 7.823716 15.427491 12 C 1.322772 2.200037 1.340424 7.203348 14.612932 13 C 3.610197 2.433386 1.453347 4.903194 12.353578 14 C 4.484582 2.874766 2.440635 3.781131 11.383153 15 C 4.944713 3.751717 3.295357 3.598648 10.964111 16 C 5.580950 4.253240 4.226115 4.006458 11.090139 17 C 6.217199 5.242575 5.188469 4.754077 11.246838 18 C 6.512743 5.924104 5.568210 4.981340 11.046554 19 C 5.741521 5.403168 4.783461 4.958745 11.300101 20 C 4.796173 4.289211 3.552369 4.497041 11.423187 21 C 5.791194 4.340205 3.767277 2.408878 9.953851 22 C 7.093683 5.397425 5.049909 1.301663 8.877175 23 C 9.198632 7.255150 7.184741 2.307551 7.767283 24 C 9.311262 7.568860 7.258564 1.377433 6.865245 25 C 10.641126 8.982904 8.587323 2.459618 5.389469 26 C 11.815128 10.037804 9.743405 3.737837 4.831394 27 C 13.051251 11.340961 10.980506 4.877127 3.509063 28 C 13.230671 11.694252 11.193405 5.074301 2.595081 29 C 12.202319 10.811891 10.211153 4.228956 3.509816 30 C 10.874795 9.438753 8.871875 2.845484 4.832304 31 C 14.590403 13.100571 12.563691 6.476012 1.159898 32 H 2.150964 2.099936 3.131145 8.576613 16.182556 33 H 2.150589 3.227785 2.128427 7.351007 14.535405 34 H 5.857204 4.208348 4.462229 4.137688 11.228331 35 H 7.561920 7.007224 6.647444 5.369572 10.710739 36 H 6.043087 4.886286 4.042980 2.565286 9.718913 37 H 10.056639 8.031553 8.076914 3.350262 7.730277 38 H 11.853302 9.947273 9.784996 4.092268 5.632535 39 H 13.958089 12.175164 11.877732 5.839474 3.491518 40 H 12.522441 11.289563 10.591346 4.861491 3.492915 41 H 10.102881 8.818661 8.155114 2.478474 5.648455 42 H 3.932335 3.307464 2.068051 4.957094 12.147278 43 H 4.154319 2.795144 2.085425 5.106211 12.436894 11 12 13 14 15 11 C 0.000000 12 C 2.092681 0.000000 13 C 3.481660 2.537268 0.000000 14 C 4.061021 3.617087 1.517600 0.000000 15 C 4.680803 4.136397 2.686072 1.563183 0.000000 16 C 5.084795 5.065271 3.900275 2.593244 1.483456 17 C 5.854755 5.795136 5.004586 3.831302 2.455719 18 C 6.445351 5.951721 5.318735 4.370709 2.815087 19 C 5.894660 5.021916 4.511965 3.879398 2.422877 20 C 4.915834 3.931575 3.182368 2.682688 1.472779 21 C 5.489180 4.802507 2.597577 1.471844 1.580890 22 C 6.618569 6.183670 3.882681 2.622630 2.680784 23 C 8.509094 8.412397 6.087718 4.796889 4.886826 24 C 8.804897 8.388047 6.039564 4.837852 4.728026 25 C 10.206528 9.660531 7.319172 6.192180 5.962015 26 C 11.288955 10.875157 8.485537 7.335469 7.197734 27 C 12.582411 12.069189 9.692429 8.586380 8.368831 28 C 12.896009 12.181689 9.882500 8.853834 8.496290 29 C 11.969564 11.118460 8.908443 7.941053 7.486985 30 C 10.604795 9.814943 7.582615 6.572178 6.155247 31 C 14.293211 13.518756 11.242220 10.248597 9.853023 32 H 1.080041 3.136690 4.463610 4.877498 5.451549 33 H 3.150683 1.079387 2.875656 4.065248 4.440970 34 H 5.123920 5.457774 4.161278 2.761477 2.221240 35 H 7.514875 7.004957 6.344258 5.357790 3.798231 36 H 5.962957 4.902819 2.754493 2.180473 2.212317 37 H 9.279959 9.334815 7.031669 5.737843 5.861991 38 H 11.215979 10.984631 8.575105 7.389522 7.388060 39 H 13.431388 13.002999 10.598811 9.477750 9.315255 40 H 12.398351 11.401358 9.299905 8.421238 7.871904 41 H 9.933283 9.012636 6.885840 5.951201 5.431641 42 H 4.145208 2.664936 1.086584 2.175779 2.896106 43 H 3.904883 3.173689 1.092579 2.120658 3.552694 16 17 18 19 20 16 C 0.000000 17 C 1.345567 0.000000 18 C 2.414018 1.453189 0.000000 19 C 2.758457 2.371045 1.346429 0.000000 20 C 2.440185 2.733291 2.357008 1.332781 0.000000 21 C 2.639245 3.719056 4.028269 3.610524 2.644759 22 C 3.101588 4.115350 4.605611 4.547947 3.864029 23 C 4.744688 5.560986 6.264722 6.581017 6.128460 24 C 4.829537 5.521390 5.911865 6.108938 5.742122 25 C 6.074218 6.580800 6.774697 6.999021 6.792896 26 C 7.182267 7.687768 7.993198 8.315462 8.116574 27 C 8.376560 8.771332 8.940220 9.266074 9.167451 28 C 8.618593 8.898364 8.837993 9.084813 9.089323 29 C 7.729859 7.971667 7.761744 7.904733 7.936975 30 C 6.419224 6.764677 6.655048 6.773244 6.702984 31 C 9.977704 10.182371 10.036578 10.288041 10.364715 32 H 5.617790 6.319776 7.039762 6.638852 5.761188 33 H 5.539629 6.175939 6.085262 4.984491 3.946127 34 H 1.081969 2.111409 3.400732 3.840020 3.426172 35 H 3.305621 2.192693 1.087863 2.159634 3.329423 36 H 3.479813 4.372000 4.340613 3.668920 2.715614 37 H 5.569869 6.330536 7.122755 7.545300 7.136361 38 H 7.271308 7.866013 8.355281 8.730440 8.453023 39 H 9.256399 9.660181 9.901242 10.278300 10.172554 40 H 8.196659 8.338948 7.942939 8.010112 8.132775 41 H 5.835550 6.145024 5.880668 5.872211 5.818724 42 H 4.303005 5.246754 5.262660 4.251596 2.951284 43 H 4.686913 5.890090 6.295407 5.538778 4.213243 21 22 23 24 25 21 C 0.000000 22 C 1.477129 0.000000 23 C 3.890615 2.425258 0.000000 24 C 3.613024 2.217960 1.367215 0.000000 25 C 4.864615 3.589250 2.539494 1.475924 0.000000 26 C 6.094873 4.722385 3.028257 2.508474 1.400649 27 C 7.279984 5.974670 4.409597 3.779577 2.421891 28 C 7.450504 6.309401 5.209284 4.270184 2.794388 29 C 6.490459 5.521160 4.950688 3.765320 2.422009 30 C 5.131030 4.136426 3.768767 2.486379 1.400195 31 C 8.828424 7.727235 6.620383 5.705354 4.229571 32 H 6.315244 7.332560 9.051406 9.469318 10.900705 33 H 5.018670 6.468588 8.803071 8.616596 9.793745 34 H 2.973965 3.100737 4.335067 4.723641 6.060426 35 H 4.838207 5.215622 6.620166 6.175951 6.844622 36 H 1.084864 2.126734 4.479549 3.907155 4.942308 37 H 4.933135 3.484105 1.079875 2.210866 2.943241 38 H 6.290597 4.842329 2.736805 2.738092 2.162541 39 H 8.221268 6.866315 5.070651 4.653168 3.404389 40 H 6.950631 6.156479 5.890080 4.632708 3.404652 41 H 4.480892 3.742401 4.035143 2.678615 2.147333 42 H 2.757946 4.153587 6.491280 6.214293 7.361591 43 H 3.068005 4.099561 6.083208 6.123766 7.401687 26 27 28 29 30 26 C 0.000000 27 C 1.385363 0.000000 28 C 2.407941 1.399833 0.000000 29 C 2.788361 2.425943 1.399173 0.000000 30 C 2.413335 2.788208 2.407757 1.385861 0.000000 31 C 3.719682 2.453757 1.435183 2.454230 3.720313 32 H 11.923862 13.244466 13.628588 12.753427 11.378288 33 H 11.063553 12.188685 12.184737 11.051041 9.802955 34 H 7.024192 8.291254 8.706365 7.960484 6.631349 35 H 8.016094 8.841356 8.647552 7.582123 6.607618 36 H 6.249004 7.316346 7.312920 6.238942 4.951785 37 H 2.921846 4.252280 5.282734 5.304231 4.304889 38 H 1.084066 2.130846 3.384348 3.872274 3.401957 39 H 2.146551 1.083771 2.157322 3.407698 3.871964 40 H 3.872260 3.407846 2.156696 1.083906 2.147299 41 H 3.392472 3.871320 3.392162 2.144560 1.083150 42 H 8.607407 9.725173 9.764273 8.691922 7.426797 43 H 8.474325 9.693773 9.965974 9.078492 7.767031 31 32 33 34 35 31 C 0.000000 32 H 15.039301 0.000000 33 H 13.473691 4.166181 0.000000 34 H 10.096527 5.521081 6.079296 0.000000 35 H 9.757239 8.081050 7.083512 4.192922 0.000000 36 H 8.630019 6.886374 4.886752 3.983428 5.079603 37 H 6.622434 9.742978 9.780030 5.033015 7.418497 38 H 4.582572 11.779706 11.268204 6.952622 8.449778 39 H 2.675303 14.055282 13.159933 9.090471 9.789751 40 H 2.676160 13.225273 11.238714 8.548750 7.688719 41 H 4.596015 10.752546 8.932640 6.199456 5.865954 42 H 11.070415 5.194217 2.570936 4.778435 6.232643 43 H 11.325650 4.811858 3.526087 4.763793 7.300680 36 37 38 39 40 36 H 0.000000 37 H 5.552240 0.000000 38 H 6.590763 2.277521 0.000000 39 H 8.307582 4.705453 2.453724 0.000000 40 H 6.566906 6.322015 4.956144 4.302746 0.000000 41 H 4.168808 4.776604 4.295740 4.955080 2.475704 42 H 2.493687 7.499095 8.826008 10.682535 8.965820 43 H 3.202962 6.965101 8.487869 10.548201 9.529243 41 42 43 41 H 0.000000 42 H 6.628676 0.000000 43 H 7.164161 1.776157 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3240515 0.0641265 0.0618155 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.0540953888 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.0199976516 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97198.chk" B after Tr= -0.012581 0.012697 -0.007889 Rot= 1.000000 -0.000291 0.000122 0.000575 Ang= -0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 36708012. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 63. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2250 2167. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 63. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2863 2712. Error on total polarization charges = 0.00800 SCF Done: E(RwB97XD) = -1754.31000829 A.U. after 11 cycles NFock= 11 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 -0.000091865 -0.000028883 -0.000351750 2 9 0.000120766 0.000034894 0.000129564 3 9 0.000224870 0.000255870 -0.000058027 4 8 0.000309637 0.000361146 0.000780296 5 1 0.000056694 -0.000223996 -0.000767002 6 7 -0.000013818 -0.000045159 0.000244375 7 7 -0.000008394 -0.000085749 0.000216157 8 7 -0.000212805 -0.000182634 0.000486009 9 7 -0.000261970 -0.000185260 -0.000017160 10 7 0.000073158 -0.000128989 -0.000264065 11 6 0.000222948 0.000656277 0.000108580 12 6 0.000081987 -0.000497791 -0.000626256 13 6 -0.000184407 -0.000031757 -0.000183739 14 6 -0.000198375 -0.000583653 -0.000006988 15 6 -0.000457383 0.000964902 -0.000509412 16 6 0.000212919 -0.000365264 0.000083580 17 6 -0.000139008 0.000553718 -0.000008211 18 6 0.000071014 -0.001176199 -0.000217753 19 6 0.000232065 0.001251591 -0.000019279 20 6 -0.000516073 -0.000794201 0.000366858 21 6 0.000253178 -0.000380497 0.000230154 22 6 -0.000072389 -0.000206947 0.000357730 23 6 0.000426570 0.000179183 -0.000119358 24 6 0.000007483 0.000341578 -0.000033044 25 6 0.000010233 0.000079398 0.000017323 26 6 0.000109791 0.000390778 -0.000113777 27 6 0.000150736 0.000348361 -0.000227406 28 6 -0.000031866 -0.000011368 0.000075813 29 6 -0.000127937 -0.000482098 0.000070859 30 6 -0.000041827 -0.000317353 -0.000087134 31 6 -0.000143277 0.000223542 0.000494424 32 1 -0.000005446 -0.000021359 -0.000120392 33 1 -0.000025668 0.000178661 -0.000096393 34 1 -0.000108734 -0.000044658 0.000050061 35 1 -0.000086834 0.000116530 -0.000025951 36 1 0.000041411 0.000175560 0.000067041 37 1 -0.000068674 -0.000078105 0.000063267 38 1 0.000024547 -0.000192801 -0.000083798 39 1 -0.000057773 0.000022597 0.000171345 40 1 -0.000027447 0.000088873 0.000113290 41 1 0.000077479 -0.000018525 -0.000177527 42 1 -0.000057005 0.000111886 -0.000000321 43 1 0.000231489 -0.000252101 -0.000011985 ------------------------------------------------------------------- Cartesian Forces: Max 0.001251591 RMS 0.000308062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000793575 RMS 0.000162592 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= -8.70D-05 DEPred=-8.42D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 6.17D-02 DXNew= 2.5227D-01 1.8511D-01 Trust test= 1.03D+00 RLast= 6.17D-02 DXMaxT set to 1.85D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00792 0.01026 0.01085 0.01089 0.01173 Eigenvalues --- 0.01442 0.01576 0.01612 0.01612 0.01638 Eigenvalues --- 0.01684 0.01766 0.01787 0.01861 0.01999 Eigenvalues --- 0.02072 0.02098 0.02103 0.02106 0.02152 Eigenvalues --- 0.02158 0.02187 0.02188 0.02213 0.02213 Eigenvalues --- 0.02217 0.02238 0.02307 0.02384 0.02467 Eigenvalues --- 0.02496 0.02528 0.02551 0.02583 0.02683 Eigenvalues --- 0.02710 0.02899 0.04555 0.04902 0.05451 Eigenvalues --- 0.06498 0.09168 0.09204 0.11466 0.12654 Eigenvalues --- 0.13431 0.15759 0.15958 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16094 Eigenvalues --- 0.16162 0.17637 0.18263 0.20446 0.20680 Eigenvalues --- 0.22012 0.22423 0.23015 0.23102 0.23342 Eigenvalues --- 0.23508 0.23783 0.24201 0.24377 0.24549 Eigenvalues --- 0.24676 0.24992 0.24998 0.24999 0.25000 Eigenvalues --- 0.25180 0.29481 0.30399 0.30519 0.30620 Eigenvalues --- 0.32144 0.33333 0.33521 0.34383 0.34905 Eigenvalues --- 0.35003 0.35067 0.35145 0.35296 0.35347 Eigenvalues --- 0.35383 0.35426 0.35508 0.35532 0.35726 Eigenvalues --- 0.35861 0.35932 0.36063 0.36200 0.40163 Eigenvalues --- 0.40324 0.41930 0.42539 0.45766 0.45955 Eigenvalues --- 0.46752 0.47697 0.47947 0.48229 0.49060 Eigenvalues --- 0.49637 0.50495 0.51790 0.52740 0.54210 Eigenvalues --- 0.55027 0.55496 0.57018 0.58067 0.60107 Eigenvalues --- 0.62158 0.64266 1.28325 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-4.31661068D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.30617 -0.05076 0.10388 -0.35929 Iteration 1 RMS(Cart)= 0.01050951 RMS(Int)= 0.00002693 Iteration 2 RMS(Cart)= 0.00004404 RMS(Int)= 0.00000554 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29384 -0.00012 -0.00014 -0.00041 -0.00055 3.29330 R2 3.24002 0.00012 -0.00079 0.00084 0.00005 3.24007 R3 2.53642 -0.00015 0.00183 -0.00104 0.00079 2.53720 R4 2.55009 0.00028 -0.00156 0.00126 -0.00030 2.54979 R5 1.84605 0.00079 -0.00247 0.00317 0.00070 1.84676 R6 2.60357 -0.00024 -0.00038 -0.00055 -0.00093 2.60264 R7 2.56066 -0.00039 0.00119 -0.00163 -0.00044 2.56023 R8 2.49968 -0.00049 0.00223 -0.00221 0.00002 2.49969 R9 2.55999 -0.00017 -0.00018 -0.00063 -0.00081 2.55918 R10 2.49622 0.00019 -0.00032 0.00063 0.00030 2.49652 R11 2.53303 0.00033 -0.00164 0.00159 -0.00006 2.53298 R12 2.74643 -0.00021 0.00082 -0.00086 -0.00003 2.74639 R13 2.45979 -0.00018 0.00076 -0.00066 0.00010 2.45988 R14 2.60297 -0.00047 0.00094 -0.00185 -0.00092 2.60205 R15 2.19189 -0.00030 0.00036 -0.00046 -0.00010 2.19179 R16 2.04098 0.00010 -0.00031 0.00043 0.00012 2.04110 R17 2.03975 0.00012 -0.00045 0.00061 0.00016 2.03991 R18 2.86785 -0.00001 -0.00030 0.00012 -0.00018 2.86767 R19 2.05335 0.00008 -0.00068 0.00070 0.00002 2.05337 R20 2.06467 0.00031 -0.00112 0.00170 0.00058 2.06525 R21 2.95399 0.00055 0.00263 0.00191 0.00454 2.95853 R22 2.78138 0.00014 -0.00150 0.00045 -0.00106 2.78032 R23 2.80332 -0.00011 -0.00161 0.00019 -0.00142 2.80190 R24 2.78315 -0.00001 -0.00175 0.00024 -0.00150 2.78165 R25 2.98745 0.00021 0.00120 0.00114 0.00235 2.98979 R26 2.54275 0.00006 -0.00010 0.00015 0.00005 2.54280 R27 2.04463 0.00007 -0.00028 0.00032 0.00005 2.04467 R28 2.74613 -0.00043 -0.00115 -0.00099 -0.00214 2.74399 R29 2.54438 0.00028 0.00199 -0.00003 0.00196 2.54635 R30 2.05576 0.00012 -0.00037 0.00062 0.00024 2.05601 R31 2.51859 0.00031 0.00220 -0.00006 0.00214 2.52073 R32 2.79137 -0.00007 0.00003 -0.00027 -0.00025 2.79112 R33 2.05010 0.00018 -0.00067 0.00095 0.00028 2.05037 R34 2.58366 0.00007 -0.00003 0.00024 0.00021 2.58387 R35 2.04067 0.00012 -0.00049 0.00062 0.00013 2.04080 R36 2.78909 -0.00001 0.00021 -0.00008 0.00013 2.78922 R37 2.64684 -0.00022 0.00063 -0.00089 -0.00027 2.64658 R38 2.64599 -0.00035 0.00058 -0.00137 -0.00079 2.64519 R39 2.61796 0.00020 -0.00025 0.00073 0.00049 2.61844 R40 2.04859 0.00020 -0.00081 0.00108 0.00027 2.04885 R41 2.64530 -0.00026 0.00054 -0.00106 -0.00052 2.64478 R42 2.04803 0.00013 -0.00060 0.00073 0.00014 2.04817 R43 2.64405 -0.00018 0.00037 -0.00072 -0.00035 2.64371 R44 2.71210 0.00026 -0.00058 0.00115 0.00057 2.71268 R45 2.61890 0.00026 -0.00029 0.00093 0.00064 2.61954 R46 2.04828 0.00010 -0.00056 0.00061 0.00005 2.04833 R47 2.04686 0.00015 -0.00051 0.00078 0.00028 2.04714 A1 1.55474 -0.00033 0.00139 -0.00237 -0.00099 1.55376 A2 1.86526 0.00014 -0.00031 0.00100 0.00070 1.86596 A3 1.79398 -0.00009 0.00105 -0.00240 -0.00135 1.79263 A4 1.79362 -0.00018 0.00111 -0.00183 -0.00072 1.79289 A5 1.90995 -0.00016 0.00100 -0.00098 0.00002 1.90998 A6 2.09590 0.00003 0.00043 0.00018 0.00061 2.09651 A7 2.27711 0.00013 -0.00144 0.00081 -0.00063 2.27648 A8 1.95008 0.00005 -0.00033 0.00007 -0.00027 1.94981 A9 2.00057 0.00025 -0.00181 0.00306 0.00125 2.00182 A10 2.15896 -0.00019 0.00145 -0.00236 -0.00090 2.15806 A11 2.12365 -0.00005 0.00036 -0.00070 -0.00034 2.12331 A12 1.92663 0.00018 -0.00135 0.00215 0.00079 1.92742 A13 2.21294 -0.00022 0.00161 -0.00256 -0.00096 2.21198 A14 2.14362 0.00003 -0.00024 0.00041 0.00016 2.14378 A15 1.92775 0.00002 -0.00158 0.00159 0.00001 1.92777 A16 1.88761 0.00002 0.00122 -0.00141 -0.00019 1.88742 A17 1.90544 -0.00011 0.00078 -0.00133 -0.00055 1.90489 A18 1.95961 -0.00004 0.00094 -0.00135 -0.00041 1.95920 A19 1.87723 0.00006 -0.00041 0.00121 0.00080 1.87803 A20 1.90567 0.00004 -0.00096 0.00129 0.00032 1.90600 A21 1.97683 -0.00024 0.00148 -0.00162 -0.00015 1.97668 A22 2.00888 0.00021 -0.00310 0.00427 0.00117 2.01005 A23 2.00467 0.00014 0.00116 -0.00136 -0.00021 2.00446 A24 2.11793 0.00004 -0.00025 -0.00072 -0.00097 2.11696 A25 2.10588 0.00005 -0.00022 0.00042 0.00019 2.10608 A26 2.03604 -0.00019 -0.00044 -0.00105 -0.00149 2.03455 A27 2.16668 0.00018 0.00162 0.00015 0.00177 2.16845 A28 1.94194 0.00008 0.00002 0.00150 0.00150 1.94345 A29 2.07495 -0.00006 -0.00093 0.00047 -0.00046 2.07449 A30 2.09394 -0.00002 0.00039 -0.00182 -0.00142 2.09252 A31 2.10114 -0.00019 -0.00003 -0.00105 -0.00110 2.10004 A32 2.07919 0.00018 -0.00051 0.00148 0.00098 2.08018 A33 2.10273 0.00001 0.00055 -0.00044 0.00011 2.10285 A34 2.11149 -0.00009 -0.00057 -0.00069 -0.00126 2.11023 A35 2.07669 -0.00006 -0.00013 -0.00056 -0.00069 2.07600 A36 2.07964 0.00014 0.00096 0.00065 0.00161 2.08125 A37 2.01941 0.00045 0.00133 0.00282 0.00414 2.02355 A38 2.06967 -0.00019 -0.00010 -0.00143 -0.00155 2.06813 A39 2.17644 -0.00026 -0.00009 -0.00213 -0.00225 2.17418 A40 2.15062 -0.00074 -0.00369 -0.00222 -0.00589 2.14472 A41 2.06756 0.00005 0.00015 -0.00069 -0.00056 2.06701 A42 2.12475 -0.00040 -0.00218 -0.00082 -0.00301 2.12174 A43 2.08327 0.00035 0.00266 0.00157 0.00421 2.08748 A44 2.19178 -0.00017 -0.00004 0.00052 0.00049 2.19227 A45 2.02851 0.00014 -0.00144 0.00185 0.00041 2.02892 A46 2.13704 -0.00004 -0.00220 0.00067 -0.00153 2.13551 A47 1.93387 -0.00007 0.00030 -0.00214 -0.00183 1.93204 A48 1.94253 0.00003 0.00160 -0.00113 0.00047 1.94300 A49 1.99119 0.00025 -0.00090 0.00189 0.00098 1.99218 A50 2.19637 0.00000 -0.00022 0.00012 -0.00010 2.19627 A51 2.09552 -0.00025 0.00112 -0.00196 -0.00084 2.09467 A52 1.93135 0.00020 -0.00108 0.00197 0.00089 1.93224 A53 2.10284 -0.00008 -0.00033 -0.00062 -0.00095 2.10189 A54 2.24897 -0.00012 0.00142 -0.00140 0.00002 2.24898 A55 1.99731 -0.00017 0.00093 -0.00146 -0.00053 1.99678 A56 2.07774 -0.00008 0.00058 -0.00070 -0.00013 2.07761 A57 2.20809 0.00025 -0.00150 0.00217 0.00067 2.20876 A58 2.11831 0.00021 -0.00126 0.00179 0.00054 2.11884 A59 2.08787 -0.00007 0.00050 -0.00065 -0.00015 2.08772 A60 2.07701 -0.00013 0.00076 -0.00114 -0.00038 2.07662 A61 2.10757 0.00008 -0.00048 0.00069 0.00020 2.10777 A62 2.10246 -0.00011 0.00088 -0.00118 -0.00030 2.10217 A63 2.07309 0.00003 -0.00039 0.00048 0.00009 2.07318 A64 2.08849 0.00014 -0.00089 0.00118 0.00029 2.08878 A65 2.09920 0.00006 -0.00079 0.00106 0.00027 2.09947 A66 2.09548 -0.00020 0.00168 -0.00224 -0.00056 2.09492 A67 2.09716 -0.00031 0.00192 -0.00254 -0.00062 2.09654 A68 2.09228 0.00013 -0.00075 0.00108 0.00033 2.09260 A69 2.09375 0.00017 -0.00116 0.00145 0.00029 2.09403 A70 2.08843 0.00021 -0.00151 0.00189 0.00038 2.08882 A71 2.09524 -0.00021 0.00186 -0.00232 -0.00046 2.09478 A72 2.09951 0.00000 -0.00035 0.00042 0.00008 2.09959 A73 2.10768 -0.00000 0.00021 -0.00008 0.00012 2.10781 A74 2.07948 -0.00013 0.00129 -0.00167 -0.00038 2.07910 A75 2.09602 0.00013 -0.00150 0.00176 0.00026 2.09628 A76 3.14166 -0.00003 0.00049 -0.00255 -0.00206 3.13960 A77 3.14170 -0.00000 -0.00003 -0.00002 -0.00005 3.14165 D1 0.01099 -0.00013 -0.00084 -0.00631 -0.00716 0.00383 D2 3.13725 -0.00008 -0.00111 -0.00292 -0.00403 3.13322 D3 -0.01206 0.00013 0.00074 0.00649 0.00722 -0.00484 D4 3.12239 0.00003 0.00141 0.00066 0.00207 3.12446 D5 -0.84488 -0.00008 -0.00034 -0.00475 -0.00509 -0.84997 D6 1.69920 -0.00005 -0.00316 -0.00223 -0.00538 1.69382 D7 2.92179 -0.00002 -0.00355 -0.00137 -0.00493 2.91686 D8 -0.00778 -0.00003 0.00020 -0.00144 -0.00124 -0.00903 D9 3.13386 0.00001 0.00023 0.00013 0.00036 3.13422 D10 0.00725 -0.00001 -0.00067 0.00054 -0.00013 0.00711 D11 -3.13462 0.00008 -0.00383 0.00579 0.00196 -3.13267 D12 -0.00015 -0.00005 -0.00075 -0.00125 -0.00200 -0.00215 D13 3.12134 -0.00004 -0.00088 -0.00109 -0.00197 3.11937 D14 0.00503 0.00005 0.00034 0.00169 0.00203 0.00706 D15 -3.13661 0.00001 0.00031 0.00016 0.00047 -3.13615 D16 -0.00473 0.00004 0.00094 0.00045 0.00139 -0.00335 D17 3.13713 -0.00005 0.00396 -0.00456 -0.00061 3.13652 D18 -3.12347 0.00003 0.00106 0.00028 0.00134 -3.12213 D19 0.01839 -0.00006 0.00408 -0.00473 -0.00065 0.01774 D20 -0.84128 0.00002 0.00723 -0.00012 0.00711 -0.83417 D21 -2.99211 0.00004 0.00626 0.00147 0.00773 -2.98438 D22 1.21942 0.00004 0.00627 0.00149 0.00776 1.22718 D23 2.27540 0.00003 0.00710 0.00005 0.00715 2.28255 D24 0.12457 0.00005 0.00613 0.00164 0.00777 0.13234 D25 -1.94709 0.00005 0.00615 0.00166 0.00780 -1.93929 D26 -0.00663 0.00009 0.00070 0.00424 0.00495 -0.00168 D27 -3.13386 0.00004 0.00096 0.00105 0.00201 -3.13185 D28 -0.00306 0.00001 -0.00011 0.00096 0.00085 -0.00221 D29 -3.13478 -0.00001 -0.00052 -0.00008 -0.00060 -3.13539 D30 1.16338 0.00001 -0.00242 0.00591 0.00349 1.16687 D31 -1.33902 -0.00007 0.00162 0.00134 0.00296 -1.33606 D32 -2.64341 -0.00003 0.00161 0.00154 0.00315 -2.64026 D33 -3.01138 0.00002 -0.00132 0.00431 0.00298 -3.00841 D34 0.76940 -0.00006 0.00271 -0.00026 0.00245 0.77185 D35 -0.53499 -0.00002 0.00270 -0.00006 0.00264 -0.53235 D36 -0.91452 0.00009 -0.00222 0.00589 0.00366 -0.91086 D37 2.86626 0.00001 0.00181 0.00132 0.00313 2.86940 D38 1.56187 0.00006 0.00180 0.00152 0.00333 1.56519 D39 -0.03337 0.00005 0.00396 -0.00438 -0.00043 -0.03380 D40 -2.58459 -0.00010 0.00171 -0.00599 -0.00429 -2.58889 D41 2.45821 -0.00002 0.00140 -0.00176 -0.00036 2.45785 D42 -0.09301 -0.00017 -0.00086 -0.00337 -0.00422 -0.09723 D43 0.07929 -0.00009 0.00185 -0.00460 -0.00274 0.07654 D44 2.66659 -0.00008 0.00257 -0.00227 0.00030 2.66690 D45 -2.38725 0.00008 -0.00233 -0.00009 -0.00242 -2.38968 D46 0.20005 0.00009 -0.00161 0.00223 0.00062 0.20068 D47 -2.92788 -0.00007 -0.00061 0.00353 0.00292 -2.92496 D48 0.23008 -0.00005 -0.00129 0.00444 0.00316 0.23324 D49 -0.30342 0.00011 0.00193 0.00462 0.00655 -0.29687 D50 2.85455 0.00012 0.00125 0.00554 0.00679 2.86133 D51 2.24113 0.00012 0.00130 0.00421 0.00551 2.24664 D52 -0.88409 0.00013 0.00062 0.00513 0.00575 -0.87834 D53 0.10957 -0.00002 -0.00349 -0.00367 -0.00716 0.10240 D54 3.12131 0.00002 0.00137 -0.00316 -0.00179 3.11952 D55 -2.46888 -0.00008 -0.00547 -0.00450 -0.00997 -2.47885 D56 0.54286 -0.00004 -0.00061 -0.00399 -0.00459 0.53827 D57 1.27709 -0.00007 -0.00431 -0.00499 -0.00931 1.26779 D58 -1.99435 -0.00003 0.00054 -0.00448 -0.00393 -1.99828 D59 -0.20749 -0.00012 -0.00163 -0.00237 -0.00399 -0.21148 D60 -2.55640 -0.00002 -0.00212 0.00143 -0.00069 -2.55709 D61 2.28457 -0.00008 -0.00250 -0.00159 -0.00408 2.28049 D62 -0.06434 0.00002 -0.00299 0.00221 -0.00078 -0.06512 D63 3.13395 0.00006 -0.00199 0.00326 0.00125 3.13520 D64 -0.19698 0.00003 -0.00041 -0.00049 -0.00090 -0.19788 D65 -0.02424 0.00005 -0.00132 0.00234 0.00102 -0.02322 D66 2.92802 0.00002 0.00027 -0.00140 -0.00114 2.92688 D67 -2.82122 -0.00005 -0.00018 -0.00715 -0.00734 -2.82856 D68 0.51170 -0.00005 -0.00597 -0.00294 -0.00892 0.50277 D69 0.50590 -0.00003 -0.00169 -0.00346 -0.00516 0.50074 D70 -2.44437 -0.00002 -0.00747 0.00074 -0.00675 -2.45111 D71 -0.27002 0.00009 0.00283 0.00406 0.00687 -0.26315 D72 2.66705 0.00010 0.00903 -0.00030 0.00871 2.67576 D73 2.74182 0.00006 0.00366 0.00046 0.00411 2.74593 D74 -0.26552 -0.00002 -0.00157 -0.00009 -0.00165 -0.26718 D75 -0.09270 -0.00001 0.00248 0.00328 0.00577 -0.08693 D76 3.03272 0.00005 0.00218 0.00689 0.00908 3.04180 D77 1.23482 0.00008 0.00260 0.00449 0.00709 1.24191 D78 -1.92295 0.00014 0.00230 0.00810 0.01040 -1.91255 D79 -2.70286 -0.00005 0.00258 0.00028 0.00286 -2.69999 D80 0.42257 0.00001 0.00228 0.00389 0.00617 0.42874 D81 0.01127 -0.00011 -0.00053 -0.00568 -0.00621 0.00506 D82 -3.14106 -0.00009 -0.00006 -0.00457 -0.00463 3.13750 D83 -3.12242 0.00001 -0.00126 0.00076 -0.00049 -3.12291 D84 0.00844 0.00003 -0.00079 0.00188 0.00108 0.00952 D85 -2.95914 0.00002 0.00057 0.00186 0.00243 -2.95670 D86 0.18296 0.00002 0.00048 0.00166 0.00214 0.18510 D87 0.19364 0.00000 0.00009 0.00071 0.00079 0.19443 D88 -2.94745 -0.00000 -0.00000 0.00050 0.00050 -2.94695 D89 -3.13276 0.00000 -0.00036 0.00029 -0.00007 -3.13283 D90 0.02075 0.00001 -0.00094 0.00109 0.00015 0.02090 D91 0.00834 0.00001 -0.00027 0.00049 0.00022 0.00856 D92 -3.12134 0.00001 -0.00085 0.00129 0.00045 -3.12090 D93 3.13470 -0.00000 0.00046 -0.00037 0.00009 3.13480 D94 -0.00566 -0.00001 0.00077 -0.00065 0.00013 -0.00554 D95 -0.00640 -0.00001 0.00038 -0.00057 -0.00019 -0.00659 D96 3.13642 -0.00001 0.00069 -0.00085 -0.00016 3.13626 D97 -0.00462 -0.00000 -0.00005 -0.00008 -0.00013 -0.00475 D98 -3.14023 0.00000 -0.00014 0.00022 0.00008 -3.14015 D99 3.12526 -0.00001 0.00053 -0.00088 -0.00035 3.12491 D100 -0.01035 -0.00001 0.00044 -0.00058 -0.00015 -0.01050 D101 -0.00113 -0.00000 0.00027 -0.00027 0.00000 -0.00112 D102 -3.13945 0.00000 0.00011 0.00010 0.00021 -3.13924 D103 3.13449 -0.00001 0.00035 -0.00055 -0.00020 3.13430 D104 -0.00383 -0.00000 0.00020 -0.00019 0.00001 -0.00382 D105 0.00304 0.00000 -0.00017 0.00019 0.00002 0.00306 D106 -3.14032 0.00000 -0.00029 0.00038 0.00010 -3.14022 D107 3.14136 -0.00000 -0.00001 -0.00018 -0.00019 3.14117 D108 -0.00199 -0.00000 -0.00013 0.00002 -0.00011 -0.00211 D109 0.00078 0.00000 -0.00016 0.00024 0.00008 0.00086 D110 3.14114 0.00000 -0.00047 0.00051 0.00004 3.14118 D111 -3.13905 0.00000 -0.00004 0.00004 0.00000 -3.13905 D112 0.00131 0.00000 -0.00035 0.00032 -0.00003 0.00127 Item Value Threshold Converged? Maximum Force 0.000794 0.000002 NO RMS Force 0.000163 0.000001 NO Maximum Displacement 0.047123 0.000006 NO RMS Displacement 0.010511 0.000004 NO Predicted change in Energy=-2.162400D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.671313 5.270461 7.280076 2 9 0 -1.119816 8.023105 3.906865 3 9 0 3.882392 9.709653 3.944891 4 8 0 3.115745 5.643028 4.847802 5 1 0 3.303743 5.416569 3.915916 6 7 0 5.289892 7.432074 0.936992 7 7 0 4.403110 6.023740 2.455754 8 7 0 4.984602 7.079072 3.073947 9 7 0 2.048498 7.516742 8.463002 10 7 0 -0.479876 9.384877 15.402748 11 6 0 4.609008 6.285714 1.177359 12 6 0 5.502970 7.904650 2.153962 13 6 0 4.950909 7.184697 4.523041 14 6 0 3.545898 6.937159 5.040238 15 6 0 2.432985 8.032459 4.927114 16 6 0 1.069684 7.559964 4.585698 17 6 0 0.116472 8.438732 4.225460 18 6 0 0.354421 9.859121 4.410804 19 6 0 1.641712 10.253353 4.354821 20 6 0 2.664417 9.400884 4.436614 21 6 0 3.085144 7.562441 6.289798 22 6 0 2.304854 6.892461 7.349891 23 6 0 1.027025 5.485740 8.854339 24 6 0 1.323790 6.732089 9.331968 25 6 0 0.936858 7.285646 10.644374 26 6 0 0.396088 6.472748 11.648458 27 6 0 0.027762 7.008185 12.872216 28 6 0 0.202847 8.376055 13.111043 29 6 0 0.748420 9.197798 12.118944 30 6 0 1.111039 8.651236 10.897743 31 6 0 -0.174423 8.935197 14.378185 32 1 0 4.255961 5.624969 0.399287 33 1 0 6.014548 8.819838 2.410824 34 1 0 0.847443 6.502700 4.644951 35 1 0 -0.467633 10.482352 4.756545 36 1 0 3.720347 8.340833 6.699521 37 1 0 0.463458 4.695301 9.327499 38 1 0 0.268678 5.408594 11.484598 39 1 0 -0.388766 6.371719 13.644312 40 1 0 0.884480 10.256740 12.306119 41 1 0 1.533770 9.281223 10.124471 42 1 0 5.324024 8.167089 4.799416 43 1 0 5.601206 6.418991 4.953396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.171654 0.000000 3 F 5.976517 5.279012 0.000000 4 O 2.853270 4.948748 4.235615 0.000000 5 H 3.742158 5.134392 4.332002 0.977261 0.000000 6 N 7.615865 7.088993 4.026895 4.818924 4.108653 7 N 5.595019 6.050281 4.009319 2.743018 1.925964 8 N 5.651591 6.232886 2.982175 2.949815 2.509605 9 N 2.566585 5.572521 5.346527 4.209452 5.163560 10 N 9.355952 11.593933 12.264475 11.761667 12.728337 11 C 6.848645 6.579374 4.462125 4.014353 3.155760 12 C 6.920809 6.851860 3.015251 4.250947 3.759205 13 C 4.692685 6.159245 2.802033 2.418685 2.491592 14 C 3.362860 4.922672 2.999956 1.377258 1.906550 15 C 3.707453 3.696402 2.424566 2.486329 2.936600 16 C 3.586566 2.338637 3.597655 2.815973 3.167612 17 C 4.667564 1.342630 3.984484 4.147157 4.403179 18 C 5.569805 2.407962 3.561740 5.058786 5.355341 19 C 5.778167 3.577807 2.341858 4.865275 5.133173 20 C 5.111939 4.061937 1.349293 3.807131 4.068737 21 C 2.869276 4.855128 3.277913 2.400924 3.207471 22 C 1.742737 4.986095 4.692464 2.911885 3.868878 23 C 1.714572 5.960256 7.077940 4.521044 5.438406 24 C 2.543106 6.088487 6.665803 4.950242 5.914763 25 C 3.989849 7.082921 7.709413 6.406714 7.373448 26 C 4.706852 8.039517 9.054105 7.371153 8.328396 27 C 6.082186 9.095302 10.092236 8.705775 9.668537 28 C 6.767665 9.305423 9.966738 9.177993 10.145170 29 C 6.300028 8.503437 8.769202 8.432682 9.387067 30 C 4.983078 7.365028 7.559285 7.047691 8.001059 31 C 8.198792 10.553398 11.221014 10.606215 11.573135 32 H 7.358759 6.852236 5.421763 4.592353 3.649223 33 H 7.427744 7.332944 2.773306 4.943080 4.603911 34 H 3.023418 2.593552 4.470520 2.434210 2.782909 35 H 6.173095 2.682386 4.492055 6.022290 6.371192 36 H 3.736680 5.597057 3.080245 3.327546 4.058736 37 H 2.445744 6.554717 8.112047 5.291550 6.154078 38 H 4.434464 8.135455 9.402405 7.225497 8.154547 39 H 6.779395 9.903503 11.111407 9.496904 10.449336 40 H 7.123426 8.919293 8.899265 9.049385 9.983767 41 H 4.918914 6.876264 6.624711 6.601693 7.524262 42 H 5.280760 6.506954 2.277722 3.354060 3.525261 43 H 4.709206 6.988601 3.847059 2.605913 2.712849 6 7 8 9 10 6 N 0.000000 7 N 2.253092 0.000000 8 N 2.187324 1.354260 0.000000 9 N 8.194793 6.622710 6.152575 0.000000 10 N 15.695916 14.239574 13.681250 7.618575 0.000000 11 C 1.354813 1.321104 2.089864 7.819989 15.422816 12 C 1.322780 2.199680 1.340394 7.203321 14.612182 13 C 3.610520 2.433430 1.453329 4.904848 12.357275 14 C 4.485876 2.872056 2.440555 3.780666 11.383312 15 C 4.944032 3.744859 3.294529 3.593925 10.956857 16 C 5.580283 4.243628 4.224124 3.999179 11.078810 17 C 6.212218 5.228702 5.183951 4.747583 11.233103 18 C 6.505136 5.909675 5.563671 4.977644 11.033757 19 C 5.740243 5.396426 4.784518 4.952945 11.283266 20 C 4.797571 4.283919 3.554001 4.487889 11.408021 21 C 5.790548 4.336420 3.766071 2.408223 9.953718 22 C 7.094146 5.395362 5.049710 1.301715 8.877802 23 C 9.200252 7.254605 7.184293 2.306842 7.768892 24 C 9.311045 7.567449 7.258427 1.376947 6.866213 25 C 10.639718 8.981136 8.587099 2.459173 5.390365 26 C 11.815461 10.038110 9.743938 3.737314 4.831408 27 C 13.050643 11.340877 10.980955 4.876800 3.508554 28 C 13.227874 11.692339 11.193330 5.074360 2.595332 29 C 12.197491 10.807805 10.210103 4.228719 3.510995 30 C 10.870407 9.434440 8.870625 2.844973 4.833664 31 C 14.587111 13.098655 12.563700 6.476325 1.159846 32 H 2.150295 2.099935 3.130357 8.571767 16.176183 33 H 2.150162 3.227524 2.128564 7.352310 14.535712 34 H 5.860721 4.202947 4.462773 4.128962 11.216012 35 H 7.552633 6.992639 6.643818 5.372483 10.702628 36 H 6.041197 4.883098 4.041679 2.565945 9.719983 37 H 10.059075 8.031593 8.076511 3.349662 7.732442 38 H 11.855760 9.949471 9.786189 4.091710 5.632323 39 H 13.958778 12.176494 11.878807 5.839290 3.489917 40 H 12.515728 11.284004 10.589692 4.861284 3.494385 41 H 10.096415 8.812125 8.152767 2.477664 5.650285 42 H 3.931887 3.306778 2.067906 4.957205 12.149029 43 H 4.153885 2.798191 2.085243 5.113132 12.448493 11 12 13 14 15 11 C 0.000000 12 C 2.091381 0.000000 13 C 3.481185 2.536856 0.000000 14 C 4.059115 3.618944 1.517505 0.000000 15 C 4.674062 4.139023 2.687362 1.565585 0.000000 16 C 5.076150 5.068152 3.899827 2.593478 1.482702 17 C 5.840316 5.795749 5.003293 3.831390 2.454304 18 C 6.428523 5.951541 5.319101 4.372594 2.814906 19 C 5.885854 5.026878 4.516163 3.884954 2.426109 20 C 4.910036 3.937841 3.185435 2.685388 1.471984 21 C 5.485365 4.802929 2.597152 1.471283 1.582131 22 C 6.616450 6.184670 3.883052 2.622343 2.680646 23 C 8.509206 8.413101 6.086334 4.795697 4.887290 24 C 8.802815 8.388338 6.040416 4.837227 4.724830 25 C 10.203377 9.660208 7.320759 6.191516 5.956776 26 C 11.288383 10.875479 8.486744 7.335227 7.194311 27 C 12.580916 12.069073 9.694187 8.586164 8.364143 28 C 12.891725 12.180769 9.885201 8.853491 8.489303 29 C 11.962552 11.116602 8.911298 7.940053 7.477847 30 C 10.597988 9.813264 7.584996 6.570918 6.146450 31 C 14.288554 13.517635 11.245316 10.248424 9.845622 32 H 1.080103 3.135421 4.463300 4.874880 5.442469 33 H 3.149406 1.079471 2.875147 4.068480 4.447390 34 H 5.120610 5.463005 4.161540 2.761643 2.221198 35 H 7.496307 7.004718 6.347412 5.362584 3.800612 36 H 5.958817 4.902051 2.754632 2.180356 2.212199 37 H 9.281151 9.335750 7.029731 5.736547 5.863365 38 H 11.218154 10.985849 8.575611 7.389618 7.387116 39 H 13.431681 13.003483 10.600502 9.477942 9.311814 40 H 12.389126 11.398643 9.303203 8.419964 7.860981 41 H 9.923758 9.009912 6.888271 5.949179 5.420381 42 H 4.143684 2.664455 1.086597 2.175420 2.896988 43 H 3.906491 3.170752 1.092885 2.121397 3.555502 16 17 18 19 20 16 C 0.000000 17 C 1.345592 0.000000 18 C 2.414189 1.452059 0.000000 19 C 2.763126 2.374013 1.347468 0.000000 20 C 2.440161 2.731730 2.355150 1.333912 0.000000 21 C 2.639326 3.720537 4.032642 3.615058 2.644083 22 C 3.100317 4.116070 4.609066 4.550362 3.861172 23 C 4.746106 5.565590 6.270874 6.584348 6.125822 24 C 4.824627 5.517850 5.910656 6.105110 5.734478 25 C 6.066337 6.573058 6.769002 6.990177 6.781959 26 C 7.177629 7.684021 7.990800 8.309133 8.107403 27 C 8.369973 8.764743 8.934765 9.256455 9.156219 28 C 8.608073 8.886223 8.827039 9.070061 9.074983 29 C 7.715925 7.955037 7.746483 7.886302 7.920257 30 C 6.405818 6.749347 6.641674 6.757087 6.687387 31 C 9.966538 10.169017 10.024071 10.271500 10.349430 32 H 5.605586 6.300178 7.017288 6.625896 5.752439 33 H 5.546984 6.182673 6.092378 4.995577 3.957880 34 H 1.081993 2.111519 3.400508 3.844794 3.426991 35 H 3.306491 2.190801 1.087992 2.159434 3.328914 36 H 3.479083 4.372468 4.344292 3.670977 2.712829 37 H 5.573014 6.337545 7.130975 7.550348 7.134948 38 H 7.270820 7.867654 8.357817 8.728724 8.447012 39 H 9.251891 9.656220 9.898079 10.270568 10.162651 40 H 8.179964 8.318175 7.923071 7.987274 8.113555 41 H 5.818601 6.125101 5.862663 5.851970 5.800380 42 H 4.302753 5.246123 5.264118 4.255536 2.954214 43 H 4.687399 5.889953 6.297432 5.544206 4.217046 21 22 23 24 25 21 C 0.000000 22 C 1.476998 0.000000 23 C 3.889141 2.423856 0.000000 24 C 3.612014 2.217394 1.367327 0.000000 25 C 4.863545 3.588819 2.540082 1.475992 0.000000 26 C 6.093742 4.721994 3.029746 2.508788 1.400508 27 C 7.278943 5.974497 4.411315 3.780116 2.422132 28 C 7.449764 6.309545 5.210827 4.270895 2.795035 29 C 6.489500 5.520954 4.951225 3.765369 2.422022 30 C 5.129885 4.135909 3.768677 2.485969 1.399776 31 C 8.827867 7.727646 6.622318 5.706368 4.230521 32 H 6.310526 7.329683 9.051703 9.466579 10.896609 33 H 5.020846 6.470780 8.804004 8.617664 9.794285 34 H 2.972521 3.097202 4.334213 4.716742 6.050956 35 H 4.847573 5.224886 6.632650 6.181275 6.845294 36 H 1.085011 2.127060 4.477587 3.906574 4.941973 37 H 4.931669 3.482698 1.079945 2.211039 2.944173 38 H 6.289474 4.841867 2.738485 2.738378 2.162352 39 H 8.220386 6.866331 5.072796 4.653926 3.404728 40 H 6.949696 6.156300 5.890462 4.632681 3.404635 41 H 4.479474 3.741531 4.034317 2.677730 2.146841 42 H 2.756705 4.152708 6.488161 6.213302 7.361229 43 H 3.069856 4.102840 6.083703 6.129127 7.409079 26 27 28 29 30 26 C 0.000000 27 C 1.385620 0.000000 28 C 2.408127 1.399557 0.000000 29 C 2.787722 2.425112 1.398990 0.000000 30 C 2.412580 2.787768 2.408160 1.386201 0.000000 31 C 3.720289 2.454016 1.435487 2.454541 3.721091 32 H 11.923137 13.242542 13.622956 12.744344 11.369539 33 H 11.063896 12.188700 12.184724 11.050907 9.803093 34 H 7.018100 8.283434 8.694807 7.945686 6.616880 35 H 8.020062 8.841910 8.641971 7.571907 6.599963 36 H 6.247593 7.315279 7.313116 6.239942 4.952768 37 H 2.924159 4.254913 5.284986 5.305266 4.305166 38 H 1.084207 2.131248 3.384594 3.871771 3.401279 39 H 2.147006 1.083844 2.156791 3.406855 3.871596 40 H 3.871646 3.406983 2.156270 1.083931 2.147671 41 H 3.391812 3.871028 3.392682 2.145146 1.083297 42 H 8.606086 9.724379 9.764899 8.693330 7.427869 43 H 8.480565 9.701450 9.975950 9.089354 7.776874 31 32 33 34 35 31 C 0.000000 32 H 15.033147 0.000000 33 H 13.473470 4.164865 0.000000 34 H 10.084498 5.514895 6.087646 0.000000 35 H 9.749647 8.055570 7.091194 4.192792 0.000000 36 H 8.630434 6.881551 4.887302 3.981654 5.089246 37 H 6.625182 9.744759 9.780940 5.033924 7.433069 38 H 4.583242 11.782587 11.268761 6.950741 8.458834 39 H 2.675058 14.055668 13.160052 9.084815 9.792646 40 H 2.676043 13.213358 11.238289 8.531570 7.673016 41 H 4.596927 10.740472 8.932559 6.181940 5.853457 42 H 11.071392 5.192713 2.570657 4.778476 6.237432 43 H 11.336482 4.814568 3.521305 4.764495 7.306193 36 37 38 39 40 36 H 0.000000 37 H 5.550090 0.000000 38 H 6.588551 2.280308 0.000000 39 H 8.306163 4.708666 2.454426 0.000000 40 H 6.568621 6.322898 4.955666 4.301779 0.000000 41 H 4.170820 4.776129 4.295073 4.954860 2.476448 42 H 2.492462 7.495462 8.823688 10.681363 8.968098 43 H 3.206253 6.964218 8.491958 10.555283 9.541402 41 42 43 41 H 0.000000 42 H 6.630500 0.000000 43 H 7.174707 1.776623 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241662 0.0641942 0.0618600 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2852521986 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2511481459 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.004524 0.000537 0.000023 Rot= 1.000000 -0.000029 0.000100 -0.000049 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= 36834048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1984. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2434 2276. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1984. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3253 3143. Error on total polarization charges = 0.00800 SCF Done: E(RwB97XD) = -1754.31002981 A.U. after 11 cycles NFock= 11 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 0.000438892 -0.000069260 0.000172350 2 9 0.000308681 0.000136566 0.000064679 3 9 0.000512500 0.000005805 -0.000104075 4 8 0.000059690 0.000249876 0.000282071 5 1 0.000029669 -0.000002154 -0.000450602 6 7 -0.000183796 -0.000128932 0.000700584 7 7 -0.000242840 0.000034437 -0.000156083 8 7 0.000023291 0.000115482 0.000565256 9 7 0.000122537 -0.000240650 -0.000163673 10 7 0.000074095 -0.000021076 -0.000203196 11 6 0.000152274 -0.000132913 -0.000299149 12 6 0.000137458 0.000128855 -0.000509551 13 6 0.000054967 -0.000055734 -0.000235264 14 6 -0.000091952 -0.000189484 0.000146799 15 6 -0.000301472 0.000390623 -0.000288231 16 6 0.000406953 -0.000262890 0.000069949 17 6 -0.000565661 0.000241882 -0.000099950 18 6 0.000194623 -0.000688255 0.000048828 19 6 0.000149035 0.000539689 -0.000120067 20 6 -0.000581809 -0.000377227 0.000214776 21 6 0.000125647 -0.000116771 0.000053326 22 6 -0.000310428 0.000230130 0.000017989 23 6 -0.000289949 0.000139546 -0.000155416 24 6 0.000093471 -0.000041524 0.000139643 25 6 0.000034415 -0.000155735 0.000029410 26 6 -0.000014085 0.000210092 0.000087272 27 6 0.000109797 -0.000011934 -0.000274787 28 6 0.000002218 0.000208343 0.000122295 29 6 -0.000003823 -0.000341833 -0.000185084 30 6 -0.000030152 0.000152571 0.000074951 31 6 -0.000120186 -0.000047237 0.000259638 32 1 -0.000013802 -0.000041606 -0.000070134 33 1 -0.000031767 0.000133641 -0.000001186 34 1 -0.000080607 -0.000024440 0.000067052 35 1 -0.000105792 0.000066056 -0.000028274 36 1 0.000022627 0.000052331 0.000048568 37 1 -0.000104596 -0.000001906 0.000086225 38 1 0.000007622 -0.000110319 -0.000043710 39 1 -0.000035223 -0.000011797 0.000091558 40 1 -0.000006797 0.000084384 0.000056367 41 1 0.000037327 -0.000017136 -0.000054504 42 1 -0.000013274 0.000081130 -0.000000874 43 1 0.000030223 -0.000110624 0.000044223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000700584 RMS 0.000214186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000502651 RMS 0.000113749 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= -2.15D-05 DEPred=-2.16D-05 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 4.63D-02 DXNew= 3.1132D-01 1.3903D-01 Trust test= 9.95D-01 RLast= 4.63D-02 DXMaxT set to 1.85D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00481 0.00977 0.01089 0.01092 0.01138 Eigenvalues --- 0.01446 0.01568 0.01608 0.01612 0.01636 Eigenvalues --- 0.01654 0.01787 0.01830 0.01850 0.01988 Eigenvalues --- 0.02084 0.02099 0.02105 0.02153 0.02158 Eigenvalues --- 0.02169 0.02187 0.02188 0.02213 0.02214 Eigenvalues --- 0.02217 0.02252 0.02383 0.02407 0.02480 Eigenvalues --- 0.02497 0.02541 0.02574 0.02600 0.02693 Eigenvalues --- 0.02828 0.03584 0.04556 0.04969 0.05502 Eigenvalues --- 0.06495 0.09171 0.09217 0.10897 0.12350 Eigenvalues --- 0.12938 0.15768 0.15986 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16034 0.16106 Eigenvalues --- 0.16204 0.17481 0.17838 0.20286 0.20775 Eigenvalues --- 0.22009 0.22476 0.23011 0.23113 0.23408 Eigenvalues --- 0.23716 0.24091 0.24347 0.24490 0.24558 Eigenvalues --- 0.24907 0.24998 0.25000 0.25000 0.25094 Eigenvalues --- 0.26980 0.29821 0.30498 0.30558 0.30856 Eigenvalues --- 0.31961 0.33342 0.33454 0.34402 0.34934 Eigenvalues --- 0.35001 0.35110 0.35138 0.35304 0.35363 Eigenvalues --- 0.35381 0.35426 0.35503 0.35553 0.35698 Eigenvalues --- 0.35886 0.35923 0.36094 0.36607 0.40178 Eigenvalues --- 0.41074 0.41933 0.42545 0.45782 0.45993 Eigenvalues --- 0.46764 0.47931 0.48127 0.48468 0.49013 Eigenvalues --- 0.49752 0.51107 0.52101 0.52885 0.54306 Eigenvalues --- 0.55245 0.56368 0.57876 0.58955 0.60293 Eigenvalues --- 0.61911 0.64881 1.28410 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-3.66224598D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.16828 0.65929 -0.18681 -0.58420 -0.05656 Iteration 1 RMS(Cart)= 0.00902608 RMS(Int)= 0.00001564 Iteration 2 RMS(Cart)= 0.00003205 RMS(Int)= 0.00000620 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29330 -0.00002 -0.00031 -0.00009 -0.00040 3.29290 R2 3.24007 0.00009 -0.00055 0.00058 0.00003 3.24010 R3 2.53720 -0.00034 0.00178 -0.00130 0.00048 2.53768 R4 2.54979 0.00050 -0.00142 0.00148 0.00007 2.54986 R5 1.84676 0.00044 -0.00122 0.00163 0.00041 1.84716 R6 2.60264 -0.00024 -0.00081 -0.00014 -0.00094 2.60170 R7 2.56023 -0.00014 0.00043 -0.00062 -0.00019 2.56003 R8 2.49969 -0.00031 0.00105 -0.00094 0.00012 2.49981 R9 2.55918 0.00033 -0.00146 0.00132 -0.00015 2.55903 R10 2.49652 0.00001 0.00009 0.00004 0.00013 2.49665 R11 2.53298 0.00020 -0.00095 0.00081 -0.00014 2.53284 R12 2.74639 -0.00024 0.00091 -0.00116 -0.00025 2.74615 R13 2.45988 -0.00023 0.00065 -0.00065 -0.00000 2.45988 R14 2.60205 0.00001 -0.00020 -0.00014 -0.00035 2.60171 R15 2.19179 -0.00021 0.00021 -0.00029 -0.00008 2.19171 R16 2.04110 0.00008 -0.00035 0.00048 0.00013 2.04123 R17 2.03991 0.00010 -0.00026 0.00043 0.00016 2.04007 R18 2.86767 -0.00010 -0.00025 -0.00014 -0.00039 2.86728 R19 2.05337 0.00007 -0.00013 0.00015 0.00002 2.05339 R20 2.06525 0.00011 -0.00042 0.00072 0.00030 2.06556 R21 2.95853 -0.00014 0.00332 -0.00064 0.00269 2.96121 R22 2.78032 0.00009 -0.00134 0.00045 -0.00090 2.77942 R23 2.80190 -0.00017 -0.00185 0.00035 -0.00151 2.80040 R24 2.78165 -0.00020 -0.00297 0.00127 -0.00169 2.77995 R25 2.98979 0.00017 0.00218 0.00021 0.00239 2.99219 R26 2.54280 0.00018 -0.00010 0.00032 0.00021 2.54301 R27 2.04467 0.00004 -0.00027 0.00031 0.00004 2.04471 R28 2.74399 -0.00023 -0.00165 -0.00022 -0.00187 2.74212 R29 2.54635 0.00017 0.00261 -0.00083 0.00179 2.54813 R30 2.05601 0.00011 -0.00016 0.00042 0.00026 2.05627 R31 2.52073 0.00005 0.00286 -0.00107 0.00179 2.52252 R32 2.79112 0.00005 -0.00007 0.00004 -0.00003 2.79109 R33 2.05037 0.00007 -0.00031 0.00045 0.00014 2.05051 R34 2.58387 -0.00006 0.00020 -0.00015 0.00005 2.58393 R35 2.04080 0.00009 -0.00034 0.00047 0.00013 2.04093 R36 2.78922 -0.00007 0.00032 -0.00032 -0.00000 2.78922 R37 2.64658 -0.00009 0.00029 -0.00043 -0.00014 2.64644 R38 2.64519 0.00002 -0.00025 -0.00007 -0.00032 2.64487 R39 2.61844 -0.00009 0.00029 -0.00018 0.00011 2.61855 R40 2.04885 0.00011 -0.00044 0.00062 0.00018 2.04904 R41 2.64478 0.00001 -0.00007 -0.00011 -0.00018 2.64460 R42 2.04817 0.00009 -0.00035 0.00045 0.00010 2.04827 R43 2.64371 -0.00002 -0.00001 -0.00015 -0.00016 2.64355 R44 2.71268 0.00004 0.00001 0.00026 0.00027 2.71294 R45 2.61954 -0.00008 0.00035 -0.00014 0.00021 2.61975 R46 2.04833 0.00009 -0.00040 0.00047 0.00007 2.04840 R47 2.04714 0.00004 -0.00015 0.00028 0.00013 2.04727 A1 1.55376 0.00005 -0.00015 -0.00001 -0.00017 1.55359 A2 1.86596 -0.00014 -0.00067 0.00034 -0.00033 1.86563 A3 1.79263 0.00043 -0.00235 0.00260 0.00025 1.79289 A4 1.79289 0.00008 -0.00136 0.00141 0.00004 1.79294 A5 1.90998 -0.00010 0.00104 -0.00088 0.00016 1.91014 A6 2.09651 -0.00002 0.00077 -0.00052 0.00025 2.09676 A7 2.27648 0.00012 -0.00184 0.00140 -0.00044 2.27604 A8 1.94981 0.00013 -0.00057 0.00061 0.00004 1.94985 A9 2.00182 -0.00023 0.00195 -0.00215 -0.00020 2.00161 A10 2.15806 0.00010 -0.00080 0.00079 -0.00001 2.15805 A11 2.12331 0.00013 -0.00115 0.00137 0.00021 2.12352 A12 1.92742 -0.00016 0.00072 -0.00097 -0.00025 1.92717 A13 2.21198 0.00006 -0.00020 0.00010 -0.00010 2.21188 A14 2.14378 0.00010 -0.00052 0.00086 0.00035 2.14413 A15 1.92777 -0.00025 0.00093 -0.00208 -0.00115 1.92661 A16 1.88742 0.00007 -0.00084 0.00098 0.00014 1.88756 A17 1.90489 0.00009 0.00099 -0.00078 0.00021 1.90510 A18 1.95920 0.00003 -0.00109 0.00089 -0.00020 1.95901 A19 1.87803 0.00006 0.00067 -0.00005 0.00062 1.87865 A20 1.90600 -0.00000 -0.00060 0.00100 0.00040 1.90640 A21 1.97668 -0.00002 0.00229 -0.00226 0.00002 1.97670 A22 2.01005 0.00004 0.00022 -0.00082 -0.00060 2.00945 A23 2.00446 0.00010 -0.00011 0.00161 0.00150 2.00596 A24 2.11696 -0.00011 -0.00427 0.00247 -0.00180 2.11516 A25 2.10608 -0.00004 0.00036 0.00027 0.00063 2.10670 A26 2.03455 -0.00002 0.00010 -0.00126 -0.00115 2.03340 A27 2.16845 -0.00016 -0.00096 0.00083 -0.00013 2.16832 A28 1.94345 0.00016 0.00114 0.00041 0.00154 1.94498 A29 2.07449 -0.00003 0.00013 -0.00046 -0.00033 2.07416 A30 2.09252 -0.00008 -0.00023 0.00005 -0.00018 2.09234 A31 2.10004 -0.00015 -0.00113 0.00000 -0.00116 2.09888 A32 2.08018 0.00013 0.00057 0.00036 0.00094 2.08112 A33 2.10285 0.00002 0.00058 -0.00038 0.00021 2.10306 A34 2.11023 0.00006 -0.00142 0.00075 -0.00066 2.10957 A35 2.07600 -0.00002 -0.00035 -0.00010 -0.00045 2.07556 A36 2.08125 -0.00004 0.00179 -0.00074 0.00103 2.08228 A37 2.02355 0.00030 0.00324 0.00044 0.00367 2.02722 A38 2.06813 -0.00015 -0.00106 -0.00025 -0.00131 2.06681 A39 2.17418 -0.00013 -0.00153 -0.00007 -0.00161 2.17257 A40 2.14472 -0.00041 -0.00617 0.00078 -0.00539 2.13933 A41 2.06701 -0.00026 -0.00198 0.00083 -0.00116 2.06585 A42 2.12174 0.00009 -0.00178 -0.00015 -0.00194 2.11980 A43 2.08748 0.00017 0.00426 -0.00069 0.00355 2.09103 A44 2.19227 0.00011 0.00043 0.00011 0.00055 2.19282 A45 2.02892 -0.00003 -0.00063 0.00082 0.00018 2.02910 A46 2.13551 0.00011 -0.00117 0.00002 -0.00115 2.13436 A47 1.93204 -0.00003 -0.00171 0.00042 -0.00130 1.93074 A48 1.94300 -0.00006 0.00115 -0.00072 0.00042 1.94342 A49 1.99218 -0.00007 0.00037 -0.00021 0.00015 1.99233 A50 2.19627 0.00011 -0.00024 0.00045 0.00020 2.19648 A51 2.09467 -0.00004 -0.00015 -0.00023 -0.00038 2.09429 A52 1.93224 -0.00008 0.00022 -0.00012 0.00011 1.93234 A53 2.10189 0.00013 -0.00118 0.00100 -0.00018 2.10170 A54 2.24898 -0.00004 0.00098 -0.00088 0.00011 2.24909 A55 1.99678 -0.00002 0.00010 -0.00028 -0.00017 1.99660 A56 2.07761 -0.00001 0.00013 -0.00013 -0.00001 2.07760 A57 2.20876 0.00003 -0.00024 0.00041 0.00017 2.20893 A58 2.11884 0.00004 -0.00023 0.00040 0.00017 2.11901 A59 2.08772 -0.00004 0.00010 -0.00019 -0.00010 2.08762 A60 2.07662 -0.00000 0.00013 -0.00020 -0.00007 2.07655 A61 2.10777 0.00001 -0.00013 0.00017 0.00004 2.10782 A62 2.10217 -0.00004 0.00042 -0.00055 -0.00012 2.10204 A63 2.07318 0.00003 -0.00029 0.00037 0.00008 2.07326 A64 2.08878 0.00006 -0.00040 0.00053 0.00013 2.08891 A65 2.09947 0.00002 -0.00031 0.00043 0.00012 2.09959 A66 2.09492 -0.00008 0.00071 -0.00096 -0.00025 2.09467 A67 2.09654 -0.00012 0.00084 -0.00111 -0.00027 2.09627 A68 2.09260 0.00001 -0.00028 0.00034 0.00006 2.09266 A69 2.09403 0.00011 -0.00056 0.00077 0.00021 2.09424 A70 2.08882 0.00010 -0.00076 0.00095 0.00020 2.08901 A71 2.09478 -0.00010 0.00092 -0.00112 -0.00020 2.09459 A72 2.09959 -0.00001 -0.00016 0.00016 0.00000 2.09959 A73 2.10781 -0.00005 0.00031 -0.00034 -0.00003 2.10777 A74 2.07910 -0.00002 0.00051 -0.00059 -0.00007 2.07902 A75 2.09628 0.00008 -0.00082 0.00093 0.00010 2.09638 A76 3.13960 0.00015 -0.00010 0.00528 0.00518 3.14478 A77 3.14165 0.00000 0.00006 0.00000 0.00006 3.14171 D1 0.00383 0.00022 0.00321 0.00133 0.00455 0.00838 D2 3.13322 0.00015 0.00083 0.00175 0.00257 3.13579 D3 -0.00484 -0.00022 -0.00293 -0.00163 -0.00456 -0.00939 D4 3.12446 -0.00008 -0.00110 -0.00092 -0.00202 3.12244 D5 -0.84997 0.00002 -0.00342 0.00027 -0.00315 -0.85312 D6 1.69382 -0.00016 -0.00755 0.00027 -0.00727 1.68654 D7 2.91686 -0.00002 -0.00706 0.00071 -0.00636 2.91051 D8 -0.00903 0.00008 0.00020 0.00132 0.00152 -0.00751 D9 3.13422 -0.00001 -0.00077 0.00053 -0.00024 3.13398 D10 0.00711 -0.00001 0.00104 -0.00132 -0.00029 0.00683 D11 -3.13267 0.00002 -0.00206 0.00276 0.00070 -3.13197 D12 -0.00215 0.00009 0.00189 -0.00013 0.00176 -0.00039 D13 3.11937 0.00007 0.00062 0.00019 0.00081 3.12018 D14 0.00706 -0.00011 -0.00129 -0.00077 -0.00206 0.00501 D15 -3.13615 -0.00002 -0.00035 0.00001 -0.00034 -3.13648 D16 -0.00335 -0.00005 -0.00192 0.00097 -0.00095 -0.00430 D17 3.13652 -0.00008 0.00103 -0.00292 -0.00189 3.13463 D18 -3.12213 -0.00003 -0.00053 0.00064 0.00011 -3.12202 D19 0.01774 -0.00006 0.00243 -0.00325 -0.00082 0.01691 D20 -0.83417 -0.00002 0.00517 -0.00070 0.00447 -0.82971 D21 -2.98438 0.00004 0.00648 -0.00113 0.00535 -2.97903 D22 1.22718 -0.00004 0.00712 -0.00246 0.00466 1.23184 D23 2.28255 -0.00005 0.00365 -0.00034 0.00330 2.28585 D24 0.13234 0.00002 0.00496 -0.00078 0.00418 0.13652 D25 -1.93929 -0.00007 0.00560 -0.00210 0.00350 -1.93579 D26 -0.00168 -0.00016 -0.00254 -0.00064 -0.00318 -0.00486 D27 -3.13185 -0.00009 -0.00030 -0.00103 -0.00134 -3.13319 D28 -0.00221 -0.00002 0.00020 -0.00067 -0.00048 -0.00269 D29 -3.13539 0.00002 0.00156 -0.00044 0.00113 -3.13426 D30 1.16687 -0.00005 -0.00043 -0.00014 -0.00057 1.16630 D31 -1.33606 0.00008 0.00207 0.00125 0.00332 -1.33274 D32 -2.64026 0.00005 0.00333 -0.00016 0.00317 -2.63709 D33 -3.00841 -0.00011 -0.00158 0.00026 -0.00132 -3.00973 D34 0.77185 0.00002 0.00091 0.00166 0.00257 0.77442 D35 -0.53235 -0.00001 0.00217 0.00024 0.00241 -0.52994 D36 -0.91086 -0.00005 -0.00254 0.00200 -0.00054 -0.91140 D37 2.86940 0.00008 -0.00005 0.00340 0.00335 2.87275 D38 1.56519 0.00004 0.00121 0.00198 0.00320 1.56839 D39 -0.03380 0.00014 0.00027 0.00208 0.00234 -0.03146 D40 -2.58889 0.00011 -0.00067 0.00204 0.00137 -2.58751 D41 2.45785 -0.00001 -0.00162 0.00020 -0.00142 2.45643 D42 -0.09723 -0.00004 -0.00256 0.00016 -0.00239 -0.09962 D43 0.07654 0.00001 -0.00143 0.00133 -0.00010 0.07645 D44 2.66690 0.00004 0.00090 0.00159 0.00249 2.66939 D45 -2.38968 -0.00005 -0.00610 0.00273 -0.00337 -2.39304 D46 0.20068 -0.00002 -0.00376 0.00298 -0.00078 0.19990 D47 -2.92496 0.00008 0.00316 0.00109 0.00425 -2.92071 D48 0.23324 0.00009 0.00226 0.00234 0.00460 0.23785 D49 -0.29687 0.00001 0.00333 0.00135 0.00468 -0.29219 D50 2.86133 0.00002 0.00243 0.00260 0.00503 2.86636 D51 2.24664 0.00006 0.00484 0.00139 0.00624 2.25288 D52 -0.87834 0.00007 0.00394 0.00265 0.00658 -0.87176 D53 0.10240 -0.00002 -0.00532 -0.00204 -0.00736 0.09504 D54 3.11952 0.00000 -0.00131 -0.00209 -0.00339 3.11613 D55 -2.47885 0.00000 -0.00595 -0.00158 -0.00754 -2.48638 D56 0.53827 0.00002 -0.00194 -0.00163 -0.00357 0.53471 D57 1.26779 -0.00008 -0.00763 -0.00143 -0.00905 1.25873 D58 -1.99828 -0.00006 -0.00362 -0.00148 -0.00509 -2.00336 D59 -0.21148 -0.00005 -0.00189 -0.00120 -0.00309 -0.21457 D60 -2.55709 -0.00004 -0.00027 -0.00056 -0.00084 -2.55793 D61 2.28049 0.00009 0.00023 -0.00106 -0.00082 2.27967 D62 -0.06512 0.00011 0.00185 -0.00042 0.00142 -0.06369 D63 3.13520 0.00001 0.00062 -0.00056 0.00003 3.13523 D64 -0.19788 0.00004 0.00065 -0.00113 -0.00049 -0.19838 D65 -0.02322 -0.00000 0.00152 -0.00182 -0.00031 -0.02353 D66 2.92688 0.00003 0.00156 -0.00239 -0.00084 2.92604 D67 -2.82856 0.00006 -0.00462 0.00072 -0.00392 -2.83248 D68 0.50277 -0.00003 -0.00789 0.00006 -0.00785 0.49492 D69 0.50074 0.00002 -0.00453 0.00118 -0.00338 0.49736 D70 -2.45111 -0.00007 -0.00780 0.00052 -0.00730 -2.45842 D71 -0.26315 -0.00004 0.00558 -0.00145 0.00411 -0.25903 D72 2.67576 0.00005 0.00919 -0.00076 0.00839 2.68415 D73 2.74593 0.00003 0.00212 0.00171 0.00383 2.74976 D74 -0.26718 0.00003 -0.00204 0.00170 -0.00034 -0.26751 D75 -0.08693 0.00010 0.00809 0.00061 0.00871 -0.07823 D76 3.04180 0.00002 0.00558 0.00105 0.00663 3.04843 D77 1.24191 0.00007 0.00907 0.00017 0.00924 1.25114 D78 -1.91255 -0.00001 0.00656 0.00060 0.00716 -1.90539 D79 -2.69999 0.00007 0.00632 -0.00002 0.00629 -2.69370 D80 0.42874 -0.00001 0.00381 0.00041 0.00421 0.43295 D81 0.00506 0.00019 0.00222 0.00167 0.00389 0.00895 D82 3.13750 0.00014 0.00073 0.00140 0.00214 3.13964 D83 -3.12291 0.00003 0.00022 0.00086 0.00108 -3.12183 D84 0.00952 -0.00002 -0.00127 0.00060 -0.00067 0.00885 D85 -2.95670 -0.00003 0.00039 -0.00027 0.00012 -2.95658 D86 0.18510 -0.00002 0.00010 0.00024 0.00034 0.18543 D87 0.19443 0.00002 0.00194 0.00000 0.00194 0.19637 D88 -2.94695 0.00003 0.00165 0.00051 0.00216 -2.94480 D89 -3.13283 0.00001 -0.00036 0.00058 0.00022 -3.13261 D90 0.02090 0.00001 -0.00057 0.00088 0.00031 0.02121 D91 0.00856 -0.00000 -0.00007 0.00008 0.00001 0.00856 D92 -3.12090 0.00000 -0.00028 0.00037 0.00010 -3.12080 D93 3.13480 -0.00001 0.00034 -0.00061 -0.00028 3.13452 D94 -0.00554 -0.00002 0.00066 -0.00097 -0.00030 -0.00584 D95 -0.00659 -0.00000 0.00005 -0.00012 -0.00007 -0.00666 D96 3.13626 -0.00001 0.00038 -0.00047 -0.00009 3.13617 D97 -0.00475 0.00000 -0.00004 0.00009 0.00005 -0.00469 D98 -3.14015 0.00000 0.00002 0.00002 0.00004 -3.14011 D99 3.12491 0.00000 0.00017 -0.00021 -0.00004 3.12487 D100 -0.01050 -0.00000 0.00023 -0.00027 -0.00005 -0.01055 D101 -0.00112 -0.00000 0.00017 -0.00022 -0.00005 -0.00117 D102 -3.13924 -0.00001 0.00025 -0.00030 -0.00005 -3.13929 D103 3.13430 -0.00000 0.00011 -0.00015 -0.00004 3.13426 D104 -0.00382 -0.00000 0.00019 -0.00023 -0.00004 -0.00386 D105 0.00306 0.00000 -0.00019 0.00018 -0.00001 0.00304 D106 -3.14022 0.00000 -0.00011 0.00015 0.00004 -3.14018 D107 3.14117 0.00000 -0.00027 0.00026 -0.00001 3.14116 D108 -0.00211 0.00000 -0.00018 0.00023 0.00004 -0.00206 D109 0.00086 0.00000 0.00008 -0.00001 0.00007 0.00093 D110 3.14118 0.00001 -0.00025 0.00035 0.00010 3.14128 D111 -3.13905 0.00000 -0.00000 0.00002 0.00002 -3.13903 D112 0.00127 0.00001 -0.00033 0.00038 0.00005 0.00132 Item Value Threshold Converged? Maximum Force 0.000503 0.000002 NO RMS Force 0.000114 0.000001 NO Maximum Displacement 0.044509 0.000006 NO RMS Displacement 0.009027 0.000004 NO Predicted change in Energy=-1.547295D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.686273 5.261349 7.287301 2 9 0 -1.114393 8.022861 3.913531 3 9 0 3.890519 9.707866 3.960308 4 8 0 3.118755 5.640096 4.845713 5 1 0 3.300213 5.418834 3.911061 6 7 0 5.275917 7.441187 0.933855 7 7 0 4.389841 6.031054 2.451098 8 7 0 4.979612 7.080879 3.070653 9 7 0 2.054259 7.511803 8.465040 10 7 0 -0.493355 9.398398 15.391834 11 6 0 4.591941 6.296480 1.172738 12 6 0 5.496882 7.908131 2.151659 13 6 0 4.953476 7.181232 4.520147 14 6 0 3.550606 6.932553 5.041981 15 6 0 2.437541 8.030078 4.932274 16 6 0 1.074456 7.558011 4.592869 17 6 0 0.122782 8.437797 4.230646 18 6 0 0.361772 9.857480 4.412265 19 6 0 1.649256 10.254839 4.360218 20 6 0 2.669681 9.398406 4.444535 21 6 0 3.093278 7.555820 6.293243 22 6 0 2.313310 6.885798 7.353524 23 6 0 1.034145 5.480685 8.857790 24 6 0 1.329032 6.728026 9.334074 25 6 0 0.937931 7.284071 10.644190 26 6 0 0.396418 6.472829 11.649109 27 6 0 0.023961 7.010795 12.870572 28 6 0 0.195471 8.379562 13.106283 29 6 0 0.741744 9.199582 12.113262 30 6 0 1.108617 8.650526 10.894327 31 6 0 -0.186200 8.941282 14.371125 32 1 0 4.232408 5.640412 0.393583 33 1 0 6.012737 8.820749 2.409469 34 1 0 0.850306 6.501306 4.655191 35 1 0 -0.462606 10.482399 4.749760 36 1 0 3.729383 8.333811 6.702517 37 1 0 0.469793 4.690618 9.330796 38 1 0 0.271728 5.407877 11.487731 39 1 0 -0.393127 6.375593 13.643483 40 1 0 0.875107 10.259335 12.297989 41 1 0 1.532043 9.279306 10.120355 42 1 0 5.327830 8.162666 4.798284 43 1 0 5.605657 6.413615 4.944612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.181892 0.000000 3 F 5.974873 5.281153 0.000000 4 O 2.856012 4.946319 4.233948 0.000000 5 H 3.745478 5.125398 4.329743 0.977476 0.000000 6 N 7.616005 7.074806 4.026982 4.816629 4.105736 7 N 5.593800 6.033456 4.005744 2.739104 1.921873 8 N 5.651274 6.223718 2.979709 2.947793 2.507800 9 N 2.566520 5.569360 5.337336 4.211409 5.164460 10 N 9.356783 11.577099 12.247200 11.764048 12.729345 11 C 6.848524 6.561599 4.460952 4.011466 3.152338 12 C 6.921056 6.842975 3.015072 4.249400 3.757319 13 C 4.692304 6.155920 2.797709 2.418119 2.492049 14 C 3.363053 4.921827 2.997986 1.376758 1.906049 15 C 3.711660 3.695148 2.422981 2.486676 2.933542 16 C 3.592902 2.338513 3.598920 2.814513 3.161476 17 C 4.677336 1.342883 3.985223 4.145033 4.394581 18 C 5.580731 2.406995 3.560717 5.057189 5.346702 19 C 5.788276 3.580365 2.341446 4.867339 5.129751 20 C 5.115042 4.061195 1.349328 3.806246 4.064376 21 C 2.869218 4.856505 3.272534 2.401248 3.206918 22 C 1.742526 4.987545 4.686745 2.913697 3.869950 23 C 1.714589 5.960249 7.072005 4.524132 5.441417 24 C 2.543234 6.085163 6.657178 4.952987 5.916807 25 C 3.990003 7.075281 7.698496 6.409445 7.375264 26 C 4.707099 8.032703 9.043886 7.375009 8.331886 27 C 6.082496 9.085632 10.080540 8.709473 9.671660 28 C 6.768035 9.292452 9.953223 9.180811 10.146795 29 C 6.300136 8.489141 8.754645 8.434299 9.387009 30 C 4.983056 7.353044 7.545699 7.049048 8.000808 31 C 8.199306 10.538801 11.206802 10.609149 11.574786 32 H 7.358658 6.830401 5.420571 4.589301 3.645646 33 H 7.428383 7.327673 2.774146 4.942365 4.602780 34 H 3.027266 2.593305 4.473006 2.433894 2.779841 35 H 6.190005 2.678327 4.491418 6.023558 6.364111 36 H 3.735813 5.597972 3.071433 3.328166 4.058757 37 H 2.445695 6.554407 8.106558 5.294759 6.157524 38 H 4.434639 8.131911 9.394023 7.230207 8.159521 39 H 6.779859 9.894730 11.100340 9.501317 10.453526 40 H 7.123542 8.902756 8.883342 9.050290 9.982593 41 H 4.918736 6.863450 6.610012 6.601769 7.522301 42 H 5.279563 6.504196 2.270618 3.353450 3.525196 43 H 4.709297 6.986549 3.842218 2.606299 2.715306 6 7 8 9 10 6 N 0.000000 7 N 2.252916 0.000000 8 N 2.187127 1.354183 0.000000 9 N 8.191631 6.619295 6.151650 0.000000 10 N 15.689115 14.235422 13.679757 7.617745 0.000000 11 C 1.354711 1.321173 2.089892 7.816297 15.416381 12 C 1.322842 2.199687 1.340322 7.201910 14.608424 13 C 3.610130 2.433425 1.453199 4.906824 12.360314 14 C 4.484653 2.868744 2.439302 3.780465 11.382155 15 C 4.938677 3.736818 3.290704 3.591094 10.948280 16 C 5.572639 4.232087 4.218416 3.994479 11.066287 17 C 6.198135 5.212197 5.174515 4.745331 11.219380 18 C 6.487422 5.891779 5.552827 4.979127 11.022383 19 C 5.727939 5.384785 4.777894 4.953569 11.270351 20 C 4.790412 4.274553 3.548839 4.483579 11.395093 21 C 5.787927 4.332213 3.764161 2.407945 9.952054 22 C 7.092085 5.392250 5.048783 1.301713 8.877215 23 C 9.199182 7.253228 7.184587 2.306582 7.770164 24 C 9.308608 7.565030 7.258215 1.376764 6.866472 25 C 10.636419 8.978446 8.586905 2.459013 5.390647 26 C 11.813717 10.037231 9.745014 3.737138 4.833077 27 C 13.048123 11.339588 10.981885 4.876662 3.510701 28 C 13.223445 11.689363 11.193233 5.074371 2.595428 29 C 12.191384 10.803037 10.208683 4.228572 3.509135 30 C 10.864617 9.429538 8.868950 2.844708 4.832514 31 C 14.582361 13.095673 12.563733 6.476489 1.159804 32 H 2.150254 2.100179 3.130489 8.567080 16.167956 33 H 2.150240 3.227681 2.128769 7.352063 14.532883 34 H 5.858136 4.196126 4.460699 4.121354 11.201520 35 H 7.532646 6.974565 6.633813 5.381669 10.697183 36 H 6.038709 4.879904 4.040216 2.566754 9.719521 37 H 10.058483 8.030802 8.077202 3.349500 7.734793 38 H 11.855825 9.950274 9.788275 4.091526 5.634858 39 H 13.957371 12.176411 11.880593 5.839259 3.493440 40 H 12.508103 11.277987 10.587411 4.861156 3.490813 41 H 10.088958 8.805434 8.149670 2.477266 5.648442 42 H 3.931544 3.306490 2.067904 4.958325 12.150577 43 H 4.153409 2.800389 2.085401 5.119751 12.459988 11 12 13 14 15 11 C 0.000000 12 C 2.091560 0.000000 13 C 3.481183 2.536416 0.000000 14 C 4.057093 3.618522 1.517299 0.000000 15 C 4.667002 4.135971 2.687064 1.567007 0.000000 16 C 5.065713 5.063590 3.897954 2.593109 1.481905 17 C 5.823180 5.786509 4.999837 3.830666 2.452881 18 C 6.408556 5.939668 5.315796 4.372689 2.814005 19 C 5.872651 5.018864 4.515585 3.888125 2.428622 20 C 4.901192 3.933353 3.183912 2.685777 1.471088 21 C 5.481924 4.801474 2.597022 1.470805 1.583398 22 C 6.613741 6.183826 3.884043 2.622274 2.680908 23 C 8.507847 8.413127 6.088363 4.795925 4.886574 24 C 8.800012 8.387533 6.042837 4.837281 4.722285 25 C 10.199780 9.659015 7.323870 6.191476 5.952423 26 C 11.286623 10.875495 8.490625 7.335829 7.190764 27 C 12.578394 12.068686 9.698390 8.586628 8.359479 28 C 12.887113 12.179121 9.889203 8.853459 8.483127 29 C 11.956048 11.113628 8.914473 7.939279 7.470614 30 C 10.591712 9.810314 7.587618 6.569985 6.139795 31 C 14.283663 13.515923 11.249703 10.248495 9.839016 32 H 1.080172 3.135646 4.463473 4.872585 5.434313 33 H 3.149618 1.079557 2.874893 4.069090 4.446541 34 H 5.115590 5.462371 4.161314 2.761738 2.221088 35 H 7.474319 6.992316 6.346996 5.365880 3.802373 36 H 5.955936 4.900567 2.754919 2.180107 2.212435 37 H 9.280344 9.336167 7.031992 5.736864 5.862680 38 H 11.218420 10.987072 8.579673 7.390763 7.385168 39 H 13.430437 13.003957 10.605210 9.478875 9.307802 40 H 12.381045 11.394603 9.306054 8.418755 7.852678 41 H 9.915648 9.005564 6.889880 5.947414 5.412642 42 H 4.143520 2.664205 1.086606 2.175107 2.896429 43 H 3.907477 3.169542 1.093045 2.121794 3.556693 16 17 18 19 20 16 C 0.000000 17 C 1.345702 0.000000 18 C 2.414145 1.451069 0.000000 19 C 2.767202 2.376668 1.348413 0.000000 20 C 2.440041 2.730424 2.353346 1.334862 0.000000 21 C 2.639492 3.722369 4.036935 3.620288 2.644291 22 C 3.099653 4.118189 4.614152 4.555358 3.860365 23 C 4.744097 5.566467 6.274640 6.587796 6.123752 24 C 4.820032 5.515735 5.912130 6.105751 5.730258 25 C 6.059056 6.567274 6.766925 6.987113 6.775329 26 C 7.171324 7.679165 7.989304 8.306692 8.101396 27 C 8.362019 8.757535 8.930884 9.251569 9.148695 28 C 8.598011 8.876126 8.820309 9.062219 9.065630 29 C 7.704659 7.943492 7.738382 7.876982 7.909858 30 C 6.395556 6.739567 6.635634 6.749866 6.678028 31 C 9.955752 10.157671 10.015917 10.262192 10.339353 32 H 5.593196 6.279924 6.993947 6.610583 5.742373 33 H 5.545120 6.176966 6.084358 4.990190 3.956160 34 H 1.082013 2.111759 3.400233 3.848940 3.427490 35 H 3.307449 2.189190 1.088129 2.159511 3.328577 36 H 3.478666 4.373617 4.348290 3.674730 2.711975 37 H 5.570952 6.338241 7.134429 7.553697 7.132904 38 H 7.266813 7.865614 8.358786 8.728807 8.442814 39 H 9.244757 9.649889 9.894887 10.266396 10.155729 40 H 8.167360 8.304578 7.912626 7.975433 8.101755 41 H 5.807353 6.114150 5.855434 5.843337 5.789934 42 H 4.301045 5.243132 5.261477 4.254526 2.952616 43 H 4.686699 5.888037 6.296184 5.545235 4.216516 21 22 23 24 25 21 C 0.000000 22 C 1.476983 0.000000 23 C 3.888845 2.423513 0.000000 24 C 3.611712 2.217266 1.367356 0.000000 25 C 4.863138 3.588700 2.540213 1.475991 0.000000 26 C 6.093540 4.721977 3.030265 2.508841 1.400433 27 C 7.278669 5.974492 4.411817 3.780210 2.422148 28 C 7.449386 6.309580 5.211195 4.271077 2.795219 29 C 6.488782 5.520736 4.951140 3.765287 2.421951 30 C 5.129058 4.135557 3.768411 2.485756 1.399607 31 C 8.827608 7.727826 6.622827 5.706691 4.230847 32 H 6.306535 7.326302 9.049707 9.462815 10.891746 33 H 5.020656 6.470972 8.804729 8.617815 9.794165 34 H 2.970881 3.093415 4.328661 4.708771 6.040571 35 H 4.857109 5.236491 6.643291 6.190413 6.850920 36 H 1.085083 2.127397 4.477705 3.907087 4.942767 37 H 4.931408 3.482380 1.080016 2.211184 2.944513 38 H 6.289477 4.841898 2.739192 2.738417 2.162289 39 H 8.220340 6.866490 5.073542 4.654143 3.404822 40 H 6.948831 6.156047 5.890310 4.632601 3.404584 41 H 4.478242 3.740938 4.033794 2.677402 2.146703 42 H 2.756154 4.152948 6.489094 6.214658 7.363271 43 H 3.071723 4.106746 6.089502 6.136428 7.418257 26 27 28 29 30 26 C 0.000000 27 C 1.385678 0.000000 28 C 2.408187 1.399463 0.000000 29 C 2.787449 2.424772 1.398906 0.000000 30 C 2.412320 2.787605 2.408320 1.386312 0.000000 31 C 3.720494 2.454100 1.435628 2.454739 3.721453 32 H 11.920344 13.238740 13.616627 12.735906 11.361535 33 H 11.064661 12.189178 12.184296 11.049457 9.801642 34 H 7.008688 8.272540 8.682028 7.931917 6.603990 35 H 8.025932 8.845133 8.642133 7.570815 6.601530 36 H 6.248255 7.316108 7.314291 6.241131 4.953786 37 H 2.925105 4.255820 5.285628 5.305359 4.305067 38 H 1.084303 2.131427 3.384736 3.871593 3.401071 39 H 2.147176 1.083898 2.156600 3.406526 3.871487 40 H 3.871410 3.406657 2.156106 1.083968 2.147804 41 H 3.391614 3.870936 3.392894 2.145369 1.083368 42 H 8.608611 9.727264 9.767856 8.695763 7.429772 43 H 8.490580 9.712507 9.987389 9.099934 7.786286 31 32 33 34 35 31 C 0.000000 32 H 15.026361 0.000000 33 H 13.473031 4.165082 0.000000 34 H 10.071107 5.508271 6.088823 0.000000 35 H 9.747928 8.028965 7.082945 4.193063 0.000000 36 H 8.631823 6.878232 4.886826 3.979786 5.099260 37 H 6.625964 9.743364 9.781972 5.028385 7.443116 38 H 4.583515 11.782240 11.270392 6.943626 8.467011 39 H 2.674891 14.053324 13.161192 9.074763 9.796377 40 H 2.676103 13.203060 11.235996 8.516793 7.669093 41 H 4.597354 10.730499 8.929987 6.168473 5.854003 42 H 11.074749 5.192600 2.570721 4.777950 6.238001 43 H 11.348738 4.816173 3.519512 4.764957 7.308679 36 37 38 39 40 36 H 0.000000 37 H 5.550283 0.000000 38 H 6.588987 2.281680 0.000000 39 H 8.307029 4.709888 2.454745 0.000000 40 H 6.569920 6.322905 4.955525 4.301421 0.000000 41 H 4.171797 4.775755 4.294889 4.954822 2.476714 42 H 2.492072 7.496619 8.826196 10.684593 8.970415 43 H 3.209016 6.970252 8.501454 10.566797 9.551954 41 42 43 41 H 0.000000 42 H 6.631691 0.000000 43 H 7.182954 1.777014 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3246029 0.0642536 0.0618998 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8316703813 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.7975519481 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.011249 -0.005398 0.004355 Rot= 1.000000 0.000101 0.000063 -0.000274 Ang= 0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36687027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 246. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 2357 1849. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 64. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2792 1260. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31004130 A.U. after 11 cycles NFock= 11 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 0.000030998 0.000100149 -0.000049991 2 9 0.000419363 0.000186267 0.000063531 3 9 0.000558325 0.000068228 -0.000119634 4 8 -0.000067158 0.000075562 0.000461135 5 1 0.000082153 -0.000019386 -0.000343998 6 7 -0.000018274 -0.000120317 0.000646697 7 7 0.000061669 -0.000131831 -0.000311788 8 7 -0.000029112 0.000279699 0.000549900 9 7 0.000040044 -0.000118673 -0.000270349 10 7 -0.000009563 -0.000170280 -0.000063095 11 6 -0.000086460 -0.000003910 -0.000266198 12 6 0.000113657 0.000103378 -0.000641369 13 6 0.000180537 -0.000115125 -0.000162878 14 6 -0.000214553 0.000087414 0.000061986 15 6 -0.000161669 0.000045729 -0.000017370 16 6 0.000384147 -0.000127087 0.000076144 17 6 -0.000746708 -0.000009702 -0.000188721 18 6 0.000200667 -0.000211335 0.000092977 19 6 0.000121780 -0.000056522 -0.000189603 20 6 -0.000678714 0.000047151 0.000229737 21 6 0.000087283 -0.000092580 -0.000090775 22 6 0.000011039 0.000216607 0.000135716 23 6 0.000009379 -0.000107688 0.000050753 24 6 -0.000128749 -0.000044481 0.000067375 25 6 -0.000009090 -0.000211932 -0.000005249 26 6 -0.000047855 0.000082948 0.000139147 27 6 0.000084625 -0.000128664 -0.000278810 28 6 -0.000084330 0.000011630 0.000233775 29 6 0.000058771 -0.000198864 -0.000234620 30 6 -0.000021187 0.000320680 0.000155468 31 6 0.000062268 0.000275320 -0.000044080 32 1 -0.000000792 -0.000019533 -0.000015371 33 1 -0.000034755 0.000054583 0.000011019 34 1 -0.000046277 -0.000002080 0.000093411 35 1 -0.000080164 0.000015052 0.000023691 36 1 0.000030355 -0.000011872 0.000023150 37 1 -0.000041971 0.000024296 0.000100325 38 1 0.000013505 -0.000052407 -0.000025228 39 1 -0.000019116 -0.000018056 0.000045774 40 1 -0.000003580 0.000064539 0.000034553 41 1 0.000008827 -0.000023982 -0.000001935 42 1 0.000035438 -0.000008769 -0.000005522 43 1 -0.000064753 -0.000054157 0.000030321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746708 RMS 0.000192689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000564523 RMS 0.000094773 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= -1.15D-05 DEPred=-1.55D-05 R= 7.43D-01 TightC=F SS= 1.41D+00 RLast= 3.93D-02 DXNew= 3.1132D-01 1.1787D-01 Trust test= 7.43D-01 RLast= 3.93D-02 DXMaxT set to 1.85D-01 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00387 0.00974 0.01089 0.01101 0.01130 Eigenvalues --- 0.01446 0.01572 0.01587 0.01612 0.01649 Eigenvalues --- 0.01786 0.01797 0.01835 0.01945 0.01997 Eigenvalues --- 0.02098 0.02105 0.02140 0.02153 0.02158 Eigenvalues --- 0.02187 0.02188 0.02212 0.02213 0.02216 Eigenvalues --- 0.02224 0.02261 0.02383 0.02427 0.02469 Eigenvalues --- 0.02507 0.02553 0.02568 0.02584 0.02748 Eigenvalues --- 0.02928 0.04316 0.04625 0.05025 0.05537 Eigenvalues --- 0.06534 0.09167 0.09210 0.10977 0.12413 Eigenvalues --- 0.12810 0.15781 0.15956 0.15991 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16050 Eigenvalues --- 0.16258 0.17451 0.17885 0.20417 0.20831 Eigenvalues --- 0.21998 0.22726 0.22947 0.23182 0.23461 Eigenvalues --- 0.23766 0.24040 0.24258 0.24496 0.24605 Eigenvalues --- 0.24884 0.24992 0.24999 0.24999 0.25404 Eigenvalues --- 0.27178 0.29818 0.30507 0.30619 0.31670 Eigenvalues --- 0.32259 0.33300 0.33721 0.34368 0.34947 Eigenvalues --- 0.34987 0.35091 0.35185 0.35300 0.35350 Eigenvalues --- 0.35383 0.35426 0.35441 0.35546 0.35685 Eigenvalues --- 0.35872 0.35914 0.36022 0.36723 0.40222 Eigenvalues --- 0.41633 0.41934 0.42542 0.45767 0.46085 Eigenvalues --- 0.46777 0.47907 0.48009 0.48889 0.49004 Eigenvalues --- 0.49810 0.51084 0.51974 0.52657 0.54234 Eigenvalues --- 0.55089 0.56451 0.57868 0.58306 0.61310 Eigenvalues --- 0.62241 0.65108 1.28243 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-1.28296413D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.75408 0.47887 0.19077 -0.09390 -0.38772 RFO-DIIS coefs: 0.05790 Iteration 1 RMS(Cart)= 0.00276461 RMS(Int)= 0.00000462 Iteration 2 RMS(Cart)= 0.00000375 RMS(Int)= 0.00000383 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29290 0.00001 -0.00013 0.00002 -0.00011 3.29279 R2 3.24010 0.00007 -0.00014 0.00029 0.00015 3.24025 R3 2.53768 -0.00046 0.00061 -0.00087 -0.00026 2.53742 R4 2.54986 0.00056 -0.00053 0.00100 0.00047 2.55033 R5 1.84716 0.00035 -0.00013 0.00063 0.00049 1.84766 R6 2.60170 -0.00007 -0.00029 -0.00001 -0.00030 2.60140 R7 2.56003 -0.00013 -0.00005 -0.00018 -0.00023 2.55980 R8 2.49981 -0.00034 0.00005 -0.00040 -0.00034 2.49947 R9 2.55903 0.00036 -0.00092 0.00111 0.00019 2.55922 R10 2.49665 -0.00002 0.00014 -0.00010 0.00005 2.49670 R11 2.53284 0.00027 -0.00014 0.00040 0.00026 2.53310 R12 2.74615 0.00002 0.00041 -0.00055 -0.00014 2.74601 R13 2.45988 -0.00022 0.00022 -0.00039 -0.00017 2.45971 R14 2.60171 0.00014 -0.00040 0.00032 -0.00008 2.60163 R15 2.19171 -0.00012 0.00004 -0.00012 -0.00008 2.19163 R16 2.04123 0.00002 -0.00015 0.00023 0.00007 2.04130 R17 2.04007 0.00003 -0.00007 0.00016 0.00010 2.04016 R18 2.86728 0.00019 -0.00000 0.00013 0.00013 2.86741 R19 2.05339 0.00000 0.00009 -0.00003 0.00006 2.05345 R20 2.06556 0.00001 0.00003 0.00014 0.00017 2.06572 R21 2.96121 -0.00007 0.00129 -0.00073 0.00056 2.96178 R22 2.77942 -0.00004 -0.00035 0.00012 -0.00024 2.77918 R23 2.80040 -0.00012 -0.00054 0.00010 -0.00044 2.79995 R24 2.77995 -0.00003 -0.00116 0.00077 -0.00039 2.77957 R25 2.99219 -0.00001 0.00075 -0.00008 0.00067 2.99286 R26 2.54301 0.00022 -0.00008 0.00030 0.00021 2.54322 R27 2.04471 0.00002 -0.00010 0.00014 0.00004 2.04475 R28 2.74212 -0.00009 -0.00054 -0.00004 -0.00058 2.74154 R29 2.54813 0.00003 0.00091 -0.00050 0.00041 2.54854 R30 2.05627 0.00008 -0.00004 0.00021 0.00018 2.05644 R31 2.52252 -0.00018 0.00103 -0.00075 0.00029 2.52281 R32 2.79109 0.00000 -0.00008 0.00006 -0.00001 2.79108 R33 2.05051 0.00002 -0.00002 0.00012 0.00010 2.05061 R34 2.58393 -0.00005 0.00015 -0.00015 -0.00000 2.58393 R35 2.04093 0.00005 -0.00010 0.00021 0.00011 2.04105 R36 2.78922 -0.00006 0.00016 -0.00023 -0.00007 2.78915 R37 2.64644 -0.00003 0.00002 -0.00013 -0.00011 2.64633 R38 2.64487 0.00017 -0.00032 0.00032 0.00000 2.64488 R39 2.61855 -0.00016 0.00028 -0.00034 -0.00006 2.61849 R40 2.04904 0.00005 -0.00007 0.00023 0.00016 2.04919 R41 2.64460 0.00012 -0.00020 0.00020 0.00000 2.64460 R42 2.04827 0.00005 -0.00007 0.00019 0.00012 2.04839 R43 2.64355 0.00003 -0.00011 0.00006 -0.00005 2.64350 R44 2.71294 -0.00007 0.00016 -0.00010 0.00006 2.71300 R45 2.61975 -0.00019 0.00032 -0.00038 -0.00006 2.61969 R46 2.04840 0.00007 -0.00011 0.00024 0.00012 2.04853 R47 2.04727 -0.00001 0.00004 0.00002 0.00006 2.04733 A1 1.55359 0.00009 -0.00053 0.00050 -0.00003 1.55356 A2 1.86563 -0.00011 -0.00016 -0.00024 -0.00040 1.86523 A3 1.79289 0.00035 -0.00195 0.00226 0.00031 1.79320 A4 1.79294 0.00011 -0.00122 0.00130 0.00008 1.79301 A5 1.91014 -0.00022 0.00034 -0.00052 -0.00018 1.90996 A6 2.09676 0.00015 0.00039 -0.00034 0.00005 2.09681 A7 2.27604 0.00007 -0.00075 0.00088 0.00014 2.27618 A8 1.94985 0.00007 -0.00031 0.00042 0.00011 1.94995 A9 2.00161 -0.00018 0.00187 -0.00202 -0.00015 2.00146 A10 2.15805 0.00009 -0.00097 0.00099 0.00001 2.15806 A11 2.12352 0.00009 -0.00090 0.00103 0.00014 2.12366 A12 1.92717 -0.00006 0.00095 -0.00102 -0.00006 1.92711 A13 2.21188 0.00003 -0.00063 0.00052 -0.00010 2.21178 A14 2.14413 0.00002 -0.00032 0.00049 0.00017 2.14429 A15 1.92661 0.00020 0.00127 -0.00126 0.00001 1.92662 A16 1.88756 -0.00012 -0.00091 0.00084 -0.00007 1.88749 A17 1.90510 0.00002 0.00031 -0.00029 0.00002 1.90512 A18 1.95901 -0.00004 -0.00093 0.00084 -0.00009 1.95892 A19 1.87865 -0.00009 0.00048 -0.00053 -0.00005 1.87859 A20 1.90640 0.00004 -0.00018 0.00037 0.00020 1.90660 A21 1.97670 0.00002 0.00102 -0.00124 -0.00022 1.97647 A22 2.00945 -0.00005 0.00123 -0.00121 0.00001 2.00947 A23 2.00596 -0.00005 -0.00076 0.00101 0.00024 2.00620 A24 2.11516 0.00003 -0.00225 0.00187 -0.00038 2.11478 A25 2.10670 0.00002 0.00013 0.00024 0.00038 2.10708 A26 2.03340 -0.00004 0.00027 -0.00086 -0.00058 2.03282 A27 2.16832 -0.00003 -0.00076 0.00051 -0.00025 2.16807 A28 1.94498 0.00007 0.00051 0.00018 0.00068 1.94567 A29 2.07416 -0.00007 0.00034 -0.00042 -0.00008 2.07408 A30 2.09234 0.00002 -0.00037 0.00035 -0.00002 2.09232 A31 2.09888 -0.00003 -0.00055 0.00027 -0.00029 2.09859 A32 2.08112 0.00003 0.00037 -0.00006 0.00032 2.08145 A33 2.10306 -0.00000 0.00018 -0.00023 -0.00004 2.10302 A34 2.10957 0.00013 -0.00073 0.00074 0.00002 2.10958 A35 2.07556 0.00001 -0.00016 0.00003 -0.00013 2.07543 A36 2.08228 -0.00013 0.00081 -0.00071 0.00008 2.08236 A37 2.02722 0.00013 0.00128 -0.00004 0.00123 2.02845 A38 2.06681 -0.00009 -0.00050 -0.00006 -0.00055 2.06626 A39 2.17257 -0.00003 -0.00081 0.00032 -0.00049 2.17208 A40 2.13933 -0.00006 -0.00228 0.00087 -0.00142 2.13790 A41 2.06585 -0.00013 -0.00105 0.00051 -0.00054 2.06531 A42 2.11980 0.00010 -0.00045 0.00008 -0.00036 2.11943 A43 2.09103 0.00002 0.00161 -0.00058 0.00101 2.09204 A44 2.19282 -0.00001 0.00020 -0.00012 0.00008 2.19290 A45 2.02910 0.00000 -0.00001 0.00016 0.00015 2.02926 A46 2.13436 -0.00003 -0.00007 -0.00027 -0.00034 2.13403 A47 1.93074 0.00004 -0.00105 0.00079 -0.00026 1.93048 A48 1.94342 0.00001 0.00026 -0.00016 0.00009 1.94351 A49 1.99233 -0.00006 0.00054 -0.00053 0.00002 1.99235 A50 2.19648 -0.00005 -0.00016 0.00015 -0.00001 2.19647 A51 2.09429 0.00012 -0.00039 0.00038 -0.00001 2.09428 A52 1.93234 -0.00012 0.00050 -0.00053 -0.00003 1.93231 A53 2.10170 0.00016 -0.00072 0.00097 0.00025 2.10196 A54 2.24909 -0.00004 0.00022 -0.00044 -0.00022 2.24887 A55 1.99660 0.00002 -0.00020 0.00013 -0.00006 1.99654 A56 2.07760 0.00001 -0.00008 0.00005 -0.00004 2.07757 A57 2.20893 -0.00004 0.00028 -0.00018 0.00010 2.20902 A58 2.11901 -0.00003 0.00021 -0.00011 0.00009 2.11910 A59 2.08762 -0.00000 -0.00006 -0.00000 -0.00007 2.08755 A60 2.07655 0.00003 -0.00014 0.00012 -0.00003 2.07653 A61 2.10782 -0.00002 0.00006 -0.00005 0.00001 2.10783 A62 2.10204 -0.00001 0.00003 -0.00016 -0.00013 2.10191 A63 2.07326 0.00003 -0.00009 0.00020 0.00012 2.07338 A64 2.08891 0.00003 -0.00001 0.00016 0.00014 2.08906 A65 2.09959 0.00000 0.00001 0.00009 0.00010 2.09969 A66 2.09467 -0.00003 0.00000 -0.00024 -0.00024 2.09442 A67 2.09627 -0.00004 0.00002 -0.00028 -0.00027 2.09601 A68 2.09266 0.00007 0.00005 0.00013 0.00018 2.09284 A69 2.09424 -0.00003 -0.00006 0.00015 0.00009 2.09433 A70 2.08901 0.00004 -0.00008 0.00031 0.00023 2.08924 A71 2.09459 -0.00005 0.00008 -0.00036 -0.00027 2.09431 A72 2.09959 0.00000 -0.00000 0.00005 0.00005 2.09964 A73 2.10777 -0.00005 0.00016 -0.00025 -0.00009 2.10769 A74 2.07902 0.00000 -0.00004 -0.00008 -0.00012 2.07890 A75 2.09638 0.00004 -0.00012 0.00033 0.00021 2.09660 A76 3.14478 -0.00030 -0.00175 -0.00395 -0.00569 3.13909 A77 3.14171 -0.00000 0.00002 -0.00005 -0.00002 3.14169 D1 0.00838 -0.00003 0.00017 0.00013 0.00030 0.00868 D2 3.13579 -0.00003 -0.00035 0.00030 -0.00006 3.13574 D3 -0.00939 0.00003 0.00005 -0.00032 -0.00027 -0.00966 D4 3.12244 0.00001 -0.00028 -0.00002 -0.00030 3.12214 D5 -0.85312 -0.00001 -0.00188 0.00054 -0.00134 -0.85446 D6 1.68654 0.00000 -0.00271 0.00038 -0.00233 1.68421 D7 2.91051 -0.00001 -0.00248 0.00045 -0.00203 2.90848 D8 -0.00751 -0.00003 -0.00046 0.00023 -0.00023 -0.00774 D9 3.13398 0.00001 -0.00043 0.00051 0.00009 3.13407 D10 0.00683 0.00002 0.00087 -0.00063 0.00023 0.00706 D11 -3.13197 0.00003 -0.00021 0.00111 0.00090 -3.13107 D12 -0.00039 -0.00002 0.00067 -0.00065 0.00002 -0.00037 D13 3.12018 0.00001 0.00016 0.00027 0.00042 3.12060 D14 0.00501 0.00003 -0.00012 0.00025 0.00013 0.00514 D15 -3.13648 -0.00001 -0.00015 -0.00003 -0.00018 -3.13666 D16 -0.00430 -0.00000 -0.00102 0.00085 -0.00017 -0.00447 D17 3.13463 -0.00001 0.00001 -0.00081 -0.00080 3.13382 D18 -3.12202 -0.00003 -0.00045 -0.00016 -0.00062 -3.12263 D19 0.01691 -0.00004 0.00057 -0.00182 -0.00125 0.01566 D20 -0.82971 -0.00006 0.00110 -0.00164 -0.00054 -0.83024 D21 -2.97903 -0.00005 0.00205 -0.00243 -0.00038 -2.97941 D22 1.23184 -0.00005 0.00262 -0.00320 -0.00058 1.23126 D23 2.28585 -0.00003 0.00049 -0.00053 -0.00005 2.28580 D24 0.13652 -0.00003 0.00143 -0.00133 0.00011 0.13663 D25 -1.93579 -0.00002 0.00200 -0.00210 -0.00010 -1.93588 D26 -0.00486 0.00002 -0.00033 0.00009 -0.00024 -0.00511 D27 -3.13319 0.00002 0.00015 -0.00006 0.00009 -3.13310 D28 -0.00269 0.00000 0.00037 -0.00035 0.00003 -0.00266 D29 -3.13426 -0.00001 0.00074 -0.00073 0.00001 -3.13426 D30 1.16630 0.00009 0.00114 -0.00066 0.00048 1.16678 D31 -1.33274 0.00010 0.00060 0.00079 0.00139 -1.33135 D32 -2.63709 0.00005 0.00145 -0.00031 0.00114 -2.63595 D33 -3.00973 0.00004 0.00024 0.00010 0.00034 -3.00939 D34 0.77442 0.00006 -0.00030 0.00154 0.00124 0.77566 D35 -0.52994 0.00001 0.00054 0.00045 0.00100 -0.52894 D36 -0.91140 0.00001 -0.00024 0.00073 0.00049 -0.91091 D37 2.87275 0.00002 -0.00077 0.00217 0.00139 2.87414 D38 1.56839 -0.00003 0.00007 0.00107 0.00115 1.56954 D39 -0.03146 0.00002 -0.00147 0.00169 0.00021 -0.03125 D40 -2.58751 0.00000 -0.00172 0.00200 0.00029 -2.58722 D41 2.45643 0.00003 -0.00103 0.00024 -0.00079 2.45564 D42 -0.09962 0.00001 -0.00127 0.00055 -0.00072 -0.10033 D43 0.07645 -0.00003 -0.00169 0.00132 -0.00037 0.07608 D44 2.66939 -0.00001 -0.00068 0.00103 0.00035 2.66974 D45 -2.39304 -0.00002 -0.00264 0.00176 -0.00088 -2.39392 D46 0.19990 -0.00000 -0.00163 0.00147 -0.00015 0.19974 D47 -2.92071 0.00003 0.00143 0.00088 0.00232 -2.91838 D48 0.23785 0.00005 0.00100 0.00174 0.00274 0.24058 D49 -0.29219 0.00002 0.00123 0.00078 0.00201 -0.29018 D50 2.86636 0.00003 0.00080 0.00163 0.00242 2.86879 D51 2.25288 0.00007 0.00182 0.00110 0.00292 2.25580 D52 -0.87176 0.00008 0.00139 0.00195 0.00334 -0.86842 D53 0.09504 -0.00004 -0.00147 -0.00203 -0.00350 0.09154 D54 3.11613 -0.00004 -0.00055 -0.00196 -0.00251 3.11361 D55 -2.48638 -0.00003 -0.00166 -0.00142 -0.00307 -2.48946 D56 0.53471 -0.00003 -0.00074 -0.00135 -0.00209 0.53262 D57 1.25873 -0.00004 -0.00254 -0.00145 -0.00398 1.25475 D58 -2.00336 -0.00004 -0.00162 -0.00138 -0.00300 -2.00636 D59 -0.21457 -0.00001 -0.00049 -0.00059 -0.00107 -0.21564 D60 -2.55793 -0.00003 0.00050 -0.00101 -0.00051 -2.55843 D61 2.27967 0.00006 0.00049 -0.00033 0.00016 2.27983 D62 -0.06369 0.00003 0.00148 -0.00075 0.00072 -0.06297 D63 3.13523 -0.00001 0.00104 -0.00119 -0.00016 3.13507 D64 -0.19838 0.00002 0.00052 -0.00085 -0.00034 -0.19872 D65 -0.02353 -0.00002 0.00148 -0.00205 -0.00058 -0.02411 D66 2.92604 0.00000 0.00096 -0.00171 -0.00076 2.92528 D67 -2.83248 0.00005 -0.00276 0.00172 -0.00105 -2.83354 D68 0.49492 0.00000 -0.00255 0.00050 -0.00205 0.49287 D69 0.49736 0.00002 -0.00218 0.00131 -0.00090 0.49647 D70 -2.45842 -0.00003 -0.00197 0.00009 -0.00189 -2.46031 D71 -0.25903 -0.00007 0.00257 -0.00190 0.00066 -0.25838 D72 2.68415 -0.00002 0.00240 -0.00065 0.00173 2.68588 D73 2.74976 0.00004 -0.00007 0.00200 0.00194 2.75170 D74 -0.26751 0.00006 -0.00097 0.00191 0.00093 -0.26658 D75 -0.07823 0.00003 0.00294 -0.00025 0.00270 -0.07553 D76 3.04843 0.00003 0.00240 -0.00008 0.00232 3.05075 D77 1.25114 -0.00002 0.00355 -0.00086 0.00270 1.25384 D78 -1.90539 -0.00002 0.00301 -0.00069 0.00232 -1.90307 D79 -2.69370 0.00002 0.00205 -0.00006 0.00199 -2.69171 D80 0.43295 0.00002 0.00151 0.00010 0.00161 0.43456 D81 0.00895 -0.00002 -0.00024 0.00044 0.00020 0.00915 D82 3.13964 -0.00001 -0.00065 0.00087 0.00022 3.13986 D83 -3.12183 -0.00000 0.00013 0.00010 0.00023 -3.12160 D84 0.00885 0.00002 -0.00028 0.00052 0.00025 0.00910 D85 -2.95658 0.00001 0.00038 0.00007 0.00045 -2.95613 D86 0.18543 0.00001 0.00013 0.00042 0.00055 0.18599 D87 0.19637 -0.00001 0.00079 -0.00037 0.00043 0.19680 D88 -2.94480 -0.00000 0.00055 -0.00002 0.00053 -2.94427 D89 -3.13261 0.00001 -0.00019 0.00037 0.00017 -3.13244 D90 0.02121 0.00001 -0.00017 0.00045 0.00029 0.02150 D91 0.00856 0.00000 0.00005 0.00002 0.00007 0.00863 D92 -3.12080 0.00001 0.00008 0.00010 0.00018 -3.12062 D93 3.13452 -0.00000 0.00017 -0.00035 -0.00018 3.13434 D94 -0.00584 -0.00001 0.00030 -0.00057 -0.00027 -0.00611 D95 -0.00666 -0.00000 -0.00007 -0.00001 -0.00008 -0.00674 D96 3.13617 -0.00001 0.00006 -0.00023 -0.00017 3.13600 D97 -0.00469 0.00000 -0.00004 0.00005 0.00001 -0.00468 D98 -3.14011 -0.00000 0.00005 -0.00004 0.00001 -3.14009 D99 3.12487 -0.00000 -0.00007 -0.00004 -0.00010 3.12477 D100 -0.01055 -0.00000 0.00002 -0.00012 -0.00010 -0.01065 D101 -0.00117 -0.00000 0.00005 -0.00013 -0.00008 -0.00126 D102 -3.13929 -0.00000 0.00016 -0.00025 -0.00009 -3.13939 D103 3.13426 -0.00000 -0.00004 -0.00004 -0.00008 3.13417 D104 -0.00386 -0.00000 0.00008 -0.00017 -0.00009 -0.00395 D105 0.00304 0.00000 -0.00007 0.00014 0.00007 0.00312 D106 -3.14018 0.00000 0.00001 0.00005 0.00006 -3.14012 D107 3.14116 0.00001 -0.00018 0.00026 0.00008 3.14124 D108 -0.00206 0.00000 -0.00011 0.00017 0.00006 -0.00200 D109 0.00093 -0.00000 0.00008 -0.00007 0.00001 0.00094 D110 3.14128 0.00000 -0.00005 0.00015 0.00010 3.14138 D111 -3.13903 0.00000 0.00000 0.00002 0.00003 -3.13900 D112 0.00132 0.00001 -0.00013 0.00025 0.00012 0.00143 Item Value Threshold Converged? Maximum Force 0.000565 0.000002 NO RMS Force 0.000095 0.000001 NO Maximum Displacement 0.011141 0.000006 NO RMS Displacement 0.002765 0.000004 NO Predicted change in Energy=-4.379566D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.689914 5.259212 7.289437 2 9 0 -1.112444 8.023568 3.913878 3 9 0 3.894234 9.707099 3.965923 4 8 0 3.118808 5.639404 4.845671 5 1 0 3.298068 5.419690 3.909956 6 7 0 5.272023 7.443557 0.932897 7 7 0 4.386919 6.032275 2.449353 8 7 0 4.977844 7.081195 3.069557 9 7 0 2.055298 7.510767 8.465644 10 7 0 -0.499250 9.395655 15.391466 11 6 0 4.587725 6.299032 1.171041 12 6 0 5.494442 7.909260 2.150715 13 6 0 4.953784 7.179642 4.519142 14 6 0 3.551384 6.931347 5.042616 15 6 0 2.438691 8.029779 4.933960 16 6 0 1.075677 7.557934 4.594977 17 6 0 0.124784 8.437969 4.230903 18 6 0 0.364547 9.857457 4.410546 19 6 0 1.652143 10.255383 4.360003 20 6 0 2.671698 9.397919 4.446726 21 6 0 3.095342 7.554159 6.294426 22 6 0 2.315314 6.884269 7.354738 23 6 0 1.036588 5.479237 8.859416 24 6 0 1.330302 6.727142 9.334941 25 6 0 0.938280 7.283922 10.644426 26 6 0 0.397445 6.473124 11.649990 27 6 0 0.023954 7.011902 12.870740 28 6 0 0.193644 8.381102 13.105251 29 6 0 0.739329 9.200576 12.111491 30 6 0 1.107305 8.650826 10.893236 31 6 0 -0.189209 8.943765 14.369352 32 1 0 4.227234 5.643965 0.391432 33 1 0 6.010407 8.821834 2.408673 34 1 0 0.850487 6.501551 4.659349 35 1 0 -0.460525 10.483279 4.744957 36 1 0 3.731965 8.331825 6.703652 37 1 0 0.472404 4.689234 9.332868 38 1 0 0.274231 5.407767 11.489595 39 1 0 -0.392638 6.377055 13.644296 40 1 0 0.871338 10.260721 12.295327 41 1 0 1.530391 9.279205 10.118705 42 1 0 5.329156 8.160522 4.797986 43 1 0 5.605965 6.410870 4.941744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.185486 0.000000 3 F 5.973983 5.282406 0.000000 4 O 2.856269 4.945297 4.233366 0.000000 5 H 3.746038 5.121798 4.329021 0.977738 0.000000 6 N 7.616328 7.069942 4.027552 4.816752 4.105534 7 N 5.594450 6.029351 4.005878 2.739487 1.922034 8 N 5.651326 6.220333 2.978768 2.947772 2.507691 9 N 2.566412 5.569212 5.334140 4.211562 5.164434 10 N 9.356574 11.575563 12.245111 11.764930 12.730004 11 C 6.849328 6.556607 4.461751 4.011948 3.152476 12 C 6.921246 6.839061 3.014610 4.249550 3.757252 13 C 4.692060 6.154485 2.795843 2.417869 2.491974 14 C 3.362931 4.921207 2.996935 1.376600 1.905832 15 C 3.712813 3.694748 2.422624 2.486815 2.932521 16 C 3.594652 2.338501 3.599845 2.813892 3.159171 17 C 4.680679 1.342746 3.986184 4.144163 4.391213 18 C 5.584664 2.406519 3.560757 5.056408 5.343212 19 C 5.791782 3.580917 2.341557 4.867674 5.127918 20 C 5.116033 4.061096 1.349577 3.805982 4.062852 21 C 2.869156 4.857243 3.270368 2.401194 3.206674 22 C 1.742469 4.988691 4.684595 2.913882 3.870054 23 C 1.714666 5.962408 7.070165 4.524538 5.441966 24 C 2.543271 6.085692 6.654341 4.953329 5.917094 25 C 3.990032 7.074802 7.694924 6.409735 7.375436 26 C 4.707280 8.033123 9.040521 7.375613 8.332554 27 C 6.082622 9.085166 10.076652 8.709971 9.672157 28 C 6.768214 9.290588 9.948867 9.181185 10.146963 29 C 6.300014 8.486182 8.749873 8.434217 9.386556 30 C 4.982955 7.350658 7.541243 7.048961 8.000367 31 C 8.199527 10.536416 11.202166 10.609538 11.574938 32 H 7.359925 6.825122 5.421894 4.590084 3.646047 33 H 7.428378 7.323789 2.772528 4.942486 4.602740 34 H 3.027442 2.593330 4.474458 2.433781 2.778968 35 H 6.195937 2.676915 4.491467 6.023695 6.361147 36 H 3.735514 5.598764 3.068040 3.328241 4.058760 37 H 2.445980 6.557055 8.105060 5.295396 6.158403 38 H 4.434812 8.133681 9.391183 7.230975 8.160556 39 H 6.780180 9.894956 11.096728 9.502115 10.454436 40 H 7.123489 8.898816 8.878252 9.050142 9.981936 41 H 4.918388 6.860107 6.605117 6.601220 7.521243 42 H 5.279110 6.503431 2.267869 3.353200 3.525063 43 H 4.708867 6.985293 3.840231 2.605828 2.715403 6 7 8 9 10 6 N 0.000000 7 N 2.252724 0.000000 8 N 2.187044 1.354282 0.000000 9 N 8.191099 6.619528 6.151712 0.000000 10 N 15.689758 14.236758 13.681547 7.618762 0.000000 11 C 1.354590 1.321198 2.090056 7.816183 15.417097 12 C 1.322660 2.199742 1.340461 7.201724 14.609970 13 C 3.609997 2.433478 1.453123 4.907722 12.363403 14 C 4.484724 2.869053 2.439305 3.780359 11.383283 15 C 4.937604 3.736160 3.289849 3.590147 10.947902 16 C 5.570747 4.230326 4.216763 3.992987 11.064438 17 C 6.193526 5.208367 5.171243 4.745484 11.218946 18 C 6.481070 5.887086 5.548729 4.980905 11.024519 19 C 5.723194 5.381843 4.775040 4.954971 11.272126 20 C 4.788342 4.273060 3.547127 4.482520 11.394834 21 C 5.787588 4.332308 3.763946 2.407853 9.953308 22 C 7.091895 5.392610 5.048824 1.301622 8.877941 23 C 9.199302 7.253928 7.184861 2.306501 7.769480 24 C 9.308316 7.565518 7.258440 1.376723 6.866566 25 C 10.635817 8.978806 8.587073 2.458919 5.390761 26 C 11.813523 10.038026 9.745442 3.737010 4.831552 27 C 13.047630 11.340213 10.982213 4.876484 3.508572 28 C 13.222523 11.689684 11.193457 5.074366 2.595419 29 C 12.189889 10.802776 10.208495 4.228408 3.511463 30 C 10.863274 9.429307 8.868752 2.844578 4.834239 31 C 14.581290 13.095957 12.563955 6.476501 1.159762 32 H 2.150186 2.100315 3.130719 8.567097 16.168360 33 H 2.150064 3.227850 2.129033 7.351781 14.534712 34 H 5.858651 4.196505 4.460773 4.118006 11.197142 35 H 7.525545 6.969861 6.630007 5.385973 10.701989 36 H 6.038412 4.880160 4.040166 2.567092 9.721781 37 H 10.058934 8.031809 8.077718 3.349430 7.733118 38 H 11.856063 9.951391 9.788840 4.091344 5.632594 39 H 13.957273 12.177429 11.881203 5.839190 3.489400 40 H 12.506289 11.277512 10.587144 4.861119 3.494700 41 H 10.087045 8.804616 8.149028 2.476996 5.651108 42 H 3.931439 3.306557 2.067809 4.959036 12.153917 43 H 4.153169 2.800254 2.085415 5.121999 12.465123 11 12 13 14 15 11 C 0.000000 12 C 2.091586 0.000000 13 C 3.481272 2.536553 0.000000 14 C 4.057452 3.618686 1.517367 0.000000 15 C 4.666196 4.135045 2.687099 1.567305 0.000000 16 C 5.063857 5.061949 3.897251 2.592704 1.481672 17 C 5.818561 5.782728 4.998571 3.830192 2.452564 18 C 6.402500 5.934486 5.314470 4.372363 2.813617 19 C 5.868546 5.014829 4.515124 3.888739 2.429279 20 C 4.899426 3.931368 3.183381 2.685686 1.470882 21 C 5.481936 4.801263 2.597250 1.470679 1.583753 22 C 6.613959 6.183795 3.884504 2.622211 2.680966 23 C 8.508451 8.413332 6.088824 4.795913 4.886754 24 C 8.800190 8.387525 6.043699 4.837246 4.721655 25 C 10.199680 9.658819 7.324906 6.191356 5.951215 26 C 11.287033 10.875573 8.491665 7.335849 7.189918 27 C 12.578518 12.068572 9.699512 8.586545 8.358200 28 C 12.886750 12.178791 9.890587 8.853377 8.481371 29 C 11.955022 11.112860 8.915693 7.938894 7.468303 30 C 10.590813 9.809615 7.588732 6.569617 6.137691 31 C 14.283176 13.515517 11.251184 10.248408 9.837066 32 H 1.080212 3.135675 4.463650 4.873155 5.433742 33 H 3.149649 1.079608 2.875297 4.069201 4.445401 34 H 5.116273 5.462710 4.161311 2.761604 2.221099 35 H 7.467639 6.986938 6.346633 5.366585 3.802741 36 H 5.956035 4.900421 2.755441 2.180135 2.212600 37 H 9.281311 9.336635 7.032557 5.737024 5.863098 38 H 11.219320 10.987391 8.580500 7.390843 7.384862 39 H 13.431016 13.004145 10.606451 9.479000 9.306873 40 H 12.379671 11.393666 9.307442 8.418384 7.850059 41 H 9.914101 9.004405 6.890783 5.946723 5.409959 42 H 4.143621 2.664300 1.086638 2.175130 2.896614 43 H 3.907368 3.169772 1.093134 2.121880 3.557043 16 17 18 19 20 16 C 0.000000 17 C 1.345812 0.000000 18 C 2.414028 1.450760 0.000000 19 C 2.768349 2.377496 1.348630 0.000000 20 C 2.440247 2.730358 2.352750 1.335013 0.000000 21 C 2.639543 3.723367 4.038741 3.622351 2.644412 22 C 3.099484 4.119556 4.616666 4.557702 3.860308 23 C 4.744254 5.568538 6.277970 6.590539 6.123846 24 C 4.818953 5.516466 5.914493 6.107543 5.729488 25 C 6.057210 6.567105 6.768569 6.988073 6.773862 26 C 7.170078 7.679701 7.991517 8.308048 8.100226 27 C 8.360175 8.757317 8.932417 9.252233 9.147001 28 C 8.595368 8.874797 8.820812 9.061982 9.063372 29 C 7.701259 7.941215 7.737992 7.876003 7.907061 30 C 6.392454 6.737754 6.635730 6.749414 6.675549 31 C 9.952832 10.155913 10.015953 10.261481 10.336805 32 H 5.591545 6.275197 6.987642 6.606499 5.740843 33 H 5.543368 6.173203 6.079124 4.985701 3.953798 34 H 1.082035 2.111854 3.400022 3.850132 3.427968 35 H 3.307576 2.188637 1.088222 2.159512 3.328328 36 H 3.478690 4.374643 4.350332 3.676741 2.711906 37 H 5.571444 6.340654 7.138026 7.556665 7.133231 38 H 7.266450 7.867214 8.361868 8.730929 8.442225 39 H 9.243408 9.650236 9.896902 10.267456 10.154362 40 H 8.163467 8.301487 7.911336 7.973647 8.098534 41 H 5.803542 6.111433 5.854626 5.842123 5.786883 42 H 4.300745 5.242523 5.260897 4.254492 2.952392 43 H 4.686097 5.887085 6.295522 5.545396 4.216328 21 22 23 24 25 21 C 0.000000 22 C 1.476976 0.000000 23 C 3.888823 2.423492 0.000000 24 C 3.611655 2.217237 1.367355 0.000000 25 C 4.862966 3.588592 2.540239 1.475953 0.000000 26 C 6.093385 4.721912 3.030448 2.508824 1.400377 27 C 7.278418 5.974353 4.411939 3.780146 2.422077 28 C 7.449229 6.309548 5.211381 4.271161 2.795343 29 C 6.488430 5.520481 4.951033 3.765151 2.421864 30 C 5.128744 4.135333 3.768342 2.485673 1.399608 31 C 8.827441 7.727805 6.623061 5.706806 4.231003 32 H 6.306771 7.326761 9.050641 9.463183 10.891766 33 H 5.020328 6.470814 8.804767 8.617675 9.793839 34 H 2.969989 3.091490 4.326699 4.705558 6.036635 35 H 4.860533 5.241098 6.649102 6.195448 6.855383 36 H 1.085135 2.127494 4.477682 3.907259 4.942922 37 H 4.931503 3.482455 1.080076 2.211122 2.944424 38 H 6.289312 4.841810 2.739368 2.738352 2.162228 39 H 8.220229 6.866499 5.073839 4.654205 3.404845 40 H 6.948559 6.155885 5.890279 4.632571 3.404598 41 H 4.477718 3.740499 4.033535 2.677190 2.146656 42 H 2.756254 4.153197 6.489271 6.215253 7.364040 43 H 3.072473 4.107923 6.090591 6.138526 7.420922 26 27 28 29 30 26 C 0.000000 27 C 1.385644 0.000000 28 C 2.408257 1.399464 0.000000 29 C 2.787269 2.424565 1.398881 0.000000 30 C 2.412253 2.787516 2.408431 1.386283 0.000000 31 C 3.720640 2.454256 1.435660 2.454806 3.721579 32 H 11.920986 13.239031 13.616275 12.734785 11.360592 33 H 11.064526 12.188861 12.183832 11.048638 9.800891 34 H 7.005364 8.268649 8.677409 7.926634 6.598991 35 H 8.030998 8.849492 8.645322 7.573031 6.604340 36 H 6.248204 7.316045 7.314548 6.241420 4.954110 37 H 2.925224 4.255870 5.285685 5.305111 4.304887 38 H 1.084386 2.131537 3.384902 3.871495 3.401042 39 H 2.147258 1.083960 2.156502 3.406334 3.871460 40 H 3.871295 3.406462 2.155972 1.084033 2.147860 41 H 3.391532 3.870880 3.393072 2.145498 1.083402 42 H 8.609242 9.727993 9.768971 8.696872 7.430780 43 H 8.493122 9.715403 9.990889 9.103399 7.789454 31 32 33 34 35 31 C 0.000000 32 H 15.025841 0.000000 33 H 13.472489 4.165072 0.000000 34 H 10.066258 5.509354 6.088845 0.000000 35 H 9.750523 8.021672 7.077541 4.192880 0.000000 36 H 8.632093 6.878518 4.886539 3.978944 5.103157 37 H 6.626080 9.744718 9.782246 5.026850 7.449177 38 H 4.583782 11.783516 11.270436 6.941232 8.472947 39 H 2.674900 14.054147 13.161124 9.071391 9.801220 40 H 2.675951 13.201484 11.235051 8.511167 7.670167 41 H 4.597559 10.728829 8.928848 6.162970 5.855826 42 H 11.075959 5.192784 2.571042 4.778062 6.238463 43 H 11.352506 4.816055 3.520337 4.764718 7.309278 36 37 38 39 40 36 H 0.000000 37 H 5.550314 0.000000 38 H 6.588724 2.281893 0.000000 39 H 8.306986 4.710143 2.454989 0.000000 40 H 6.570438 6.322719 4.955492 4.301188 0.000000 41 H 4.172174 4.775427 4.294800 4.954827 2.476976 42 H 2.492374 7.496868 8.826526 10.685358 8.971795 43 H 3.210337 6.971330 8.503408 10.569711 9.555795 41 42 43 41 H 0.000000 42 H 6.632655 0.000000 43 H 7.185998 1.777237 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3247659 0.0642609 0.0619002 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.9173130340 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8831928414 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.002271 -0.000156 -0.000056 Rot= 1.000000 -0.000012 0.000038 -0.000029 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= 36645075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1807. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2383 1529. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3006. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 1808 1314. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31004492 A.U. after 10 cycles NFock= 10 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 -0.000034408 0.000077641 -0.000037949 2 9 0.000327590 0.000139377 0.000041917 3 9 0.000417391 0.000082573 -0.000080261 4 8 -0.000076534 -0.000012853 0.000209419 5 1 0.000063372 -0.000029249 -0.000123181 6 7 -0.000009068 -0.000041144 0.000425869 7 7 0.000057078 -0.000112719 -0.000259398 8 7 -0.000033724 0.000263172 0.000382799 9 7 0.000037113 -0.000031758 -0.000213002 10 7 0.000028247 0.000067678 -0.000047220 11 6 -0.000090148 -0.000082660 -0.000184480 12 6 0.000097571 0.000117098 -0.000440566 13 6 0.000221105 -0.000095335 -0.000081454 14 6 -0.000126682 0.000160798 0.000058261 15 6 -0.000156302 -0.000038707 0.000062265 16 6 0.000322611 -0.000036632 0.000075488 17 6 -0.000603838 -0.000050621 -0.000183950 18 6 0.000102464 -0.000074769 0.000117831 19 6 0.000138053 -0.000125314 -0.000210438 20 6 -0.000552260 0.000073951 0.000182221 21 6 0.000088157 -0.000049134 -0.000139327 22 6 0.000053218 0.000180434 0.000090202 23 6 0.000013005 -0.000143395 0.000070017 24 6 -0.000121412 -0.000068248 0.000044532 25 6 -0.000013720 -0.000160978 -0.000018717 26 6 -0.000049442 -0.000000164 0.000123015 27 6 0.000015475 -0.000164182 -0.000120367 28 6 0.000005279 0.000220099 0.000100934 29 6 0.000070460 -0.000094877 -0.000212174 30 6 -0.000002752 0.000308701 0.000121876 31 6 -0.000038709 -0.000206943 -0.000011734 32 1 -0.000001685 -0.000004325 0.000015394 33 1 -0.000027181 0.000001167 0.000023822 34 1 -0.000025283 0.000014211 0.000082926 35 1 -0.000046669 -0.000009868 0.000027552 36 1 0.000018124 -0.000037196 -0.000003844 37 1 -0.000009964 0.000039176 0.000063921 38 1 0.000008105 0.000002230 0.000000594 39 1 -0.000002388 -0.000011532 0.000005098 40 1 0.000001249 0.000028145 0.000004880 41 1 -0.000008666 -0.000022409 0.000026122 42 1 0.000045272 -0.000062717 -0.000000559 43 1 -0.000100105 -0.000008722 0.000011668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000603838 RMS 0.000147866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000426405 RMS 0.000072547 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= -3.63D-06 DEPred=-4.38D-06 R= 8.28D-01 TightC=F SS= 1.41D+00 RLast= 1.50D-02 DXNew= 3.1132D-01 4.5078D-02 Trust test= 8.28D-01 RLast= 1.50D-02 DXMaxT set to 1.85D-01 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00246 0.00955 0.01088 0.01095 0.01122 Eigenvalues --- 0.01447 0.01577 0.01612 0.01646 0.01679 Eigenvalues --- 0.01787 0.01822 0.01864 0.01987 0.02094 Eigenvalues --- 0.02104 0.02111 0.02153 0.02158 0.02185 Eigenvalues --- 0.02187 0.02188 0.02213 0.02213 0.02217 Eigenvalues --- 0.02253 0.02381 0.02410 0.02475 0.02502 Eigenvalues --- 0.02536 0.02555 0.02562 0.02725 0.02903 Eigenvalues --- 0.04133 0.04590 0.05030 0.05539 0.06328 Eigenvalues --- 0.06533 0.09166 0.09187 0.10878 0.12635 Eigenvalues --- 0.12823 0.15731 0.15833 0.15990 0.15999 Eigenvalues --- 0.16000 0.16000 0.16003 0.16004 0.16153 Eigenvalues --- 0.16383 0.17455 0.17841 0.20460 0.20824 Eigenvalues --- 0.21927 0.22436 0.22906 0.23204 0.23291 Eigenvalues --- 0.23778 0.24150 0.24211 0.24516 0.24645 Eigenvalues --- 0.24875 0.24977 0.24999 0.25582 0.25782 Eigenvalues --- 0.27519 0.29869 0.30516 0.30619 0.31790 Eigenvalues --- 0.32250 0.33272 0.33739 0.34470 0.34947 Eigenvalues --- 0.34963 0.35092 0.35216 0.35310 0.35374 Eigenvalues --- 0.35396 0.35420 0.35435 0.35598 0.35721 Eigenvalues --- 0.35908 0.35931 0.36124 0.36827 0.40349 Eigenvalues --- 0.41901 0.41981 0.42534 0.45778 0.46233 Eigenvalues --- 0.46796 0.47115 0.47958 0.48845 0.49308 Eigenvalues --- 0.50058 0.50110 0.51284 0.52434 0.54016 Eigenvalues --- 0.54348 0.56029 0.56772 0.57935 0.60963 Eigenvalues --- 0.62357 0.64363 1.28289 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.23027870D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.43109 -0.08703 -0.12009 -0.36132 0.05175 RFO-DIIS coefs: -0.05708 0.14267 Iteration 1 RMS(Cart)= 0.00408400 RMS(Int)= 0.00000489 Iteration 2 RMS(Cart)= 0.00000707 RMS(Int)= 0.00000252 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29279 0.00004 -0.00025 0.00018 -0.00008 3.29271 R2 3.24025 0.00003 0.00038 -0.00019 0.00019 3.24044 R3 2.53742 -0.00036 -0.00046 -0.00005 -0.00051 2.53691 R4 2.55033 0.00043 0.00075 0.00008 0.00083 2.55116 R5 1.84766 0.00014 0.00145 -0.00085 0.00059 1.84825 R6 2.60140 0.00003 -0.00052 0.00019 -0.00033 2.60107 R7 2.55980 -0.00003 -0.00072 0.00046 -0.00026 2.55954 R8 2.49947 -0.00021 -0.00094 0.00040 -0.00054 2.49893 R9 2.55922 0.00028 -0.00009 0.00045 0.00036 2.55959 R10 2.49670 -0.00005 0.00026 -0.00024 0.00002 2.49672 R11 2.53310 0.00019 0.00067 -0.00024 0.00044 2.53354 R12 2.74601 0.00003 -0.00044 0.00030 -0.00014 2.74587 R13 2.45971 -0.00014 -0.00034 0.00007 -0.00026 2.45945 R14 2.60163 0.00017 -0.00071 0.00076 0.00005 2.60168 R15 2.19163 -0.00002 -0.00022 0.00013 -0.00009 2.19155 R16 2.04130 -0.00001 0.00022 -0.00017 0.00005 2.04135 R17 2.04016 -0.00001 0.00030 -0.00023 0.00007 2.04024 R18 2.86741 0.00017 0.00001 0.00038 0.00038 2.86779 R19 2.05345 -0.00004 0.00030 -0.00028 0.00002 2.05347 R20 2.06572 -0.00005 0.00073 -0.00063 0.00009 2.06582 R21 2.96178 0.00000 0.00117 -0.00034 0.00083 2.96261 R22 2.77918 -0.00008 -0.00009 -0.00038 -0.00047 2.77872 R23 2.79995 -0.00011 -0.00042 -0.00030 -0.00073 2.79923 R24 2.77957 0.00001 -0.00045 -0.00009 -0.00054 2.77902 R25 2.99286 -0.00006 0.00119 -0.00038 0.00081 2.99367 R26 2.54322 0.00018 0.00021 0.00018 0.00038 2.54360 R27 2.04475 -0.00000 0.00014 -0.00012 0.00002 2.04477 R28 2.74154 -0.00004 -0.00094 0.00011 -0.00082 2.74072 R29 2.54854 0.00004 0.00048 0.00013 0.00061 2.54915 R30 2.05644 0.00004 0.00036 -0.00012 0.00024 2.05668 R31 2.52281 -0.00017 0.00040 -0.00007 0.00032 2.52313 R32 2.79108 0.00000 -0.00008 0.00007 -0.00001 2.79107 R33 2.05061 -0.00002 0.00040 -0.00033 0.00007 2.05068 R34 2.58393 -0.00003 0.00008 -0.00009 -0.00001 2.58392 R35 2.04105 0.00000 0.00031 -0.00020 0.00011 2.04116 R36 2.78915 -0.00004 -0.00008 -0.00003 -0.00011 2.78903 R37 2.64633 0.00002 -0.00039 0.00031 -0.00008 2.64625 R38 2.64488 0.00019 -0.00051 0.00069 0.00018 2.64506 R39 2.61849 -0.00015 0.00021 -0.00042 -0.00020 2.61828 R40 2.04919 -0.00000 0.00049 -0.00035 0.00015 2.04934 R41 2.64460 0.00012 -0.00038 0.00049 0.00011 2.64471 R42 2.04839 0.00001 0.00034 -0.00021 0.00013 2.04852 R43 2.64350 0.00007 -0.00029 0.00032 0.00003 2.64353 R44 2.71300 -0.00010 0.00046 -0.00052 -0.00006 2.71295 R45 2.61969 -0.00018 0.00030 -0.00052 -0.00022 2.61947 R46 2.04853 0.00003 0.00030 -0.00014 0.00016 2.04868 R47 2.04733 -0.00003 0.00033 -0.00031 0.00002 2.04735 A1 1.55356 0.00009 -0.00082 0.00093 0.00011 1.55367 A2 1.86523 -0.00003 -0.00000 -0.00062 -0.00062 1.86461 A3 1.79320 0.00024 -0.00050 0.00103 0.00053 1.79373 A4 1.79301 0.00009 -0.00053 0.00068 0.00014 1.79316 A5 1.90996 -0.00015 -0.00041 0.00014 -0.00027 1.90969 A6 2.09681 0.00010 0.00015 -0.00015 0.00001 2.09682 A7 2.27618 0.00005 0.00026 0.00003 0.00029 2.27647 A8 1.94995 0.00003 0.00012 0.00001 0.00013 1.95008 A9 2.00146 -0.00014 0.00085 -0.00112 -0.00027 2.00119 A10 2.15806 0.00008 -0.00076 0.00088 0.00012 2.15818 A11 2.12366 0.00005 -0.00009 0.00024 0.00015 2.12382 A12 1.92711 -0.00005 0.00060 -0.00073 -0.00013 1.92698 A13 2.21178 0.00005 -0.00091 0.00089 -0.00002 2.21176 A14 2.14429 -0.00001 0.00030 -0.00016 0.00014 2.14444 A15 1.92662 0.00011 0.00030 -0.00015 0.00014 1.92677 A16 1.88749 -0.00009 -0.00062 0.00055 -0.00007 1.88741 A17 1.90512 0.00005 -0.00023 0.00037 0.00014 1.90526 A18 1.95892 0.00000 -0.00065 0.00070 0.00005 1.95897 A19 1.87859 -0.00009 0.00058 -0.00100 -0.00042 1.87818 A20 1.90660 0.00002 0.00065 -0.00048 0.00017 1.90676 A21 1.97647 -0.00001 -0.00060 0.00023 -0.00036 1.97611 A22 2.00947 -0.00007 0.00127 -0.00130 -0.00003 2.00943 A23 2.00620 -0.00005 0.00011 -0.00000 0.00011 2.00631 A24 2.11478 0.00009 -0.00099 0.00075 -0.00024 2.11454 A25 2.10708 0.00004 0.00044 0.00017 0.00061 2.10769 A26 2.03282 -0.00003 -0.00077 -0.00020 -0.00096 2.03186 A27 2.16807 0.00001 -0.00048 0.00013 -0.00035 2.16772 A28 1.94567 0.00002 0.00116 -0.00016 0.00100 1.94667 A29 2.07408 -0.00005 0.00010 -0.00023 -0.00013 2.07395 A30 2.09232 0.00005 -0.00048 0.00057 0.00009 2.09241 A31 2.09859 0.00004 -0.00078 0.00058 -0.00021 2.09838 A32 2.08145 -0.00002 0.00088 -0.00057 0.00032 2.08177 A33 2.10302 -0.00002 -0.00012 -0.00001 -0.00012 2.10290 A34 2.10958 0.00011 -0.00029 0.00044 0.00015 2.10973 A35 2.07543 0.00002 -0.00031 0.00018 -0.00012 2.07530 A36 2.08236 -0.00013 0.00039 -0.00044 -0.00006 2.08230 A37 2.02845 0.00005 0.00222 -0.00054 0.00169 2.03014 A38 2.06626 -0.00005 -0.00100 0.00015 -0.00083 2.06543 A39 2.17208 0.00001 -0.00123 0.00063 -0.00059 2.17149 A40 2.13790 0.00001 -0.00242 0.00056 -0.00187 2.13603 A41 2.06531 -0.00006 -0.00086 -0.00001 -0.00085 2.06446 A42 2.11943 0.00005 -0.00065 0.00016 -0.00048 2.11895 A43 2.09204 0.00001 0.00160 -0.00010 0.00149 2.09354 A44 2.19290 -0.00005 0.00034 -0.00038 -0.00004 2.19286 A45 2.02926 0.00001 0.00076 -0.00068 0.00008 2.02934 A46 2.13403 -0.00009 -0.00003 -0.00059 -0.00063 2.13340 A47 1.93048 0.00005 -0.00110 0.00094 -0.00016 1.93031 A48 1.94351 0.00003 -0.00031 0.00060 0.00028 1.94380 A49 1.99235 -0.00006 0.00062 -0.00069 -0.00007 1.99228 A50 2.19647 -0.00008 0.00012 -0.00029 -0.00017 2.19630 A51 2.09428 0.00014 -0.00075 0.00098 0.00023 2.09451 A52 1.93231 -0.00010 0.00063 -0.00082 -0.00019 1.93212 A53 2.10196 0.00013 -0.00005 0.00058 0.00053 2.10249 A54 2.24887 -0.00003 -0.00059 0.00024 -0.00035 2.24852 A55 1.99654 0.00004 -0.00056 0.00059 0.00003 1.99658 A56 2.07757 0.00003 -0.00026 0.00026 -0.00000 2.07757 A57 2.20902 -0.00007 0.00082 -0.00084 -0.00003 2.20900 A58 2.11910 -0.00006 0.00069 -0.00071 -0.00001 2.11909 A59 2.08755 0.00002 -0.00029 0.00024 -0.00005 2.08751 A60 2.07653 0.00004 -0.00041 0.00047 0.00006 2.07658 A61 2.10783 -0.00001 0.00025 -0.00026 -0.00001 2.10782 A62 2.10191 0.00000 -0.00050 0.00038 -0.00012 2.10179 A63 2.07338 0.00001 0.00024 -0.00011 0.00013 2.07351 A64 2.08906 -0.00001 0.00051 -0.00040 0.00011 2.08916 A65 2.09969 0.00000 0.00044 -0.00033 0.00011 2.09980 A66 2.09442 0.00001 -0.00095 0.00073 -0.00022 2.09421 A67 2.09601 0.00002 -0.00107 0.00084 -0.00022 2.09578 A68 2.09284 -0.00006 0.00046 -0.00042 0.00004 2.09288 A69 2.09433 0.00004 0.00061 -0.00042 0.00019 2.09451 A70 2.08924 0.00001 0.00082 -0.00058 0.00024 2.08948 A71 2.09431 -0.00000 -0.00099 0.00071 -0.00028 2.09403 A72 2.09964 -0.00000 0.00017 -0.00013 0.00003 2.09967 A73 2.10769 -0.00005 -0.00010 -0.00008 -0.00018 2.10751 A74 2.07890 0.00002 -0.00065 0.00057 -0.00008 2.07883 A75 2.09660 0.00002 0.00075 -0.00049 0.00025 2.09685 A76 3.13909 0.00019 -0.00141 0.00295 0.00154 3.14063 A77 3.14169 -0.00000 0.00002 -0.00015 -0.00014 3.14155 D1 0.00868 -0.00005 0.00057 -0.00144 -0.00087 0.00781 D2 3.13574 -0.00004 0.00046 -0.00157 -0.00111 3.13463 D3 -0.00966 0.00005 -0.00050 0.00144 0.00094 -0.00873 D4 3.12214 0.00001 -0.00095 0.00106 0.00011 3.12225 D5 -0.85446 -0.00000 -0.00262 0.00092 -0.00170 -0.85616 D6 1.68421 0.00006 -0.00344 0.00073 -0.00271 1.68150 D7 2.90848 0.00000 -0.00273 0.00031 -0.00242 2.90606 D8 -0.00774 -0.00002 0.00009 -0.00070 -0.00060 -0.00834 D9 3.13407 0.00000 -0.00008 0.00025 0.00017 3.13423 D10 0.00706 0.00000 0.00026 0.00006 0.00032 0.00738 D11 -3.13107 0.00001 0.00250 -0.00142 0.00109 -3.12999 D12 -0.00037 -0.00002 0.00053 -0.00092 -0.00039 -0.00076 D13 3.12060 0.00000 0.00039 0.00028 0.00067 3.12127 D14 0.00514 0.00002 -0.00039 0.00101 0.00062 0.00576 D15 -3.13666 0.00000 -0.00022 0.00009 -0.00013 -3.13680 D16 -0.00447 0.00001 -0.00052 0.00056 0.00004 -0.00443 D17 3.13382 0.00000 -0.00266 0.00197 -0.00069 3.13313 D18 -3.12263 -0.00002 -0.00036 -0.00079 -0.00115 -3.12379 D19 0.01566 -0.00002 -0.00250 0.00062 -0.00189 0.01377 D20 -0.83024 -0.00003 -0.00007 -0.00167 -0.00174 -0.83198 D21 -2.97941 -0.00005 0.00096 -0.00280 -0.00184 -2.98125 D22 1.23126 -0.00005 0.00067 -0.00275 -0.00208 1.22918 D23 2.28580 -0.00001 -0.00025 -0.00019 -0.00043 2.28537 D24 0.13663 -0.00003 0.00078 -0.00132 -0.00054 0.13609 D25 -1.93588 -0.00002 0.00049 -0.00127 -0.00077 -1.93666 D26 -0.00511 0.00003 -0.00047 0.00101 0.00054 -0.00457 D27 -3.13310 0.00003 -0.00038 0.00115 0.00077 -3.13232 D28 -0.00266 0.00000 0.00007 0.00014 0.00021 -0.00245 D29 -3.13426 -0.00001 0.00049 -0.00082 -0.00033 -3.13459 D30 1.16678 0.00009 0.00256 -0.00071 0.00185 1.16864 D31 -1.33135 0.00009 0.00257 0.00029 0.00285 -1.32849 D32 -2.63595 0.00004 0.00251 -0.00012 0.00239 -2.63356 D33 -3.00939 0.00006 0.00153 0.00036 0.00189 -3.00750 D34 0.77566 0.00006 0.00154 0.00136 0.00289 0.77855 D35 -0.52894 0.00001 0.00148 0.00095 0.00243 -0.52651 D36 -0.91091 0.00002 0.00233 -0.00047 0.00186 -0.90906 D37 2.87414 0.00002 0.00233 0.00052 0.00286 2.87700 D38 1.56954 -0.00002 0.00228 0.00011 0.00239 1.57193 D39 -0.03125 0.00001 -0.00072 0.00070 -0.00002 -0.03127 D40 -2.58722 0.00001 -0.00093 0.00120 0.00027 -2.58695 D41 2.45564 0.00003 -0.00137 0.00022 -0.00115 2.45449 D42 -0.10033 0.00003 -0.00158 0.00072 -0.00086 -0.10119 D43 0.07608 -0.00002 -0.00154 0.00090 -0.00064 0.07543 D44 2.66974 -0.00001 0.00007 0.00007 0.00014 2.66989 D45 -2.39392 0.00001 -0.00125 0.00022 -0.00103 -2.39495 D46 0.19974 0.00002 0.00037 -0.00061 -0.00024 0.19950 D47 -2.91838 0.00001 0.00341 0.00058 0.00399 -2.91439 D48 0.24058 0.00002 0.00401 0.00064 0.00465 0.24524 D49 -0.29018 0.00002 0.00315 0.00024 0.00339 -0.28679 D50 2.86879 0.00003 0.00375 0.00030 0.00405 2.87283 D51 2.25580 0.00006 0.00419 0.00074 0.00493 2.26073 D52 -0.86842 0.00007 0.00479 0.00080 0.00559 -0.86283 D53 0.09154 -0.00004 -0.00423 -0.00189 -0.00612 0.08543 D54 3.11361 -0.00004 -0.00321 -0.00143 -0.00464 3.10897 D55 -2.48946 -0.00003 -0.00390 -0.00139 -0.00529 -2.49475 D56 0.53262 -0.00003 -0.00288 -0.00093 -0.00382 0.52880 D57 1.25475 -0.00004 -0.00519 -0.00158 -0.00677 1.24798 D58 -2.00636 -0.00004 -0.00417 -0.00112 -0.00530 -2.01166 D59 -0.21564 -0.00000 -0.00173 0.00015 -0.00157 -0.21721 D60 -2.55843 -0.00003 0.00021 -0.00133 -0.00112 -2.55956 D61 2.27983 0.00003 -0.00001 0.00041 0.00040 2.28023 D62 -0.06297 0.00000 0.00192 -0.00107 0.00085 -0.06212 D63 3.13507 -0.00001 0.00099 -0.00155 -0.00055 3.13452 D64 -0.19872 0.00000 -0.00032 -0.00045 -0.00077 -0.19949 D65 -0.02411 -0.00002 0.00039 -0.00161 -0.00122 -0.02533 D66 2.92528 -0.00001 -0.00092 -0.00051 -0.00143 2.92385 D67 -2.83354 0.00004 -0.00334 0.00212 -0.00122 -2.83475 D68 0.49287 0.00001 -0.00332 0.00069 -0.00262 0.49025 D69 0.49647 0.00002 -0.00205 0.00101 -0.00104 0.49543 D70 -2.46031 -0.00002 -0.00203 -0.00042 -0.00244 -2.46275 D71 -0.25838 -0.00007 0.00212 -0.00179 0.00034 -0.25804 D72 2.68588 -0.00004 0.00216 -0.00033 0.00183 2.68771 D73 2.75170 0.00005 0.00156 0.00215 0.00372 2.75541 D74 -0.26658 0.00005 0.00053 0.00169 0.00221 -0.26437 D75 -0.07553 0.00001 0.00457 -0.00101 0.00356 -0.07197 D76 3.05075 0.00002 0.00447 -0.00117 0.00330 3.05405 D77 1.25384 -0.00002 0.00500 -0.00151 0.00349 1.25732 D78 -1.90307 -0.00001 0.00490 -0.00167 0.00323 -1.89984 D79 -2.69171 0.00001 0.00275 0.00011 0.00285 -2.68886 D80 0.43456 0.00002 0.00264 -0.00005 0.00259 0.43716 D81 0.00915 -0.00004 0.00036 -0.00122 -0.00086 0.00829 D82 3.13986 -0.00002 -0.00010 -0.00017 -0.00027 3.13958 D83 -3.12160 -0.00000 0.00086 -0.00081 0.00005 -3.12155 D84 0.00910 0.00001 0.00039 0.00025 0.00064 0.00974 D85 -2.95613 0.00001 0.00054 0.00054 0.00107 -2.95506 D86 0.18599 0.00001 0.00062 0.00056 0.00118 0.18717 D87 0.19680 -0.00001 0.00102 -0.00057 0.00046 0.19726 D88 -2.94427 -0.00001 0.00111 -0.00054 0.00057 -2.94370 D89 -3.13244 0.00000 0.00027 -0.00002 0.00024 -3.13220 D90 0.02150 0.00000 0.00062 -0.00023 0.00039 0.02189 D91 0.00863 0.00000 0.00018 -0.00005 0.00013 0.00876 D92 -3.12062 0.00000 0.00053 -0.00025 0.00028 -3.12034 D93 3.13434 -0.00000 -0.00033 0.00009 -0.00023 3.13410 D94 -0.00611 -0.00000 -0.00048 0.00013 -0.00036 -0.00647 D95 -0.00674 -0.00000 -0.00024 0.00012 -0.00012 -0.00687 D96 3.13600 -0.00000 -0.00040 0.00015 -0.00025 3.13575 D97 -0.00468 -0.00000 0.00001 -0.00002 -0.00001 -0.00469 D98 -3.14009 -0.00000 0.00009 -0.00010 -0.00001 -3.14010 D99 3.12477 -0.00000 -0.00033 0.00018 -0.00015 3.12461 D100 -0.01065 -0.00000 -0.00026 0.00010 -0.00015 -0.01080 D101 -0.00126 -0.00000 -0.00015 0.00002 -0.00013 -0.00139 D102 -3.13939 -0.00000 -0.00005 -0.00012 -0.00017 -3.13956 D103 3.13417 -0.00000 -0.00023 0.00010 -0.00013 3.13405 D104 -0.00395 -0.00000 -0.00012 -0.00005 -0.00017 -0.00413 D105 0.00312 0.00000 0.00009 0.00004 0.00014 0.00325 D106 -3.14012 0.00000 0.00017 -0.00009 0.00007 -3.14005 D107 3.14124 0.00000 -0.00001 0.00019 0.00018 3.14142 D108 -0.00200 0.00000 0.00007 0.00005 0.00012 -0.00188 D109 0.00094 -0.00000 0.00011 -0.00012 -0.00001 0.00093 D110 3.14138 0.00000 0.00026 -0.00015 0.00011 3.14149 D111 -3.13900 0.00000 0.00003 0.00002 0.00005 -3.13895 D112 0.00143 0.00000 0.00019 -0.00001 0.00018 0.00161 Item Value Threshold Converged? Maximum Force 0.000426 0.000002 NO RMS Force 0.000073 0.000001 NO Maximum Displacement 0.017430 0.000006 NO RMS Displacement 0.004084 0.000004 NO Predicted change in Energy=-4.398453D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.693866 5.257028 7.291993 2 9 0 -1.109565 8.024537 3.912951 3 9 0 3.900057 9.705989 3.974474 4 8 0 3.118036 5.638481 4.846364 5 1 0 3.294472 5.420434 3.909395 6 7 0 5.267009 7.447756 0.931977 7 7 0 4.382930 6.034261 2.446514 8 7 0 4.975290 7.081738 3.068205 9 7 0 2.055960 7.509812 8.466426 10 7 0 -0.504310 9.399097 15.388612 11 6 0 4.581942 6.303506 1.168432 12 6 0 5.491338 7.911215 2.149991 13 6 0 4.954069 7.176662 4.517996 14 6 0 3.552049 6.929695 5.043704 15 6 0 2.440107 8.029636 4.936293 16 6 0 1.077232 7.558159 4.597925 17 6 0 0.127541 8.438274 4.230173 18 6 0 0.368492 9.857565 4.406238 19 6 0 1.656328 10.256082 4.357852 20 6 0 2.674595 9.397317 4.449350 21 6 0 3.097920 7.552213 6.296066 22 6 0 2.317516 6.882750 7.356364 23 6 0 1.040229 5.477080 8.861949 24 6 0 1.331659 6.726005 9.336184 25 6 0 0.938530 7.283397 10.645010 26 6 0 0.399590 6.472569 11.651510 27 6 0 0.024771 7.011928 12.871474 28 6 0 0.191132 8.381859 13.104448 29 6 0 0.735087 9.201254 12.109656 30 6 0 1.104460 8.651082 10.892145 31 6 0 -0.193358 8.945106 14.367758 32 1 0 4.220149 5.650195 0.387918 33 1 0 6.007704 8.823392 2.408716 34 1 0 0.850429 6.502348 4.666127 35 1 0 -0.457593 10.484879 4.735734 36 1 0 3.735651 8.329110 6.705122 37 1 0 0.476889 4.686930 9.336293 38 1 0 0.279102 5.406639 11.492338 39 1 0 -0.390391 6.377101 13.645912 40 1 0 0.864564 10.261987 12.292387 41 1 0 1.526319 9.279365 10.116854 42 1 0 5.331897 8.156138 4.798485 43 1 0 5.605306 6.405427 4.937683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.190016 0.000000 3 F 5.972141 5.284636 0.000000 4 O 2.855673 4.943393 4.232773 0.000000 5 H 3.745746 5.116338 4.328620 0.978052 0.000000 6 N 7.616853 7.062548 4.028022 4.818089 4.106818 7 N 5.595876 6.023216 4.006172 2.741511 1.923940 8 N 5.651345 6.215137 2.977271 2.948598 2.508522 9 N 2.566212 5.569526 5.329307 4.211263 5.163908 10 N 9.356492 11.573527 12.238266 11.764464 12.729215 11 C 6.850847 6.548862 4.462704 4.014033 3.154405 12 C 6.921394 6.833213 3.013657 4.250684 3.758419 13 C 4.691373 6.152449 2.793537 2.417611 2.491785 14 C 3.362361 4.920155 2.995357 1.376424 1.905485 15 C 3.713967 3.694242 2.422129 2.487026 2.931279 16 C 3.596310 2.338542 3.601417 2.812787 3.155962 17 C 4.684917 1.342475 3.988027 4.142656 4.386310 18 C 5.590094 2.405822 3.561088 5.055134 5.338197 19 C 5.796649 3.581605 2.341773 4.868005 5.125244 20 C 5.117074 4.061048 1.350016 3.805668 4.060960 21 C 2.868992 4.858524 3.266797 2.400918 3.206136 22 C 1.742428 4.990557 4.681057 2.913612 3.869678 23 C 1.714767 5.966886 7.067509 4.524185 5.441747 24 C 2.543188 6.087464 6.650180 4.953012 5.916687 25 C 3.989916 7.075634 7.689970 6.409391 7.374931 26 C 4.707237 8.035636 9.035770 7.375341 8.332327 27 C 6.082447 9.086651 10.071366 8.709595 9.671746 28 C 6.768117 9.289946 9.943131 9.180895 10.146416 29 C 6.299686 8.483712 8.743739 8.433694 9.385591 30 C 4.982780 7.348715 7.535407 7.048526 7.999503 31 C 8.199389 10.535173 11.196220 10.609243 11.574352 32 H 7.362265 6.816833 5.423588 4.592661 3.648352 33 H 7.427957 7.318224 2.769973 4.943275 4.603671 34 H 3.026117 2.593436 4.476821 2.433269 2.777864 35 H 6.204327 2.674943 4.491692 6.023698 6.356842 36 H 3.735103 5.600455 3.062558 3.328050 4.058464 37 H 2.446468 6.562705 8.102971 5.295335 6.158574 38 H 4.434731 8.138114 9.386906 7.230648 8.160495 39 H 6.780189 9.897564 11.091715 9.501929 10.454338 40 H 7.123293 8.894848 8.871924 9.049762 9.980964 41 H 4.918039 6.856449 6.598899 6.600581 7.519991 42 H 5.278039 6.503377 2.265214 3.352919 3.525005 43 H 4.707543 6.982914 3.837884 2.604430 2.714322 6 7 8 9 10 6 N 0.000000 7 N 2.252418 0.000000 8 N 2.186902 1.354474 0.000000 9 N 8.190397 6.620528 6.151953 0.000000 10 N 15.687898 14.237456 13.681688 7.618467 0.000000 11 C 1.354450 1.321208 2.090336 7.816423 15.416425 12 C 1.322374 2.199876 1.340692 7.201410 14.608993 13 C 3.609841 2.433581 1.453049 4.909188 12.365412 14 C 4.485060 2.870115 2.439534 3.780192 11.382843 15 C 4.936042 3.735651 3.288680 3.588819 10.945135 16 C 5.568267 4.228294 4.214484 3.990683 11.060256 17 C 6.186547 5.202793 5.166337 4.746228 11.217538 18 C 6.470946 5.879956 5.542395 4.984438 11.026536 19 C 5.714922 5.376927 4.770237 4.958032 11.272996 20 C 4.784695 4.270820 3.544385 4.481326 11.391790 21 C 5.786994 4.332953 3.763635 2.407892 9.952961 22 C 7.091649 5.393746 5.048927 1.301483 8.877596 23 C 9.199657 7.255474 7.185200 2.306544 7.769501 24 C 9.307985 7.566791 7.258798 1.376751 6.866446 25 C 10.635119 8.979954 8.587437 2.458890 5.390708 26 C 11.813176 10.039475 9.745832 3.736869 4.831928 27 C 13.046938 11.341481 10.982559 4.876276 3.509200 28 C 13.221426 11.690763 11.193956 5.074376 2.595346 29 C 12.188255 10.803375 10.208795 4.228333 3.510954 30 C 10.861849 9.429995 8.869059 2.844638 4.833826 31 C 14.580050 13.097003 12.564512 6.476513 1.159716 32 H 2.150150 2.100433 3.131053 8.567624 16.167733 33 H 2.149828 3.228091 2.129357 7.351029 14.533253 34 H 5.860363 4.198136 4.461337 4.112246 11.189198 35 H 7.514237 6.962700 6.624066 5.393240 10.708170 36 H 6.037470 4.880682 4.039778 2.568035 9.722403 37 H 10.059818 8.033774 8.078344 3.349448 7.732906 38 H 11.856079 9.953002 9.789084 4.091052 5.633330 39 H 13.956955 12.179025 11.881705 5.839070 3.490335 40 H 12.504412 11.278023 10.587615 4.861262 3.493566 41 H 10.085114 8.804831 8.149136 2.477044 5.650594 42 H 3.931398 3.306761 2.067697 4.960171 12.155536 43 H 4.152899 2.799624 2.085489 5.125383 12.470420 11 12 13 14 15 11 C 0.000000 12 C 2.091695 0.000000 13 C 3.481444 2.536863 0.000000 14 C 4.058389 3.619088 1.517570 0.000000 15 C 4.665165 4.133705 2.687479 1.567744 0.000000 16 C 5.061479 5.059779 3.896382 2.591989 1.481287 17 C 5.811471 5.777134 4.996987 3.829478 2.452255 18 C 6.392800 5.926423 5.312932 4.371936 2.813161 19 C 5.861269 5.008029 4.514817 3.889602 2.430219 20 C 4.896331 3.928053 3.183084 2.685580 1.470595 21 C 5.482173 4.800757 2.597664 1.470433 1.584182 22 C 6.614654 6.183624 3.885117 2.621960 2.680880 23 C 8.509813 8.413547 6.089060 4.795657 4.887327 24 C 8.800853 8.387432 6.044823 4.837046 4.720926 25 C 10.200008 9.658549 7.326408 6.191141 5.949878 26 C 11.287850 10.875406 8.492706 7.335535 7.189040 27 C 12.578985 12.068235 9.700810 8.586178 8.356834 28 C 12.886707 12.178416 9.892686 8.853256 8.479428 29 C 11.954313 11.112203 8.918076 7.938699 7.465715 30 C 10.590307 9.809045 7.590994 6.569485 6.135334 31 C 14.282988 13.515123 11.253498 10.248314 9.834925 32 H 1.080237 3.135767 4.463886 4.874404 5.433048 33 H 3.149750 1.079648 2.875922 4.069335 4.443697 34 H 5.118359 5.463871 4.161310 2.761149 2.220962 35 H 7.456973 6.978510 6.346479 5.367626 3.803302 36 H 5.956024 4.899622 2.756121 2.179996 2.212888 37 H 9.283250 9.337219 7.032773 5.736980 5.864120 38 H 11.220599 10.987255 8.580778 7.390316 7.384563 39 H 13.431940 13.004016 10.607610 9.478722 9.305914 40 H 12.378645 11.393041 9.310448 8.418442 7.847155 41 H 9.912963 9.003562 6.893334 5.946544 5.406944 42 H 4.143906 2.664569 1.086647 2.175351 2.897834 43 H 3.907034 3.170428 1.093184 2.121783 3.557604 16 17 18 19 20 16 C 0.000000 17 C 1.346016 0.000000 18 C 2.413779 1.450325 0.000000 19 C 2.769797 2.378637 1.348954 0.000000 20 C 2.440521 2.730437 2.351977 1.335184 0.000000 21 C 2.639489 3.725073 4.041767 3.625710 2.644612 22 C 3.098947 4.121737 4.620765 4.561536 3.860218 23 C 4.744909 5.572702 6.284364 6.595856 6.124576 24 C 4.817501 5.518434 5.919352 6.111517 5.728920 25 C 6.054913 6.568225 6.773002 6.991455 6.772650 26 C 7.168735 7.682073 7.997070 8.312148 8.099438 27 C 8.358090 8.758830 8.937338 9.255716 9.145700 28 C 8.592124 8.874681 8.824285 9.064350 9.061427 29 C 7.696943 7.939615 7.740011 7.877297 7.904455 30 C 6.388461 6.736581 6.638090 6.751116 6.673215 31 C 9.949254 10.155317 10.018988 10.263440 10.334624 32 H 5.589491 6.267835 6.977401 6.599072 5.738021 33 H 5.541029 6.167847 6.071270 4.978574 3.950088 34 H 1.082048 2.111974 3.399601 3.851626 3.428617 35 H 3.307623 2.187822 1.088350 2.159585 3.327974 36 H 3.478770 4.376728 4.354171 3.680554 2.712087 37 H 5.572836 6.345636 7.145115 7.562500 7.134415 38 H 7.266291 7.871011 8.368485 8.735831 8.442013 39 H 9.242017 9.652606 9.902580 10.271494 10.153452 40 H 8.158472 8.298700 7.912079 7.973943 8.095499 41 H 5.798519 6.108766 5.855426 5.842686 5.783862 42 H 4.301160 5.242890 5.261568 4.256022 2.953586 43 H 4.684836 5.885487 6.294753 5.546006 4.216509 21 22 23 24 25 21 C 0.000000 22 C 1.476971 0.000000 23 C 3.888962 2.423665 0.000000 24 C 3.611733 2.217244 1.367349 0.000000 25 C 4.862977 3.588497 2.540163 1.475894 0.000000 26 C 6.093225 4.721754 3.030358 2.508728 1.400335 27 C 7.278197 5.974095 4.411713 3.779945 2.421940 28 C 7.449281 6.309461 5.211286 4.271120 2.795363 29 C 6.488462 5.520265 4.950776 3.764957 2.421725 30 C 5.128874 4.135245 3.768303 2.485670 1.399704 31 C 8.827507 7.727706 6.622905 5.706735 4.230993 32 H 6.307399 7.327922 9.052682 9.464259 10.892397 33 H 5.019385 6.470147 8.804421 8.617090 9.793092 34 H 2.968187 3.087787 4.323438 4.700111 6.030327 35 H 4.865886 5.248264 6.659367 6.204410 6.864269 36 H 1.085172 2.127717 4.477865 3.907890 4.943695 37 H 4.931798 3.482765 1.080136 2.210986 2.944061 38 H 6.288916 4.841520 2.739202 2.738175 2.162182 39 H 8.220063 6.866356 5.073757 4.654132 3.404822 40 H 6.948858 6.155862 5.890170 4.632546 3.404603 41 H 4.477880 3.740329 4.033415 2.677122 2.146703 42 H 2.756470 4.153403 6.489030 6.215939 7.365135 43 H 3.073647 4.109430 6.091110 6.141143 7.424501 26 27 28 29 30 26 C 0.000000 27 C 1.385536 0.000000 28 C 2.408292 1.399522 0.000000 29 C 2.787145 2.424472 1.398895 0.000000 30 C 2.412342 2.787525 2.408512 1.386166 0.000000 31 C 3.720622 2.454307 1.435630 2.454923 3.721648 32 H 11.922310 13.239890 13.616354 12.734002 11.360090 33 H 11.063749 12.187953 12.183027 11.047692 9.800003 34 H 6.999980 8.262513 8.670207 7.918555 6.591274 35 H 8.041228 8.859139 8.653260 7.579242 6.610917 36 H 6.248423 7.316385 7.315583 6.242836 4.955602 37 H 2.924844 4.255295 5.285181 5.304463 4.304535 38 H 1.084463 2.131585 3.385050 3.871447 3.401155 39 H 2.147283 1.084028 2.156479 3.406262 3.871536 40 H 3.871254 3.406388 2.155884 1.084117 2.147846 41 H 3.391576 3.870897 3.393222 2.145555 1.083412 42 H 8.609646 9.728718 9.770744 8.699204 7.432960 43 H 8.495849 9.718810 9.995780 9.108945 7.794627 31 32 33 34 35 31 C 0.000000 32 H 15.025692 0.000000 33 H 13.471699 4.165112 0.000000 34 H 10.058738 5.512191 6.089387 0.000000 35 H 9.757900 8.009928 7.069343 4.192412 0.000000 36 H 8.633223 6.878837 4.885248 3.977319 5.109709 37 H 6.625476 9.747477 9.782206 5.024513 7.460202 38 H 4.583885 11.785556 11.269573 6.937158 8.484276 39 H 2.674796 14.055599 13.160339 9.065972 9.811708 40 H 2.675918 13.200188 11.234251 8.502643 7.674685 41 H 4.597738 10.727525 8.927828 6.154598 5.860515 42 H 11.077992 5.193153 2.571563 4.778712 6.240606 43 H 11.357851 4.815538 3.521953 4.763612 7.310367 36 37 38 39 40 36 H 0.000000 37 H 5.550502 0.000000 38 H 6.588323 2.281585 0.000000 39 H 8.307172 4.709741 2.455177 0.000000 40 H 6.572418 6.322187 4.955527 4.301078 0.000000 41 H 4.174212 4.775043 4.294824 4.954912 2.477178 42 H 2.492627 7.496547 8.825993 10.685809 8.974978 43 H 3.212477 6.971490 8.504677 10.572721 9.562393 41 42 43 41 H 0.000000 42 H 6.635444 0.000000 43 H 7.191764 1.777391 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249202 0.0642701 0.0619016 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0143813960 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9802590856 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.002114 0.000176 -0.000012 Rot= 1.000000 -0.000008 0.000052 -0.000006 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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1757. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 1223 241. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1757. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 3235 3111. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31004904 A.U. after 10 cycles NFock= 10 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 -0.000024636 -0.000039181 0.000020056 2 9 0.000159817 0.000046833 0.000016753 3 9 0.000179029 0.000074333 -0.000012535 4 8 -0.000041286 -0.000106684 -0.000218009 5 1 0.000023133 -0.000051408 0.000158473 6 7 -0.000014986 0.000084171 0.000070530 7 7 -0.000019047 -0.000048257 -0.000093090 8 7 -0.000012536 0.000162842 0.000144866 9 7 0.000040840 0.000055153 -0.000071019 10 7 -0.000015205 0.000054520 0.000069854 11 6 -0.000028231 -0.000175573 -0.000026349 12 6 0.000046093 0.000090372 -0.000121958 13 6 0.000186633 -0.000053392 -0.000002703 14 6 0.000040736 0.000231412 0.000039652 15 6 -0.000150905 -0.000115134 0.000174149 16 6 0.000184605 0.000083521 0.000058286 17 6 -0.000308713 -0.000081958 -0.000161143 18 6 -0.000017852 0.000075456 0.000124874 19 6 0.000139557 -0.000168773 -0.000206758 20 6 -0.000305814 0.000101428 0.000085410 21 6 0.000050052 0.000019272 -0.000173276 22 6 0.000025923 0.000104337 0.000024878 23 6 -0.000035681 -0.000089301 0.000009959 24 6 -0.000035012 -0.000078098 0.000034019 25 6 -0.000010471 -0.000062393 -0.000025379 26 6 -0.000028845 -0.000093814 0.000046280 27 6 -0.000037796 -0.000113304 0.000039509 28 6 -0.000000528 0.000061859 0.000041143 29 6 0.000049205 0.000083059 -0.000083481 30 6 0.000005946 0.000161575 0.000055931 31 6 0.000027023 -0.000123627 -0.000149411 32 1 -0.000004958 0.000011374 0.000035840 33 1 -0.000013452 -0.000047038 0.000033591 34 1 -0.000006519 0.000024229 0.000049573 35 1 0.000005145 -0.000032806 0.000033624 36 1 -0.000004729 -0.000039380 -0.000026000 37 1 0.000016858 0.000048146 0.000001840 38 1 0.000002764 0.000054103 0.000019261 39 1 0.000015934 0.000000203 -0.000036947 40 1 0.000002104 -0.000020355 -0.000017582 41 1 -0.000021306 -0.000013534 0.000041610 42 1 0.000042601 -0.000096849 0.000010181 43 1 -0.000105490 0.000022660 -0.000014504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308713 RMS 0.000091980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000184734 RMS 0.000048845 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= -4.12D-06 DEPred=-4.40D-06 R= 9.37D-01 TightC=F SS= 1.41D+00 RLast= 2.30D-02 DXNew= 3.1132D-01 6.9066D-02 Trust test= 9.37D-01 RLast= 2.30D-02 DXMaxT set to 1.85D-01 ITU= 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00258 0.00906 0.01043 0.01089 0.01122 Eigenvalues --- 0.01447 0.01585 0.01609 0.01612 0.01679 Eigenvalues --- 0.01788 0.01845 0.01857 0.02044 0.02098 Eigenvalues --- 0.02101 0.02105 0.02153 0.02158 0.02181 Eigenvalues --- 0.02187 0.02188 0.02213 0.02214 0.02217 Eigenvalues --- 0.02252 0.02378 0.02408 0.02475 0.02490 Eigenvalues --- 0.02504 0.02553 0.02692 0.02725 0.02906 Eigenvalues --- 0.04228 0.04571 0.05051 0.05557 0.06143 Eigenvalues --- 0.06507 0.09175 0.09181 0.10963 0.12380 Eigenvalues --- 0.12832 0.15710 0.15842 0.15990 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16203 Eigenvalues --- 0.16807 0.17485 0.17851 0.20478 0.20865 Eigenvalues --- 0.22001 0.22715 0.22923 0.23178 0.23382 Eigenvalues --- 0.23875 0.24192 0.24270 0.24588 0.24695 Eigenvalues --- 0.24857 0.24999 0.25016 0.25596 0.25718 Eigenvalues --- 0.27839 0.30135 0.30576 0.30696 0.31227 Eigenvalues --- 0.32259 0.33350 0.33806 0.34491 0.34952 Eigenvalues --- 0.35008 0.35110 0.35215 0.35310 0.35366 Eigenvalues --- 0.35392 0.35427 0.35516 0.35610 0.35751 Eigenvalues --- 0.35902 0.35961 0.36560 0.37219 0.40221 Eigenvalues --- 0.41294 0.41959 0.42543 0.45818 0.46286 Eigenvalues --- 0.46720 0.47483 0.47958 0.48488 0.49199 Eigenvalues --- 0.50008 0.50881 0.52081 0.52896 0.54223 Eigenvalues --- 0.54621 0.56618 0.57294 0.58710 0.61145 Eigenvalues --- 0.62435 0.64666 1.28850 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-5.55116182D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.67976 -0.18776 -0.29539 -0.26235 -0.20987 RFO-DIIS coefs: 0.10640 0.12525 0.04395 Iteration 1 RMS(Cart)= 0.00374915 RMS(Int)= 0.00000502 Iteration 2 RMS(Cart)= 0.00000745 RMS(Int)= 0.00000267 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29271 0.00008 -0.00008 0.00024 0.00016 3.29287 R2 3.24044 -0.00002 0.00039 -0.00029 0.00010 3.24054 R3 2.53691 -0.00017 -0.00096 0.00032 -0.00064 2.53627 R4 2.55116 0.00018 0.00127 -0.00040 0.00087 2.55204 R5 1.84825 -0.00014 0.00118 -0.00091 0.00027 1.84852 R6 2.60107 0.00016 -0.00031 0.00036 0.00005 2.60112 R7 2.55954 0.00010 -0.00051 0.00044 -0.00006 2.55948 R8 2.49893 -0.00001 -0.00091 0.00041 -0.00049 2.49843 R9 2.55959 0.00011 0.00072 -0.00037 0.00036 2.55994 R10 2.49672 -0.00006 0.00005 -0.00010 -0.00005 2.49667 R11 2.53354 0.00004 0.00074 -0.00031 0.00042 2.53396 R12 2.74587 -0.00005 -0.00046 0.00016 -0.00029 2.74557 R13 2.45945 -0.00001 -0.00048 0.00026 -0.00022 2.45923 R14 2.60168 0.00012 -0.00004 0.00021 0.00017 2.60185 R15 2.19155 0.00009 -0.00018 0.00017 -0.00002 2.19153 R16 2.04135 -0.00003 0.00020 -0.00022 -0.00003 2.04133 R17 2.04024 -0.00004 0.00022 -0.00024 -0.00002 2.04022 R18 2.86779 0.00004 0.00035 -0.00003 0.00032 2.86812 R19 2.05347 -0.00007 0.00011 -0.00021 -0.00010 2.05337 R20 2.06582 -0.00008 0.00036 -0.00044 -0.00008 2.06574 R21 2.96261 0.00009 0.00021 0.00053 0.00074 2.96335 R22 2.77872 -0.00007 -0.00016 -0.00027 -0.00042 2.77829 R23 2.79923 -0.00009 -0.00041 -0.00023 -0.00064 2.79859 R24 2.77902 0.00005 -0.00001 -0.00018 -0.00019 2.77883 R25 2.99367 -0.00010 0.00066 -0.00039 0.00027 2.99394 R26 2.54360 0.00008 0.00044 -0.00007 0.00037 2.54397 R27 2.04477 -0.00002 0.00013 -0.00015 -0.00002 2.04476 R28 2.74072 0.00002 -0.00066 0.00012 -0.00053 2.74019 R29 2.54915 0.00004 0.00013 0.00027 0.00040 2.54956 R30 2.05668 -0.00001 0.00036 -0.00021 0.00015 2.05683 R31 2.52313 -0.00014 -0.00020 0.00018 -0.00003 2.52310 R32 2.79107 0.00003 0.00001 0.00006 0.00006 2.79114 R33 2.05068 -0.00004 0.00023 -0.00025 -0.00002 2.05066 R34 2.58392 -0.00000 -0.00005 0.00005 -0.00000 2.58391 R35 2.04116 -0.00004 0.00027 -0.00027 -0.00000 2.04116 R36 2.78903 0.00000 -0.00021 0.00014 -0.00007 2.78896 R37 2.64625 0.00006 -0.00023 0.00025 0.00001 2.64626 R38 2.64506 0.00013 0.00012 0.00018 0.00030 2.64536 R39 2.61828 -0.00006 -0.00022 0.00002 -0.00020 2.61809 R40 2.04934 -0.00006 0.00036 -0.00036 0.00000 2.04934 R41 2.64471 0.00008 0.00004 0.00013 0.00017 2.64488 R42 2.04852 -0.00003 0.00028 -0.00025 0.00004 2.04855 R43 2.64353 0.00007 -0.00004 0.00015 0.00011 2.64363 R44 2.71295 -0.00010 0.00006 -0.00025 -0.00020 2.71275 R45 2.61947 -0.00009 -0.00023 -0.00004 -0.00027 2.61920 R46 2.04868 -0.00002 0.00031 -0.00024 0.00008 2.04876 R47 2.04735 -0.00005 0.00013 -0.00019 -0.00006 2.04729 A1 1.55367 0.00004 0.00002 0.00006 0.00008 1.55375 A2 1.86461 0.00011 -0.00049 0.00059 0.00010 1.86471 A3 1.79373 0.00006 0.00114 -0.00074 0.00039 1.79412 A4 1.79316 0.00004 0.00048 -0.00043 0.00005 1.79321 A5 1.90969 -0.00002 -0.00060 0.00043 -0.00017 1.90952 A6 2.09682 -0.00007 -0.00005 -0.00038 -0.00043 2.09638 A7 2.27647 0.00008 0.00067 -0.00006 0.00062 2.27709 A8 1.95008 -0.00003 0.00032 -0.00029 0.00003 1.95012 A9 2.00119 -0.00005 -0.00074 0.00059 -0.00015 2.00104 A10 2.15818 0.00005 0.00024 -0.00010 0.00014 2.15833 A11 2.12382 0.00000 0.00050 -0.00050 0.00001 2.12382 A12 1.92698 -0.00003 -0.00027 0.00016 -0.00012 1.92686 A13 2.21176 0.00006 -0.00010 0.00027 0.00017 2.21193 A14 2.14444 -0.00003 0.00037 -0.00042 -0.00005 2.14438 A15 1.92677 -0.00014 -0.00016 -0.00039 -0.00055 1.92621 A16 1.88741 0.00003 -0.00011 0.00045 0.00034 1.88775 A17 1.90526 0.00008 0.00002 0.00015 0.00017 1.90543 A18 1.95897 0.00008 0.00006 0.00053 0.00059 1.95956 A19 1.87818 -0.00002 -0.00028 -0.00044 -0.00072 1.87746 A20 1.90676 -0.00002 0.00048 -0.00031 0.00017 1.90694 A21 1.97611 -0.00008 -0.00091 0.00012 -0.00079 1.97532 A22 2.00943 -0.00005 -0.00001 -0.00008 -0.00009 2.00934 A23 2.00631 0.00001 0.00042 -0.00025 0.00017 2.00648 A24 2.11454 0.00014 0.00036 0.00019 0.00055 2.11509 A25 2.10769 0.00006 0.00053 0.00009 0.00062 2.10831 A26 2.03186 -0.00000 -0.00106 0.00017 -0.00089 2.03097 A27 2.16772 0.00004 -0.00041 0.00006 -0.00035 2.16737 A28 1.94667 -0.00004 0.00098 -0.00030 0.00068 1.94735 A29 2.07395 -0.00000 -0.00017 0.00021 0.00003 2.07399 A30 2.09241 0.00004 0.00018 0.00016 0.00034 2.09275 A31 2.09838 0.00009 -0.00020 0.00044 0.00024 2.09862 A32 2.08177 -0.00005 0.00042 -0.00037 0.00005 2.08182 A33 2.10290 -0.00004 -0.00024 -0.00006 -0.00030 2.10260 A34 2.10973 0.00004 0.00042 -0.00019 0.00022 2.10996 A35 2.07530 0.00005 -0.00011 0.00019 0.00008 2.07538 A36 2.08230 -0.00010 -0.00036 -0.00006 -0.00041 2.08189 A37 2.03014 -0.00003 0.00145 -0.00044 0.00101 2.03115 A38 2.06543 -0.00000 -0.00077 0.00016 -0.00060 2.06482 A39 2.17149 0.00003 -0.00049 0.00020 -0.00029 2.17120 A40 2.13603 0.00006 -0.00109 0.00011 -0.00098 2.13505 A41 2.06446 0.00002 -0.00060 -0.00006 -0.00065 2.06381 A42 2.11895 -0.00002 -0.00019 -0.00016 -0.00035 2.11861 A43 2.09354 0.00000 0.00084 0.00026 0.00111 2.09465 A44 2.19286 -0.00005 -0.00001 -0.00017 -0.00019 2.19267 A45 2.02934 0.00001 0.00040 -0.00041 -0.00001 2.02933 A46 2.13340 -0.00010 -0.00033 -0.00009 -0.00042 2.13298 A47 1.93031 0.00005 -0.00003 0.00002 -0.00001 1.93030 A48 1.94380 0.00004 -0.00007 0.00031 0.00024 1.94404 A49 1.99228 -0.00002 -0.00008 0.00003 -0.00005 1.99223 A50 2.19630 -0.00006 -0.00000 -0.00027 -0.00027 2.19603 A51 2.09451 0.00008 0.00008 0.00023 0.00031 2.09483 A52 1.93212 -0.00003 -0.00015 0.00001 -0.00014 1.93197 A53 2.10249 0.00004 0.00080 -0.00027 0.00053 2.10302 A54 2.24852 -0.00002 -0.00066 0.00027 -0.00039 2.24813 A55 1.99658 0.00003 -0.00011 0.00019 0.00008 1.99666 A56 2.07757 0.00002 -0.00008 0.00010 0.00002 2.07759 A57 2.20900 -0.00005 0.00019 -0.00029 -0.00010 2.20890 A58 2.11909 -0.00005 0.00018 -0.00026 -0.00008 2.11901 A59 2.08751 0.00002 -0.00013 0.00012 -0.00001 2.08750 A60 2.07658 0.00003 -0.00005 0.00014 0.00009 2.07667 A61 2.10782 -0.00001 0.00006 -0.00009 -0.00003 2.10779 A62 2.10179 0.00002 -0.00032 0.00028 -0.00004 2.10175 A63 2.07351 -0.00001 0.00026 -0.00019 0.00007 2.07358 A64 2.08916 -0.00003 0.00031 -0.00030 0.00001 2.08918 A65 2.09980 -0.00001 0.00026 -0.00021 0.00005 2.09985 A66 2.09421 0.00004 -0.00058 0.00051 -0.00006 2.09414 A67 2.09578 0.00006 -0.00064 0.00060 -0.00004 2.09575 A68 2.09288 -0.00005 0.00023 -0.00027 -0.00003 2.09285 A69 2.09451 -0.00002 0.00041 -0.00034 0.00007 2.09458 A70 2.08948 -0.00004 0.00058 -0.00049 0.00010 2.08958 A71 2.09403 0.00003 -0.00069 0.00056 -0.00013 2.09390 A72 2.09967 0.00000 0.00011 -0.00007 0.00004 2.09971 A73 2.10751 -0.00001 -0.00026 0.00013 -0.00013 2.10738 A74 2.07883 0.00002 -0.00032 0.00029 -0.00003 2.07880 A75 2.09685 -0.00001 0.00058 -0.00042 0.00016 2.09701 A76 3.14063 0.00005 -0.00083 0.00072 -0.00011 3.14052 A77 3.14155 0.00000 -0.00009 0.00029 0.00019 3.14175 D1 0.00781 -0.00000 0.00002 -0.00000 0.00002 0.00783 D2 3.13463 -0.00000 -0.00024 -0.00024 -0.00048 3.13415 D3 -0.00873 0.00000 -0.00003 -0.00000 -0.00003 -0.00876 D4 3.12225 -0.00000 -0.00038 0.00008 -0.00029 3.12195 D5 -0.85616 0.00002 -0.00130 0.00149 0.00018 -0.85598 D6 1.68150 0.00009 -0.00197 0.00187 -0.00010 1.68140 D7 2.90606 0.00002 -0.00155 0.00150 -0.00005 2.90601 D8 -0.00834 0.00003 -0.00023 0.00084 0.00061 -0.00773 D9 3.13423 -0.00000 0.00026 -0.00035 -0.00010 3.13414 D10 0.00738 -0.00002 0.00008 -0.00057 -0.00049 0.00688 D11 -3.12999 -0.00001 0.00201 -0.00164 0.00037 -3.12962 D12 -0.00076 0.00000 -0.00021 0.00033 0.00012 -0.00063 D13 3.12127 0.00001 0.00080 0.00002 0.00083 3.12210 D14 0.00576 -0.00002 0.00027 -0.00074 -0.00047 0.00529 D15 -3.13680 0.00001 -0.00020 0.00043 0.00022 -3.13657 D16 -0.00443 0.00001 0.00009 0.00016 0.00025 -0.00418 D17 3.13313 0.00001 -0.00176 0.00118 -0.00057 3.13256 D18 -3.12379 0.00001 -0.00106 0.00052 -0.00054 -3.12432 D19 0.01377 0.00000 -0.00290 0.00154 -0.00136 0.01241 D20 -0.83198 0.00001 -0.00284 0.00078 -0.00206 -0.83404 D21 -2.98125 -0.00002 -0.00274 0.00008 -0.00266 -2.98391 D22 1.22918 -0.00005 -0.00326 0.00011 -0.00315 1.22603 D23 2.28537 0.00002 -0.00160 0.00040 -0.00120 2.28417 D24 0.13609 -0.00001 -0.00150 -0.00030 -0.00180 0.13430 D25 -1.93666 -0.00005 -0.00202 -0.00027 -0.00229 -1.93895 D26 -0.00457 0.00001 -0.00001 0.00001 0.00000 -0.00457 D27 -3.13232 0.00001 0.00023 0.00024 0.00047 -3.13185 D28 -0.00245 -0.00000 -0.00002 -0.00001 -0.00003 -0.00248 D29 -3.13459 -0.00000 -0.00033 0.00019 -0.00014 -3.13473 D30 1.16864 0.00003 0.00294 -0.00020 0.00274 1.17138 D31 -1.32849 0.00004 0.00383 -0.00051 0.00333 -1.32516 D32 -2.63356 0.00001 0.00311 -0.00035 0.00276 -2.63080 D33 -3.00750 0.00003 0.00272 0.00045 0.00318 -3.00432 D34 0.77855 0.00003 0.00362 0.00015 0.00377 0.78232 D35 -0.52651 0.00000 0.00290 0.00030 0.00320 -0.52331 D36 -0.90906 0.00003 0.00317 0.00011 0.00328 -0.90578 D37 2.87700 0.00004 0.00407 -0.00020 0.00387 2.88086 D38 1.57193 0.00001 0.00335 -0.00004 0.00330 1.57523 D39 -0.03127 0.00002 0.00026 -0.00046 -0.00020 -0.03147 D40 -2.58695 0.00004 0.00092 -0.00022 0.00070 -2.58625 D41 2.45449 -0.00000 -0.00095 -0.00008 -0.00103 2.45346 D42 -0.10119 0.00002 -0.00030 0.00016 -0.00014 -0.10133 D43 0.07543 0.00000 -0.00034 0.00021 -0.00013 0.07531 D44 2.66989 -0.00001 0.00033 -0.00028 0.00005 2.66994 D45 -2.39495 0.00006 -0.00005 0.00024 0.00018 -2.39477 D46 0.19950 0.00004 0.00062 -0.00026 0.00036 0.19986 D47 -2.91439 0.00001 0.00390 0.00052 0.00441 -2.90998 D48 0.24524 0.00001 0.00489 -0.00005 0.00484 0.25008 D49 -0.28679 0.00001 0.00296 0.00040 0.00337 -0.28343 D50 2.87283 0.00002 0.00396 -0.00016 0.00380 2.87663 D51 2.26073 0.00004 0.00459 0.00054 0.00513 2.26586 D52 -0.86283 0.00004 0.00558 -0.00002 0.00556 -0.85727 D53 0.08543 -0.00004 -0.00540 -0.00103 -0.00643 0.07899 D54 3.10897 -0.00004 -0.00480 -0.00063 -0.00543 3.10354 D55 -2.49475 -0.00003 -0.00421 -0.00093 -0.00514 -2.49989 D56 0.52880 -0.00003 -0.00360 -0.00053 -0.00413 0.52466 D57 1.24798 -0.00003 -0.00572 -0.00108 -0.00681 1.24117 D58 -2.01166 -0.00003 -0.00511 -0.00068 -0.00580 -2.01746 D59 -0.21721 -0.00000 -0.00140 0.00008 -0.00133 -0.21854 D60 -2.55956 -0.00001 -0.00088 -0.00036 -0.00123 -2.56079 D61 2.28023 -0.00001 0.00062 0.00008 0.00069 2.28092 D62 -0.06212 -0.00002 0.00114 -0.00036 0.00078 -0.06134 D63 3.13452 -0.00001 -0.00051 -0.00012 -0.00062 3.13390 D64 -0.19949 -0.00001 -0.00085 -0.00045 -0.00130 -0.20078 D65 -0.02533 -0.00001 -0.00151 0.00045 -0.00105 -0.02638 D66 2.92385 -0.00001 -0.00185 0.00012 -0.00173 2.92212 D67 -2.83475 0.00002 -0.00064 0.00009 -0.00055 -2.83530 D68 0.49025 0.00001 -0.00170 0.00055 -0.00115 0.48910 D69 0.49543 0.00003 -0.00036 0.00045 0.00010 0.49553 D70 -2.46275 0.00001 -0.00143 0.00091 -0.00050 -2.46325 D71 -0.25804 -0.00007 -0.00051 -0.00063 -0.00114 -0.25918 D72 2.68771 -0.00006 0.00061 -0.00114 -0.00052 2.68720 D73 2.75541 0.00005 0.00318 0.00106 0.00424 2.75966 D74 -0.26437 0.00005 0.00259 0.00064 0.00323 -0.26114 D75 -0.07197 -0.00001 0.00312 -0.00042 0.00269 -0.06928 D76 3.05405 -0.00001 0.00285 -0.00068 0.00217 3.05622 D77 1.25732 0.00000 0.00286 -0.00009 0.00277 1.26010 D78 -1.89984 0.00000 0.00260 -0.00035 0.00225 -1.89760 D79 -2.68886 0.00001 0.00234 0.00023 0.00258 -2.68629 D80 0.43716 0.00001 0.00208 -0.00002 0.00205 0.43921 D81 0.00829 0.00000 0.00003 0.00001 0.00004 0.00833 D82 3.13958 0.00000 0.00037 -0.00020 0.00017 3.13975 D83 -3.12155 0.00000 0.00041 -0.00008 0.00032 -3.12123 D84 0.00974 0.00000 0.00074 -0.00029 0.00045 0.01019 D85 -2.95506 0.00000 0.00074 0.00014 0.00088 -2.95418 D86 0.18717 0.00000 0.00100 -0.00010 0.00090 0.18807 D87 0.19726 0.00000 0.00039 0.00036 0.00075 0.19800 D88 -2.94370 0.00000 0.00065 0.00012 0.00077 -2.94293 D89 -3.13220 -0.00000 0.00041 -0.00027 0.00014 -3.13206 D90 0.02189 -0.00000 0.00066 -0.00040 0.00026 0.02215 D91 0.00876 0.00000 0.00015 -0.00003 0.00012 0.00888 D92 -3.12034 0.00000 0.00040 -0.00016 0.00024 -3.12010 D93 3.13410 0.00000 -0.00042 0.00029 -0.00012 3.13398 D94 -0.00647 0.00000 -0.00065 0.00044 -0.00022 -0.00668 D95 -0.00687 0.00000 -0.00016 0.00006 -0.00010 -0.00697 D96 3.13575 0.00000 -0.00040 0.00021 -0.00020 3.13555 D97 -0.00469 -0.00000 0.00003 -0.00005 -0.00002 -0.00471 D98 -3.14010 -0.00000 0.00001 -0.00001 0.00000 -3.14010 D99 3.12461 -0.00000 -0.00022 0.00008 -0.00014 3.12447 D100 -0.01080 0.00000 -0.00024 0.00012 -0.00012 -0.01092 D101 -0.00139 0.00000 -0.00020 0.00010 -0.00010 -0.00148 D102 -3.13956 -0.00000 -0.00025 0.00011 -0.00014 -3.13970 D103 3.13405 -0.00000 -0.00018 0.00006 -0.00012 3.13392 D104 -0.00413 -0.00000 -0.00023 0.00006 -0.00017 -0.00429 D105 0.00325 0.00000 0.00018 -0.00007 0.00011 0.00337 D106 -3.14005 -0.00000 0.00013 -0.00006 0.00007 -3.13998 D107 3.14142 0.00000 0.00023 -0.00008 0.00016 3.14158 D108 -0.00188 0.00000 0.00018 -0.00006 0.00011 -0.00177 D109 0.00093 -0.00000 -0.00000 -0.00001 -0.00001 0.00092 D110 3.14149 -0.00000 0.00024 -0.00016 0.00008 3.14157 D111 -3.13895 -0.00000 0.00005 -0.00002 0.00003 -3.13891 D112 0.00161 -0.00000 0.00029 -0.00017 0.00012 0.00174 Item Value Threshold Converged? Maximum Force 0.000185 0.000002 NO RMS Force 0.000049 0.000001 NO Maximum Displacement 0.018515 0.000006 NO RMS Displacement 0.003748 0.000004 NO Predicted change in Energy=-2.611820D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.697548 5.255789 7.294154 2 9 0 -1.106598 8.024171 3.910021 3 9 0 3.905332 9.705618 3.981690 4 8 0 3.117521 5.637994 4.847222 5 1 0 3.293228 5.419986 3.909960 6 7 0 5.260974 7.451932 0.931780 7 7 0 4.378655 6.036332 2.445144 8 7 0 4.973041 7.082341 3.067788 9 7 0 2.056786 7.509675 8.467225 10 7 0 -0.508443 9.399634 15.387332 11 6 0 4.575783 6.307586 1.167221 12 6 0 5.488196 7.913054 2.149862 13 6 0 4.954847 7.173658 4.517695 14 6 0 3.552782 6.928788 5.044758 15 6 0 2.441389 8.029919 4.938147 16 6 0 1.078791 7.558513 4.600041 17 6 0 0.129996 8.437974 4.227724 18 6 0 0.371561 9.857307 4.400259 19 6 0 1.659576 10.256143 4.353393 20 6 0 2.677051 9.397097 4.450660 21 6 0 3.100038 7.551416 6.297305 22 6 0 2.319451 6.882300 7.357735 23 6 0 1.042979 5.476025 8.863752 24 6 0 1.332952 6.725570 9.337242 25 6 0 0.938865 7.283246 10.645617 26 6 0 0.401398 6.472138 11.652688 27 6 0 0.025497 7.011688 12.872115 28 6 0 0.189263 8.382195 13.104078 29 6 0 0.731884 9.201835 12.108679 30 6 0 1.102360 8.651575 10.891709 31 6 0 -0.196541 8.945619 14.366790 32 1 0 4.211947 5.656052 0.386190 33 1 0 6.005327 8.824610 2.409198 34 1 0 0.850772 6.503249 4.672371 35 1 0 -0.455307 10.485720 4.725936 36 1 0 3.738722 8.327655 6.706101 37 1 0 0.480004 4.685953 9.338659 38 1 0 0.283082 5.405844 11.494305 39 1 0 -0.388520 6.376704 13.647063 40 1 0 0.859367 10.262967 12.290743 41 1 0 1.523243 9.279931 10.115993 42 1 0 5.336208 8.151102 4.800276 43 1 0 5.603988 6.399091 4.934378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.194183 0.000000 3 F 5.970571 5.286950 0.000000 4 O 2.854799 4.941190 4.232654 0.000000 5 H 3.745121 5.112753 4.329718 0.978193 0.000000 6 N 7.615829 7.052896 4.027259 4.818241 4.107357 7 N 5.595577 6.015427 4.006079 2.742100 1.924505 8 N 5.650427 6.209541 2.976038 2.948810 2.508874 9 N 2.566155 5.571338 5.325347 4.211029 5.163744 10 N 9.356141 11.574902 12.233712 11.763990 12.728722 11 C 6.850534 6.539041 4.462887 4.014634 3.155217 12 C 6.920536 6.826552 3.012364 4.251088 3.759151 13 C 4.690090 6.150914 2.792777 2.417151 2.491121 14 C 3.361637 4.919076 2.994193 1.376452 1.905680 15 C 3.714817 3.693953 2.421964 2.487313 2.931646 16 C 3.597728 2.338566 3.603020 2.811745 3.154875 17 C 4.688978 1.342137 3.990065 4.141131 4.383522 18 C 5.595252 2.405342 3.561706 5.053976 5.335386 19 C 5.801126 3.581898 2.341935 4.867933 5.123853 20 C 5.118136 4.061184 1.350479 3.805539 4.060719 21 C 2.868901 4.859877 3.263612 2.400881 3.206202 22 C 1.742511 4.992837 4.678016 2.913398 3.869594 23 C 1.714818 5.971029 7.065201 4.523546 5.441215 24 C 2.543108 6.090362 6.646787 4.952553 5.916302 25 C 3.989798 7.078216 7.686075 6.408961 7.374540 26 C 4.707050 8.039387 9.032008 7.374786 8.331839 27 C 6.082153 9.089879 10.067276 8.708992 9.671184 28 C 6.767906 9.291831 9.938742 9.180468 10.145989 29 C 6.299479 8.484392 8.739138 8.433326 9.385194 30 C 4.982771 7.349633 7.531005 7.048288 7.999243 31 C 8.199060 10.536664 11.191661 10.608748 11.573844 32 H 7.362227 6.805313 5.424077 4.593354 3.649209 33 H 7.426725 7.312499 2.767468 4.943471 4.604262 34 H 3.024390 2.593391 4.479124 2.432568 2.778547 35 H 6.211498 2.673784 4.491953 6.023309 6.354447 36 H 3.734777 5.602436 3.057607 3.328002 4.058498 37 H 2.446860 6.567429 8.101051 5.294892 6.158231 38 H 4.434467 8.142986 9.383397 7.229913 8.159869 39 H 6.779940 9.901504 11.087754 9.501327 10.453792 40 H 7.123221 8.894590 8.867294 9.049620 9.980765 41 H 4.918015 6.856171 6.594333 6.600406 7.519765 42 H 5.276563 6.505260 2.265835 3.352684 3.524972 43 H 4.704887 6.980126 3.837469 2.601804 2.710663 6 7 8 9 10 6 N 0.000000 7 N 2.252262 0.000000 8 N 2.186786 1.354664 0.000000 9 N 8.188595 6.620217 6.151510 0.000000 10 N 15.685748 14.237126 13.681655 7.618413 0.000000 11 C 1.354418 1.321183 2.090505 7.815396 15.414981 12 C 1.322114 2.200081 1.340916 7.200442 14.608224 13 C 3.609700 2.433305 1.452894 4.910239 12.367356 14 C 4.484215 2.869936 2.439083 3.780042 11.382771 15 C 4.933062 3.733959 3.287158 3.587891 10.943632 16 C 5.564005 4.224893 4.211855 3.989232 11.057788 17 C 6.177577 5.195823 5.161228 4.748434 11.219146 18 C 6.459298 5.871893 5.536202 4.989145 11.031756 19 C 5.704481 5.370439 4.764961 4.962305 11.277488 20 C 4.779418 4.267586 3.541469 4.481058 11.391144 21 C 5.785188 4.332377 3.762706 2.408042 9.953172 22 C 7.090129 5.393471 5.048287 1.301369 8.877408 23 C 9.198471 7.255288 7.184625 2.306680 7.769087 24 C 9.306382 7.566530 7.258346 1.376839 6.866217 25 C 10.633330 8.979683 8.587109 2.458945 5.390515 26 C 11.811576 10.039291 9.745398 3.736839 4.831730 27 C 13.045138 11.341209 10.982168 4.876186 3.509087 28 C 13.219397 11.690464 11.193805 5.074380 2.595231 29 C 12.185971 10.802929 10.208692 4.228352 3.510996 30 C 10.859714 9.429637 8.868958 2.844817 4.833726 31 C 14.577896 13.096641 12.564387 6.476440 1.159707 32 H 2.150189 2.100404 3.131219 8.566432 16.165727 33 H 2.149668 3.228289 2.129520 7.349810 14.532439 34 H 5.860196 4.198156 4.461293 4.107101 11.182437 35 H 7.501690 6.954586 6.618112 5.400434 10.716705 36 H 6.035472 4.880105 4.038771 2.568960 9.723750 37 H 10.059022 8.033900 8.077987 3.349484 7.731898 38 H 11.854653 9.952816 9.788388 4.090885 5.633163 39 H 13.955333 12.178867 11.881302 5.838996 3.490132 40 H 12.502083 11.277661 10.587804 4.861452 3.493581 41 H 10.082756 8.804330 8.149092 2.477278 5.650584 42 H 3.931890 3.306934 2.067767 4.961104 12.157488 43 H 4.152941 2.798092 2.085446 5.128065 12.475148 11 12 13 14 15 11 C 0.000000 12 C 2.091795 0.000000 13 C 3.481299 2.537282 0.000000 14 C 4.058043 3.618705 1.517742 0.000000 15 C 4.662826 4.131734 2.688388 1.568135 0.000000 16 C 5.057471 5.056869 3.895985 2.591323 1.480950 17 C 5.802607 5.770907 4.996175 3.828923 2.452295 18 C 6.381891 5.918139 5.312464 4.371701 2.812981 19 C 5.852098 5.000395 4.515254 3.890181 2.430894 20 C 4.891956 3.924104 3.183791 2.685592 1.470495 21 C 5.481122 4.799518 2.598082 1.470210 1.584327 22 C 6.613909 6.182665 3.885361 2.621666 2.680729 23 C 8.509335 8.412811 6.088750 4.795243 4.887566 24 C 8.799995 8.386573 6.045406 4.836772 4.720381 25 C 10.198974 9.657688 7.327452 6.190947 5.948976 26 C 11.287053 10.874532 8.493182 7.335154 7.188414 27 C 12.577973 12.067322 9.701601 8.585810 8.355907 28 C 12.885422 12.177587 9.894307 8.853152 8.478124 29 C 11.952729 11.111324 8.920200 7.938715 7.464069 30 C 10.588891 9.808204 7.593019 6.569582 6.133869 31 C 14.281558 13.514280 11.255279 10.248186 9.833437 32 H 1.080224 3.135826 4.463671 4.874075 5.430509 33 H 3.149843 1.079637 2.876614 4.068819 4.441707 34 H 5.118600 5.464092 4.161346 2.760546 2.220680 35 H 7.445342 6.969936 6.346880 5.368258 3.803530 36 H 5.954875 4.898150 2.756771 2.179785 2.213003 37 H 9.283183 9.336754 7.032395 5.736712 5.864609 38 H 11.220030 10.986261 8.580422 7.389652 7.384258 39 H 13.431140 13.003146 10.608113 9.478308 9.305199 40 H 12.376975 11.392349 9.313273 8.418761 7.845378 41 H 9.911273 9.002691 6.895884 5.946791 5.405146 42 H 4.144380 2.665420 1.086594 2.175875 2.900633 43 H 3.906027 3.171596 1.093144 2.121370 3.558321 16 17 18 19 20 16 C 0.000000 17 C 1.346211 0.000000 18 C 2.413409 1.450044 0.000000 19 C 2.770444 2.379317 1.349167 0.000000 20 C 2.440726 2.730771 2.351514 1.335169 0.000000 21 C 2.639354 3.726969 4.044812 3.628949 2.644911 22 C 3.098609 4.124416 4.625107 4.565559 3.860462 23 C 4.745236 5.576687 6.290406 6.600990 6.125388 24 C 4.816583 5.521468 5.925019 6.116403 5.729079 25 C 6.053457 6.570922 6.778799 6.996401 6.772529 26 C 7.167907 7.685587 8.003623 8.317536 8.099579 27 C 8.356773 8.761890 8.943694 9.260958 9.145590 28 C 8.590015 8.876727 8.829816 9.069068 9.060946 29 C 7.694186 7.940731 7.744626 7.881412 7.903611 30 C 6.385955 6.737939 6.642800 6.755347 6.672523 31 C 9.946854 10.157017 10.024253 10.267948 10.333973 32 H 5.585030 6.257699 6.965045 6.588940 5.733345 33 H 5.538370 6.162470 6.063836 4.971391 3.946229 34 H 1.082038 2.111963 3.399028 3.852289 3.429112 35 H 3.307242 2.187249 1.088430 2.159682 3.327544 36 H 3.478836 4.379204 4.358270 3.684719 2.712539 37 H 5.573567 6.349947 7.151395 7.567779 7.135434 38 H 7.266224 7.875306 8.375490 8.741439 8.442400 39 H 9.241119 9.656171 9.909375 10.277016 10.153538 40 H 8.155312 8.299088 7.915949 7.977588 8.094480 41 H 5.795390 6.109152 5.859125 5.846292 5.782819 42 H 4.303121 5.245451 5.264871 4.260109 2.957338 43 H 4.683316 5.883961 6.294667 5.547322 4.217699 21 22 23 24 25 21 C 0.000000 22 C 1.477005 0.000000 23 C 3.889137 2.423856 0.000000 24 C 3.611901 2.217249 1.367348 0.000000 25 C 4.863168 3.588446 2.540065 1.475856 0.000000 26 C 6.093244 4.721629 3.030186 2.508647 1.400342 27 C 7.278203 5.973889 4.411406 3.779766 2.421834 28 C 7.449494 6.309345 5.211048 4.271005 2.795285 29 C 6.488768 5.520153 4.950555 3.764842 2.421647 30 C 5.129290 4.135289 3.768322 2.485766 1.399862 31 C 8.827673 7.727506 6.622531 5.706515 4.230810 32 H 6.306348 7.327187 9.052283 9.463288 10.891128 33 H 5.017878 6.468869 8.803362 8.615965 9.792008 34 H 2.966186 3.084133 4.319700 4.694992 6.024601 35 H 4.870299 5.254549 6.668090 6.212949 6.873294 36 H 1.085163 2.127912 4.478201 3.908620 4.944671 37 H 4.932067 3.483039 1.080134 2.210782 2.943573 38 H 6.288682 4.841273 2.739010 2.738032 2.162166 39 H 8.220032 6.866177 5.073507 4.654001 3.404769 40 H 6.949418 6.155917 5.890058 4.632561 3.404628 41 H 4.478439 3.740396 4.033418 2.677204 2.146800 42 H 2.757023 4.153466 6.488428 6.216290 7.365990 43 H 3.074930 4.110272 6.090553 6.142764 7.427204 26 27 28 29 30 26 C 0.000000 27 C 1.385431 0.000000 28 C 2.408289 1.399613 0.000000 29 C 2.787184 2.424574 1.398951 0.000000 30 C 2.412547 2.787628 2.408503 1.386022 0.000000 31 C 3.720482 2.454270 1.435525 2.454930 3.721531 32 H 11.921419 13.238672 13.614643 12.731857 11.358196 33 H 11.062560 12.186783 12.182067 11.046784 9.799082 34 H 6.994835 8.256839 8.663816 7.911712 6.584737 35 H 8.051252 8.869064 8.662190 7.587007 6.618699 36 H 6.248952 7.317072 7.316812 6.244447 4.957282 37 H 2.924271 4.254519 5.284422 5.303738 4.304119 38 H 1.084466 2.131536 3.385090 3.871489 3.401338 39 H 2.147234 1.084048 2.156539 3.406361 3.871658 40 H 3.871335 3.406486 2.155888 1.084158 2.147772 41 H 3.391706 3.870966 3.393241 2.145495 1.083379 42 H 8.609693 9.729157 9.772286 8.701529 7.435153 43 H 8.497527 9.721240 9.999797 9.113911 7.799239 31 32 33 34 35 31 C 0.000000 32 H 15.023754 0.000000 33 H 13.470775 4.165158 0.000000 34 H 10.052054 5.512403 6.089343 0.000000 35 H 9.766521 7.996396 7.061611 4.191514 0.000000 36 H 8.634485 6.877694 4.883424 3.975521 5.115484 37 H 6.624542 9.747573 9.781364 5.021382 7.469224 38 H 4.583798 11.785109 11.268150 6.932918 8.494773 39 H 2.674731 14.054693 13.159146 9.060737 9.822168 40 H 2.675877 13.197796 11.233641 8.495595 7.681425 41 H 4.597684 10.725236 8.926985 6.147779 5.866967 42 H 11.079745 5.193592 2.572661 4.780263 6.244807 43 H 11.362277 4.814135 3.524308 4.761571 7.311569 36 37 38 39 40 36 H 0.000000 37 H 5.550819 0.000000 38 H 6.588271 2.281190 0.000000 39 H 8.307665 4.709068 2.455196 0.000000 40 H 6.574522 6.321534 4.955608 4.301147 0.000000 41 H 4.176426 4.774644 4.294914 4.955000 2.477222 42 H 2.493050 7.495792 8.824995 10.685815 8.978261 43 H 3.215210 6.970491 8.504777 10.574570 9.568546 41 42 43 41 H 0.000000 42 H 6.638508 0.000000 43 H 7.197280 1.777423 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3250723 0.0642771 0.0619042 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1393688067 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1052426955 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.002972 -0.000181 -0.000015 Rot= 1.000000 -0.000003 0.000040 -0.000051 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3327 1229. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1950 1826. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005192 A.U. after 10 cycles NFock= 10 Conv=0.10D-07 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000057038 -0.000075640 0.000029206 2 9 -0.000044668 -0.000056304 -0.000016936 3 9 -0.000037013 -0.000007422 0.000065127 4 8 -0.000027045 -0.000110304 -0.000329227 5 1 -0.000017145 0.000012924 0.000271013 6 7 0.000060816 0.000054905 -0.000213842 7 7 0.000088087 0.000010992 -0.000005947 8 7 0.000056642 0.000057881 -0.000109752 9 7 0.000006171 0.000084411 0.000045504 10 7 -0.000030074 0.000070601 0.000092351 11 6 -0.000118117 -0.000125106 0.000060092 12 6 -0.000074252 0.000038431 0.000199083 13 6 0.000016542 0.000016823 0.000015052 14 6 0.000170148 0.000134488 0.000024056 15 6 -0.000124338 -0.000084516 0.000227424 16 6 0.000041984 0.000127625 0.000014457 17 6 0.000042645 -0.000037568 -0.000068747 18 6 -0.000093830 0.000105894 0.000089440 19 6 0.000085966 -0.000100999 -0.000141162 20 6 0.000001292 0.000074163 -0.000024342 21 6 -0.000028251 0.000010581 -0.000138257 22 6 0.000037299 0.000003220 -0.000012516 23 6 -0.000000210 -0.000016337 -0.000010225 24 6 0.000001173 -0.000043762 0.000004484 25 6 -0.000004181 0.000045256 -0.000016356 26 6 0.000009745 -0.000103111 -0.000041258 27 6 -0.000062379 -0.000007900 0.000149227 28 6 0.000011178 -0.000023643 -0.000057530 29 6 0.000006067 0.000156054 0.000050490 30 6 0.000008637 -0.000040627 -0.000025258 31 6 0.000036089 -0.000116228 -0.000112877 32 1 0.000004865 0.000008906 0.000024441 33 1 0.000005448 -0.000052891 0.000031460 34 1 0.000004192 0.000011030 0.000009984 35 1 0.000039145 -0.000028197 0.000022104 36 1 -0.000005950 -0.000017858 -0.000040101 37 1 0.000029689 0.000022187 -0.000034505 38 1 -0.000001715 0.000056747 0.000021262 39 1 0.000019711 0.000007668 -0.000046366 40 1 0.000000582 -0.000044582 -0.000025075 41 1 -0.000018510 0.000001203 0.000026474 42 1 0.000017183 -0.000049849 0.000014578 43 1 -0.000056581 0.000030855 -0.000017029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329227 RMS 0.000077478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000265651 RMS 0.000038759 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= -2.87D-06 DEPred=-2.61D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.35D-02 DXNew= 3.1132D-01 7.0477D-02 Trust test= 1.10D+00 RLast= 2.35D-02 DXMaxT set to 1.85D-01 ITU= 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00253 0.00814 0.01051 0.01090 0.01134 Eigenvalues --- 0.01449 0.01558 0.01604 0.01621 0.01670 Eigenvalues --- 0.01788 0.01835 0.01858 0.02006 0.02091 Eigenvalues --- 0.02101 0.02106 0.02153 0.02158 0.02182 Eigenvalues --- 0.02187 0.02188 0.02213 0.02214 0.02217 Eigenvalues --- 0.02263 0.02380 0.02428 0.02461 0.02481 Eigenvalues --- 0.02525 0.02587 0.02660 0.02796 0.02905 Eigenvalues --- 0.04284 0.04597 0.05045 0.05610 0.06258 Eigenvalues --- 0.06576 0.09170 0.09248 0.11125 0.12487 Eigenvalues --- 0.12952 0.15783 0.15872 0.15992 0.15999 Eigenvalues --- 0.16000 0.16001 0.16005 0.16024 0.16179 Eigenvalues --- 0.16763 0.17689 0.17852 0.20464 0.20881 Eigenvalues --- 0.22038 0.22818 0.23009 0.23131 0.23402 Eigenvalues --- 0.23911 0.24191 0.24258 0.24609 0.24655 Eigenvalues --- 0.24865 0.24999 0.25051 0.25482 0.25633 Eigenvalues --- 0.27861 0.30157 0.30385 0.30689 0.31375 Eigenvalues --- 0.32396 0.33411 0.33809 0.34468 0.34946 Eigenvalues --- 0.35019 0.35134 0.35196 0.35309 0.35387 Eigenvalues --- 0.35396 0.35427 0.35550 0.35638 0.35748 Eigenvalues --- 0.35911 0.35956 0.36682 0.36857 0.40230 Eigenvalues --- 0.41943 0.42542 0.43429 0.45828 0.46228 Eigenvalues --- 0.46745 0.47891 0.48206 0.48712 0.49209 Eigenvalues --- 0.49962 0.51080 0.52032 0.53040 0.54250 Eigenvalues --- 0.55208 0.56711 0.57611 0.59766 0.61755 Eigenvalues --- 0.62903 0.67755 1.29099 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.44953900D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24120 0.21798 -0.30414 -0.17577 -0.10111 RFO-DIIS coefs: 0.05253 0.00163 0.06745 0.00023 Iteration 1 RMS(Cart)= 0.00189737 RMS(Int)= 0.00000210 Iteration 2 RMS(Cart)= 0.00000223 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29287 0.00007 0.00008 0.00012 0.00020 3.29307 R2 3.24054 -0.00005 0.00018 -0.00020 -0.00002 3.24052 R3 2.53627 0.00006 -0.00069 0.00041 -0.00028 2.53599 R4 2.55204 -0.00006 0.00083 -0.00044 0.00039 2.55243 R5 1.84852 -0.00027 0.00044 -0.00054 -0.00010 1.84841 R6 2.60112 0.00012 0.00001 0.00014 0.00015 2.60127 R7 2.55948 0.00013 -0.00015 0.00025 0.00009 2.55957 R8 2.49843 0.00018 -0.00052 0.00045 -0.00007 2.49836 R9 2.55994 -0.00003 0.00052 -0.00034 0.00018 2.56012 R10 2.49667 -0.00005 -0.00004 -0.00003 -0.00007 2.49660 R11 2.53396 -0.00011 0.00044 -0.00035 0.00009 2.53406 R12 2.74557 0.00002 -0.00025 0.00014 -0.00011 2.74546 R13 2.45923 0.00008 -0.00027 0.00022 -0.00005 2.45918 R14 2.60185 0.00004 0.00018 -0.00006 0.00012 2.60197 R15 2.19153 0.00012 -0.00006 0.00009 0.00003 2.19156 R16 2.04133 -0.00002 0.00005 -0.00007 -0.00002 2.04131 R17 2.04022 -0.00004 0.00005 -0.00009 -0.00004 2.04018 R18 2.86812 -0.00001 0.00032 -0.00017 0.00015 2.86826 R19 2.05337 -0.00004 -0.00000 -0.00008 -0.00008 2.05328 R20 2.06574 -0.00006 0.00002 -0.00012 -0.00010 2.06565 R21 2.96335 0.00006 -0.00019 0.00053 0.00034 2.96368 R22 2.77829 -0.00003 -0.00010 -0.00007 -0.00016 2.77814 R23 2.79859 -0.00007 -0.00020 -0.00015 -0.00035 2.79824 R24 2.77883 0.00001 0.00014 -0.00011 0.00002 2.77886 R25 2.99394 -0.00008 0.00003 -0.00023 -0.00020 2.99374 R26 2.54397 -0.00002 0.00030 -0.00016 0.00014 2.54411 R27 2.04476 -0.00001 0.00003 -0.00004 -0.00001 2.04475 R28 2.74019 0.00005 -0.00018 0.00005 -0.00013 2.74006 R29 2.54956 0.00005 -0.00005 0.00019 0.00014 2.54969 R30 2.05683 -0.00004 0.00016 -0.00014 0.00002 2.05685 R31 2.52310 -0.00006 -0.00035 0.00019 -0.00016 2.52294 R32 2.79114 0.00004 0.00004 0.00005 0.00010 2.79123 R33 2.05066 -0.00003 0.00004 -0.00007 -0.00003 2.05063 R34 2.58391 0.00001 -0.00005 0.00004 -0.00001 2.58390 R35 2.04116 -0.00005 0.00008 -0.00013 -0.00005 2.04111 R36 2.78896 0.00002 -0.00012 0.00011 -0.00001 2.78895 R37 2.64626 0.00004 -0.00004 0.00008 0.00003 2.64630 R38 2.64536 0.00001 0.00027 -0.00014 0.00013 2.64548 R39 2.61809 0.00004 -0.00023 0.00020 -0.00003 2.61805 R40 2.04934 -0.00006 0.00010 -0.00016 -0.00006 2.04928 R41 2.64488 -0.00000 0.00016 -0.00010 0.00006 2.64495 R42 2.04855 -0.00005 0.00010 -0.00014 -0.00004 2.04852 R43 2.64363 0.00003 0.00007 -0.00000 0.00007 2.64371 R44 2.71275 -0.00004 -0.00013 0.00001 -0.00012 2.71263 R45 2.61920 0.00002 -0.00028 0.00019 -0.00009 2.61911 R46 2.04876 -0.00005 0.00014 -0.00016 -0.00002 2.04874 R47 2.04729 -0.00002 -0.00002 -0.00003 -0.00005 2.04724 A1 1.55375 -0.00000 0.00019 -0.00019 0.00001 1.55376 A2 1.86471 0.00006 -0.00033 0.00054 0.00021 1.86492 A3 1.79412 -0.00008 0.00077 -0.00058 0.00020 1.79432 A4 1.79321 0.00005 0.00031 -0.00012 0.00018 1.79339 A5 1.90952 0.00003 -0.00029 0.00016 -0.00013 1.90939 A6 2.09638 -0.00007 -0.00027 -0.00001 -0.00028 2.09610 A7 2.27709 0.00004 0.00058 -0.00016 0.00042 2.27751 A8 1.95012 -0.00004 0.00017 -0.00019 -0.00002 1.95010 A9 2.00104 -0.00001 -0.00052 0.00031 -0.00022 2.00082 A10 2.15833 0.00002 0.00028 -0.00012 0.00016 2.15848 A11 2.12382 -0.00000 0.00024 -0.00019 0.00006 2.12388 A12 1.92686 0.00001 -0.00027 0.00023 -0.00004 1.92682 A13 2.21193 0.00004 0.00015 0.00006 0.00021 2.21214 A14 2.14438 -0.00005 0.00011 -0.00028 -0.00017 2.14422 A15 1.92621 -0.00005 -0.00019 -0.00008 -0.00027 1.92594 A16 1.88775 0.00004 0.00021 0.00012 0.00033 1.88807 A17 1.90543 0.00001 0.00001 -0.00002 -0.00001 1.90542 A18 1.95956 0.00002 0.00036 -0.00006 0.00029 1.95985 A19 1.87746 -0.00000 -0.00056 0.00016 -0.00040 1.87706 A20 1.90694 -0.00001 0.00017 -0.00011 0.00006 1.90699 A21 1.97532 -0.00003 -0.00064 0.00021 -0.00042 1.97490 A22 2.00934 -0.00002 -0.00020 0.00004 -0.00016 2.00918 A23 2.00648 -0.00000 0.00015 -0.00002 0.00013 2.00661 A24 2.11509 0.00005 0.00057 -0.00018 0.00038 2.11548 A25 2.10831 0.00004 0.00045 -0.00005 0.00040 2.10871 A26 2.03097 0.00004 -0.00060 0.00019 -0.00041 2.03056 A27 2.16737 -0.00002 -0.00031 -0.00023 -0.00054 2.16683 A28 1.94735 -0.00003 0.00042 -0.00019 0.00024 1.94758 A29 2.07399 0.00003 -0.00003 0.00030 0.00027 2.07425 A30 2.09275 0.00002 0.00027 0.00013 0.00040 2.09315 A31 2.09862 0.00007 0.00018 0.00011 0.00029 2.09892 A32 2.08182 -0.00004 0.00002 -0.00009 -0.00007 2.08174 A33 2.10260 -0.00003 -0.00021 -0.00001 -0.00022 2.10238 A34 2.10996 -0.00003 0.00041 -0.00034 0.00007 2.11002 A35 2.07538 0.00006 0.00006 0.00015 0.00020 2.07558 A36 2.08189 -0.00003 -0.00048 0.00011 -0.00036 2.08153 A37 2.03115 -0.00006 0.00038 -0.00018 0.00020 2.03135 A38 2.06482 0.00004 -0.00032 0.00019 -0.00013 2.06469 A39 2.17120 0.00002 0.00000 -0.00005 -0.00005 2.17115 A40 2.13505 0.00004 0.00002 -0.00020 -0.00018 2.13487 A41 2.06381 -0.00002 -0.00033 -0.00003 -0.00035 2.06346 A42 2.11861 0.00001 0.00015 -0.00019 -0.00004 2.11857 A43 2.09465 0.00001 0.00018 0.00024 0.00043 2.09507 A44 2.19267 0.00000 -0.00016 0.00008 -0.00008 2.19259 A45 2.02933 -0.00004 0.00007 -0.00019 -0.00012 2.02920 A46 2.13298 -0.00003 -0.00016 0.00009 -0.00007 2.13291 A47 1.93030 -0.00001 0.00028 -0.00031 -0.00003 1.93027 A48 1.94404 0.00003 0.00004 0.00008 0.00012 1.94416 A49 1.99223 0.00000 -0.00019 0.00016 -0.00002 1.99220 A50 2.19603 -0.00002 -0.00011 -0.00003 -0.00015 2.19588 A51 2.09483 0.00002 0.00030 -0.00013 0.00017 2.09500 A52 1.93197 0.00003 -0.00025 0.00025 -0.00001 1.93197 A53 2.10302 -0.00004 0.00063 -0.00045 0.00018 2.10320 A54 2.24813 0.00000 -0.00038 0.00021 -0.00018 2.24796 A55 1.99666 0.00001 0.00008 -0.00004 0.00004 1.99670 A56 2.07759 0.00001 0.00000 0.00003 0.00003 2.07762 A57 2.20890 -0.00002 -0.00008 0.00001 -0.00007 2.20883 A58 2.11901 -0.00002 -0.00005 -0.00000 -0.00006 2.11896 A59 2.08750 0.00002 -0.00002 0.00005 0.00002 2.08752 A60 2.07667 0.00000 0.00008 -0.00004 0.00003 2.07671 A61 2.10779 -0.00000 -0.00002 0.00001 -0.00001 2.10777 A62 2.10175 0.00002 -0.00009 0.00010 0.00001 2.10176 A63 2.07358 -0.00001 0.00011 -0.00011 -0.00000 2.07358 A64 2.08918 -0.00003 0.00008 -0.00012 -0.00004 2.08914 A65 2.09985 -0.00001 0.00007 -0.00008 -0.00000 2.09984 A66 2.09414 0.00004 -0.00015 0.00020 0.00005 2.09419 A67 2.09575 0.00006 -0.00016 0.00023 0.00007 2.09582 A68 2.09285 -0.00004 0.00003 -0.00009 -0.00006 2.09279 A69 2.09458 -0.00002 0.00013 -0.00014 -0.00001 2.09458 A70 2.08958 -0.00005 0.00019 -0.00023 -0.00004 2.08954 A71 2.09390 0.00004 -0.00023 0.00025 0.00002 2.09392 A72 2.09971 0.00000 0.00004 -0.00002 0.00002 2.09973 A73 2.10738 0.00002 -0.00017 0.00016 -0.00001 2.10736 A74 2.07880 0.00001 -0.00006 0.00006 -0.00000 2.07879 A75 2.09701 -0.00003 0.00023 -0.00022 0.00002 2.09703 A76 3.14052 0.00006 -0.00004 0.00030 0.00027 3.14078 A77 3.14175 -0.00001 -0.00002 -0.00036 -0.00039 3.14136 D1 0.00783 -0.00001 -0.00009 -0.00001 -0.00011 0.00772 D2 3.13415 -0.00000 -0.00039 0.00025 -0.00014 3.13400 D3 -0.00876 0.00000 0.00009 -0.00003 0.00006 -0.00870 D4 3.12195 0.00000 -0.00010 -0.00001 -0.00010 3.12185 D5 -0.85598 0.00003 -0.00004 0.00106 0.00102 -0.85495 D6 1.68140 0.00005 -0.00022 0.00110 0.00088 1.68228 D7 2.90601 -0.00000 -0.00015 0.00087 0.00072 2.90673 D8 -0.00773 -0.00002 -0.00010 -0.00034 -0.00043 -0.00816 D9 3.13414 0.00000 0.00013 -0.00006 0.00007 3.13421 D10 0.00688 0.00001 -0.00004 0.00014 0.00010 0.00698 D11 -3.12962 -0.00001 0.00069 -0.00058 0.00011 -3.12951 D12 -0.00063 -0.00002 -0.00020 -0.00027 -0.00047 -0.00111 D13 3.12210 -0.00001 0.00068 -0.00075 -0.00008 3.12202 D14 0.00529 0.00002 0.00018 0.00038 0.00057 0.00586 D15 -3.13657 0.00000 -0.00003 0.00011 0.00008 -3.13650 D16 -0.00418 0.00001 0.00016 0.00008 0.00024 -0.00394 D17 3.13256 0.00002 -0.00054 0.00077 0.00023 3.13279 D18 -3.12432 0.00001 -0.00082 0.00062 -0.00020 -3.12452 D19 0.01241 0.00002 -0.00153 0.00132 -0.00021 0.01221 D20 -0.83404 -0.00000 -0.00257 0.00026 -0.00232 -0.83635 D21 -2.98391 -0.00002 -0.00304 0.00031 -0.00272 -2.98663 D22 1.22603 -0.00003 -0.00336 0.00039 -0.00297 1.22305 D23 2.28417 -0.00000 -0.00150 -0.00033 -0.00183 2.28234 D24 0.13430 -0.00002 -0.00196 -0.00028 -0.00224 0.13206 D25 -1.93895 -0.00003 -0.00229 -0.00020 -0.00249 -1.94144 D26 -0.00457 0.00000 0.00007 0.00005 0.00012 -0.00444 D27 -3.13185 0.00000 0.00036 -0.00020 0.00016 -3.13169 D28 -0.00248 -0.00000 0.00000 -0.00008 -0.00008 -0.00255 D29 -3.13473 0.00000 -0.00032 0.00022 -0.00010 -3.13483 D30 1.17138 -0.00002 0.00083 -0.00022 0.00061 1.17199 D31 -1.32516 -0.00002 0.00136 -0.00036 0.00100 -1.32416 D32 -2.63080 -0.00001 0.00080 0.00001 0.00081 -2.62999 D33 -3.00432 0.00000 0.00121 -0.00017 0.00104 -3.00329 D34 0.78232 0.00000 0.00174 -0.00031 0.00143 0.78375 D35 -0.52331 0.00001 0.00118 0.00005 0.00123 -0.52208 D36 -0.90578 -0.00000 0.00126 -0.00024 0.00102 -0.90476 D37 2.88086 -0.00000 0.00179 -0.00038 0.00141 2.88228 D38 1.57523 0.00001 0.00123 -0.00002 0.00121 1.57644 D39 -0.03147 -0.00002 -0.00002 -0.00034 -0.00036 -0.03183 D40 -2.58625 0.00002 0.00079 0.00015 0.00094 -2.58531 D41 2.45346 -0.00002 -0.00070 -0.00014 -0.00084 2.45261 D42 -0.10133 0.00001 0.00011 0.00035 0.00046 -0.10087 D43 0.07531 0.00002 0.00008 0.00026 0.00034 0.07565 D44 2.66994 0.00000 -0.00001 0.00019 0.00019 2.67013 D45 -2.39477 0.00002 0.00038 -0.00004 0.00033 -2.39444 D46 0.19986 0.00000 0.00029 -0.00011 0.00018 0.20004 D47 -2.90998 0.00003 0.00252 0.00053 0.00305 -2.90693 D48 0.25008 0.00002 0.00304 -0.00007 0.00297 0.25305 D49 -0.28343 -0.00000 0.00161 0.00007 0.00168 -0.28175 D50 2.87663 -0.00001 0.00214 -0.00054 0.00160 2.87823 D51 2.26586 0.00001 0.00275 0.00047 0.00322 2.26908 D52 -0.85727 0.00001 0.00328 -0.00013 0.00315 -0.85412 D53 0.07899 -0.00003 -0.00354 -0.00053 -0.00406 0.07493 D54 3.10354 -0.00002 -0.00342 -0.00028 -0.00370 3.09985 D55 -2.49989 -0.00001 -0.00247 -0.00017 -0.00264 -2.50252 D56 0.52466 -0.00001 -0.00235 0.00008 -0.00227 0.52239 D57 1.24117 -0.00003 -0.00352 -0.00063 -0.00415 1.23702 D58 -2.01746 -0.00003 -0.00339 -0.00039 -0.00378 -2.02124 D59 -0.21854 0.00000 -0.00058 -0.00014 -0.00073 -0.21926 D60 -2.56079 0.00000 -0.00082 0.00002 -0.00079 -2.56158 D61 2.28092 0.00000 0.00069 0.00019 0.00089 2.28180 D62 -0.06134 0.00001 0.00046 0.00036 0.00082 -0.06052 D63 3.13390 -0.00000 -0.00064 0.00022 -0.00041 3.13349 D64 -0.20078 -0.00001 -0.00070 -0.00022 -0.00092 -0.20171 D65 -0.02638 0.00000 -0.00117 0.00083 -0.00033 -0.02672 D66 2.92212 -0.00000 -0.00123 0.00039 -0.00084 2.92127 D67 -2.83530 0.00000 0.00044 -0.00025 0.00019 -2.83511 D68 0.48910 0.00001 0.00005 0.00001 0.00006 0.48916 D69 0.49553 0.00002 0.00046 0.00024 0.00071 0.49624 D70 -2.46325 0.00002 0.00007 0.00050 0.00057 -2.46268 D71 -0.25918 -0.00004 -0.00134 -0.00011 -0.00145 -0.26062 D72 2.68720 -0.00004 -0.00096 -0.00036 -0.00131 2.68589 D73 2.75966 0.00003 0.00239 0.00023 0.00262 2.76228 D74 -0.26114 0.00003 0.00230 -0.00004 0.00226 -0.25888 D75 -0.06928 -0.00003 0.00110 -0.00036 0.00073 -0.06854 D76 3.05622 -0.00002 0.00078 -0.00008 0.00069 3.05691 D77 1.26010 0.00002 0.00084 0.00009 0.00093 1.26103 D78 -1.89760 0.00002 0.00052 0.00037 0.00089 -1.89670 D79 -2.68629 0.00000 0.00117 -0.00023 0.00094 -2.68535 D80 0.43921 0.00001 0.00085 0.00005 0.00090 0.44011 D81 0.00833 -0.00000 -0.00007 0.00007 -0.00000 0.00832 D82 3.13975 -0.00000 0.00028 -0.00025 0.00003 3.13978 D83 -3.12123 0.00000 0.00013 0.00005 0.00017 -3.12106 D84 0.01019 -0.00000 0.00048 -0.00027 0.00020 0.01040 D85 -2.95418 0.00000 0.00049 0.00005 0.00054 -2.95364 D86 0.18807 0.00000 0.00062 -0.00013 0.00049 0.18856 D87 0.19800 0.00001 0.00013 0.00038 0.00051 0.19852 D88 -2.94293 0.00000 0.00026 0.00020 0.00046 -2.94247 D89 -3.13206 -0.00000 0.00021 -0.00022 -0.00001 -3.13206 D90 0.02215 -0.00000 0.00032 -0.00029 0.00003 0.02218 D91 0.00888 -0.00000 0.00008 -0.00004 0.00005 0.00893 D92 -3.12010 -0.00000 0.00019 -0.00011 0.00008 -3.12001 D93 3.13398 0.00000 -0.00020 0.00023 0.00003 3.13401 D94 -0.00668 0.00001 -0.00033 0.00034 0.00001 -0.00667 D95 -0.00697 0.00000 -0.00008 0.00005 -0.00003 -0.00700 D96 3.13555 0.00000 -0.00020 0.00016 -0.00004 3.13551 D97 -0.00471 -0.00000 0.00001 -0.00005 -0.00004 -0.00474 D98 -3.14010 0.00000 -0.00001 0.00002 0.00001 -3.14009 D99 3.12447 0.00000 -0.00010 0.00002 -0.00007 3.12440 D100 -0.01092 0.00000 -0.00012 0.00009 -0.00003 -0.01094 D101 -0.00148 0.00000 -0.00011 0.00012 0.00001 -0.00147 D102 -3.13970 0.00000 -0.00017 0.00019 0.00001 -3.13969 D103 3.13392 0.00000 -0.00009 0.00005 -0.00004 3.13389 D104 -0.00429 0.00000 -0.00015 0.00012 -0.00003 -0.00433 D105 0.00337 -0.00000 0.00012 -0.00011 0.00001 0.00338 D106 -3.13998 -0.00000 0.00006 -0.00004 0.00002 -3.13996 D107 3.14158 -0.00000 0.00018 -0.00018 0.00001 3.14159 D108 -0.00177 -0.00000 0.00012 -0.00011 0.00001 -0.00175 D109 0.00092 0.00000 -0.00002 0.00002 -0.00000 0.00092 D110 3.14157 -0.00000 0.00010 -0.00009 0.00001 3.14158 D111 -3.13891 -0.00000 0.00004 -0.00005 -0.00001 -3.13893 D112 0.00174 -0.00000 0.00016 -0.00016 0.00000 0.00174 Item Value Threshold Converged? Maximum Force 0.000266 0.000002 NO RMS Force 0.000039 0.000001 NO Maximum Displacement 0.011953 0.000006 NO RMS Displacement 0.001897 0.000004 NO Predicted change in Energy=-1.090561D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698658 5.255733 7.294968 2 9 0 -1.104857 8.024162 3.906707 3 9 0 3.908287 9.705520 3.985420 4 8 0 3.116974 5.638391 4.847437 5 1 0 3.293079 5.420140 3.910364 6 7 0 5.257577 7.452875 0.931620 7 7 0 4.378225 6.035963 2.445267 8 7 0 4.972037 7.082492 3.067790 9 7 0 2.056983 7.509945 8.467810 10 7 0 -0.509783 9.399117 15.387528 11 6 0 4.573457 6.307866 1.167229 12 6 0 5.485599 7.913914 2.149542 13 6 0 4.955060 7.172781 4.517717 14 6 0 3.552931 6.928979 5.045328 15 6 0 2.441766 8.030640 4.939187 16 6 0 1.079431 7.559330 4.600695 17 6 0 0.131280 8.438246 4.225192 18 6 0 0.373115 9.857694 4.395815 19 6 0 1.661291 10.256334 4.349656 20 6 0 2.678347 9.397379 4.450877 21 6 0 3.100646 7.551630 6.297931 22 6 0 2.320052 6.882557 7.358455 23 6 0 1.043907 5.475869 8.864492 24 6 0 1.333362 6.725572 9.337867 25 6 0 0.938954 7.283128 10.646190 26 6 0 0.402332 6.471649 11.653439 27 6 0 0.026111 7.011017 12.872828 28 6 0 0.188753 8.381731 13.104558 29 6 0 0.730559 9.201771 12.108993 30 6 0 1.101332 8.651694 10.892086 31 6 0 -0.197367 8.944921 14.367204 32 1 0 4.209455 5.656208 0.386393 33 1 0 6.002147 8.825804 2.408777 34 1 0 0.850779 6.504357 4.675193 35 1 0 -0.453998 10.486771 4.719611 36 1 0 3.739789 8.327527 6.706613 37 1 0 0.481072 4.685811 9.339527 38 1 0 0.284982 5.405257 11.495228 39 1 0 -0.387225 6.375771 13.647898 40 1 0 0.857163 10.263019 12.290930 41 1 0 1.521583 9.280278 10.116250 42 1 0 5.338022 8.149333 4.801053 43 1 0 5.603132 6.396820 4.933335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.196557 0.000000 3 F 5.969603 5.288172 0.000000 4 O 2.854549 4.939709 4.232114 0.000000 5 H 3.744963 5.111045 4.329965 0.978137 0.000000 6 N 7.614823 7.046848 4.027492 4.817485 4.106602 7 N 5.595395 6.012731 4.007313 2.742124 1.924394 8 N 5.649875 6.206381 2.975547 2.948531 2.508435 9 N 2.566209 5.573626 5.323503 4.211104 5.163868 10 N 9.355980 11.578163 12.231977 11.763925 12.728680 11 C 6.849864 6.534038 4.464158 4.014159 3.154713 12 C 6.919700 6.821576 3.011348 4.250533 3.758530 13 C 4.689600 6.149860 2.791744 2.416947 2.490544 14 C 3.361392 4.918422 2.993135 1.376531 1.905850 15 C 3.715107 3.693859 2.421895 2.487404 2.932221 16 C 3.598487 2.338547 3.603764 2.811133 3.154826 17 C 4.691330 1.341988 3.991147 4.140138 4.382357 18 C 5.598231 2.405299 3.562165 5.053241 5.334205 19 C 5.803642 3.581951 2.342019 4.867463 5.122937 20 C 5.118777 4.061339 1.350686 3.805213 4.060601 21 C 2.868937 4.860812 3.261783 2.400976 3.206363 22 C 1.742618 4.994780 4.676426 2.913459 3.869726 23 C 1.714808 5.974162 7.063990 4.523356 5.441072 24 C 2.543090 6.093336 6.645224 4.952494 5.916286 25 C 3.989759 7.081450 7.684450 6.408937 7.374550 26 C 4.706929 8.043244 9.030401 7.374636 8.331704 27 C 6.082019 9.093782 10.065666 8.708871 9.671077 28 C 6.767793 9.295255 9.937104 9.180438 10.145988 29 C 6.299466 8.487226 8.737514 8.433436 9.385348 30 C 4.982832 7.352319 7.529381 7.048446 7.999447 31 C 8.198875 10.540083 11.190011 10.608674 11.573799 32 H 7.361582 6.800127 5.425921 4.592902 3.648814 33 H 7.425650 7.307251 2.764770 4.942761 4.603516 34 H 3.023439 2.593239 4.480131 2.432119 2.779446 35 H 6.215316 2.673738 4.492095 6.022871 6.353442 36 H 3.734742 5.603757 3.054856 3.328046 4.058505 37 H 2.446947 6.570791 8.099983 5.294738 6.158119 38 H 4.434301 8.147145 9.381781 7.229637 8.159598 39 H 6.779758 9.905705 11.086123 9.501118 10.453585 40 H 7.123248 8.897033 8.865757 9.049835 9.981035 41 H 4.918125 6.858166 6.592742 6.600682 7.520099 42 H 5.276126 6.505860 2.265197 3.352617 3.524715 43 H 4.703648 6.978490 3.836475 2.600688 2.708637 6 7 8 9 10 6 N 0.000000 7 N 2.252115 0.000000 8 N 2.186765 1.354759 0.000000 9 N 8.187870 6.620560 6.151461 0.000000 10 N 15.685138 14.237470 13.681850 7.618382 0.000000 11 C 1.354466 1.321146 2.090705 7.815121 15.414670 12 C 1.322076 2.200098 1.340965 7.199938 14.608035 13 C 3.609718 2.433135 1.452835 4.910780 12.368260 14 C 4.483624 2.870350 2.438870 3.780048 11.382808 15 C 4.931855 3.734735 3.286850 3.587528 10.943134 16 C 5.561505 4.224755 4.210647 3.989063 11.057404 17 C 6.172317 5.193808 5.158544 4.750776 11.221941 18 C 6.453043 5.869512 5.533126 4.992842 11.036646 19 C 5.698739 5.368422 4.762088 4.965723 11.281976 20 C 4.776892 4.267455 3.540147 4.481545 11.391861 21 C 5.784410 4.332722 3.762447 2.408183 9.953349 22 C 7.089324 5.393720 5.048049 1.301341 8.877334 23 C 9.197501 7.255194 7.184232 2.306761 7.768901 24 C 9.305559 7.566683 7.258182 1.376905 6.866106 25 C 10.632600 8.979931 8.587093 2.459019 5.390411 26 C 11.810741 10.039322 9.745188 3.736865 4.831712 27 C 13.044383 11.341325 10.982079 4.876223 3.509120 28 C 13.218781 11.690800 11.193951 5.074419 2.595183 29 C 12.185491 10.803491 10.209056 4.228462 3.510866 30 C 10.859209 9.430209 8.869293 2.844991 4.833562 31 C 14.577295 13.096972 12.564559 6.476427 1.159723 32 H 2.150312 2.100395 3.131407 8.566141 16.165228 33 H 2.149724 3.228260 2.129450 7.348991 14.532098 34 H 5.859512 4.199385 4.461250 4.104884 11.179664 35 H 7.495031 6.952174 6.615095 5.405137 10.723365 36 H 6.034836 4.880363 4.038512 2.569453 9.724476 37 H 10.058059 8.033775 8.077594 3.349496 7.731453 38 H 11.853660 9.952599 9.787917 4.090839 5.633167 39 H 13.954486 12.178832 11.881070 5.838991 3.490265 40 H 12.501779 11.278429 10.588401 4.861608 3.493391 41 H 10.082384 8.805110 8.149642 2.477516 5.650393 42 H 3.932434 3.307154 2.067920 4.961768 12.158627 43 H 4.153117 2.796622 2.085350 5.129009 12.476845 11 12 13 14 15 11 C 0.000000 12 C 2.091969 0.000000 13 C 3.481303 2.537519 0.000000 14 C 4.057944 3.618132 1.517820 0.000000 15 C 4.662588 4.130456 2.688904 1.568314 0.000000 16 C 5.055993 5.054522 3.895742 2.590993 1.480766 17 C 5.798499 5.766453 4.995581 3.828604 2.452403 18 C 6.377141 5.912827 5.312047 4.371552 2.812952 19 C 5.847987 4.995274 4.515025 3.890186 2.431132 20 C 4.890693 3.921413 3.183822 2.685381 1.470508 21 C 5.480897 4.798790 2.598372 1.470126 1.584222 22 C 6.613575 6.182002 3.885522 2.621583 2.680627 23 C 8.508689 8.412089 6.088602 4.795075 4.887625 24 C 8.799546 8.386015 6.045704 4.836709 4.720185 25 C 10.198601 9.657272 7.327992 6.190957 5.948706 26 C 11.286527 10.873996 8.493376 7.335022 7.188248 27 C 12.577512 12.066901 9.701988 8.585740 8.355697 28 C 12.885123 12.177349 9.895104 8.853213 8.477772 29 C 11.952604 11.111240 8.921361 7.938937 7.463638 30 C 10.588769 9.808068 7.594141 6.569830 6.133472 31 C 14.281253 13.514080 11.256126 10.248226 9.833028 32 H 1.080212 3.135996 4.463604 4.874079 5.430523 33 H 3.150018 1.079615 2.876891 4.067924 4.439771 34 H 5.118862 5.463270 4.161335 2.760241 2.220466 35 H 7.440294 6.964457 6.346747 5.368376 3.803452 36 H 5.954730 4.897532 2.757097 2.179615 2.212871 37 H 9.282517 9.336050 7.032172 5.736572 5.864741 38 H 11.219326 10.985519 8.580176 7.389345 7.384174 39 H 13.430565 13.002620 10.608272 9.478137 9.305021 40 H 12.377027 11.392474 9.314782 8.419129 7.844909 41 H 9.911314 9.002711 6.897381 5.947203 5.404656 42 H 4.144905 2.666029 1.086550 2.176117 2.901976 43 H 3.905342 3.172521 1.093093 2.121099 3.558600 16 17 18 19 20 16 C 0.000000 17 C 1.346286 0.000000 18 C 2.413159 1.449975 0.000000 19 C 2.770453 2.379469 1.349238 0.000000 20 C 2.440779 2.731011 2.351386 1.335084 0.000000 21 C 2.639315 3.728199 4.046654 3.630832 2.645134 22 C 3.098774 4.126526 4.628092 4.568282 3.860921 23 C 4.745739 5.579575 6.294396 6.604373 6.126143 24 C 4.816683 5.524282 5.929261 6.120136 5.729765 25 C 6.053432 6.573876 6.783491 7.000576 6.773289 26 C 7.168173 7.688941 8.008699 8.321902 8.100434 27 C 8.356932 8.765252 8.948951 9.265546 9.146493 28 C 8.589840 8.879732 8.834855 9.073633 9.061778 29 C 7.693755 7.943325 7.749265 7.885789 7.904358 30 C 6.385558 6.740477 6.647276 6.759572 6.673245 31 C 9.946597 10.159977 10.029318 10.272569 10.334795 32 H 5.583839 6.253609 6.960277 6.584964 5.732424 33 H 5.535484 6.157649 6.057979 4.965526 3.942653 34 H 1.082034 2.111896 3.398688 3.852302 3.429270 35 H 3.306881 2.187112 1.088438 2.159726 3.327248 36 H 3.478868 4.380758 4.360699 3.687233 2.712856 37 H 5.574197 6.352916 7.155440 7.571159 7.136231 38 H 7.266758 7.878836 8.380551 8.745649 8.443229 39 H 9.241417 9.659712 9.914784 10.281658 10.154459 40 H 8.154695 8.301375 7.920318 7.981885 8.095213 41 H 5.794696 6.111180 5.863085 5.850282 5.783447 42 H 4.303933 5.246451 5.266215 4.261638 2.958735 43 H 4.682515 5.883031 6.294415 5.547489 4.217877 21 22 23 24 25 21 C 0.000000 22 C 1.477056 0.000000 23 C 3.889241 2.423936 0.000000 24 C 3.612046 2.217267 1.367343 0.000000 25 C 4.863369 3.588467 2.540010 1.475851 0.000000 26 C 6.093334 4.721587 3.030086 2.508618 1.400361 27 C 7.278344 5.973858 4.411275 3.779726 2.421826 28 C 7.449722 6.309332 5.210901 4.270943 2.795229 29 C 6.489123 5.520222 4.950487 3.764847 2.421654 30 C 5.129684 4.135417 3.768329 2.485836 1.399930 31 C 8.827872 7.727439 6.622306 5.706389 4.230689 32 H 6.306216 7.326897 9.051595 9.462787 10.890660 33 H 5.016746 6.467869 8.802412 8.615150 9.791360 34 H 2.965124 3.082481 4.318022 4.692798 6.022215 35 H 4.872540 5.258251 6.673297 6.218486 6.879534 36 H 1.085145 2.128025 4.478412 3.909047 4.945272 37 H 4.932179 3.483129 1.080108 2.210662 2.943311 38 H 6.288623 4.841159 2.738928 2.737981 2.162162 39 H 8.220091 6.866097 5.073356 4.653939 3.404746 40 H 6.949883 6.156044 5.890004 4.632588 3.404645 41 H 4.478975 3.740595 4.033435 2.677280 2.146836 42 H 2.757488 4.153693 6.488325 6.216677 7.366664 43 H 3.075410 4.110445 6.090048 6.143201 7.428110 26 27 28 29 30 26 C 0.000000 27 C 1.385413 0.000000 28 C 2.408273 1.399646 0.000000 29 C 2.787261 2.424684 1.398989 0.000000 30 C 2.412645 2.787698 2.408467 1.385972 0.000000 31 C 3.720382 2.454199 1.435461 2.454901 3.721431 32 H 11.920799 13.238086 13.614193 12.731578 11.357947 33 H 11.061814 12.186173 12.181645 11.046500 9.798716 34 H 6.992717 8.254575 8.661236 7.908974 6.582066 35 H 8.058069 8.876166 8.669006 7.593245 6.624652 36 H 6.249319 7.317568 7.317548 6.245436 4.958299 37 H 2.923971 4.254149 5.284008 5.303403 4.303881 38 H 1.084433 2.131493 3.385056 3.871533 3.401406 39 H 2.147199 1.084028 2.156581 3.406456 3.871708 40 H 3.871401 3.406577 2.155924 1.084148 2.147731 41 H 3.391765 3.871009 3.393201 2.145439 1.083352 42 H 8.609927 9.729630 9.773289 8.703007 7.436572 43 H 8.497865 9.721931 10.001214 9.115909 7.801114 31 32 33 34 35 31 C 0.000000 32 H 15.023275 0.000000 33 H 13.470417 4.165347 0.000000 34 H 10.049381 5.513063 6.087884 0.000000 35 H 9.773394 7.991177 7.055534 4.190947 0.000000 36 H 8.635220 6.877624 4.882410 3.974543 5.118433 37 H 6.624035 9.746852 9.780445 5.019941 7.474565 38 H 4.583682 11.784340 11.267196 6.931164 8.501580 39 H 2.674692 14.053994 13.158441 9.058622 9.829501 40 H 2.675879 13.197673 11.233583 8.492763 7.687267 41 H 4.597594 10.725141 8.926764 6.144983 5.872159 42 H 11.080828 5.194089 2.573258 4.780913 6.246419 43 H 11.363824 4.813057 3.525985 4.760573 7.311785 36 37 38 39 40 36 H 0.000000 37 H 5.550997 0.000000 38 H 6.588338 2.281030 0.000000 39 H 8.308010 4.708712 2.455148 0.000000 40 H 6.575732 6.321192 4.955642 4.301227 0.000000 41 H 4.177774 4.774421 4.294946 4.955023 2.477190 42 H 2.493444 7.495578 8.824690 10.686002 8.980202 43 H 3.216239 6.969762 8.504373 10.574896 9.571098 41 42 43 41 H 0.000000 42 H 6.640448 0.000000 43 H 7.199721 1.777381 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251179 0.0642741 0.0618991 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1421432066 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1080173670 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000449 0.000581 -0.000524 Rot= 1.000000 -0.000015 0.000023 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 780. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1222 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 780. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2485 2432. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005316 A.U. after 9 cycles NFock= 9 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 -0.000041179 -0.000059049 0.000025177 2 9 -0.000132372 -0.000089974 -0.000029206 3 9 -0.000127497 -0.000019566 0.000080538 4 8 -0.000022707 -0.000055214 -0.000223636 5 1 -0.000011293 0.000020850 0.000215910 6 7 0.000031508 0.000083493 -0.000294663 7 7 0.000007963 0.000035221 0.000067773 8 7 0.000101727 -0.000050332 -0.000231593 9 7 -0.000004031 0.000063129 0.000080546 10 7 -0.000011012 0.000044640 0.000069948 11 6 0.000004314 -0.000058818 0.000140910 12 6 -0.000107173 -0.000010223 0.000254777 13 6 -0.000067260 0.000030375 0.000028667 14 6 0.000187123 0.000020219 -0.000016098 15 6 -0.000099391 -0.000019598 0.000204679 16 6 -0.000022227 0.000100699 -0.000010085 17 6 0.000192662 0.000019693 0.000000253 18 6 -0.000112859 0.000060343 0.000032047 19 6 0.000036600 -0.000022078 -0.000075854 20 6 0.000138085 0.000033510 -0.000053668 21 6 -0.000062802 -0.000011089 -0.000103366 22 6 0.000022867 -0.000037118 -0.000027147 23 6 0.000010043 0.000024028 -0.000014180 24 6 0.000018264 -0.000015100 -0.000013800 25 6 0.000000021 0.000078555 -0.000002979 26 6 0.000021866 -0.000070823 -0.000064472 27 6 -0.000047661 0.000040750 0.000142142 28 6 0.000026226 -0.000061518 -0.000083769 29 6 -0.000014213 0.000133986 0.000094421 30 6 0.000004148 -0.000118273 -0.000053311 31 6 -0.000002421 -0.000056971 -0.000059862 32 1 0.000005470 0.000012758 0.000015730 33 1 0.000014550 -0.000038706 0.000010194 34 1 0.000004982 0.000003169 -0.000006784 35 1 0.000041755 -0.000014729 0.000012913 36 1 0.000000085 -0.000001405 -0.000035324 37 1 0.000024709 -0.000001139 -0.000038905 38 1 -0.000003601 0.000035095 0.000015184 39 1 0.000014349 0.000005229 -0.000034136 40 1 -0.000000047 -0.000038185 -0.000020732 41 1 -0.000010944 0.000010119 0.000011009 42 1 0.000009464 -0.000026031 0.000004955 43 1 -0.000018092 0.000020082 -0.000014204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294663 RMS 0.000077109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000213544 RMS 0.000037007 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= -1.25D-06 DEPred=-1.09D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.42D-02 DXNew= 3.1132D-01 4.2582D-02 Trust test= 1.14D+00 RLast= 1.42D-02 DXMaxT set to 1.85D-01 ITU= 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00218 0.00662 0.01060 0.01090 0.01144 Eigenvalues --- 0.01449 0.01527 0.01627 0.01666 0.01687 Eigenvalues --- 0.01788 0.01833 0.01859 0.01966 0.02096 Eigenvalues --- 0.02099 0.02105 0.02153 0.02158 0.02180 Eigenvalues --- 0.02187 0.02188 0.02213 0.02214 0.02217 Eigenvalues --- 0.02321 0.02386 0.02423 0.02478 0.02495 Eigenvalues --- 0.02526 0.02578 0.02635 0.02911 0.03088 Eigenvalues --- 0.04353 0.04596 0.05059 0.05605 0.06407 Eigenvalues --- 0.06610 0.09169 0.09300 0.10999 0.12847 Eigenvalues --- 0.12876 0.15810 0.15958 0.15998 0.15999 Eigenvalues --- 0.16001 0.16004 0.16010 0.16046 0.16109 Eigenvalues --- 0.16773 0.17511 0.17886 0.20401 0.20883 Eigenvalues --- 0.22028 0.22821 0.23020 0.23123 0.23504 Eigenvalues --- 0.23992 0.24186 0.24307 0.24396 0.24661 Eigenvalues --- 0.24988 0.25000 0.25057 0.25532 0.25666 Eigenvalues --- 0.27925 0.30018 0.30461 0.30671 0.32322 Eigenvalues --- 0.32899 0.33464 0.33842 0.34442 0.34973 Eigenvalues --- 0.35011 0.35154 0.35205 0.35310 0.35383 Eigenvalues --- 0.35424 0.35428 0.35572 0.35606 0.35735 Eigenvalues --- 0.35923 0.35950 0.36363 0.36960 0.40313 Eigenvalues --- 0.41943 0.42543 0.43747 0.45819 0.46274 Eigenvalues --- 0.46785 0.47920 0.48117 0.49222 0.49681 Eigenvalues --- 0.50074 0.51197 0.52067 0.53257 0.54279 Eigenvalues --- 0.55223 0.56819 0.57689 0.59658 0.62118 Eigenvalues --- 0.63341 0.70938 1.28636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.75609171D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.37762 -0.00493 -0.26299 -0.14655 -0.05064 RFO-DIIS coefs: -0.00508 0.14021 -0.04708 0.01277 -0.01333 Iteration 1 RMS(Cart)= 0.00168243 RMS(Int)= 0.00000137 Iteration 2 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29307 0.00003 0.00021 -0.00001 0.00020 3.29327 R2 3.24052 -0.00004 0.00002 -0.00010 -0.00008 3.24044 R3 2.53599 0.00016 -0.00046 0.00038 -0.00008 2.53591 R4 2.55243 -0.00015 0.00053 -0.00036 0.00017 2.55260 R5 1.84841 -0.00021 -0.00005 -0.00021 -0.00026 1.84815 R6 2.60127 0.00005 0.00021 -0.00006 0.00014 2.60141 R7 2.55957 0.00010 0.00008 0.00008 0.00016 2.55973 R8 2.49836 0.00016 -0.00023 0.00032 0.00009 2.49845 R9 2.56012 -0.00012 0.00030 -0.00024 0.00006 2.56018 R10 2.49660 -0.00003 -0.00009 0.00000 -0.00008 2.49652 R11 2.53406 -0.00012 0.00022 -0.00026 -0.00005 2.53401 R12 2.74546 0.00004 -0.00015 0.00014 -0.00000 2.74545 R13 2.45918 0.00009 -0.00012 0.00013 0.00002 2.45919 R14 2.60197 -0.00001 0.00024 -0.00013 0.00011 2.60208 R15 2.19156 0.00008 0.00002 0.00003 0.00005 2.19161 R16 2.04131 -0.00002 -0.00004 0.00001 -0.00003 2.04127 R17 2.04018 -0.00002 -0.00006 0.00000 -0.00005 2.04012 R18 2.86826 -0.00002 0.00024 -0.00014 0.00011 2.86837 R19 2.05328 -0.00002 -0.00008 -0.00001 -0.00009 2.05319 R20 2.06565 -0.00003 -0.00016 0.00006 -0.00010 2.06554 R21 2.96368 0.00008 -0.00008 0.00048 0.00040 2.96409 R22 2.77814 -0.00002 -0.00011 0.00000 -0.00011 2.77803 R23 2.79824 -0.00004 -0.00021 -0.00007 -0.00028 2.79797 R24 2.77886 0.00002 0.00014 -0.00002 0.00012 2.77898 R25 2.99374 -0.00006 -0.00030 -0.00015 -0.00045 2.99330 R26 2.54411 -0.00005 0.00020 -0.00015 0.00005 2.54417 R27 2.04475 -0.00001 -0.00002 0.00002 -0.00000 2.04475 R28 2.74006 0.00003 0.00001 -0.00004 -0.00004 2.74002 R29 2.54969 0.00004 -0.00003 0.00011 0.00008 2.54977 R30 2.05685 -0.00004 0.00003 -0.00007 -0.00004 2.05681 R31 2.52294 0.00001 -0.00034 0.00018 -0.00016 2.52279 R32 2.79123 0.00002 0.00009 0.00001 0.00010 2.79133 R33 2.05063 -0.00001 -0.00006 0.00003 -0.00004 2.05059 R34 2.58390 0.00001 -0.00003 0.00001 -0.00002 2.58389 R35 2.04111 -0.00003 -0.00004 -0.00002 -0.00006 2.04105 R36 2.78895 0.00002 -0.00005 0.00006 0.00001 2.78896 R37 2.64630 0.00002 0.00006 -0.00002 0.00004 2.64634 R38 2.64548 -0.00005 0.00028 -0.00024 0.00005 2.64553 R39 2.61805 0.00007 -0.00016 0.00019 0.00003 2.61808 R40 2.04928 -0.00004 -0.00007 -0.00002 -0.00008 2.04920 R41 2.64495 -0.00004 0.00017 -0.00015 0.00001 2.64496 R42 2.04852 -0.00003 -0.00002 -0.00004 -0.00006 2.04845 R43 2.64371 0.00000 0.00012 -0.00007 0.00005 2.64376 R44 2.71263 0.00001 -0.00021 0.00014 -0.00007 2.71255 R45 2.61911 0.00006 -0.00024 0.00022 -0.00002 2.61909 R46 2.04874 -0.00004 0.00001 -0.00007 -0.00006 2.04868 R47 2.04724 -0.00001 -0.00009 0.00005 -0.00004 2.04720 A1 1.55376 -0.00002 0.00017 -0.00017 0.00000 1.55376 A2 1.86492 0.00003 -0.00000 0.00020 0.00020 1.86512 A3 1.79432 -0.00015 0.00037 -0.00037 0.00000 1.79432 A4 1.79339 -0.00002 0.00015 -0.00004 0.00011 1.79350 A5 1.90939 0.00007 -0.00010 0.00006 -0.00004 1.90936 A6 2.09610 -0.00006 -0.00043 0.00018 -0.00025 2.09585 A7 2.27751 -0.00001 0.00054 -0.00025 0.00028 2.27780 A8 1.95010 -0.00004 0.00003 -0.00007 -0.00004 1.95005 A9 2.00082 0.00007 -0.00026 0.00018 -0.00009 2.00074 A10 2.15848 -0.00003 0.00022 -0.00014 0.00008 2.15856 A11 2.12388 -0.00004 0.00004 -0.00004 0.00001 2.12389 A12 1.92682 0.00003 -0.00016 0.00017 0.00001 1.92683 A13 2.21214 -0.00000 0.00026 -0.00009 0.00018 2.21231 A14 2.14422 -0.00003 -0.00011 -0.00008 -0.00019 2.14403 A15 1.92594 0.00002 -0.00031 0.00029 -0.00002 1.92592 A16 1.88807 0.00001 0.00042 -0.00016 0.00027 1.88834 A17 1.90542 -0.00003 -0.00000 -0.00011 -0.00012 1.90531 A18 1.95985 -0.00001 0.00051 -0.00032 0.00019 1.96004 A19 1.87706 0.00000 -0.00066 0.00035 -0.00031 1.87675 A20 1.90699 -0.00000 0.00002 -0.00005 -0.00003 1.90696 A21 1.97490 -0.00001 -0.00052 0.00028 -0.00024 1.97465 A22 2.00918 -0.00000 -0.00023 0.00007 -0.00016 2.00901 A23 2.00661 -0.00001 0.00005 -0.00010 -0.00005 2.00656 A24 2.11548 0.00003 0.00061 -0.00019 0.00042 2.11590 A25 2.10871 0.00004 0.00045 -0.00011 0.00034 2.10905 A26 2.03056 0.00003 -0.00039 0.00004 -0.00036 2.03020 A27 2.16683 -0.00001 -0.00038 -0.00012 -0.00050 2.16633 A28 1.94758 -0.00003 0.00017 -0.00008 0.00009 1.94767 A29 2.07425 0.00002 0.00017 0.00026 0.00043 2.07468 A30 2.09315 0.00001 0.00037 0.00001 0.00038 2.09353 A31 2.09892 0.00005 0.00039 -0.00004 0.00036 2.09927 A32 2.08174 -0.00003 -0.00017 0.00004 -0.00013 2.08162 A33 2.10238 -0.00002 -0.00023 0.00001 -0.00022 2.10216 A34 2.11002 -0.00006 0.00027 -0.00031 -0.00004 2.10999 A35 2.07558 0.00005 0.00019 0.00007 0.00026 2.07584 A36 2.08153 0.00001 -0.00050 0.00020 -0.00030 2.08123 A37 2.03135 -0.00005 -0.00005 -0.00000 -0.00006 2.03130 A38 2.06469 0.00004 -0.00011 0.00015 0.00005 2.06474 A39 2.17115 0.00001 0.00015 -0.00017 -0.00002 2.17113 A40 2.13487 0.00001 0.00032 -0.00023 0.00009 2.13496 A41 2.06346 0.00000 -0.00027 0.00005 -0.00022 2.06323 A42 2.11857 -0.00001 0.00019 -0.00019 0.00000 2.11857 A43 2.09507 0.00001 0.00009 0.00016 0.00025 2.09532 A44 2.19259 0.00000 -0.00019 0.00013 -0.00006 2.19254 A45 2.02920 -0.00004 -0.00013 -0.00010 -0.00022 2.02898 A46 2.13291 -0.00001 -0.00006 0.00011 0.00005 2.13296 A47 1.93027 -0.00002 0.00025 -0.00033 -0.00007 1.93020 A48 1.94416 0.00002 0.00011 -0.00001 0.00010 1.94426 A49 1.99220 0.00001 -0.00015 0.00013 -0.00002 1.99218 A50 2.19588 -0.00001 -0.00018 0.00007 -0.00012 2.19577 A51 2.09500 -0.00000 0.00033 -0.00019 0.00014 2.09514 A52 1.93197 0.00004 -0.00018 0.00021 0.00003 1.93200 A53 2.10320 -0.00006 0.00040 -0.00038 0.00002 2.10322 A54 2.24796 0.00001 -0.00022 0.00017 -0.00006 2.24790 A55 1.99670 0.00000 0.00013 -0.00010 0.00003 1.99673 A56 2.07762 0.00000 0.00004 -0.00000 0.00004 2.07766 A57 2.20883 -0.00000 -0.00017 0.00010 -0.00007 2.20875 A58 2.11896 -0.00000 -0.00014 0.00008 -0.00006 2.11890 A59 2.08752 0.00001 0.00003 0.00000 0.00004 2.08756 A60 2.07671 -0.00001 0.00010 -0.00008 0.00002 2.07673 A61 2.10777 -0.00000 -0.00005 0.00003 -0.00001 2.10776 A62 2.10176 0.00001 0.00003 0.00001 0.00005 2.10181 A63 2.07358 -0.00001 0.00001 -0.00004 -0.00003 2.07355 A64 2.08914 -0.00002 -0.00006 -0.00001 -0.00007 2.08907 A65 2.09984 -0.00001 -0.00002 -0.00002 -0.00004 2.09980 A66 2.09419 0.00003 0.00008 0.00003 0.00011 2.09430 A67 2.09582 0.00004 0.00011 0.00002 0.00013 2.09595 A68 2.09279 -0.00002 -0.00009 0.00001 -0.00007 2.09271 A69 2.09458 -0.00002 -0.00002 -0.00003 -0.00006 2.09452 A70 2.08954 -0.00004 -0.00004 -0.00007 -0.00011 2.08943 A71 2.09392 0.00003 0.00003 0.00007 0.00010 2.09402 A72 2.09973 0.00000 0.00001 -0.00000 0.00001 2.09974 A73 2.10736 0.00003 -0.00007 0.00011 0.00004 2.10740 A74 2.07879 0.00000 0.00005 -0.00002 0.00002 2.07882 A75 2.09703 -0.00003 0.00003 -0.00009 -0.00006 2.09697 A76 3.14078 0.00004 0.00030 0.00003 0.00033 3.14111 A77 3.14136 0.00001 -0.00010 0.00059 0.00049 3.14185 D1 0.00772 -0.00000 -0.00001 -0.00012 -0.00012 0.00760 D2 3.13400 0.00000 -0.00029 0.00025 -0.00005 3.13396 D3 -0.00870 0.00000 -0.00002 0.00012 0.00010 -0.00859 D4 3.12185 0.00000 -0.00008 0.00006 -0.00001 3.12184 D5 -0.85495 0.00002 0.00094 0.00046 0.00140 -0.85356 D6 1.68228 0.00005 0.00095 0.00062 0.00157 1.68385 D7 2.90673 -0.00001 0.00080 0.00040 0.00120 2.90794 D8 -0.00816 0.00001 -0.00003 0.00013 0.00010 -0.00806 D9 3.13421 -0.00000 0.00002 -0.00004 -0.00003 3.13418 D10 0.00698 -0.00001 -0.00011 0.00005 -0.00006 0.00692 D11 -3.12951 -0.00002 -0.00005 -0.00032 -0.00037 -3.12988 D12 -0.00111 0.00001 -0.00022 0.00027 0.00006 -0.00105 D13 3.12202 0.00000 0.00041 -0.00039 0.00001 3.12204 D14 0.00586 -0.00001 0.00015 -0.00025 -0.00010 0.00576 D15 -3.13650 0.00000 0.00011 -0.00008 0.00003 -3.13647 D16 -0.00394 -0.00000 0.00021 -0.00021 0.00000 -0.00393 D17 3.13279 0.00001 0.00015 0.00015 0.00030 3.13309 D18 -3.12452 0.00001 -0.00047 0.00053 0.00006 -3.12446 D19 0.01221 0.00002 -0.00054 0.00089 0.00036 0.01256 D20 -0.83635 -0.00000 -0.00241 -0.00004 -0.00245 -0.83881 D21 -2.98663 -0.00001 -0.00313 0.00027 -0.00285 -2.98949 D22 1.22305 -0.00000 -0.00340 0.00049 -0.00291 1.22014 D23 2.28234 -0.00001 -0.00166 -0.00086 -0.00251 2.27983 D24 0.13206 -0.00003 -0.00237 -0.00054 -0.00291 0.12914 D25 -1.94144 -0.00001 -0.00264 -0.00033 -0.00297 -1.94441 D26 -0.00444 -0.00000 0.00003 0.00008 0.00011 -0.00433 D27 -3.13169 -0.00000 0.00030 -0.00026 0.00004 -3.13165 D28 -0.00255 0.00000 -0.00004 0.00001 -0.00003 -0.00258 D29 -3.13483 0.00000 -0.00019 0.00015 -0.00004 -3.13488 D30 1.17199 -0.00002 0.00000 0.00003 0.00003 1.17202 D31 -1.32416 -0.00004 0.00034 -0.00025 0.00009 -1.32407 D32 -2.62999 -0.00001 -0.00004 0.00010 0.00006 -2.62993 D33 -3.00329 0.00000 0.00067 -0.00018 0.00049 -3.00280 D34 0.78375 -0.00001 0.00101 -0.00047 0.00055 0.78430 D35 -0.52208 0.00001 0.00063 -0.00011 0.00052 -0.52156 D36 -0.90476 -0.00000 0.00057 -0.00021 0.00036 -0.90440 D37 2.88228 -0.00002 0.00092 -0.00049 0.00043 2.88270 D38 1.57644 0.00000 0.00053 -0.00014 0.00040 1.57684 D39 -0.03183 -0.00004 -0.00031 -0.00049 -0.00081 -0.03263 D40 -2.58531 -0.00001 0.00082 -0.00016 0.00066 -2.58465 D41 2.45261 -0.00003 -0.00076 -0.00014 -0.00089 2.45172 D42 -0.10087 0.00000 0.00038 0.00020 0.00058 -0.10029 D43 0.07565 0.00002 0.00033 0.00016 0.00049 0.07614 D44 2.67013 0.00000 -0.00007 0.00019 0.00012 2.67025 D45 -2.39444 0.00001 0.00057 -0.00004 0.00052 -2.39391 D46 0.20004 -0.00001 0.00017 -0.00001 0.00015 0.20020 D47 -2.90693 0.00002 0.00247 0.00032 0.00279 -2.90414 D48 0.25305 0.00001 0.00259 -0.00014 0.00245 0.25550 D49 -0.28175 -0.00000 0.00132 0.00000 0.00133 -0.28042 D50 2.87823 -0.00001 0.00144 -0.00046 0.00099 2.87922 D51 2.26908 0.00001 0.00254 0.00030 0.00284 2.27192 D52 -0.85412 -0.00000 0.00266 -0.00016 0.00250 -0.85162 D53 0.07493 -0.00002 -0.00341 -0.00030 -0.00370 0.07123 D54 3.09985 -0.00002 -0.00333 -0.00008 -0.00341 3.09643 D55 -2.50252 -0.00001 -0.00217 -0.00001 -0.00217 -2.50470 D56 0.52239 -0.00001 -0.00209 0.00021 -0.00188 0.52051 D57 1.23702 -0.00003 -0.00332 -0.00040 -0.00373 1.23330 D58 -2.02124 -0.00002 -0.00325 -0.00019 -0.00343 -2.02468 D59 -0.21926 -0.00000 -0.00040 -0.00035 -0.00076 -0.22002 D60 -2.56158 0.00001 -0.00084 -0.00005 -0.00088 -2.56247 D61 2.28180 -0.00000 0.00084 -0.00005 0.00079 2.28260 D62 -0.06052 0.00000 0.00041 0.00025 0.00066 -0.05985 D63 3.13349 -0.00000 -0.00060 0.00018 -0.00042 3.13307 D64 -0.20171 -0.00000 -0.00083 -0.00001 -0.00083 -0.20254 D65 -0.02672 0.00001 -0.00071 0.00064 -0.00007 -0.02679 D66 2.92127 0.00000 -0.00094 0.00046 -0.00048 2.92079 D67 -2.83511 -0.00001 0.00068 -0.00037 0.00031 -2.83479 D68 0.48916 0.00000 0.00070 -0.00025 0.00046 0.48962 D69 0.49624 0.00001 0.00089 -0.00014 0.00075 0.49699 D70 -2.46268 0.00002 0.00092 -0.00002 0.00089 -2.46178 D71 -0.26062 -0.00001 -0.00178 0.00038 -0.00140 -0.26203 D72 2.68589 -0.00002 -0.00184 0.00029 -0.00155 2.68433 D73 2.76228 0.00002 0.00242 -0.00015 0.00228 2.76456 D74 -0.25888 0.00002 0.00237 -0.00038 0.00199 -0.25688 D75 -0.06854 -0.00003 0.00036 -0.00034 0.00002 -0.06852 D76 3.05691 -0.00003 0.00005 0.00005 0.00010 3.05701 D77 1.26103 0.00002 0.00031 0.00009 0.00040 1.26143 D78 -1.89670 0.00003 0.00000 0.00048 0.00048 -1.89623 D79 -2.68535 -0.00000 0.00080 -0.00034 0.00046 -2.68489 D80 0.44011 0.00000 0.00049 0.00004 0.00054 0.44065 D81 0.00832 -0.00000 0.00004 -0.00010 -0.00007 0.00825 D82 3.13978 -0.00000 0.00020 -0.00025 -0.00005 3.13973 D83 -3.12106 -0.00000 0.00010 -0.00004 0.00006 -3.12100 D84 0.01040 -0.00000 0.00026 -0.00018 0.00008 0.01048 D85 -2.95364 0.00000 0.00044 0.00005 0.00049 -2.95314 D86 0.18856 0.00000 0.00044 -0.00001 0.00043 0.18899 D87 0.19852 0.00000 0.00027 0.00020 0.00047 0.19899 D88 -2.94247 0.00000 0.00027 0.00014 0.00041 -2.94207 D89 -3.13206 -0.00000 0.00005 -0.00011 -0.00006 -3.13212 D90 0.02218 -0.00000 0.00008 -0.00015 -0.00006 0.02211 D91 0.00893 -0.00000 0.00005 -0.00004 0.00001 0.00894 D92 -3.12001 -0.00000 0.00008 -0.00008 -0.00000 -3.12001 D93 3.13401 0.00000 -0.00003 0.00011 0.00008 3.13408 D94 -0.00667 0.00000 -0.00007 0.00017 0.00010 -0.00657 D95 -0.00700 0.00000 -0.00003 0.00004 0.00001 -0.00698 D96 3.13551 0.00000 -0.00007 0.00011 0.00004 3.13555 D97 -0.00474 -0.00000 -0.00002 -0.00001 -0.00003 -0.00477 D98 -3.14009 -0.00000 -0.00001 0.00001 -0.00000 -3.14009 D99 3.12440 0.00000 -0.00005 0.00003 -0.00002 3.12438 D100 -0.01094 0.00000 -0.00004 0.00005 0.00001 -0.01093 D101 -0.00147 0.00000 -0.00003 0.00006 0.00003 -0.00145 D102 -3.13969 0.00000 -0.00007 0.00010 0.00002 -3.13966 D103 3.13389 0.00000 -0.00004 0.00004 0.00000 3.13389 D104 -0.00433 0.00000 -0.00008 0.00008 -0.00000 -0.00433 D105 0.00338 -0.00000 0.00005 -0.00006 -0.00001 0.00337 D106 -3.13996 -0.00000 0.00002 -0.00003 -0.00000 -3.13996 D107 3.14159 -0.00000 0.00009 -0.00010 -0.00000 3.14158 D108 -0.00175 -0.00000 0.00006 -0.00006 -0.00000 -0.00175 D109 0.00092 -0.00000 -0.00002 0.00001 -0.00001 0.00090 D110 3.14158 -0.00000 0.00002 -0.00006 -0.00004 3.14155 D111 -3.13893 -0.00000 0.00001 -0.00003 -0.00002 -3.13894 D112 0.00174 -0.00000 0.00005 -0.00010 -0.00004 0.00170 Item Value Threshold Converged? Maximum Force 0.000214 0.000002 NO RMS Force 0.000037 0.000001 NO Maximum Displacement 0.010776 0.000006 NO RMS Displacement 0.001682 0.000004 NO Predicted change in Energy=-7.807559D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698721 5.256188 7.295265 2 9 0 -1.103590 8.024225 3.902773 3 9 0 3.910332 9.706071 3.988767 4 8 0 3.116086 5.639132 4.847640 5 1 0 3.293068 5.420336 3.911002 6 7 0 5.255297 7.452751 0.931457 7 7 0 4.379272 6.034567 2.445801 8 7 0 4.971560 7.082266 3.067879 9 7 0 2.056944 7.510398 8.468321 10 7 0 -0.509195 9.397955 15.388667 11 6 0 4.573353 6.306460 1.167632 12 6 0 5.483151 7.914416 2.149226 13 6 0 4.954933 7.172458 4.517814 14 6 0 3.552681 6.929564 5.045679 15 6 0 2.441639 8.031695 4.939997 16 6 0 1.079617 7.560480 4.600749 17 6 0 0.132045 8.438821 4.222348 18 6 0 0.373878 9.858421 4.391546 19 6 0 1.662211 10.256792 4.346189 20 6 0 2.679024 9.398109 4.450977 21 6 0 3.100593 7.552242 6.298272 22 6 0 2.320075 6.883134 7.358900 23 6 0 1.044132 5.476084 8.864846 24 6 0 1.333435 6.725770 9.338334 25 6 0 0.938975 7.283041 10.646768 26 6 0 0.403042 6.471127 11.654063 27 6 0 0.026801 7.010164 12.873612 28 6 0 0.188793 8.380957 13.105374 29 6 0 0.729904 9.201490 12.109797 30 6 0 1.100655 8.651698 10.892764 31 6 0 -0.197309 8.943771 14.368148 32 1 0 4.210068 5.653986 0.387167 33 1 0 5.998410 8.827068 2.408223 34 1 0 0.850557 6.505701 4.676704 35 1 0 -0.453397 10.487985 4.713909 36 1 0 3.740140 8.327832 6.706850 37 1 0 0.481389 4.685978 9.339837 38 1 0 0.286241 5.404726 11.495804 39 1 0 -0.385976 6.374591 13.648664 40 1 0 0.855985 10.262759 12.291778 41 1 0 1.520326 9.280606 10.116907 42 1 0 5.338948 8.148460 4.801430 43 1 0 5.602186 6.395724 4.933120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.198459 0.000000 3 F 5.968720 5.289179 0.000000 4 O 2.854197 4.938331 4.231841 0.000000 5 H 3.744613 5.109884 4.330656 0.978001 0.000000 6 N 7.613947 7.042070 4.029085 4.816838 4.105940 7 N 5.595403 6.011928 4.010061 2.742415 1.924560 8 N 5.649498 6.204175 2.976339 2.948384 2.508027 9 N 2.566290 5.576488 5.321882 4.211027 5.163867 10 N 9.355869 11.583014 12.230490 11.763701 12.728529 11 C 6.849415 6.531417 4.467187 4.013903 3.154429 12 C 6.918801 6.817048 3.011262 4.249865 3.757758 13 C 4.689269 6.148942 2.791107 2.416864 2.489969 14 C 3.361249 4.917863 2.992318 1.376607 1.905953 15 C 3.715192 3.693851 2.421866 2.487522 2.933080 16 C 3.599093 2.338509 3.604307 2.810647 3.155207 17 C 4.693234 1.341944 3.991983 4.139293 4.381810 18 C 5.600656 2.405429 3.562575 5.052734 5.333778 19 C 5.805552 3.581987 2.342027 4.867031 5.122537 20 C 5.119227 4.061558 1.350776 3.805032 4.060948 21 C 2.868990 4.861722 3.260134 2.400950 3.206420 22 C 1.742723 4.996837 4.675007 2.913349 3.869690 23 C 1.714766 5.977282 7.062863 4.522999 5.440716 24 C 2.543075 6.096753 6.643828 4.952267 5.916101 25 C 3.989727 7.085400 7.683034 6.408755 7.374414 26 C 4.706801 8.047642 9.028992 7.374294 8.331351 27 C 6.081916 9.098465 10.064303 8.708596 9.670803 28 C 6.767675 9.299751 9.935708 9.180240 10.145850 29 C 6.299502 8.491342 8.736180 8.433456 9.385477 30 C 4.982887 7.356113 7.528025 7.048478 7.999586 31 C 8.198711 10.544713 11.188627 10.608454 11.573644 32 H 7.361178 6.797977 5.429618 4.592694 3.648684 33 H 7.424399 7.301825 2.762397 4.941810 4.602504 34 H 3.022835 2.592986 4.480831 2.431621 2.780319 35 H 6.218257 2.674099 4.492143 6.022497 6.353089 36 H 3.734786 5.605065 3.052292 3.327944 4.058346 37 H 2.446898 6.574018 8.098947 5.294333 6.157684 38 H 4.434150 8.151535 9.380363 7.229181 8.159074 39 H 6.779563 9.910532 11.084703 9.500704 10.453136 40 H 7.123279 8.900920 8.864476 9.049927 9.981275 41 H 4.918275 6.861406 6.591453 6.600906 7.520476 42 H 5.275956 6.506099 2.264403 3.352608 3.524365 43 H 4.702693 6.977182 3.835697 2.600083 2.707053 6 7 8 9 10 6 N 0.000000 7 N 2.252089 0.000000 8 N 2.186794 1.354791 0.000000 9 N 8.187619 6.621332 6.151671 0.000000 10 N 15.685156 14.238233 13.682211 7.618342 0.000000 11 C 1.354552 1.321102 2.090786 7.815488 15.415171 12 C 1.322125 2.200076 1.340941 7.199520 14.607940 13 C 3.609811 2.432986 1.452832 4.911115 12.368710 14 C 4.483241 2.871174 2.438899 3.780089 11.382847 15 C 4.931556 3.736838 3.287361 3.587312 10.942979 16 C 5.559821 4.226101 4.210177 3.989460 11.058021 17 C 6.168469 5.193793 5.156931 4.753471 11.225766 18 C 6.448853 5.869494 5.531528 4.996600 11.042125 19 C 5.695024 5.368526 4.760618 4.968951 11.286671 20 C 4.775837 4.269073 3.540029 4.482130 11.392885 21 C 5.784060 4.333577 3.762557 2.408333 9.953517 22 C 7.088866 5.394340 5.048058 1.301350 8.877288 23 C 9.196727 7.255288 7.183963 2.306827 7.768793 24 C 9.305110 7.567159 7.258212 1.376964 6.866032 25 C 10.632343 8.980546 8.587294 2.459101 5.390330 26 C 11.810260 10.039576 9.745121 3.736901 4.831746 27 C 13.044084 11.341739 10.982178 4.876300 3.509179 28 C 13.218747 11.691542 11.194318 5.074458 2.595169 29 C 12.185752 10.804633 10.209751 4.228614 3.510692 30 C 10.859382 9.431325 8.869941 2.845168 4.833390 31 C 14.577336 13.097745 12.564970 6.476432 1.159748 32 H 2.150421 2.100344 3.131465 8.566636 16.165821 33 H 2.149837 3.228170 2.129296 7.348031 14.531579 34 H 5.858798 4.201276 4.461323 4.103796 11.178561 35 H 7.490580 6.952118 6.613509 5.409570 10.730413 36 H 6.034620 4.880994 4.038557 2.569850 9.725017 37 H 10.057141 8.033674 8.077208 3.349517 7.731257 38 H 11.852905 9.952496 9.787557 4.090831 5.633203 39 H 13.953987 12.178972 11.880952 5.838996 3.490490 40 H 12.502279 11.279824 10.589325 4.861751 3.493183 41 H 10.082835 8.806601 8.150614 2.477788 5.650149 42 H 3.932900 3.307342 2.068077 4.962335 12.159425 43 H 4.153426 2.795123 2.085222 5.129219 12.477213 11 12 13 14 15 11 C 0.000000 12 C 2.092076 0.000000 13 C 3.481275 2.537661 0.000000 14 C 4.058236 3.617470 1.517877 0.000000 15 C 4.663838 4.129522 2.689456 1.568527 0.000000 16 C 5.056190 5.052360 3.895576 2.590765 1.480620 17 C 5.796851 5.762566 4.995120 3.828378 2.452549 18 C 6.375393 5.908622 5.311911 4.371599 2.813070 19 C 5.846632 4.991288 4.514930 3.890194 2.431291 20 C 4.891537 3.919506 3.183983 2.685267 1.470571 21 C 5.481284 4.798160 2.598624 1.470069 1.583985 22 C 6.613745 6.181367 3.885609 2.621539 2.680497 23 C 8.508351 8.411296 6.088410 4.794941 4.887598 24 C 8.799617 8.385481 6.045841 4.836680 4.720055 25 C 10.198846 9.656935 7.328317 6.191010 5.948590 26 C 11.286446 10.873477 8.493387 7.334925 7.188180 27 C 12.577612 12.066560 9.702175 8.585736 8.355670 28 C 12.885558 12.177235 9.895592 8.853303 8.477657 29 C 11.953421 11.111385 8.922222 7.939237 7.463544 30 C 10.589522 9.808125 7.594972 6.570128 6.133358 31 C 14.281746 13.514039 11.256653 10.248311 9.832902 32 H 1.080196 3.136102 4.463499 4.874525 5.432228 33 H 3.150130 1.079586 2.876969 4.066729 4.437693 34 H 5.119814 5.462009 4.161215 2.759941 2.220252 35 H 7.438378 6.960134 6.346748 5.368529 3.803382 36 H 5.955093 4.897033 2.757262 2.179401 2.212594 37 H 9.281976 9.335166 7.031862 5.736402 5.864725 38 H 11.218895 10.984759 8.579855 7.389105 7.384126 39 H 13.430405 13.002107 10.608220 9.477994 9.304960 40 H 12.378117 11.392837 9.315893 8.419520 7.844784 41 H 9.912419 9.003021 6.898598 5.947707 5.404535 42 H 4.145310 2.666412 1.086502 2.176262 2.902971 43 H 3.904532 3.173430 1.093037 2.120879 3.558863 16 17 18 19 20 16 C 0.000000 17 C 1.346315 0.000000 18 C 2.412958 1.449957 0.000000 19 C 2.770256 2.379446 1.349281 0.000000 20 C 2.440781 2.731228 2.351407 1.335001 0.000000 21 C 2.639318 3.729311 4.048338 3.632378 2.645269 22 C 3.099183 4.128631 4.630897 4.570644 3.861342 23 C 4.746419 5.582338 6.297978 6.607228 6.126777 24 C 4.817248 5.527313 5.933377 6.123539 5.730468 25 C 6.054016 6.577244 6.788204 7.004539 6.774150 26 C 7.168939 7.692571 8.013661 8.325971 8.101344 27 C 8.357724 8.769066 8.954244 9.269958 9.147533 28 C 8.590425 8.883395 8.840133 9.078163 9.062805 29 C 7.694220 7.946757 7.754335 7.890277 7.905394 30 C 6.385974 6.743736 6.652084 6.763825 6.674205 31 C 9.947167 10.163696 10.034711 10.277233 10.335860 32 H 5.584686 6.252535 6.959072 6.584167 5.733856 33 H 5.532264 6.152725 6.052489 4.960085 3.939195 34 H 1.082033 2.111789 3.398422 3.852104 3.429324 35 H 3.306543 2.187110 1.088418 2.159738 3.327015 36 H 3.478919 4.382171 4.362918 3.689363 2.713010 37 H 5.574908 6.355672 7.159002 7.573958 7.136857 38 H 7.267635 7.882428 8.385318 8.749448 8.444058 39 H 9.242244 9.663583 9.920116 10.286040 10.155459 40 H 8.155015 8.304610 7.925250 7.986391 8.096250 41 H 5.794917 6.114062 5.867535 5.854422 5.784389 42 H 4.304404 5.247046 5.267247 4.262711 2.959668 43 H 4.681961 5.882337 6.294345 5.547588 4.218015 21 22 23 24 25 21 C 0.000000 22 C 1.477107 0.000000 23 C 3.889314 2.423983 0.000000 24 C 3.612184 2.217290 1.367333 0.000000 25 C 4.863587 3.588515 2.539961 1.475856 0.000000 26 C 6.093446 4.721566 3.029990 2.508600 1.400382 27 C 7.278540 5.973884 4.411187 3.779731 2.421850 28 C 7.449965 6.309342 5.210755 4.270883 2.795162 29 C 6.489530 5.520365 4.950464 3.764897 2.421695 30 C 5.130099 4.135577 3.768311 2.485888 1.399955 31 C 8.828103 7.727419 6.622112 5.706290 4.230583 32 H 6.306780 7.327206 9.051290 9.462934 10.890973 33 H 5.015477 6.466702 8.801247 8.614167 9.790584 34 H 2.964354 3.081577 4.317188 4.691737 6.021108 35 H 4.874387 5.261471 6.677726 6.223531 6.885433 36 H 1.085125 2.128123 4.478602 3.909417 4.945813 37 H 4.932222 3.483155 1.080076 2.210596 2.943160 38 H 6.288620 4.841089 2.738874 2.737965 2.162173 39 H 8.220176 6.866037 5.073209 4.653886 3.404726 40 H 6.950344 6.156193 5.889951 4.632611 3.404653 41 H 4.479560 3.740865 4.033461 2.677367 2.146856 42 H 2.757943 4.153950 6.488327 6.217048 7.367272 43 H 3.075572 4.110260 6.089340 6.143051 7.428233 26 27 28 29 30 26 C 0.000000 27 C 1.385431 0.000000 28 C 2.408248 1.399653 0.000000 29 C 2.787366 2.424805 1.399017 0.000000 30 C 2.412701 2.787751 2.408409 1.385964 0.000000 31 C 3.720302 2.454119 1.435421 2.454851 3.721332 32 H 11.920743 13.238212 13.614691 12.732493 11.358798 33 H 11.060929 12.185468 12.181121 11.046171 9.798276 34 H 6.991781 8.253627 8.660080 7.907762 6.580825 35 H 8.064390 8.882939 8.675751 7.599633 6.630632 36 H 6.249679 7.318066 7.318196 6.246329 4.959198 37 H 2.923788 4.253946 5.283725 5.303233 4.303720 38 H 1.084389 2.131453 3.384990 3.871593 3.401434 39 H 2.147162 1.083994 2.156624 3.406561 3.871727 40 H 3.871474 3.406678 2.155983 1.084115 2.147702 41 H 3.391806 3.871040 3.393123 2.145376 1.083330 42 H 8.610180 9.730095 9.774131 8.704274 7.437791 43 H 8.497521 9.721825 10.001585 9.116806 7.801959 31 32 33 34 35 31 C 0.000000 32 H 15.023831 0.000000 33 H 13.469980 4.165487 0.000000 34 H 10.048199 5.514695 6.085650 0.000000 35 H 9.780313 7.989753 7.049870 4.190498 0.000000 36 H 8.635877 6.878131 4.881313 3.973833 5.120921 37 H 6.623696 9.746302 9.779234 5.019212 7.479060 38 H 4.583560 11.783903 11.266119 6.930421 8.507684 39 H 2.674685 14.053833 13.157605 9.057720 9.836382 40 H 2.675905 13.198880 11.233451 8.491459 7.693459 41 H 4.597475 10.726366 8.926519 6.143655 5.877562 42 H 11.081731 5.194467 2.573488 4.781200 6.247584 43 H 11.364262 4.811846 3.527538 4.759813 7.311959 36 37 38 39 40 36 H 0.000000 37 H 5.551143 0.000000 38 H 6.588479 2.280981 0.000000 39 H 8.308356 4.708474 2.455060 0.000000 40 H 6.576755 6.320978 4.955670 4.301332 0.000000 41 H 4.178976 4.774289 4.294970 4.955020 2.477103 42 H 2.493790 7.495452 8.824544 10.686203 8.981789 43 H 3.216578 6.968856 8.503539 10.574462 9.572368 41 42 43 41 H 0.000000 42 H 6.642133 0.000000 43 H 7.201096 1.777278 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3250894 0.0642667 0.0618905 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0608572212 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.0267342291 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000716 0.001126 -0.000842 Rot= 1.000000 -0.000026 0.000014 0.000043 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1747. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3453 2682. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1747. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2501 2428. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005406 A.U. after 9 cycles NFock= 9 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 -0.000010997 -0.000030588 0.000014121 2 9 -0.000156144 -0.000089016 -0.000027632 3 9 -0.000147140 -0.000026494 0.000067091 4 8 -0.000012578 0.000021236 -0.000097597 5 1 0.000003302 -0.000002786 0.000100862 6 7 0.000034230 0.000056347 -0.000254236 7 7 -0.000012640 0.000004652 0.000120446 8 7 0.000080676 -0.000108050 -0.000234134 9 7 -0.000011442 0.000024570 0.000080179 10 7 -0.000015379 0.000013151 0.000016234 11 6 0.000037432 0.000053311 0.000154135 12 6 -0.000105480 -0.000031769 0.000209278 13 6 -0.000120551 0.000034114 0.000026571 14 6 0.000171238 -0.000076889 -0.000041662 15 6 -0.000074430 0.000054474 0.000142903 16 6 -0.000053962 0.000038836 -0.000024563 17 6 0.000243181 0.000072217 0.000044901 18 6 -0.000095576 -0.000014331 -0.000020385 19 6 -0.000009409 0.000055506 -0.000009605 20 6 0.000194140 -0.000013971 -0.000058894 21 6 -0.000072116 -0.000020820 -0.000056056 22 6 0.000002725 -0.000060410 -0.000021614 23 6 0.000010749 0.000050174 -0.000016079 24 6 0.000032477 0.000013063 -0.000022903 25 6 0.000002622 0.000078474 0.000008407 26 6 0.000025533 -0.000021216 -0.000057510 27 6 -0.000021610 0.000064569 0.000084467 28 6 0.000008868 -0.000064646 -0.000084265 29 6 -0.000028421 0.000068415 0.000095097 30 6 0.000001062 -0.000137533 -0.000056553 31 6 0.000012451 -0.000001242 0.000024221 32 1 0.000006535 0.000011076 0.000002391 33 1 0.000016796 -0.000013137 -0.000011503 34 1 0.000001130 -0.000002501 -0.000015325 35 1 0.000029397 0.000002268 0.000003076 36 1 0.000003648 0.000016147 -0.000020097 37 1 0.000012702 -0.000018972 -0.000030170 38 1 -0.000002822 0.000005551 0.000005617 39 1 0.000004553 0.000000857 -0.000012341 40 1 -0.000001805 -0.000019317 -0.000010366 41 1 -0.000001031 0.000013350 -0.000004602 42 1 0.000003836 0.000000449 -0.000003420 43 1 0.000014247 0.000000880 -0.000008487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254236 RMS 0.000069991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000176944 RMS 0.000032809 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= -8.94D-07 DEPred=-7.81D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.31D-02 DXMaxT set to 1.85D-01 ITU= 0 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00202 0.00598 0.01060 0.01090 0.01136 Eigenvalues --- 0.01449 0.01504 0.01655 0.01680 0.01736 Eigenvalues --- 0.01788 0.01826 0.01866 0.01937 0.02097 Eigenvalues --- 0.02104 0.02117 0.02153 0.02158 0.02187 Eigenvalues --- 0.02188 0.02197 0.02212 0.02214 0.02217 Eigenvalues --- 0.02333 0.02384 0.02416 0.02476 0.02499 Eigenvalues --- 0.02531 0.02552 0.02717 0.02919 0.03044 Eigenvalues --- 0.04397 0.04588 0.05058 0.05612 0.06550 Eigenvalues --- 0.06639 0.09147 0.09250 0.10980 0.12883 Eigenvalues --- 0.12959 0.15777 0.15879 0.15978 0.15998 Eigenvalues --- 0.16000 0.16001 0.16005 0.16032 0.16245 Eigenvalues --- 0.16711 0.17542 0.17838 0.20359 0.20831 Eigenvalues --- 0.22004 0.22854 0.22950 0.23225 0.23524 Eigenvalues --- 0.24002 0.24066 0.24264 0.24487 0.24691 Eigenvalues --- 0.24960 0.25000 0.25145 0.25698 0.25706 Eigenvalues --- 0.27733 0.30035 0.30603 0.30762 0.32183 Eigenvalues --- 0.33240 0.33281 0.34107 0.34501 0.34978 Eigenvalues --- 0.34989 0.35132 0.35258 0.35322 0.35374 Eigenvalues --- 0.35423 0.35438 0.35559 0.35700 0.35799 Eigenvalues --- 0.35918 0.35966 0.36214 0.36945 0.40471 Eigenvalues --- 0.41948 0.42543 0.43557 0.45806 0.46336 Eigenvalues --- 0.46819 0.47734 0.48014 0.49191 0.49846 Eigenvalues --- 0.50222 0.51129 0.51975 0.53032 0.54279 Eigenvalues --- 0.54731 0.56547 0.57724 0.58270 0.61553 Eigenvalues --- 0.63933 0.66932 1.28487 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.11023101D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.44889 0.06176 -0.42885 -0.27437 0.08441 RFO-DIIS coefs: 0.08018 0.04354 0.06759 -0.04082 -0.04232 Iteration 1 RMS(Cart)= 0.00141679 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29327 -0.00001 0.00022 -0.00014 0.00008 3.29335 R2 3.24044 -0.00003 -0.00012 0.00001 -0.00011 3.24033 R3 2.53591 0.00018 -0.00002 0.00025 0.00023 2.53614 R4 2.55260 -0.00016 0.00005 -0.00019 -0.00014 2.55246 R5 1.84815 -0.00010 -0.00037 0.00008 -0.00029 1.84787 R6 2.60141 -0.00001 0.00021 -0.00019 0.00001 2.60142 R7 2.55973 0.00004 0.00020 -0.00003 0.00017 2.55990 R8 2.49845 0.00009 0.00013 0.00010 0.00023 2.49868 R9 2.56018 -0.00014 -0.00006 -0.00008 -0.00014 2.56004 R10 2.49652 0.00000 -0.00007 0.00002 -0.00005 2.49647 R11 2.53401 -0.00008 -0.00009 -0.00010 -0.00018 2.53383 R12 2.74545 0.00002 0.00000 0.00006 0.00006 2.74552 R13 2.45919 0.00006 0.00007 0.00001 0.00008 2.45927 R14 2.60208 -0.00005 0.00009 -0.00007 0.00001 2.60210 R15 2.19161 0.00002 0.00007 -0.00003 0.00004 2.19164 R16 2.04127 -0.00001 -0.00007 0.00004 -0.00003 2.04125 R17 2.04012 -0.00001 -0.00009 0.00005 -0.00004 2.04008 R18 2.86837 -0.00005 0.00005 -0.00011 -0.00006 2.86832 R19 2.05319 -0.00000 -0.00009 0.00002 -0.00007 2.05312 R20 2.06554 0.00001 -0.00015 0.00011 -0.00004 2.06550 R21 2.96409 0.00008 0.00036 0.00035 0.00072 2.96480 R22 2.77803 0.00001 -0.00010 0.00001 -0.00009 2.77794 R23 2.79797 -0.00001 -0.00024 0.00002 -0.00023 2.79774 R24 2.77898 0.00001 0.00004 0.00004 0.00009 2.77907 R25 2.99330 -0.00003 -0.00042 -0.00009 -0.00051 2.99279 R26 2.54417 -0.00005 0.00002 -0.00006 -0.00004 2.54413 R27 2.04475 0.00000 -0.00003 0.00004 0.00001 2.04475 R28 2.74002 -0.00001 0.00003 -0.00012 -0.00010 2.73992 R29 2.54977 0.00004 0.00010 0.00004 0.00014 2.54991 R30 2.05681 -0.00002 -0.00007 0.00001 -0.00006 2.05675 R31 2.52279 0.00006 -0.00011 0.00015 0.00004 2.52283 R32 2.79133 0.00000 0.00009 -0.00004 0.00006 2.79138 R33 2.05059 0.00001 -0.00007 0.00007 -0.00000 2.05058 R34 2.58389 0.00001 0.00001 -0.00002 -0.00001 2.58387 R35 2.04105 -0.00001 -0.00011 0.00007 -0.00003 2.04101 R36 2.78896 0.00002 0.00004 -0.00002 0.00003 2.78899 R37 2.64634 -0.00000 0.00007 -0.00006 0.00002 2.64636 R38 2.64553 -0.00008 0.00005 -0.00014 -0.00010 2.64543 R39 2.61808 0.00006 0.00006 0.00005 0.00011 2.61819 R40 2.04920 -0.00001 -0.00013 0.00008 -0.00006 2.04914 R41 2.64496 -0.00005 0.00001 -0.00008 -0.00006 2.64490 R42 2.04845 -0.00001 -0.00010 0.00004 -0.00006 2.04839 R43 2.64376 -0.00002 0.00006 -0.00007 -0.00001 2.64375 R44 2.71255 0.00004 -0.00010 0.00014 0.00004 2.71260 R45 2.61909 0.00007 0.00001 0.00010 0.00010 2.61919 R46 2.04868 -0.00002 -0.00010 0.00002 -0.00008 2.04861 R47 2.04720 0.00001 -0.00006 0.00006 0.00000 2.04720 A1 1.55376 -0.00003 -0.00005 0.00002 -0.00003 1.55373 A2 1.86512 0.00003 0.00032 -0.00006 0.00026 1.86539 A3 1.79432 -0.00016 -0.00023 -0.00007 -0.00030 1.79402 A4 1.79350 -0.00008 -0.00005 -0.00010 -0.00015 1.79335 A5 1.90936 0.00009 0.00005 0.00012 0.00017 1.90953 A6 2.09585 -0.00005 -0.00030 0.00011 -0.00019 2.09565 A7 2.27780 -0.00003 0.00025 -0.00025 0.00001 2.27780 A8 1.95005 -0.00002 -0.00010 0.00005 -0.00006 1.95000 A9 2.00074 0.00011 0.00013 0.00009 0.00022 2.00095 A10 2.15856 -0.00006 -0.00001 -0.00012 -0.00012 2.15844 A11 2.12389 -0.00005 -0.00013 0.00003 -0.00010 2.12379 A12 1.92683 0.00004 0.00010 -0.00004 0.00006 1.92689 A13 2.21231 -0.00003 0.00016 -0.00013 0.00002 2.21234 A14 2.14403 -0.00001 -0.00025 0.00017 -0.00008 2.14395 A15 1.92592 0.00002 -0.00013 0.00024 0.00011 1.92604 A16 1.88834 0.00000 0.00033 -0.00021 0.00012 1.88846 A17 1.90531 -0.00003 -0.00009 -0.00010 -0.00020 1.90511 A18 1.96004 -0.00001 0.00024 -0.00017 0.00007 1.96011 A19 1.87675 0.00001 -0.00030 0.00025 -0.00005 1.87670 A20 1.90696 -0.00000 -0.00005 -0.00001 -0.00007 1.90690 A21 1.97465 -0.00000 -0.00019 0.00020 0.00001 1.97466 A22 2.00901 0.00001 -0.00006 -0.00008 -0.00014 2.00887 A23 2.00656 -0.00001 -0.00005 -0.00011 -0.00016 2.00639 A24 2.11590 -0.00000 0.00025 0.00001 0.00026 2.11616 A25 2.10905 0.00002 0.00032 -0.00007 0.00025 2.10930 A26 2.03020 0.00002 -0.00018 -0.00019 -0.00037 2.02983 A27 2.16633 -0.00001 -0.00048 0.00013 -0.00035 2.16598 A28 1.94767 -0.00002 0.00000 0.00002 0.00003 1.94769 A29 2.07468 0.00002 0.00041 0.00014 0.00055 2.07523 A30 2.09353 0.00000 0.00032 -0.00008 0.00024 2.09376 A31 2.09927 0.00001 0.00034 -0.00009 0.00025 2.09952 A32 2.08162 -0.00000 -0.00015 0.00008 -0.00007 2.08154 A33 2.10216 -0.00001 -0.00018 0.00002 -0.00017 2.10199 A34 2.10999 -0.00006 -0.00009 -0.00015 -0.00023 2.10975 A35 2.07584 0.00002 0.00024 -0.00003 0.00022 2.07606 A36 2.08123 0.00004 -0.00024 0.00021 -0.00003 2.08120 A37 2.03130 -0.00003 -0.00014 0.00009 -0.00005 2.03125 A38 2.06474 0.00003 0.00007 0.00008 0.00015 2.06489 A39 2.17113 -0.00001 0.00002 -0.00016 -0.00015 2.17098 A40 2.13496 -0.00002 0.00009 -0.00011 -0.00002 2.13494 A41 2.06323 0.00000 -0.00023 0.00012 -0.00011 2.06313 A42 2.11857 -0.00001 0.00002 -0.00013 -0.00011 2.11847 A43 2.09532 0.00001 0.00023 0.00002 0.00026 2.09558 A44 2.19254 0.00000 -0.00005 0.00009 0.00003 2.19257 A45 2.02898 -0.00002 -0.00022 -0.00007 -0.00028 2.02870 A46 2.13296 0.00001 0.00008 0.00004 0.00013 2.13308 A47 1.93020 -0.00003 -0.00011 -0.00013 -0.00024 1.92996 A48 1.94426 0.00001 0.00010 -0.00004 0.00006 1.94432 A49 1.99218 0.00002 0.00004 -0.00002 0.00001 1.99220 A50 2.19577 0.00001 -0.00014 0.00011 -0.00003 2.19574 A51 2.09514 -0.00003 0.00010 -0.00008 0.00001 2.09515 A52 1.93200 0.00004 0.00009 -0.00001 0.00008 1.93208 A53 2.10322 -0.00006 -0.00007 -0.00013 -0.00020 2.10302 A54 2.24790 0.00002 -0.00001 0.00014 0.00012 2.24802 A55 1.99673 -0.00001 0.00003 -0.00003 -0.00000 1.99673 A56 2.07766 -0.00001 0.00003 -0.00002 0.00002 2.07767 A57 2.20875 0.00002 -0.00007 0.00005 -0.00002 2.20874 A58 2.11890 0.00001 -0.00006 0.00004 -0.00002 2.11888 A59 2.08756 -0.00000 0.00004 -0.00002 0.00002 2.08758 A60 2.07673 -0.00001 0.00002 -0.00002 -0.00000 2.07673 A61 2.10776 0.00000 -0.00001 0.00000 -0.00001 2.10775 A62 2.10181 0.00000 0.00008 -0.00001 0.00006 2.10187 A63 2.07355 -0.00001 -0.00006 0.00001 -0.00005 2.07350 A64 2.08907 -0.00000 -0.00010 0.00004 -0.00006 2.08901 A65 2.09980 -0.00000 -0.00006 -0.00001 -0.00006 2.09974 A66 2.09430 0.00001 0.00015 -0.00004 0.00012 2.09441 A67 2.09595 0.00001 0.00019 -0.00006 0.00012 2.09607 A68 2.09271 -0.00000 -0.00010 0.00006 -0.00004 2.09267 A69 2.09452 -0.00001 -0.00009 0.00001 -0.00008 2.09444 A70 2.08943 -0.00002 -0.00016 0.00002 -0.00013 2.08930 A71 2.09402 0.00002 0.00016 -0.00001 0.00014 2.09416 A72 2.09974 0.00000 0.00000 -0.00001 -0.00001 2.09973 A73 2.10740 0.00002 0.00007 0.00002 0.00008 2.10748 A74 2.07882 -0.00000 0.00004 0.00000 0.00005 2.07887 A75 2.09697 -0.00002 -0.00011 -0.00002 -0.00013 2.09684 A76 3.14111 0.00001 0.00049 -0.00028 0.00022 3.14133 A77 3.14185 -0.00002 0.00007 -0.00080 -0.00073 3.14112 D1 0.00760 0.00001 0.00009 -0.00002 0.00007 0.00767 D2 3.13396 0.00001 0.00006 0.00012 0.00017 3.13413 D3 -0.00859 -0.00000 -0.00011 0.00006 -0.00005 -0.00865 D4 3.12184 -0.00000 -0.00011 0.00011 0.00001 3.12184 D5 -0.85356 0.00002 0.00138 0.00023 0.00161 -0.85195 D6 1.68385 0.00003 0.00146 0.00043 0.00190 1.68574 D7 2.90794 -0.00000 0.00116 0.00023 0.00138 2.90932 D8 -0.00806 0.00000 -0.00003 0.00014 0.00011 -0.00795 D9 3.13418 -0.00000 -0.00007 -0.00002 -0.00010 3.13409 D10 0.00692 0.00000 -0.00001 0.00012 0.00011 0.00703 D11 -3.12988 -0.00001 -0.00047 0.00000 -0.00047 -3.13035 D12 -0.00105 0.00001 -0.00005 0.00038 0.00033 -0.00072 D13 3.12204 -0.00001 -0.00011 -0.00034 -0.00046 3.12158 D14 0.00576 -0.00001 0.00006 -0.00032 -0.00027 0.00549 D15 -3.13647 -0.00000 0.00010 -0.00017 -0.00007 -3.13654 D16 -0.00393 -0.00001 0.00004 -0.00032 -0.00029 -0.00422 D17 3.13309 0.00001 0.00049 -0.00022 0.00027 3.13336 D18 -3.12446 0.00001 0.00011 0.00049 0.00061 -3.12386 D19 0.01256 0.00002 0.00056 0.00060 0.00116 0.01372 D20 -0.83881 -0.00000 -0.00174 0.00005 -0.00169 -0.84050 D21 -2.98949 -0.00000 -0.00217 0.00024 -0.00193 -2.99142 D22 1.22014 0.00001 -0.00224 0.00044 -0.00181 1.21834 D23 2.27983 -0.00002 -0.00182 -0.00084 -0.00266 2.27717 D24 0.12914 -0.00002 -0.00225 -0.00065 -0.00290 0.12625 D25 -1.94441 -0.00001 -0.00232 -0.00045 -0.00278 -1.94718 D26 -0.00433 -0.00001 -0.00004 -0.00003 -0.00007 -0.00441 D27 -3.13165 -0.00001 -0.00000 -0.00016 -0.00016 -3.13182 D28 -0.00258 0.00000 -0.00005 0.00008 0.00003 -0.00255 D29 -3.13488 0.00001 0.00008 0.00004 0.00012 -3.13476 D30 1.17202 -0.00002 -0.00047 0.00007 -0.00040 1.17162 D31 -1.32407 -0.00004 -0.00043 -0.00011 -0.00054 -1.32461 D32 -2.62993 -0.00000 -0.00040 0.00007 -0.00033 -2.63026 D33 -3.00280 -0.00000 0.00002 -0.00014 -0.00012 -3.00292 D34 0.78430 -0.00002 0.00006 -0.00032 -0.00026 0.78404 D35 -0.52156 0.00001 0.00009 -0.00014 -0.00005 -0.52161 D36 -0.90440 -0.00000 -0.00011 -0.00009 -0.00019 -0.90459 D37 2.88270 -0.00002 -0.00006 -0.00027 -0.00033 2.88237 D38 1.57684 0.00001 -0.00003 -0.00009 -0.00012 1.57672 D39 -0.03263 -0.00004 -0.00072 -0.00040 -0.00113 -0.03376 D40 -2.58465 -0.00002 0.00054 -0.00033 0.00021 -2.58444 D41 2.45172 -0.00002 -0.00081 -0.00012 -0.00093 2.45079 D42 -0.10029 -0.00000 0.00045 -0.00005 0.00040 -0.09989 D43 0.07614 0.00002 0.00039 0.00021 0.00060 0.07674 D44 2.67025 0.00000 0.00005 0.00015 0.00020 2.67045 D45 -2.39391 0.00001 0.00036 0.00010 0.00046 -2.39345 D46 0.20020 -0.00001 0.00002 0.00004 0.00006 0.20026 D47 -2.90414 0.00001 0.00229 0.00004 0.00233 -2.90181 D48 0.25550 0.00000 0.00189 -0.00013 0.00177 0.25727 D49 -0.28042 -0.00000 0.00103 0.00002 0.00105 -0.27937 D50 2.87922 -0.00001 0.00063 -0.00014 0.00049 2.87971 D51 2.27192 0.00000 0.00227 0.00012 0.00239 2.27431 D52 -0.85162 -0.00000 0.00187 -0.00004 0.00183 -0.84979 D53 0.07123 -0.00001 -0.00296 -0.00019 -0.00315 0.06807 D54 3.09643 -0.00001 -0.00273 -0.00001 -0.00274 3.09370 D55 -2.50470 -0.00000 -0.00171 -0.00006 -0.00177 -2.50647 D56 0.52051 -0.00000 -0.00148 0.00012 -0.00135 0.51916 D57 1.23330 -0.00002 -0.00300 -0.00024 -0.00324 1.23006 D58 -2.02468 -0.00002 -0.00277 -0.00005 -0.00282 -2.02750 D59 -0.22002 -0.00001 -0.00050 -0.00050 -0.00100 -0.22102 D60 -2.56247 0.00000 -0.00062 -0.00033 -0.00095 -2.56342 D61 2.28260 -0.00000 0.00075 -0.00036 0.00039 2.28299 D62 -0.05985 0.00001 0.00062 -0.00018 0.00044 -0.05941 D63 3.13307 0.00000 -0.00023 -0.00006 -0.00029 3.13278 D64 -0.20254 -0.00000 -0.00071 0.00016 -0.00055 -0.20309 D65 -0.02679 0.00001 0.00018 0.00010 0.00028 -0.02651 D66 2.92079 0.00001 -0.00031 0.00033 0.00002 2.92081 D67 -2.83479 -0.00001 0.00021 -0.00029 -0.00008 -2.83488 D68 0.48962 0.00000 0.00053 -0.00034 0.00019 0.48981 D69 0.49699 -0.00000 0.00072 -0.00049 0.00022 0.49721 D70 -2.46178 0.00001 0.00105 -0.00055 0.00050 -2.46128 D71 -0.26203 0.00001 -0.00125 0.00070 -0.00055 -0.26258 D72 2.68433 -0.00000 -0.00160 0.00079 -0.00081 2.68353 D73 2.76456 0.00000 0.00187 -0.00029 0.00158 2.76614 D74 -0.25688 0.00000 0.00164 -0.00050 0.00115 -0.25573 D75 -0.06852 -0.00003 0.00000 -0.00031 -0.00030 -0.06883 D76 3.05701 -0.00003 -0.00003 -0.00017 -0.00020 3.05681 D77 1.26143 0.00003 0.00037 -0.00003 0.00034 1.26177 D78 -1.89623 0.00003 0.00033 0.00011 0.00044 -1.89578 D79 -2.68489 -0.00000 0.00041 -0.00024 0.00017 -2.68471 D80 0.44065 -0.00000 0.00038 -0.00010 0.00027 0.44092 D81 0.00825 0.00000 0.00012 -0.00009 0.00003 0.00828 D82 3.13973 -0.00000 -0.00002 -0.00005 -0.00007 3.13966 D83 -3.12100 -0.00000 0.00011 -0.00015 -0.00004 -3.12104 D84 0.01048 -0.00000 -0.00003 -0.00011 -0.00014 0.01034 D85 -2.95314 -0.00000 0.00035 0.00001 0.00036 -2.95278 D86 0.18899 -0.00000 0.00024 0.00009 0.00033 0.18931 D87 0.19899 0.00000 0.00050 -0.00004 0.00046 0.19945 D88 -2.94207 0.00000 0.00038 0.00005 0.00043 -2.94164 D89 -3.13212 -0.00000 -0.00011 0.00005 -0.00006 -3.13218 D90 0.02211 -0.00000 -0.00013 0.00002 -0.00011 0.02201 D91 0.00894 -0.00000 0.00001 -0.00003 -0.00003 0.00891 D92 -3.12001 -0.00000 -0.00001 -0.00006 -0.00007 -3.12009 D93 3.13408 0.00000 0.00013 -0.00006 0.00007 3.13415 D94 -0.00657 0.00000 0.00018 -0.00005 0.00013 -0.00644 D95 -0.00698 0.00000 0.00001 0.00002 0.00004 -0.00695 D96 3.13555 0.00000 0.00006 0.00003 0.00010 3.13565 D97 -0.00477 -0.00000 -0.00004 0.00001 -0.00003 -0.00480 D98 -3.14009 0.00000 0.00001 -0.00001 -0.00000 -3.14009 D99 3.12438 0.00000 -0.00002 0.00004 0.00002 3.12440 D100 -0.01093 0.00000 0.00003 0.00002 0.00005 -0.01089 D101 -0.00145 0.00000 0.00005 0.00002 0.00007 -0.00138 D102 -3.13966 0.00000 0.00007 0.00005 0.00012 -3.13955 D103 3.13389 0.00000 0.00000 0.00004 0.00005 3.13393 D104 -0.00433 0.00000 0.00002 0.00007 0.00009 -0.00424 D105 0.00337 -0.00000 -0.00003 -0.00003 -0.00006 0.00331 D106 -3.13996 -0.00000 -0.00001 -0.00003 -0.00004 -3.14000 D107 3.14158 -0.00000 -0.00005 -0.00006 -0.00011 3.14147 D108 -0.00175 -0.00000 -0.00003 -0.00005 -0.00008 -0.00183 D109 0.00090 0.00000 0.00000 0.00001 0.00001 0.00091 D110 3.14155 -0.00000 -0.00005 -0.00000 -0.00005 3.14150 D111 -3.13894 -0.00000 -0.00002 0.00000 -0.00002 -3.13896 D112 0.00170 -0.00000 -0.00007 -0.00001 -0.00008 0.00162 Item Value Threshold Converged? Maximum Force 0.000177 0.000002 NO RMS Force 0.000033 0.000001 NO Maximum Displacement 0.009111 0.000006 NO RMS Displacement 0.001417 0.000004 NO Predicted change in Energy=-5.308039D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698497 5.256359 7.295433 2 9 0 -1.102550 8.024154 3.899000 3 9 0 3.911657 9.707044 3.992435 4 8 0 3.115268 5.639672 4.847695 5 1 0 3.293302 5.420210 3.911571 6 7 0 5.253396 7.452772 0.931332 7 7 0 4.380561 6.033069 2.446408 8 7 0 4.971414 7.081790 3.067966 9 7 0 2.057095 7.510454 8.468771 10 7 0 -0.508974 9.397451 15.389310 11 6 0 4.573676 6.305191 1.168171 12 6 0 5.480894 7.914879 2.149131 13 6 0 4.954701 7.172285 4.517912 14 6 0 3.552428 6.929899 5.045869 15 6 0 2.441349 8.032588 4.940777 16 6 0 1.079692 7.561462 4.600464 17 6 0 0.132680 8.439400 4.219809 18 6 0 0.374213 9.859104 4.388124 19 6 0 1.662677 10.257454 4.344140 20 6 0 2.679346 9.398900 4.451627 21 6 0 3.100376 7.552479 6.298470 22 6 0 2.320022 6.883280 7.359204 23 6 0 1.044071 5.476195 8.865025 24 6 0 1.333547 6.725759 9.338704 25 6 0 0.939121 7.282879 10.647231 26 6 0 0.403548 6.470753 11.654559 27 6 0 0.027385 7.009641 12.874263 28 6 0 0.189161 8.380425 13.106025 29 6 0 0.729849 9.201232 12.110451 30 6 0 1.100489 8.651508 10.893294 31 6 0 -0.196713 8.943066 14.368973 32 1 0 4.211158 5.651990 0.387977 33 1 0 5.994885 8.828265 2.407972 34 1 0 0.850402 6.506766 4.676942 35 1 0 -0.453332 10.488974 4.709088 36 1 0 3.740241 8.327843 6.706973 37 1 0 0.481322 4.685998 9.339817 38 1 0 0.286904 5.404368 11.496282 39 1 0 -0.385095 6.373887 13.649280 40 1 0 0.855740 10.262489 12.292400 41 1 0 1.519792 9.280638 10.117415 42 1 0 5.339149 8.148087 4.801483 43 1 0 5.601657 6.395340 4.933223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200222 0.000000 3 F 5.967954 5.289907 0.000000 4 O 2.854048 4.937182 4.231929 0.000000 5 H 3.744432 5.109227 4.331957 0.977849 0.000000 6 N 7.613364 7.037867 4.031421 4.816307 4.105496 7 N 5.595514 6.011568 4.013498 2.742609 1.924689 8 N 5.649394 6.202556 2.978202 2.948290 2.507704 9 N 2.566371 5.579431 5.319962 4.210908 5.163856 10 N 9.355877 11.587299 12.228107 11.763575 12.728482 11 C 6.849090 6.529304 4.470721 4.013573 3.154171 12 C 6.917996 6.812908 3.011998 4.249117 3.757010 13 C 4.689164 6.148091 2.790891 2.416852 2.489511 14 C 3.361299 4.917471 2.991873 1.376614 1.906028 15 C 3.715330 3.693858 2.421769 2.487745 2.934213 16 C 3.599900 2.338442 3.604615 2.810333 3.155884 17 C 4.694997 1.342066 3.992404 4.138665 4.381787 18 C 5.602806 2.405642 3.562751 5.052543 5.334038 19 C 5.807097 3.582214 2.341913 4.866981 5.122986 20 C 5.119564 4.061780 1.350704 3.805087 4.061844 21 C 2.869036 4.862563 3.258547 2.400792 3.206413 22 C 1.742766 4.998860 4.673551 2.913186 3.869628 23 C 1.714708 5.980090 7.061535 4.522779 5.440486 24 C 2.543086 6.100064 6.642086 4.952099 5.915985 25 C 3.989736 7.089184 7.681071 6.408617 7.374336 26 C 4.706765 8.051713 9.027101 7.374112 8.331158 27 C 6.081937 9.102820 10.062327 8.708481 9.670696 28 C 6.767634 9.304018 9.933500 9.180079 10.145766 29 C 6.299581 8.495359 8.733953 8.433420 9.385578 30 C 4.982897 7.359830 7.525867 7.048387 7.999636 31 C 8.198695 10.549183 11.186371 10.608316 11.573590 32 H 7.360905 6.796318 5.433717 4.592407 3.648547 33 H 7.423256 7.296803 2.760908 4.940806 4.601543 34 H 3.023124 2.592620 4.481251 2.431178 2.781035 35 H 6.220917 2.674521 4.492007 6.022445 6.353399 36 H 3.734839 5.606207 3.049639 3.327728 4.058123 37 H 2.446699 6.576810 8.097691 5.293990 6.157285 38 H 4.434145 8.155523 9.378677 7.229020 8.158831 39 H 6.779499 9.914942 11.082720 9.500501 10.452899 40 H 7.123290 8.904730 8.862086 9.049837 9.981367 41 H 4.918368 6.864701 6.589251 6.600919 7.520688 42 H 5.276004 6.505792 2.263326 3.352600 3.524024 43 H 4.702336 6.976320 3.835175 2.600092 2.706132 6 7 8 9 10 6 N 0.000000 7 N 2.252299 0.000000 8 N 2.186857 1.354716 0.000000 9 N 8.187347 6.621934 6.151887 0.000000 10 N 15.685019 14.238867 13.682561 7.618355 0.000000 11 C 1.354642 1.321074 2.090579 7.815664 15.415454 12 C 1.322245 2.200071 1.340844 7.198876 14.607494 13 C 3.609909 2.432813 1.452864 4.911188 12.368929 14 C 4.482868 2.871812 2.438995 3.780122 11.382907 15 C 4.931474 3.739050 3.288262 3.587063 10.942537 16 C 5.558250 4.227491 4.210004 3.990203 11.058659 17 C 6.165164 5.194215 5.155889 4.756048 11.228862 18 C 6.445639 5.870232 5.530872 4.999993 11.046232 19 C 5.692693 5.369703 4.760378 4.971334 11.289441 20 C 4.775523 4.271282 3.540776 4.482284 11.392906 21 C 5.783736 4.334266 3.762777 2.408403 9.953627 22 C 7.088479 5.394834 5.048169 1.301391 8.877325 23 C 9.196127 7.255406 7.183861 2.306825 7.768816 24 C 9.304712 7.567553 7.258305 1.376971 6.866051 25 C 10.632052 8.981037 8.587496 2.459135 5.390335 26 C 11.809868 10.039833 9.745171 3.736902 4.831834 27 C 13.043816 11.342133 10.982354 4.876360 3.509243 28 C 13.218554 11.692106 11.194598 5.074461 2.595212 29 C 12.185741 10.805493 10.210262 4.228729 3.510570 30 C 10.859295 9.432124 8.870391 2.845243 4.833318 31 C 14.577203 13.098361 12.565295 6.476450 1.159768 32 H 2.150421 2.100252 3.131239 8.566978 16.166265 33 H 2.149942 3.228101 2.129145 7.346843 14.530633 34 H 5.857548 4.202581 4.461187 4.103836 11.178498 35 H 7.487102 6.952793 6.612870 5.413783 10.735999 36 H 6.034353 4.881435 4.038664 2.570027 9.725373 37 H 10.056358 8.033539 8.076934 3.349527 7.731420 38 H 11.852433 9.952563 9.787487 4.090843 5.633277 39 H 13.953593 12.179161 11.880974 5.838985 3.490701 40 H 12.502310 11.280776 10.589892 4.861799 3.493077 41 H 10.082907 8.807670 8.151280 2.477958 5.649992 42 H 3.933050 3.307351 2.068164 4.962606 12.159915 43 H 4.153863 2.794022 2.085091 5.129084 12.477269 11 12 13 14 15 11 C 0.000000 12 C 2.091990 0.000000 13 C 3.481063 2.537607 0.000000 14 C 4.058295 3.616664 1.517847 0.000000 15 C 4.665113 4.128677 2.689958 1.568905 0.000000 16 C 5.056360 5.050200 3.895378 2.590691 1.480501 17 C 5.795670 5.759012 4.994630 3.828269 2.452599 18 C 6.374471 5.905192 5.311940 4.371946 2.813296 19 C 5.846459 4.988437 4.515073 3.890528 2.431530 20 C 4.892914 3.918224 3.184250 2.685398 1.470619 21 C 5.481452 4.797418 2.598741 1.470023 1.583715 22 C 6.613776 6.180628 3.885613 2.621548 2.680376 23 C 8.508050 8.410458 6.088279 4.794900 4.887459 24 C 8.799599 8.384775 6.045840 4.836687 4.719830 25 C 10.198944 9.656336 7.328415 6.191060 5.948308 26 C 11.286351 10.872815 8.493343 7.334919 7.187964 27 C 12.577663 12.066013 9.702242 8.585804 8.355468 28 C 12.885765 12.176728 9.895739 8.853344 8.477300 29 C 11.953894 11.111032 8.922592 7.939410 7.463189 30 C 10.589913 9.807699 7.595298 6.570260 6.132979 31 C 14.282023 13.513583 11.256826 10.248374 9.832559 32 H 1.080182 3.136010 4.463241 4.874724 5.433917 33 H 3.150055 1.079565 2.876821 4.065451 4.435744 34 H 5.120046 5.460225 4.160946 2.759727 2.220101 35 H 7.437267 6.956607 6.346951 5.369036 3.803510 36 H 5.955172 4.896359 2.757211 2.179171 2.212181 37 H 9.281431 9.334204 7.031608 5.736268 5.864548 38 H 11.218636 10.984053 8.579715 7.389094 7.384025 39 H 13.430273 13.001458 10.608145 9.477970 9.304736 40 H 12.378681 11.392508 9.316303 8.419649 7.844296 41 H 9.913046 9.002732 6.899144 5.947954 5.404117 42 H 4.145259 2.666355 1.086463 2.176253 2.903445 43 H 3.903907 3.174074 1.093014 2.120798 3.559240 16 17 18 19 20 16 C 0.000000 17 C 1.346293 0.000000 18 C 2.412871 1.449906 0.000000 19 C 2.770190 2.379426 1.349354 0.000000 20 C 2.440743 2.731279 2.351479 1.335022 0.000000 21 C 2.639408 3.730239 4.049926 3.633631 2.645253 22 C 3.099838 4.130590 4.633467 4.572501 3.861536 23 C 4.747219 5.584733 6.300892 6.609200 6.126975 24 C 4.818067 5.530075 5.936869 6.125918 5.730653 25 C 6.054814 6.580246 6.792089 7.007181 6.774322 26 C 7.169873 7.695742 8.017659 8.328670 8.101576 27 C 8.358685 8.772392 8.958475 9.272835 9.147800 28 C 8.591177 8.886591 8.844350 9.081031 9.062942 29 C 7.694878 7.949795 7.758454 7.893122 7.905517 30 C 6.386576 6.746632 6.656050 6.766575 6.674313 31 C 9.947955 10.166991 10.039045 10.280186 10.336017 32 H 5.585446 6.251926 6.958673 6.584548 5.735768 33 H 5.529099 6.148123 6.047775 4.955739 3.936362 34 H 1.082038 2.111675 3.398285 3.852040 3.429320 35 H 3.306401 2.187134 1.088386 2.159695 3.326893 36 H 3.478972 4.383255 4.364855 3.690888 2.712793 37 H 5.575644 6.357992 7.161827 7.575851 7.137027 38 H 7.268692 7.885573 8.389172 8.752048 8.444361 39 H 9.243215 9.666921 9.924329 10.288883 10.155704 40 H 8.155464 8.307418 7.929197 7.989119 8.096237 41 H 5.795344 6.116659 5.871265 5.857073 5.784437 42 H 4.304360 5.246954 5.267735 4.263220 2.959981 43 H 4.681745 5.881909 6.294518 5.547838 4.218200 21 22 23 24 25 21 C 0.000000 22 C 1.477137 0.000000 23 C 3.889287 2.423930 0.000000 24 C 3.612225 2.217289 1.367326 0.000000 25 C 4.863684 3.588550 2.539957 1.475872 0.000000 26 C 6.093496 4.721560 3.030003 2.508607 1.400392 27 C 7.278667 5.973946 4.411246 3.779791 2.421898 28 C 7.450065 6.309356 5.210710 4.270860 2.795123 29 C 6.489754 5.520499 4.950498 3.764970 2.421753 30 C 5.130284 4.135661 3.768245 2.485875 1.399904 31 C 8.828224 7.727454 6.622098 5.706290 4.230567 32 H 6.307109 7.327378 9.051060 9.463041 10.891204 33 H 5.014159 6.465468 8.800026 8.612993 9.789502 34 H 2.963993 3.081570 4.317363 4.691846 6.021178 35 H 4.876267 5.264565 6.681466 6.228007 6.890538 36 H 1.085123 2.128189 4.478663 3.909586 4.946095 37 H 4.932134 3.483059 1.080058 2.210637 2.943247 38 H 6.288661 4.841092 2.738973 2.738006 2.162193 39 H 8.220219 6.866018 5.073210 4.653881 3.404719 40 H 6.950521 6.156266 5.889905 4.632610 3.404645 41 H 4.479857 3.741046 4.033433 2.677402 2.146840 42 H 2.758229 4.154130 6.488380 6.217253 7.367605 43 H 3.075594 4.110060 6.088964 6.142818 7.428113 26 27 28 29 30 26 C 0.000000 27 C 1.385487 0.000000 28 C 2.408227 1.399619 0.000000 29 C 2.787441 2.424858 1.399012 0.000000 30 C 2.412663 2.787744 2.408357 1.386017 0.000000 31 C 3.720307 2.454080 1.435444 2.454809 3.721301 32 H 11.920744 13.238372 13.615049 12.733147 11.359360 33 H 11.059850 12.184485 12.180120 11.045262 9.797297 34 H 6.992004 8.253867 8.660097 7.907702 6.580691 35 H 8.069691 8.888585 8.681436 7.605155 6.635891 36 H 6.249873 7.318362 7.318525 6.246827 4.959671 37 H 2.923941 4.254137 5.283793 5.303350 4.303711 38 H 1.084359 2.131451 3.384928 3.871638 3.401387 39 H 2.147150 1.083963 2.156639 3.406608 3.871689 40 H 3.871508 3.406722 2.156033 1.084075 2.147710 41 H 3.391793 3.871035 3.393044 2.145346 1.083332 42 H 8.610357 9.730399 9.774547 8.704929 7.438403 43 H 8.497199 9.721625 10.001519 9.117026 7.802132 31 32 33 34 35 31 C 0.000000 32 H 15.024272 0.000000 33 H 13.469024 4.165428 0.000000 34 H 10.048257 5.515482 6.083032 0.000000 35 H 9.786167 7.989110 7.045040 4.190315 0.000000 36 H 8.636223 6.878347 4.880087 3.973477 5.123289 37 H 6.623803 9.745781 9.777946 5.019345 7.482765 38 H 4.583516 11.783697 11.265056 6.930816 8.512766 39 H 2.674720 14.053784 13.156562 9.057978 9.842035 40 H 2.675946 13.199652 11.232530 8.491213 7.698805 41 H 4.597400 10.727185 8.925615 6.143387 5.882457 42 H 11.082176 5.194411 2.573233 4.781035 6.248290 43 H 11.364215 4.810958 3.528547 4.759466 7.312384 36 37 38 39 40 36 H 0.000000 37 H 5.551167 0.000000 38 H 6.588606 2.281270 0.000000 39 H 8.308548 4.708622 2.454985 0.000000 40 H 6.577249 6.321012 4.955675 4.301398 0.000000 41 H 4.179633 4.774285 4.294969 4.954984 2.477005 42 H 2.493935 7.495400 8.824597 10.686359 8.982511 43 H 3.216462 6.968339 8.503080 10.574087 9.572673 41 42 43 41 H 0.000000 42 H 6.642989 0.000000 43 H 7.201557 1.777185 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3250163 0.0642623 0.0618851 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.9675112213 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9333914422 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000768 0.001014 -0.000715 Rot= 1.000000 -0.000024 0.000012 0.000042 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 3.11D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1804 1311. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 617. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3235 1116. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005481 A.U. after 8 cycles NFock= 8 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 0.000007921 0.000008827 -0.000007949 2 9 -0.000083508 -0.000040542 -0.000010875 3 9 -0.000069021 -0.000022539 0.000026356 4 8 -0.000009580 0.000074061 0.000019215 5 1 0.000016978 -0.000026416 -0.000025590 6 7 0.000002640 -0.000012168 -0.000073994 7 7 0.000013703 -0.000010102 0.000072455 8 7 0.000032193 -0.000066795 -0.000066261 9 7 -0.000013486 -0.000009748 0.000033710 10 7 0.000020892 -0.000018257 -0.000015146 11 6 0.000013373 0.000079388 0.000030759 12 6 -0.000046073 -0.000014654 0.000075629 13 6 -0.000098272 0.000029368 0.000006095 14 6 0.000102965 -0.000107471 -0.000029563 15 6 -0.000043636 0.000085056 0.000058355 16 6 -0.000034609 -0.000031961 -0.000019618 17 6 0.000140334 0.000073516 0.000039279 18 6 -0.000036673 -0.000057585 -0.000035093 19 6 -0.000032030 0.000062987 0.000031566 20 6 0.000118019 -0.000032021 -0.000039678 21 6 -0.000049060 -0.000009120 -0.000015594 22 6 -0.000000528 -0.000050707 0.000004114 23 6 0.000006357 0.000032112 -0.000002205 24 6 0.000026356 0.000024108 -0.000017939 25 6 0.000001626 0.000031778 0.000009607 26 6 0.000008119 0.000018952 -0.000015460 27 6 0.000009792 0.000034866 -0.000001144 28 6 0.000019388 -0.000029059 -0.000024175 29 6 -0.000016973 -0.000013390 0.000039357 30 6 -0.000003842 -0.000060880 -0.000026393 31 6 -0.000045884 0.000038489 0.000037758 32 1 0.000004654 0.000003164 -0.000010112 33 1 0.000010541 0.000007893 -0.000017635 34 1 -0.000002732 -0.000002128 -0.000010357 35 1 0.000004354 0.000012289 -0.000005265 36 1 0.000002332 0.000019933 -0.000000733 37 1 0.000001181 -0.000018388 -0.000008759 38 1 0.000000233 -0.000014358 -0.000003117 39 1 -0.000002627 -0.000003396 0.000008275 40 1 -0.000001906 0.000003302 0.000001700 41 1 0.000003881 0.000006498 -0.000009630 42 1 0.000002449 0.000016647 -0.000002718 43 1 0.000020159 -0.000011551 0.000000770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140334 RMS 0.000038641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091073 RMS 0.000017328 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= -7.52D-07 DEPred=-5.31D-07 R= 1.42D+00 Trust test= 1.42D+00 RLast= 1.10D-02 DXMaxT set to 1.85D-01 ITU= 0 0 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00173 0.00538 0.01057 0.01089 0.01115 Eigenvalues --- 0.01449 0.01499 0.01650 0.01655 0.01788 Eigenvalues --- 0.01821 0.01860 0.01902 0.02023 0.02094 Eigenvalues --- 0.02107 0.02126 0.02157 0.02159 0.02187 Eigenvalues --- 0.02188 0.02197 0.02212 0.02215 0.02217 Eigenvalues --- 0.02325 0.02377 0.02406 0.02491 0.02510 Eigenvalues --- 0.02517 0.02575 0.02742 0.02879 0.03128 Eigenvalues --- 0.04373 0.04581 0.05055 0.05639 0.06521 Eigenvalues --- 0.06795 0.08967 0.09190 0.11034 0.12582 Eigenvalues --- 0.12949 0.15629 0.15849 0.15979 0.15998 Eigenvalues --- 0.16000 0.16001 0.16005 0.16039 0.16354 Eigenvalues --- 0.16645 0.17531 0.17847 0.20436 0.20828 Eigenvalues --- 0.21994 0.22675 0.22957 0.23262 0.23512 Eigenvalues --- 0.24037 0.24106 0.24307 0.24460 0.24702 Eigenvalues --- 0.24915 0.25000 0.25142 0.25725 0.26020 Eigenvalues --- 0.27661 0.30176 0.30651 0.31088 0.31933 Eigenvalues --- 0.32279 0.33350 0.33950 0.34525 0.34967 Eigenvalues --- 0.35009 0.35091 0.35226 0.35307 0.35343 Eigenvalues --- 0.35396 0.35428 0.35564 0.35688 0.35788 Eigenvalues --- 0.35929 0.35969 0.36877 0.37020 0.40431 Eigenvalues --- 0.41956 0.42537 0.43637 0.45774 0.46334 Eigenvalues --- 0.46494 0.46925 0.48020 0.48785 0.49359 Eigenvalues --- 0.50350 0.50798 0.51811 0.52528 0.54302 Eigenvalues --- 0.54549 0.56258 0.57822 0.58392 0.61478 Eigenvalues --- 0.62924 0.64648 1.29102 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-6.51079714D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11502 0.74703 -0.75538 -0.41317 0.16752 RFO-DIIS coefs: 0.17236 0.05088 -0.01455 -0.09454 0.02483 Iteration 1 RMS(Cart)= 0.00110811 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29335 -0.00003 0.00009 -0.00014 -0.00005 3.29330 R2 3.24033 0.00000 -0.00013 0.00010 -0.00004 3.24029 R3 2.53614 0.00009 0.00028 -0.00005 0.00023 2.53637 R4 2.55246 -0.00008 -0.00021 0.00008 -0.00013 2.55233 R5 1.84787 0.00003 -0.00034 0.00028 -0.00006 1.84780 R6 2.60142 -0.00004 0.00002 -0.00012 -0.00010 2.60132 R7 2.55990 -0.00003 0.00018 -0.00014 0.00004 2.55994 R8 2.49868 0.00002 0.00034 -0.00022 0.00012 2.49880 R9 2.56004 -0.00006 -0.00015 0.00003 -0.00012 2.55992 R10 2.49647 0.00003 -0.00004 0.00006 0.00001 2.49648 R11 2.53383 -0.00002 -0.00026 0.00015 -0.00010 2.53373 R12 2.74552 -0.00001 0.00009 -0.00009 -0.00000 2.74551 R13 2.45927 0.00001 0.00012 -0.00009 0.00003 2.45931 R14 2.60210 -0.00005 -0.00003 -0.00002 -0.00005 2.60205 R15 2.19164 -0.00003 0.00005 -0.00006 -0.00000 2.19164 R16 2.04125 0.00001 -0.00001 0.00001 -0.00000 2.04125 R17 2.04008 0.00001 -0.00003 0.00003 -0.00001 2.04008 R18 2.86832 -0.00005 -0.00009 -0.00006 -0.00015 2.86817 R19 2.05312 0.00001 -0.00007 0.00005 -0.00002 2.05309 R20 2.06550 0.00002 -0.00003 0.00005 0.00002 2.06552 R21 2.96480 0.00004 0.00066 0.00003 0.00070 2.96550 R22 2.77794 0.00002 -0.00009 0.00002 -0.00007 2.77787 R23 2.79774 0.00001 -0.00024 0.00008 -0.00017 2.79758 R24 2.77907 -0.00001 -0.00001 -0.00003 -0.00003 2.77903 R25 2.99279 0.00000 -0.00028 0.00002 -0.00026 2.99252 R26 2.54413 -0.00002 -0.00008 0.00007 -0.00001 2.54411 R27 2.04475 0.00000 0.00001 -0.00000 0.00000 2.04476 R28 2.73992 -0.00003 -0.00010 -0.00010 -0.00020 2.73973 R29 2.54991 0.00001 0.00019 -0.00002 0.00017 2.55008 R30 2.05675 0.00000 -0.00008 0.00007 -0.00001 2.05675 R31 2.52283 0.00006 0.00012 0.00004 0.00016 2.52299 R32 2.79138 -0.00001 0.00006 -0.00006 0.00001 2.79139 R33 2.05058 0.00001 -0.00001 0.00004 0.00003 2.05061 R34 2.58387 0.00001 0.00000 -0.00000 -0.00000 2.58387 R35 2.04101 0.00001 -0.00005 0.00007 0.00001 2.04102 R36 2.78899 0.00000 0.00005 -0.00004 0.00001 2.78901 R37 2.64636 -0.00001 0.00002 -0.00003 -0.00001 2.64635 R38 2.64543 -0.00004 -0.00014 0.00006 -0.00009 2.64535 R39 2.61819 0.00002 0.00016 -0.00011 0.00005 2.61824 R40 2.04914 0.00001 -0.00007 0.00008 0.00001 2.04915 R41 2.64490 -0.00002 -0.00010 0.00005 -0.00005 2.64485 R42 2.04839 0.00001 -0.00008 0.00007 -0.00001 2.04839 R43 2.64375 -0.00002 -0.00002 -0.00002 -0.00003 2.64372 R44 2.71260 0.00004 0.00005 0.00003 0.00008 2.71267 R45 2.61919 0.00003 0.00015 -0.00008 0.00007 2.61927 R46 2.04861 0.00000 -0.00010 0.00008 -0.00002 2.04859 R47 2.04720 0.00001 0.00000 0.00002 0.00002 2.04722 A1 1.55373 -0.00002 -0.00010 0.00009 -0.00002 1.55371 A2 1.86539 0.00003 0.00030 -0.00004 0.00026 1.86565 A3 1.79402 -0.00005 -0.00023 0.00003 -0.00020 1.79382 A4 1.79335 -0.00004 0.00006 -0.00024 -0.00018 1.79317 A5 1.90953 0.00003 0.00006 0.00010 0.00016 1.90969 A6 2.09565 -0.00001 -0.00003 -0.00009 -0.00011 2.09554 A7 2.27780 -0.00002 -0.00004 -0.00002 -0.00007 2.27773 A8 1.95000 0.00000 -0.00008 0.00007 -0.00002 1.94998 A9 2.00095 0.00004 0.00003 0.00017 0.00020 2.00116 A10 2.15844 -0.00003 -0.00002 -0.00013 -0.00015 2.15829 A11 2.12379 -0.00001 -0.00000 -0.00005 -0.00005 2.12374 A12 1.92689 0.00001 0.00009 -0.00007 0.00001 1.92690 A13 2.21234 -0.00003 0.00007 -0.00016 -0.00008 2.21225 A14 2.14395 0.00001 -0.00015 0.00023 0.00007 2.14402 A15 1.92604 -0.00000 0.00004 -0.00008 -0.00004 1.92600 A16 1.88846 0.00000 0.00012 -0.00009 0.00003 1.88850 A17 1.90511 -0.00001 -0.00015 0.00005 -0.00010 1.90501 A18 1.96011 -0.00000 -0.00006 0.00011 0.00005 1.96016 A19 1.87670 0.00001 0.00009 -0.00003 0.00006 1.87676 A20 1.90690 -0.00000 -0.00005 0.00004 -0.00001 1.90689 A21 1.97466 0.00001 0.00006 0.00001 0.00007 1.97474 A22 2.00887 0.00001 -0.00013 0.00001 -0.00012 2.00875 A23 2.00639 0.00000 0.00000 -0.00003 -0.00003 2.00637 A24 2.11616 -0.00002 0.00008 -0.00006 0.00002 2.11618 A25 2.10930 -0.00000 0.00012 0.00006 0.00017 2.10947 A26 2.02983 0.00001 -0.00019 -0.00016 -0.00034 2.02948 A27 2.16598 -0.00002 -0.00030 0.00007 -0.00023 2.16575 A28 1.94769 0.00001 -0.00000 0.00011 0.00011 1.94780 A29 2.07523 0.00001 0.00039 0.00000 0.00039 2.07562 A30 2.09376 -0.00001 0.00021 -0.00009 0.00012 2.09388 A31 2.09952 -0.00002 0.00014 -0.00011 0.00003 2.09955 A32 2.08154 0.00002 -0.00004 0.00009 0.00005 2.08159 A33 2.10199 0.00000 -0.00010 0.00002 -0.00007 2.10192 A34 2.10975 -0.00003 -0.00027 0.00006 -0.00021 2.10954 A35 2.07606 -0.00000 0.00018 -0.00012 0.00006 2.07612 A36 2.08120 0.00004 0.00003 0.00010 0.00013 2.08133 A37 2.03125 0.00000 0.00004 0.00012 0.00016 2.03140 A38 2.06489 0.00001 0.00012 -0.00007 0.00006 2.06495 A39 2.17098 -0.00002 -0.00015 -0.00006 -0.00022 2.17076 A40 2.13494 -0.00002 -0.00028 0.00002 -0.00026 2.13469 A41 2.06313 -0.00001 -0.00007 -0.00003 -0.00011 2.06302 A42 2.11847 0.00001 -0.00022 0.00009 -0.00013 2.11834 A43 2.09558 0.00000 0.00035 -0.00007 0.00028 2.09586 A44 2.19257 0.00001 0.00008 -0.00001 0.00007 2.19264 A45 2.02870 -0.00001 -0.00021 0.00003 -0.00018 2.02852 A46 2.13308 0.00002 0.00004 0.00005 0.00010 2.13318 A47 1.92996 -0.00002 -0.00029 0.00005 -0.00024 1.92972 A48 1.94432 -0.00000 0.00007 -0.00006 0.00001 1.94432 A49 1.99220 0.00002 0.00007 -0.00005 0.00002 1.99222 A50 2.19574 0.00002 -0.00001 0.00004 0.00003 2.19577 A51 2.09515 -0.00003 -0.00006 0.00001 -0.00005 2.09510 A52 1.93208 0.00001 0.00016 -0.00013 0.00003 1.93211 A53 2.10302 -0.00002 -0.00028 0.00013 -0.00015 2.10287 A54 2.24802 0.00001 0.00012 0.00000 0.00013 2.24815 A55 1.99673 -0.00001 -0.00004 0.00003 -0.00001 1.99672 A56 2.07767 -0.00001 0.00003 -0.00004 -0.00001 2.07767 A57 2.20874 0.00002 0.00001 0.00001 0.00002 2.20876 A58 2.11888 0.00001 0.00001 -0.00000 0.00000 2.11888 A59 2.08758 -0.00001 0.00003 -0.00003 -0.00000 2.08758 A60 2.07673 -0.00001 -0.00004 0.00004 -0.00000 2.07672 A61 2.10775 0.00000 0.00001 -0.00002 -0.00001 2.10774 A62 2.10187 -0.00000 0.00005 -0.00002 0.00003 2.10190 A63 2.07350 -0.00000 -0.00006 0.00004 -0.00002 2.07349 A64 2.08901 0.00001 -0.00006 0.00005 -0.00001 2.08901 A65 2.09974 0.00000 -0.00005 0.00002 -0.00003 2.09971 A66 2.09441 -0.00001 0.00010 -0.00007 0.00004 2.09445 A67 2.09607 -0.00001 0.00012 -0.00008 0.00003 2.09610 A68 2.09267 0.00001 -0.00004 0.00005 0.00001 2.09268 A69 2.09444 0.00000 -0.00007 0.00004 -0.00004 2.09440 A70 2.08930 0.00001 -0.00014 0.00009 -0.00005 2.08925 A71 2.09416 -0.00000 0.00014 -0.00008 0.00006 2.09422 A72 2.09973 -0.00000 -0.00000 -0.00001 -0.00002 2.09971 A73 2.10748 0.00000 0.00011 -0.00007 0.00003 2.10752 A74 2.07887 -0.00000 0.00002 0.00002 0.00004 2.07890 A75 2.09684 -0.00000 -0.00013 0.00006 -0.00007 2.09676 A76 3.14133 -0.00001 0.00020 -0.00020 0.00000 3.14133 A77 3.14112 0.00003 0.00026 0.00032 0.00058 3.14170 D1 0.00767 0.00000 -0.00008 0.00014 0.00006 0.00773 D2 3.13413 0.00000 0.00021 -0.00011 0.00010 3.13422 D3 -0.00865 -0.00000 0.00006 -0.00011 -0.00005 -0.00870 D4 3.12184 0.00000 0.00002 0.00000 0.00003 3.12187 D5 -0.85195 0.00002 0.00109 0.00017 0.00126 -0.85069 D6 1.68574 0.00001 0.00113 0.00010 0.00123 1.68697 D7 2.90932 0.00000 0.00080 0.00009 0.00089 2.91021 D8 -0.00795 -0.00001 -0.00001 -0.00029 -0.00030 -0.00825 D9 3.13409 0.00000 -0.00001 0.00002 0.00001 3.13409 D10 0.00703 0.00000 0.00005 0.00018 0.00023 0.00726 D11 -3.13035 0.00000 -0.00042 0.00042 0.00000 -3.13035 D12 -0.00072 -0.00001 0.00006 -0.00015 -0.00008 -0.00081 D13 3.12158 -0.00002 -0.00045 -0.00048 -0.00093 3.12065 D14 0.00549 0.00001 -0.00004 0.00028 0.00024 0.00573 D15 -3.13654 -0.00000 -0.00003 -0.00003 -0.00006 -3.13660 D16 -0.00422 0.00000 -0.00007 -0.00002 -0.00010 -0.00432 D17 3.13336 0.00000 0.00038 -0.00026 0.00012 3.13348 D18 -3.12386 0.00001 0.00051 0.00036 0.00087 -3.12299 D19 0.01372 0.00001 0.00096 0.00012 0.00109 0.01481 D20 -0.84050 -0.00000 -0.00095 0.00010 -0.00084 -0.84134 D21 -2.99142 0.00000 -0.00097 0.00007 -0.00090 -2.99232 D22 1.21834 0.00001 -0.00090 0.00005 -0.00085 1.21748 D23 2.27717 -0.00002 -0.00159 -0.00031 -0.00190 2.27527 D24 0.12625 -0.00001 -0.00162 -0.00034 -0.00196 0.12429 D25 -1.94718 -0.00001 -0.00154 -0.00036 -0.00191 -1.94909 D26 -0.00441 -0.00000 0.00008 -0.00013 -0.00005 -0.00445 D27 -3.13182 -0.00000 -0.00019 0.00011 -0.00008 -3.13190 D28 -0.00255 -0.00000 -0.00004 0.00004 0.00000 -0.00255 D29 -3.13476 0.00000 0.00009 -0.00001 0.00009 -3.13467 D30 1.17162 -0.00001 -0.00028 0.00003 -0.00025 1.17137 D31 -1.32461 -0.00002 -0.00024 0.00007 -0.00017 -1.32477 D32 -2.63026 0.00001 -0.00001 0.00007 0.00006 -2.63019 D33 -3.00292 -0.00001 -0.00014 -0.00007 -0.00020 -3.00312 D34 0.78404 -0.00002 -0.00009 -0.00003 -0.00012 0.78392 D35 -0.52161 0.00001 0.00013 -0.00002 0.00011 -0.52150 D36 -0.90459 -0.00000 -0.00018 0.00003 -0.00015 -0.90474 D37 2.88237 -0.00001 -0.00013 0.00007 -0.00006 2.88230 D38 1.57672 0.00001 0.00009 0.00008 0.00017 1.57689 D39 -0.03376 -0.00001 -0.00059 -0.00013 -0.00071 -0.03448 D40 -2.58444 -0.00001 0.00035 -0.00020 0.00015 -2.58429 D41 2.45079 -0.00001 -0.00056 -0.00017 -0.00073 2.45006 D42 -0.09989 -0.00000 0.00038 -0.00024 0.00014 -0.09975 D43 0.07674 0.00002 0.00047 0.00005 0.00052 0.07726 D44 2.67045 0.00001 0.00036 -0.00007 0.00028 2.67073 D45 -2.39345 -0.00000 0.00018 -0.00001 0.00016 -2.39328 D46 0.20026 -0.00001 0.00007 -0.00014 -0.00007 0.20019 D47 -2.90181 0.00001 0.00171 -0.00007 0.00165 -2.90017 D48 0.25727 0.00000 0.00119 0.00011 0.00130 0.25857 D49 -0.27937 -0.00001 0.00080 -0.00001 0.00079 -0.27858 D50 2.87971 -0.00001 0.00027 0.00017 0.00045 2.88016 D51 2.27431 0.00000 0.00179 -0.00001 0.00179 2.27610 D52 -0.84979 -0.00000 0.00127 0.00017 0.00144 -0.84835 D53 0.06807 -0.00000 -0.00232 0.00007 -0.00225 0.06583 D54 3.09370 -0.00000 -0.00182 0.00002 -0.00181 3.09189 D55 -2.50647 0.00000 -0.00137 0.00008 -0.00129 -2.50775 D56 0.51916 0.00000 -0.00087 0.00003 -0.00085 0.51831 D57 1.23006 -0.00001 -0.00244 0.00005 -0.00239 1.22767 D58 -2.02750 -0.00001 -0.00195 -0.00001 -0.00196 -2.02946 D59 -0.22102 -0.00001 -0.00074 -0.00017 -0.00091 -0.22193 D60 -2.56342 0.00000 -0.00054 -0.00019 -0.00073 -2.56415 D61 2.28299 0.00000 0.00027 -0.00010 0.00017 2.28316 D62 -0.05941 0.00001 0.00047 -0.00012 0.00035 -0.05906 D63 3.13278 0.00000 -0.00011 -0.00003 -0.00014 3.13264 D64 -0.20309 0.00000 -0.00048 0.00023 -0.00025 -0.20334 D65 -0.02651 0.00001 0.00042 -0.00021 0.00021 -0.02630 D66 2.92081 0.00001 0.00006 0.00005 0.00010 2.92091 D67 -2.83488 -0.00001 -0.00018 -0.00023 -0.00041 -2.83529 D68 0.48981 -0.00000 -0.00019 -0.00018 -0.00037 0.48944 D69 0.49721 -0.00001 0.00023 -0.00051 -0.00027 0.49694 D70 -2.46128 0.00000 0.00022 -0.00045 -0.00023 -2.46151 D71 -0.26258 0.00002 -0.00034 0.00057 0.00022 -0.26235 D72 2.68353 0.00001 -0.00030 0.00051 0.00021 2.68374 D73 2.76614 -0.00001 0.00123 -0.00039 0.00083 2.76697 D74 -0.25573 -0.00001 0.00070 -0.00032 0.00038 -0.25535 D75 -0.06883 -0.00002 -0.00008 -0.00009 -0.00017 -0.06899 D76 3.05681 -0.00002 0.00023 -0.00036 -0.00012 3.05669 D77 1.26177 0.00001 0.00045 -0.00006 0.00039 1.26216 D78 -1.89578 0.00001 0.00076 -0.00032 0.00043 -1.89535 D79 -2.68471 -0.00000 0.00010 0.00001 0.00011 -2.68460 D80 0.44092 -0.00000 0.00041 -0.00026 0.00015 0.44108 D81 0.00828 0.00000 -0.00002 0.00006 0.00004 0.00832 D82 3.13966 -0.00000 -0.00017 0.00011 -0.00005 3.13960 D83 -3.12104 -0.00000 0.00002 -0.00006 -0.00005 -3.12108 D84 0.01034 -0.00000 -0.00013 -0.00001 -0.00014 0.01020 D85 -2.95278 -0.00000 0.00029 -0.00006 0.00023 -2.95256 D86 0.18931 -0.00000 0.00020 0.00003 0.00023 0.18955 D87 0.19945 0.00000 0.00044 -0.00012 0.00032 0.19977 D88 -2.94164 0.00000 0.00036 -0.00003 0.00033 -2.94131 D89 -3.13218 -0.00000 -0.00012 0.00010 -0.00001 -3.13219 D90 0.02201 -0.00000 -0.00016 0.00013 -0.00003 0.02198 D91 0.00891 -0.00000 -0.00003 0.00001 -0.00002 0.00889 D92 -3.12009 -0.00000 -0.00008 0.00005 -0.00003 -3.12012 D93 3.13415 0.00000 0.00013 -0.00011 0.00001 3.13416 D94 -0.00644 0.00000 0.00019 -0.00017 0.00003 -0.00641 D95 -0.00695 0.00000 0.00004 -0.00003 0.00002 -0.00693 D96 3.13565 -0.00000 0.00011 -0.00008 0.00003 3.13568 D97 -0.00480 0.00000 -0.00003 0.00004 0.00001 -0.00479 D98 -3.14009 -0.00000 0.00001 -0.00001 -0.00000 -3.14009 D99 3.12440 0.00000 0.00002 0.00000 0.00002 3.12442 D100 -0.01089 -0.00000 0.00005 -0.00004 0.00001 -0.01088 D101 -0.00138 -0.00000 0.00008 -0.00007 0.00000 -0.00137 D102 -3.13955 -0.00000 0.00011 -0.00010 0.00001 -3.13954 D103 3.13393 -0.00000 0.00004 -0.00002 0.00002 3.13395 D104 -0.00424 -0.00000 0.00007 -0.00005 0.00002 -0.00422 D105 0.00331 0.00000 -0.00006 0.00006 -0.00001 0.00330 D106 -3.14000 0.00000 -0.00003 0.00001 -0.00001 -3.14001 D107 3.14147 0.00000 -0.00010 0.00008 -0.00001 3.14146 D108 -0.00183 0.00000 -0.00006 0.00004 -0.00002 -0.00185 D109 0.00091 -0.00000 0.00000 -0.00001 -0.00000 0.00091 D110 3.14150 -0.00000 -0.00007 0.00004 -0.00002 3.14147 D111 -3.13896 0.00000 -0.00003 0.00004 0.00000 -3.13896 D112 0.00162 0.00000 -0.00010 0.00009 -0.00001 0.00161 Item Value Threshold Converged? Maximum Force 0.000091 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.008134 0.000006 NO RMS Displacement 0.001108 0.000004 NO Predicted change in Energy=-2.672012D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698444 5.256113 7.295720 2 9 0 -1.101451 8.023866 3.896049 3 9 0 3.912913 9.707440 3.995577 4 8 0 3.114944 5.639737 4.847673 5 1 0 3.293761 5.419856 3.911831 6 7 0 5.251249 7.453767 0.931514 7 7 0 4.381033 6.032457 2.446840 8 7 0 4.971261 7.081557 3.068214 9 7 0 2.057231 7.510172 8.469088 10 7 0 -0.508307 9.397474 15.389724 11 6 0 4.572770 6.305473 1.168580 12 6 0 5.479096 7.915606 2.149420 13 6 0 4.954699 7.171945 4.518168 14 6 0 3.552492 6.929728 5.046159 15 6 0 2.441339 8.032900 4.941411 16 6 0 1.080016 7.561759 4.600164 17 6 0 0.133515 8.439517 4.217854 18 6 0 0.374783 9.859246 4.385429 19 6 0 1.663329 10.257800 4.342999 20 6 0 2.679826 9.399148 4.452373 21 6 0 3.100362 7.552204 6.298737 22 6 0 2.320057 6.882972 7.359490 23 6 0 1.044045 5.476020 8.865293 24 6 0 1.333644 6.725542 9.339008 25 6 0 0.939215 7.282721 10.647518 26 6 0 0.403839 6.470606 11.654954 27 6 0 0.027685 7.009567 12.874657 28 6 0 0.189274 8.380374 13.106257 29 6 0 0.729745 9.201183 12.110592 30 6 0 1.100375 8.651352 10.893436 31 6 0 -0.196577 8.943112 14.369215 32 1 0 4.210357 5.652216 0.388385 33 1 0 5.992399 8.829387 2.408224 34 1 0 0.850508 6.507131 4.676957 35 1 0 -0.453169 10.489393 4.704783 36 1 0 3.740385 8.327452 6.707250 37 1 0 0.481286 4.685760 9.339981 38 1 0 0.287316 5.404186 11.496798 39 1 0 -0.384645 6.373805 13.649744 40 1 0 0.855493 10.262474 12.292383 41 1 0 1.519499 9.280522 10.117476 42 1 0 5.339363 8.147628 4.801807 43 1 0 5.601603 6.394828 4.933264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201695 0.000000 3 F 5.967338 5.290385 0.000000 4 O 2.854220 4.936360 4.231906 0.000000 5 H 3.744670 5.108718 4.332867 0.977816 0.000000 6 N 7.612833 7.033511 4.032203 4.815683 4.104978 7 N 5.595590 6.010287 4.015373 2.742482 1.924484 8 N 5.649370 6.200894 2.979155 2.948090 2.507379 9 N 2.566378 5.581563 5.318256 4.210929 5.164012 10 N 9.355935 11.590651 12.225787 11.763646 12.728676 11 C 6.848705 6.526005 4.472214 4.013003 3.153666 12 C 6.917416 6.809261 3.011958 4.248454 3.756402 13 C 4.689179 6.147337 2.790547 2.416802 2.489212 14 C 3.361399 4.917223 2.991540 1.376561 1.906136 15 C 3.715536 3.693809 2.421614 2.487923 2.935074 16 C 3.600622 2.338401 3.604827 2.810046 3.156298 17 C 4.696416 1.342187 3.992604 4.138159 4.381684 18 C 5.604525 2.405698 3.562779 5.052367 5.334127 19 C 5.808327 3.582490 2.341843 4.867072 5.123467 20 C 5.119811 4.061891 1.350634 3.805096 4.062495 21 C 2.869038 4.863189 3.257273 2.400693 3.206499 22 C 1.742739 5.000379 4.672336 2.913194 3.869776 23 C 1.714689 5.982312 7.060415 4.522908 5.440695 24 C 2.543093 6.102552 6.640528 4.952181 5.916175 25 C 3.989751 7.091964 7.679223 6.408696 7.374526 26 C 4.706794 8.054757 9.025339 7.374246 8.331367 27 C 6.081988 9.105996 10.060397 8.708621 9.670920 28 C 6.767639 9.307041 9.931319 9.180133 10.145934 29 C 6.299599 8.498122 8.731685 8.433449 9.385750 30 C 4.982859 7.362418 7.523706 7.048372 7.999770 31 C 8.198744 10.552300 11.184118 10.608403 11.573793 32 H 7.360563 6.792918 5.435544 4.591877 3.648124 33 H 7.422530 7.292818 2.759516 4.940093 4.600911 34 H 3.023568 2.592382 4.481582 2.430882 2.781559 35 H 6.223312 2.674537 4.491893 6.022542 6.353618 36 H 3.734828 5.606996 3.047508 3.327614 4.058074 37 H 2.446585 6.579089 8.096666 5.294059 6.157412 38 H 4.434215 8.158602 9.377168 7.229234 8.159086 39 H 6.779536 9.918220 11.080843 9.500654 10.453116 40 H 7.123261 8.907268 8.859621 9.049780 9.981471 41 H 4.918353 6.866930 6.586983 6.600877 7.520823 42 H 5.276054 6.505367 2.262251 3.352560 3.523817 43 H 4.702395 6.975709 3.834623 2.600184 2.705556 6 7 8 9 10 6 N 0.000000 7 N 2.252467 0.000000 8 N 2.186874 1.354653 0.000000 9 N 8.186571 6.622022 6.151807 0.000000 10 N 15.684078 14.238934 13.682425 7.618339 0.000000 11 C 1.354663 1.321079 2.090385 7.815156 15.414888 12 C 1.322310 2.200103 1.340790 7.198037 14.606525 13 C 3.609910 2.432679 1.452864 4.911159 12.368837 14 C 4.482264 2.871939 2.438898 3.780102 11.382847 15 C 4.930544 3.739929 3.288530 3.586822 10.942107 16 C 5.556063 4.227562 4.209424 3.990762 11.059259 17 C 6.161407 5.193442 5.154562 4.757874 11.231220 18 C 6.441722 5.869624 5.529758 5.002505 11.049325 19 C 5.689816 5.369810 4.759833 4.972850 11.290983 20 C 4.774219 4.272104 3.540875 4.482171 11.392534 21 C 5.782999 4.334381 3.762719 2.408384 9.953570 22 C 7.087776 5.394917 5.048106 1.301409 8.877332 23 C 9.195483 7.255457 7.183795 2.306794 7.768899 24 C 9.303972 7.567624 7.258228 1.376947 6.866088 25 C 10.631257 8.981113 8.587416 2.459116 5.390364 26 C 11.809155 10.039891 9.745086 3.736862 4.831881 27 C 13.043067 11.342211 10.982279 4.876341 3.509266 28 C 13.217661 11.692165 11.194491 5.074431 2.595252 29 C 12.184796 10.805593 10.210185 4.228746 3.510557 30 C 10.858354 9.432195 8.870294 2.845229 4.833339 31 C 14.576309 13.098453 12.565213 6.476455 1.159766 32 H 2.150356 2.100227 3.131050 8.566546 16.165795 33 H 2.149955 3.228127 2.129136 7.345744 14.529324 34 H 5.855850 4.202778 4.460787 4.103965 11.178722 35 H 7.482845 6.952129 6.611819 5.417366 10.740730 36 H 6.033669 4.881448 4.038552 2.570025 9.725311 37 H 10.055681 8.033493 8.076806 3.349531 7.731684 38 H 11.851862 9.952637 9.787438 4.090819 5.633315 39 H 13.952885 12.179215 11.880885 5.838945 3.490759 40 H 12.501234 11.280833 10.589763 4.861782 3.493092 41 H 10.081909 8.807779 8.151209 2.477999 5.649980 42 H 3.932986 3.307297 2.068176 4.962629 12.159825 43 H 4.154287 2.793458 2.085028 5.129193 12.477358 11 12 13 14 15 11 C 0.000000 12 C 2.091890 0.000000 13 C 3.480860 2.537517 0.000000 14 C 4.057866 3.615917 1.517770 0.000000 15 C 4.664897 4.127583 2.690234 1.569275 0.000000 16 C 5.055033 5.048094 3.895105 2.590659 1.480413 17 C 5.793030 5.755705 4.994071 3.828180 2.452534 18 C 6.371854 5.901820 5.311764 4.372240 2.813416 19 C 5.844884 4.985754 4.515119 3.890943 2.431784 20 C 4.892582 3.916682 3.184306 2.685547 1.470601 21 C 5.480952 4.796589 2.598766 1.469983 1.583576 22 C 6.613289 6.179862 3.885608 2.621562 2.680327 23 C 8.507602 8.409769 6.088257 4.794931 4.887424 24 C 8.799108 8.383985 6.045810 4.836687 4.719643 25 C 10.198431 9.655503 7.328390 6.191046 5.948008 26 C 11.285889 10.872048 8.493286 7.334915 7.187755 27 C 12.577194 12.065219 9.702203 8.585804 8.355198 28 C 12.885201 12.175816 9.895698 8.853293 8.476865 29 C 11.953310 11.110085 8.922608 7.939372 7.462680 30 C 10.589311 9.806749 7.595294 6.570199 6.132476 31 C 14.281477 13.512677 11.256811 10.248348 9.832120 32 H 1.080181 3.135902 4.463041 4.874390 5.433887 33 H 3.149953 1.079562 2.876769 4.064548 4.434124 34 H 5.119044 5.458578 4.160718 2.759640 2.220056 35 H 7.434378 6.953131 6.347072 5.369644 3.803751 36 H 5.954674 4.895564 2.757143 2.179028 2.211893 37 H 9.280922 9.333498 7.031530 5.736254 5.864518 38 H 11.218268 10.983410 8.579668 7.389141 7.383973 39 H 13.429821 13.000695 10.608077 9.477963 9.304507 40 H 12.378005 11.391453 9.316291 8.419547 7.843640 41 H 9.912423 9.001740 6.899199 5.947904 5.403517 42 H 4.145063 2.666181 1.086451 2.176211 2.903652 43 H 3.903758 3.174518 1.093024 2.120782 3.559581 16 17 18 19 20 16 C 0.000000 17 C 1.346286 0.000000 18 C 2.412864 1.449801 0.000000 19 C 2.770384 2.379526 1.349443 0.000000 20 C 2.440744 2.731225 2.351467 1.335108 0.000000 21 C 2.639514 3.730895 4.051169 3.634587 2.645205 22 C 3.100377 4.132031 4.635444 4.573836 3.861593 23 C 4.747939 5.586598 6.303155 6.610603 6.127036 24 C 4.818737 5.532110 5.939483 6.127450 5.730582 25 C 6.055425 6.582394 6.794912 7.008737 6.774128 26 C 7.170626 7.698061 8.020580 8.330296 8.101459 27 C 8.359399 8.774748 8.961481 9.274456 9.147612 28 C 8.591692 8.888775 8.847277 9.082525 9.062585 29 C 7.695254 7.951789 7.761262 7.894525 7.905082 30 C 6.386931 6.748562 6.658802 6.767999 6.673916 31 C 9.948477 10.169204 10.041999 10.281667 10.335638 32 H 5.584306 6.249361 6.956083 6.583139 5.735680 33 H 5.526571 6.144370 6.043804 4.952229 3.933995 34 H 1.082040 2.111627 3.398232 3.852236 3.429373 35 H 3.306455 2.187073 1.088383 2.159650 3.326861 36 H 3.479032 4.383967 4.366294 3.691895 2.712524 37 H 5.576353 6.359861 7.164069 7.577248 7.137108 38 H 7.269598 7.887961 8.392067 8.753732 8.444391 39 H 9.243991 9.669344 9.927364 10.290535 10.155556 40 H 8.155642 8.309179 7.931809 7.990327 8.095633 41 H 5.795518 6.118316 5.873811 5.858357 5.783928 42 H 4.304177 5.246623 5.267833 4.263397 2.959990 43 H 4.681606 5.881543 6.294598 5.548060 4.218291 21 22 23 24 25 21 C 0.000000 22 C 1.477141 0.000000 23 C 3.889241 2.423874 0.000000 24 C 3.612190 2.217270 1.367325 0.000000 25 C 4.863648 3.588544 2.539976 1.475879 0.000000 26 C 6.093451 4.721540 3.030061 2.508612 1.400387 27 C 7.278635 5.973949 4.411321 3.779816 2.421910 28 C 7.450009 6.309341 5.210727 4.270857 2.795112 29 C 6.489732 5.520522 4.950514 3.764993 2.421769 30 C 5.130237 4.135645 3.768191 2.485841 1.399857 31 C 8.828197 7.727475 6.622162 5.706328 4.230598 32 H 6.306687 7.326957 9.050666 9.462619 10.890763 33 H 5.013099 6.464492 8.799149 8.611965 9.788401 34 H 2.963813 3.081691 4.317732 4.692105 6.021379 35 H 4.878047 5.267308 6.684714 6.231799 6.894750 36 H 1.085138 2.128209 4.478623 3.909562 4.946082 37 H 4.932061 3.482982 1.080064 2.210707 2.943392 38 H 6.288645 4.841091 2.739090 2.738036 2.162208 39 H 8.220171 6.866000 5.073277 4.653889 3.404717 40 H 6.950453 6.156250 5.889876 4.632595 3.404632 41 H 4.479842 3.741073 4.033392 2.677402 2.146831 42 H 2.758342 4.154191 6.488387 6.217259 7.367611 43 H 3.075751 4.110158 6.089039 6.142917 7.428251 26 27 28 29 30 26 C 0.000000 27 C 1.385513 0.000000 28 C 2.408222 1.399593 0.000000 29 C 2.787449 2.424843 1.398994 0.000000 30 C 2.412617 2.787716 2.408342 1.386056 0.000000 31 C 3.720349 2.454097 1.435486 2.454802 3.721324 32 H 11.920357 13.237981 13.614559 12.732634 11.358824 33 H 11.058836 12.183422 12.178907 11.043990 9.796041 34 H 6.992373 8.254197 8.660218 7.907682 6.580632 35 H 8.074031 8.893101 8.685934 7.609519 6.640129 36 H 6.249815 7.318324 7.318502 6.246876 4.959709 37 H 2.924170 4.254382 5.283964 5.303495 4.303767 38 H 1.084364 2.131468 3.384918 3.871651 3.401353 39 H 2.147153 1.083960 2.156636 3.406599 3.871658 40 H 3.871507 3.406715 2.156047 1.084066 2.147728 41 H 3.391778 3.871019 3.393019 2.145348 1.083344 42 H 8.610309 9.730365 9.774532 8.704992 7.438460 43 H 8.497271 9.721739 10.001676 9.117273 7.802346 31 32 33 34 35 31 C 0.000000 32 H 15.023804 0.000000 33 H 13.467801 4.165314 0.000000 34 H 10.048396 5.514645 6.081041 0.000000 35 H 9.790713 7.986116 7.040963 4.190317 0.000000 36 H 8.636227 6.877923 4.879050 3.973292 5.125403 37 H 6.624027 9.745311 9.777079 5.019713 7.486015 38 H 4.583550 11.783404 11.264198 6.931371 8.516990 39 H 2.674761 14.053412 13.155544 9.058382 9.846577 40 H 2.675967 13.199044 11.231124 8.491015 7.702971 41 H 4.597396 10.726627 8.924288 6.143167 5.886428 42 H 11.082180 5.194231 2.573032 4.780861 6.248736 43 H 11.364411 4.810713 3.529253 4.759328 7.312861 36 37 38 39 40 36 H 0.000000 37 H 5.551119 0.000000 38 H 6.588546 2.281582 0.000000 39 H 8.308479 4.708863 2.454969 0.000000 40 H 6.577281 6.321111 4.955678 4.301408 0.000000 41 H 4.179751 4.774330 4.294973 4.954966 2.476965 42 H 2.493949 7.495363 8.824543 10.686285 8.982560 43 H 3.216551 6.968337 8.503117 10.574150 9.572925 41 42 43 41 H 0.000000 42 H 6.643127 0.000000 43 H 7.201865 1.777178 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249821 0.0642625 0.0618856 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.9571444982 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9230253428 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000360 0.000573 -0.000385 Rot= 1.000000 -0.000015 0.000010 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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2117. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2427 2272. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2117. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 762 603. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005510 A.U. after 8 cycles NFock= 8 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 0.000009745 0.000018368 -0.000019725 2 9 -0.000015450 -0.000002668 0.000001625 3 9 -0.000009992 -0.000004299 0.000001207 4 8 -0.000008768 0.000064022 0.000067003 5 1 0.000016218 -0.000013446 -0.000058816 6 7 -0.000045304 -0.000033123 0.000033810 7 7 0.000001433 0.000028830 -0.000003157 8 7 0.000038437 -0.000020869 0.000053790 9 7 -0.000008208 -0.000013412 0.000008459 10 7 0.000001247 -0.000014088 -0.000022225 11 6 0.000032798 0.000013277 -0.000065026 12 6 -0.000011434 0.000002257 -0.000006032 13 6 -0.000042472 0.000021882 -0.000005868 14 6 0.000031383 -0.000088976 -0.000007007 15 6 -0.000016891 0.000066253 0.000003985 16 6 -0.000013110 -0.000046823 -0.000007681 17 6 0.000039618 0.000036065 0.000016528 18 6 0.000001505 -0.000039623 -0.000021352 19 6 -0.000023110 0.000028594 0.000034853 20 6 0.000026541 -0.000025164 -0.000017725 21 6 -0.000025293 0.000002760 -0.000003052 22 6 0.000002810 -0.000032198 0.000015258 23 6 0.000002253 0.000006283 0.000005883 24 6 0.000012728 0.000020126 -0.000009747 25 6 0.000000023 -0.000001280 0.000002682 26 6 -0.000000616 0.000021097 0.000008956 27 6 0.000012280 0.000004345 -0.000030037 28 6 -0.000005622 0.000005190 0.000008470 29 6 -0.000007490 -0.000036151 -0.000001116 30 6 -0.000000458 -0.000000810 -0.000002998 31 6 -0.000003061 0.000019274 0.000031529 32 1 0.000001109 -0.000001785 -0.000010415 33 1 0.000005790 0.000007121 -0.000009839 34 1 -0.000001431 0.000000179 -0.000004160 35 1 -0.000007416 0.000008073 -0.000008539 36 1 -0.000001569 0.000011362 0.000006913 37 1 -0.000000628 -0.000007049 0.000001485 38 1 0.000002912 -0.000011857 -0.000004914 39 1 -0.000003475 -0.000001792 0.000011053 40 1 -0.000002870 0.000008123 0.000005348 41 1 0.000002641 -0.000001734 -0.000006113 42 1 0.000001724 0.000012404 0.000002109 43 1 0.000011469 -0.000008739 0.000004600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088976 RMS 0.000022771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062270 RMS 0.000011294 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= -2.84D-07 DEPred=-2.67D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 7.67D-03 DXMaxT set to 1.85D-01 ITU= 0 0 0 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00153 0.00495 0.01058 0.01088 0.01100 Eigenvalues --- 0.01446 0.01490 0.01573 0.01670 0.01788 Eigenvalues --- 0.01835 0.01861 0.01903 0.02082 0.02089 Eigenvalues --- 0.02102 0.02144 0.02158 0.02176 0.02187 Eigenvalues --- 0.02188 0.02209 0.02213 0.02217 0.02220 Eigenvalues --- 0.02364 0.02389 0.02439 0.02477 0.02499 Eigenvalues --- 0.02527 0.02575 0.02677 0.02890 0.03338 Eigenvalues --- 0.04402 0.04571 0.05062 0.05660 0.06503 Eigenvalues --- 0.06921 0.08754 0.09188 0.11050 0.12236 Eigenvalues --- 0.12919 0.15681 0.15853 0.15983 0.15999 Eigenvalues --- 0.16000 0.16002 0.16006 0.16044 0.16226 Eigenvalues --- 0.16834 0.17514 0.17874 0.20463 0.20892 Eigenvalues --- 0.22032 0.22708 0.22957 0.23153 0.23507 Eigenvalues --- 0.23981 0.24175 0.24324 0.24661 0.24763 Eigenvalues --- 0.24963 0.25001 0.25203 0.25716 0.25976 Eigenvalues --- 0.27600 0.30198 0.30441 0.30799 0.32158 Eigenvalues --- 0.32899 0.33494 0.34022 0.34516 0.34959 Eigenvalues --- 0.35028 0.35074 0.35209 0.35294 0.35331 Eigenvalues --- 0.35394 0.35428 0.35579 0.35671 0.35760 Eigenvalues --- 0.35936 0.35963 0.36689 0.37481 0.40241 Eigenvalues --- 0.41951 0.42545 0.44377 0.45835 0.46374 Eigenvalues --- 0.46540 0.47276 0.48057 0.48462 0.49405 Eigenvalues --- 0.50298 0.51047 0.51953 0.52527 0.54301 Eigenvalues --- 0.54991 0.56398 0.57771 0.60029 0.60322 Eigenvalues --- 0.63375 0.66879 1.29148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.03122279D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14031 0.13916 -0.14032 -0.32200 0.10618 RFO-DIIS coefs: 0.09349 -0.01102 -0.00051 0.00453 -0.00981 Iteration 1 RMS(Cart)= 0.00058554 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29330 -0.00002 -0.00002 -0.00004 -0.00006 3.29324 R2 3.24029 0.00001 -0.00005 0.00006 0.00001 3.24030 R3 2.53637 0.00001 0.00019 -0.00009 0.00009 2.53646 R4 2.55233 -0.00001 -0.00016 0.00009 -0.00007 2.55226 R5 1.84780 0.00006 -0.00010 0.00014 0.00004 1.84784 R6 2.60132 -0.00005 -0.00004 -0.00004 -0.00008 2.60124 R7 2.55994 -0.00005 0.00005 -0.00010 -0.00005 2.55989 R8 2.49880 0.00000 0.00013 -0.00008 0.00006 2.49886 R9 2.55992 0.00002 -0.00011 0.00009 -0.00002 2.55990 R10 2.49648 0.00003 -0.00000 0.00005 0.00004 2.49652 R11 2.53373 0.00001 -0.00011 0.00008 -0.00003 2.53370 R12 2.74551 0.00001 0.00005 -0.00003 0.00002 2.74554 R13 2.45931 -0.00001 0.00005 -0.00003 0.00002 2.45932 R14 2.60205 -0.00003 -0.00003 -0.00002 -0.00006 2.60200 R15 2.19164 -0.00003 0.00001 -0.00002 -0.00001 2.19163 R16 2.04125 0.00001 -0.00000 0.00001 0.00001 2.04126 R17 2.04008 0.00000 -0.00001 0.00000 -0.00000 2.04007 R18 2.86817 -0.00001 -0.00007 0.00000 -0.00007 2.86810 R19 2.05309 0.00001 -0.00001 0.00002 0.00001 2.05310 R20 2.06552 0.00002 0.00001 0.00001 0.00002 2.06554 R21 2.96550 0.00002 0.00031 0.00000 0.00031 2.96581 R22 2.77787 0.00001 -0.00001 0.00001 -0.00001 2.77786 R23 2.79758 0.00001 -0.00005 0.00002 -0.00003 2.79755 R24 2.77903 -0.00001 0.00001 -0.00006 -0.00005 2.77898 R25 2.99252 0.00001 -0.00017 0.00008 -0.00009 2.99243 R26 2.54411 0.00000 -0.00005 0.00005 -0.00001 2.54411 R27 2.04476 -0.00000 0.00001 -0.00001 -0.00001 2.04475 R28 2.73973 -0.00002 -0.00004 -0.00004 -0.00008 2.73964 R29 2.55008 -0.00001 0.00006 -0.00001 0.00005 2.55013 R30 2.05675 0.00001 -0.00003 0.00003 0.00000 2.05675 R31 2.52299 0.00002 0.00008 -0.00001 0.00008 2.52306 R32 2.79139 -0.00000 0.00000 -0.00001 -0.00000 2.79139 R33 2.05061 0.00001 0.00001 0.00001 0.00002 2.05063 R34 2.58387 0.00001 -0.00000 0.00002 0.00001 2.58388 R35 2.04102 0.00001 -0.00000 0.00000 0.00000 2.04103 R36 2.78901 0.00000 0.00002 -0.00000 0.00002 2.78902 R37 2.64635 -0.00001 -0.00000 0.00000 -0.00000 2.64634 R38 2.64535 -0.00001 -0.00009 0.00005 -0.00004 2.64531 R39 2.61824 -0.00000 0.00006 -0.00005 0.00001 2.61825 R40 2.04915 0.00001 -0.00001 0.00002 0.00001 2.04916 R41 2.64485 -0.00000 -0.00005 0.00003 -0.00002 2.64483 R42 2.04839 0.00001 -0.00002 0.00003 0.00001 2.04840 R43 2.64372 -0.00001 -0.00003 0.00000 -0.00002 2.64370 R44 2.71267 0.00001 0.00006 -0.00002 0.00003 2.71271 R45 2.61927 0.00001 0.00008 -0.00004 0.00003 2.61930 R46 2.04859 0.00001 -0.00003 0.00003 0.00000 2.04859 R47 2.04722 0.00000 0.00002 -0.00001 0.00001 2.04723 A1 1.55371 -0.00001 -0.00003 -0.00001 -0.00004 1.55366 A2 1.86565 -0.00000 0.00009 0.00003 0.00011 1.86577 A3 1.79382 0.00003 -0.00018 0.00017 -0.00001 1.79381 A4 1.79317 0.00003 -0.00009 0.00015 0.00005 1.79322 A5 1.90969 -0.00004 0.00010 -0.00015 -0.00005 1.90964 A6 2.09554 0.00003 -0.00001 0.00005 0.00004 2.09558 A7 2.27773 0.00001 -0.00010 0.00009 -0.00000 2.27773 A8 1.94998 0.00001 -0.00002 0.00001 -0.00002 1.94996 A9 2.00116 -0.00003 0.00013 -0.00016 -0.00003 2.00113 A10 2.15829 0.00001 -0.00009 0.00007 -0.00002 2.15827 A11 2.12374 0.00002 -0.00004 0.00009 0.00005 2.12379 A12 1.92690 0.00001 0.00004 0.00000 0.00004 1.92694 A13 2.21225 -0.00001 -0.00004 -0.00004 -0.00008 2.21217 A14 2.14402 0.00001 0.00000 0.00004 0.00004 2.14406 A15 1.92600 0.00002 0.00011 -0.00008 0.00003 1.92603 A16 1.88850 -0.00000 -0.00001 0.00003 0.00002 1.88851 A17 1.90501 -0.00001 -0.00010 0.00005 -0.00005 1.90496 A18 1.96016 -0.00001 -0.00005 0.00002 -0.00004 1.96012 A19 1.87676 0.00000 0.00008 -0.00004 0.00005 1.87681 A20 1.90689 0.00000 -0.00004 0.00002 -0.00002 1.90687 A21 1.97474 0.00001 0.00011 -0.00002 0.00009 1.97483 A22 2.00875 0.00001 -0.00003 0.00001 -0.00003 2.00872 A23 2.00637 0.00000 -0.00009 0.00008 -0.00000 2.00636 A24 2.11618 -0.00001 -0.00000 -0.00008 -0.00009 2.11609 A25 2.10947 -0.00001 0.00004 0.00001 0.00005 2.10952 A26 2.02948 -0.00001 -0.00010 -0.00001 -0.00011 2.02937 A27 2.16575 -0.00000 -0.00007 -0.00003 -0.00009 2.16565 A28 1.94780 0.00001 -0.00002 0.00006 0.00004 1.94785 A29 2.07562 0.00000 0.00021 -0.00004 0.00016 2.07578 A30 2.09388 -0.00001 0.00002 -0.00002 0.00001 2.09389 A31 2.09955 -0.00002 0.00003 -0.00010 -0.00007 2.09948 A32 2.08159 0.00002 -0.00000 0.00006 0.00006 2.08166 A33 2.10192 0.00001 -0.00002 0.00003 0.00001 2.10193 A34 2.10954 -0.00001 -0.00014 0.00005 -0.00009 2.10945 A35 2.07612 -0.00002 0.00005 -0.00008 -0.00003 2.07609 A36 2.08133 0.00002 0.00009 0.00002 0.00011 2.08144 A37 2.03140 0.00001 -0.00002 0.00009 0.00007 2.03147 A38 2.06495 -0.00000 0.00009 -0.00007 0.00002 2.06497 A39 2.17076 -0.00001 -0.00009 0.00000 -0.00008 2.17068 A40 2.13469 -0.00001 -0.00005 -0.00008 -0.00012 2.13456 A41 2.06302 -0.00000 0.00001 -0.00004 -0.00003 2.06299 A42 2.11834 0.00000 -0.00006 0.00004 -0.00003 2.11831 A43 2.09586 0.00000 0.00007 0.00001 0.00008 2.09595 A44 2.19264 0.00000 0.00005 -0.00002 0.00002 2.19266 A45 2.02852 0.00000 -0.00011 0.00006 -0.00004 2.02847 A46 2.13318 0.00001 0.00007 0.00004 0.00011 2.13328 A47 1.92972 -0.00001 -0.00013 0.00002 -0.00011 1.92961 A48 1.94432 -0.00001 0.00000 -0.00005 -0.00005 1.94428 A49 1.99222 0.00001 0.00002 0.00003 0.00005 1.99227 A50 2.19577 0.00001 0.00003 -0.00001 0.00002 2.19579 A51 2.09510 -0.00002 -0.00005 -0.00002 -0.00007 2.09503 A52 1.93211 0.00000 0.00005 -0.00002 0.00003 1.93214 A53 2.10287 -0.00000 -0.00015 0.00007 -0.00008 2.10279 A54 2.24815 0.00000 0.00010 -0.00005 0.00005 2.24819 A55 1.99672 -0.00001 -0.00002 -0.00000 -0.00002 1.99669 A56 2.07767 -0.00000 0.00000 -0.00001 -0.00001 2.07766 A57 2.20876 0.00001 0.00002 0.00002 0.00003 2.20879 A58 2.11888 0.00001 0.00001 0.00001 0.00002 2.11890 A59 2.08758 -0.00000 0.00000 -0.00001 -0.00000 2.08758 A60 2.07672 -0.00000 -0.00001 -0.00000 -0.00002 2.07671 A61 2.10774 0.00000 -0.00000 0.00001 0.00001 2.10775 A62 2.10190 -0.00001 0.00002 -0.00003 -0.00001 2.10189 A63 2.07349 0.00000 -0.00002 0.00002 0.00000 2.07349 A64 2.08901 0.00001 -0.00001 0.00002 0.00001 2.08901 A65 2.09971 0.00000 -0.00002 0.00003 0.00001 2.09972 A66 2.09445 -0.00001 0.00004 -0.00005 -0.00002 2.09443 A67 2.09610 -0.00002 0.00003 -0.00005 -0.00002 2.09608 A68 2.09268 0.00001 -0.00000 0.00002 0.00002 2.09269 A69 2.09440 0.00001 -0.00003 0.00004 0.00000 2.09440 A70 2.08925 0.00001 -0.00005 0.00006 0.00001 2.08926 A71 2.09422 -0.00001 0.00006 -0.00007 -0.00001 2.09422 A72 2.09971 -0.00000 -0.00001 0.00000 -0.00001 2.09970 A73 2.10752 -0.00000 0.00004 -0.00004 0.00000 2.10752 A74 2.07890 -0.00000 0.00002 -0.00002 -0.00000 2.07890 A75 2.09676 0.00001 -0.00006 0.00006 -0.00000 2.09676 A76 3.14133 -0.00001 0.00007 -0.00008 -0.00002 3.14132 A77 3.14170 -0.00001 -0.00000 -0.00007 -0.00007 3.14163 D1 0.00773 -0.00000 -0.00003 -0.00008 -0.00011 0.00762 D2 3.13422 -0.00000 0.00007 -0.00007 0.00000 3.13423 D3 -0.00870 0.00000 0.00004 0.00003 0.00008 -0.00862 D4 3.12187 0.00000 0.00006 0.00000 0.00006 3.12193 D5 -0.85069 0.00000 0.00052 0.00001 0.00053 -0.85016 D6 1.68697 0.00000 0.00062 -0.00016 0.00046 1.68743 D7 2.91021 -0.00000 0.00042 -0.00009 0.00032 2.91053 D8 -0.00825 0.00001 0.00002 0.00019 0.00021 -0.00805 D9 3.13409 0.00000 -0.00003 0.00005 0.00002 3.13411 D10 0.00726 -0.00001 0.00008 -0.00020 -0.00012 0.00714 D11 -3.13035 -0.00000 -0.00018 0.00008 -0.00010 -3.13045 D12 -0.00081 0.00001 0.00015 -0.00003 0.00012 -0.00069 D13 3.12065 -0.00000 -0.00031 -0.00008 -0.00039 3.12026 D14 0.00573 -0.00001 -0.00010 -0.00010 -0.00020 0.00553 D15 -3.13660 -0.00000 -0.00006 0.00004 -0.00002 -3.13662 D16 -0.00432 0.00000 -0.00015 0.00015 0.00000 -0.00432 D17 3.13348 -0.00000 0.00010 -0.00011 -0.00001 3.13346 D18 -3.12299 0.00001 0.00037 0.00021 0.00058 -3.12241 D19 0.01481 0.00000 0.00062 -0.00006 0.00056 0.01537 D20 -0.84134 -0.00001 -0.00029 -0.00012 -0.00041 -0.84175 D21 -2.99232 -0.00000 -0.00029 -0.00011 -0.00040 -2.99271 D22 1.21748 0.00000 -0.00018 -0.00018 -0.00036 1.21713 D23 2.27527 -0.00001 -0.00085 -0.00018 -0.00103 2.27424 D24 0.12429 -0.00001 -0.00085 -0.00017 -0.00102 0.12327 D25 -1.94909 -0.00000 -0.00074 -0.00024 -0.00099 -1.95008 D26 -0.00445 0.00000 0.00001 0.00010 0.00010 -0.00435 D27 -3.13190 0.00000 -0.00009 0.00009 0.00000 -3.13190 D28 -0.00255 -0.00000 0.00003 -0.00007 -0.00004 -0.00259 D29 -3.13467 -0.00000 0.00006 -0.00008 -0.00001 -3.13468 D30 1.17137 -0.00000 -0.00040 -0.00003 -0.00042 1.17094 D31 -1.32477 -0.00001 -0.00050 0.00012 -0.00038 -1.32515 D32 -2.63019 0.00000 -0.00034 0.00011 -0.00023 -2.63042 D33 -3.00312 -0.00000 -0.00037 -0.00003 -0.00040 -3.00353 D34 0.78392 -0.00001 -0.00047 0.00011 -0.00036 0.78356 D35 -0.52150 0.00001 -0.00031 0.00011 -0.00021 -0.52170 D36 -0.90474 -0.00000 -0.00039 -0.00002 -0.00041 -0.90515 D37 2.88230 -0.00001 -0.00049 0.00012 -0.00037 2.88194 D38 1.57689 0.00000 -0.00033 0.00012 -0.00021 1.57667 D39 -0.03448 -0.00001 -0.00044 0.00015 -0.00028 -0.03476 D40 -2.58429 -0.00001 -0.00008 0.00009 0.00001 -2.58428 D41 2.45006 0.00000 -0.00029 -0.00000 -0.00029 2.44977 D42 -0.09975 -0.00000 0.00007 -0.00006 0.00000 -0.09975 D43 0.07726 0.00001 0.00022 0.00006 0.00028 0.07754 D44 2.67073 0.00000 0.00010 0.00003 0.00012 2.67086 D45 -2.39328 -0.00000 0.00009 -0.00004 0.00004 -2.39324 D46 0.20019 -0.00001 -0.00003 -0.00008 -0.00011 0.20008 D47 -2.90017 -0.00000 0.00051 -0.00004 0.00047 -2.89970 D48 0.25857 -0.00000 0.00025 0.00008 0.00033 0.25890 D49 -0.27858 -0.00000 0.00018 -0.00001 0.00017 -0.27840 D50 2.88016 -0.00000 -0.00007 0.00011 0.00004 2.88019 D51 2.27610 0.00000 0.00052 -0.00001 0.00051 2.27661 D52 -0.84835 0.00000 0.00026 0.00011 0.00037 -0.84798 D53 0.06583 0.00000 -0.00071 0.00008 -0.00063 0.06520 D54 3.09189 0.00000 -0.00053 0.00015 -0.00038 3.09151 D55 -2.50775 0.00000 -0.00034 0.00004 -0.00031 -2.50806 D56 0.51831 0.00001 -0.00017 0.00011 -0.00006 0.51825 D57 1.22767 -0.00000 -0.00075 0.00005 -0.00071 1.22696 D58 -2.02946 -0.00000 -0.00058 0.00012 -0.00046 -2.02992 D59 -0.22193 -0.00001 -0.00037 0.00005 -0.00031 -0.22225 D60 -2.56415 -0.00000 -0.00028 0.00007 -0.00022 -2.56437 D61 2.28316 0.00000 -0.00001 0.00008 0.00007 2.28323 D62 -0.05906 0.00001 0.00007 0.00009 0.00017 -0.05889 D63 3.13264 0.00000 -0.00003 0.00007 0.00003 3.13267 D64 -0.20334 0.00000 -0.00006 0.00002 -0.00005 -0.20338 D65 -0.02630 0.00000 0.00022 -0.00005 0.00017 -0.02612 D66 2.92091 0.00000 0.00020 -0.00010 0.00009 2.92101 D67 -2.83529 -0.00000 -0.00015 -0.00013 -0.00028 -2.83557 D68 0.48944 -0.00000 -0.00004 -0.00025 -0.00029 0.48915 D69 0.49694 -0.00000 -0.00010 -0.00009 -0.00019 0.49675 D70 -2.46151 -0.00000 0.00001 -0.00022 -0.00021 -2.46172 D71 -0.26235 0.00001 0.00013 0.00019 0.00033 -0.26203 D72 2.68374 0.00001 0.00004 0.00032 0.00036 2.68409 D73 2.76697 -0.00001 0.00020 -0.00013 0.00007 2.76704 D74 -0.25535 -0.00001 0.00001 -0.00020 -0.00018 -0.25554 D75 -0.06899 -0.00001 -0.00027 -0.00017 -0.00044 -0.06943 D76 3.05669 -0.00001 -0.00016 -0.00017 -0.00033 3.05636 D77 1.26216 0.00000 0.00002 -0.00019 -0.00017 1.26199 D78 -1.89535 0.00000 0.00012 -0.00018 -0.00006 -1.89540 D79 -2.68460 -0.00000 -0.00012 -0.00017 -0.00029 -2.68489 D80 0.44108 -0.00000 -0.00001 -0.00017 -0.00018 0.44090 D81 0.00832 -0.00000 -0.00005 0.00001 -0.00004 0.00828 D82 3.13960 -0.00000 -0.00009 0.00002 -0.00007 3.13953 D83 -3.12108 -0.00000 -0.00006 0.00005 -0.00002 -3.12110 D84 0.01020 -0.00000 -0.00010 0.00005 -0.00005 0.01016 D85 -2.95256 -0.00000 0.00008 -0.00003 0.00005 -2.95251 D86 0.18955 -0.00000 0.00007 -0.00005 0.00002 0.18957 D87 0.19977 -0.00000 0.00012 -0.00004 0.00008 0.19985 D88 -2.94131 -0.00000 0.00011 -0.00006 0.00005 -2.94126 D89 -3.13219 -0.00000 -0.00003 0.00001 -0.00002 -3.13222 D90 0.02198 0.00000 -0.00006 0.00005 -0.00001 0.02197 D91 0.00889 0.00000 -0.00002 0.00003 0.00000 0.00889 D92 -3.12012 0.00000 -0.00005 0.00007 0.00002 -3.12010 D93 3.13416 -0.00000 0.00003 -0.00001 0.00002 3.13418 D94 -0.00641 -0.00000 0.00006 -0.00005 0.00001 -0.00640 D95 -0.00693 -0.00000 0.00002 -0.00003 -0.00001 -0.00694 D96 3.13568 -0.00000 0.00005 -0.00007 -0.00002 3.13566 D97 -0.00479 -0.00000 -0.00000 -0.00000 -0.00000 -0.00479 D98 -3.14009 0.00000 -0.00000 0.00001 0.00001 -3.14008 D99 3.12442 -0.00000 0.00002 -0.00004 -0.00002 3.12440 D100 -0.01088 -0.00000 0.00002 -0.00003 -0.00000 -0.01088 D101 -0.00137 -0.00000 0.00003 -0.00002 0.00000 -0.00137 D102 -3.13954 0.00000 0.00004 -0.00002 0.00002 -3.13952 D103 3.13395 -0.00000 0.00003 -0.00004 -0.00001 3.13394 D104 -0.00422 -0.00000 0.00004 -0.00004 0.00001 -0.00421 D105 0.00330 -0.00000 -0.00003 0.00002 -0.00001 0.00329 D106 -3.14001 0.00000 -0.00002 0.00002 0.00000 -3.14001 D107 3.14146 -0.00000 -0.00004 0.00002 -0.00002 3.14144 D108 -0.00185 -0.00000 -0.00004 0.00002 -0.00001 -0.00187 D109 0.00091 0.00000 0.00000 0.00000 0.00001 0.00092 D110 3.14147 0.00000 -0.00003 0.00004 0.00002 3.14149 D111 -3.13896 0.00000 -0.00001 0.00000 -0.00000 -3.13896 D112 0.00161 0.00000 -0.00004 0.00004 0.00001 0.00162 Item Value Threshold Converged? Maximum Force 0.000062 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.003491 0.000006 NO RMS Displacement 0.000586 0.000004 NO Predicted change in Energy=-8.863071D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.697863 5.256224 7.295545 2 9 0 -1.101113 8.023944 3.894566 3 9 0 3.913217 9.707675 3.996656 4 8 0 3.114827 5.639873 4.847651 5 1 0 3.294068 5.419808 3.911913 6 7 0 5.250513 7.453768 0.931642 7 7 0 4.381894 6.031808 2.447238 8 7 0 4.971397 7.081385 3.068469 9 7 0 2.057058 7.510111 8.469161 10 7 0 -0.507625 9.397270 15.390162 11 6 0 4.573193 6.304860 1.168897 12 6 0 5.478289 7.915810 2.149518 13 6 0 4.954598 7.172127 4.518410 14 6 0 3.552405 6.929785 5.046280 15 6 0 2.441168 8.033108 4.941504 16 6 0 1.080014 7.561919 4.599720 17 6 0 0.133756 8.439685 4.216835 18 6 0 0.374874 9.859409 4.384291 19 6 0 1.663441 10.258072 4.342680 20 6 0 2.679860 9.399331 4.452579 21 6 0 3.100039 7.552234 6.298784 22 6 0 2.319740 6.882941 7.359502 23 6 0 1.043692 5.476062 8.865230 24 6 0 1.333472 6.725507 9.339059 25 6 0 0.939206 7.282643 10.647646 26 6 0 0.403874 6.470530 11.655104 27 6 0 0.027902 7.009458 12.874887 28 6 0 0.189632 8.380226 13.106555 29 6 0 0.730055 9.201025 12.110872 30 6 0 1.100509 8.651226 10.893627 31 6 0 -0.196006 8.942939 14.369610 32 1 0 4.211177 5.651270 0.388788 33 1 0 5.990899 8.830039 2.408108 34 1 0 0.850438 6.507306 4.676444 35 1 0 -0.453300 10.489626 4.702936 36 1 0 3.739998 8.327505 6.707381 37 1 0 0.480903 4.685778 9.339845 38 1 0 0.287256 5.404121 11.496906 39 1 0 -0.384386 6.373691 13.649997 40 1 0 0.855920 10.262297 12.292706 41 1 0 1.519614 9.280408 10.117659 42 1 0 5.339022 8.147956 4.801887 43 1 0 5.601644 6.395239 4.933748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.202038 0.000000 3 F 5.967066 5.290452 0.000000 4 O 2.854323 4.936225 4.231859 0.000000 5 H 3.744809 5.108761 4.333166 0.977835 0.000000 6 N 7.612476 7.031869 4.032712 4.815236 4.104472 7 N 5.595680 6.010552 4.016510 2.742454 1.924365 8 N 5.649373 6.200503 2.979711 2.947931 2.507124 9 N 2.566398 5.582561 5.317699 4.210938 5.164114 10 N 9.356028 11.592539 12.225063 11.763704 12.728836 11 C 6.848575 6.525510 4.473359 4.012764 3.153350 12 C 6.917124 6.807747 3.012001 4.248030 3.755913 13 C 4.689295 6.147065 2.790288 2.416807 2.489140 14 C 3.361447 4.917201 2.991416 1.376518 1.906190 15 C 3.715521 3.693768 2.421537 2.488011 2.935444 16 C 3.600755 2.338381 3.604857 2.810017 3.156541 17 C 4.696734 1.342237 3.992568 4.138075 4.381804 18 C 5.604909 2.405681 3.562745 5.052378 5.334312 19 C 5.808535 3.582582 2.341829 4.867163 5.123797 20 C 5.119776 4.061874 1.350597 3.805102 4.062779 21 C 2.869023 4.863379 3.256836 2.400652 3.206562 22 C 1.742707 5.000990 4.671940 2.913207 3.869876 23 C 1.714695 5.983260 7.060010 4.522984 5.440837 24 C 2.543132 6.103741 6.640007 4.952230 5.916308 25 C 3.989801 7.093414 7.678619 6.408741 7.374661 26 C 4.706878 8.056304 9.024767 7.374326 8.331521 27 C 6.082076 9.107690 10.059773 8.708696 9.671077 28 C 6.767716 9.308797 9.930633 9.180186 10.146085 29 C 6.299642 8.499787 8.730963 8.433465 9.385878 30 C 4.982877 7.363931 7.523006 7.048373 7.999881 31 C 8.198841 10.554161 11.183412 10.608467 11.573957 32 H 7.360441 6.792679 5.436903 4.591685 3.647886 33 H 7.422220 7.290815 2.758712 4.939667 4.600435 34 H 3.023743 2.592312 4.481639 2.430886 2.781813 35 H 6.223955 2.674455 4.491854 6.022672 6.353860 36 H 3.734839 5.607177 3.046786 3.327582 4.058103 37 H 2.446541 6.580060 8.096289 5.294116 6.157527 38 H 4.434312 8.160063 9.376669 7.229339 8.159246 39 H 6.779642 9.919953 11.080245 9.500751 10.453286 40 H 7.123289 8.908925 8.858844 9.049769 9.981581 41 H 4.918349 6.868318 6.586242 6.600848 7.520918 42 H 5.276219 6.504917 2.261424 3.352554 3.523732 43 H 4.702653 6.975638 3.834208 2.600433 2.705646 6 7 8 9 10 6 N 0.000000 7 N 2.252444 0.000000 8 N 2.186917 1.354641 0.000000 9 N 8.186302 6.622220 6.151801 0.000000 10 N 15.683818 14.239136 13.682366 7.618347 0.000000 11 C 1.354637 1.321102 2.090438 7.815205 15.414996 12 C 1.322341 2.200041 1.340774 7.197729 14.606182 13 C 3.609958 2.432708 1.452875 4.911050 12.368595 14 C 4.482006 2.872183 2.438906 3.780073 11.382803 15 C 4.930218 3.740719 3.288783 3.586841 10.942155 16 C 5.555138 4.228100 4.209336 3.991225 11.059961 17 C 6.160010 5.193844 5.154269 4.758727 11.232612 18 C 6.440477 5.870171 5.529632 5.003510 11.050863 19 C 5.689146 5.370660 4.759992 4.973336 11.291650 20 C 4.773937 4.272999 3.541155 4.482184 11.392576 21 C 5.782772 4.334657 3.762794 2.408344 9.953519 22 C 7.087500 5.395113 5.048131 1.301418 8.877350 23 C 9.195134 7.255554 7.183758 2.306759 7.768989 24 C 9.303669 7.567780 7.258199 1.376918 6.866134 25 C 10.630964 8.981279 8.587374 2.459091 5.390401 26 C 11.808866 10.040016 9.745036 3.736840 4.831904 27 C 13.042783 11.342350 10.982220 4.876325 3.509279 28 C 13.217389 11.692355 11.194438 5.074427 2.595266 29 C 12.184525 10.805817 10.210138 4.228734 3.510570 30 C 10.858066 9.432408 8.870247 2.845200 4.833374 31 C 14.576048 13.098656 12.565159 6.476464 1.159763 32 H 2.150328 2.100278 3.131110 8.566676 16.166039 33 H 2.149941 3.228083 2.129143 7.345317 14.528809 34 H 5.854912 4.203170 4.460656 4.104419 11.179444 35 H 7.481482 6.952655 6.611727 5.418843 10.743043 36 H 6.033592 4.881708 4.038668 2.569882 9.725091 37 H 10.055289 8.033527 8.076734 3.349509 7.731861 38 H 11.851574 9.952715 9.787387 4.090798 5.633339 39 H 13.952606 12.179331 11.880824 5.838935 3.490758 40 H 12.500963 11.281080 10.589708 4.861765 3.493101 41 H 10.081624 8.808031 8.151172 2.477972 5.650012 42 H 3.933005 3.307348 2.068203 4.962563 12.159590 43 H 4.154591 2.793314 2.085011 5.128955 12.476857 11 12 13 14 15 11 C 0.000000 12 C 2.091883 0.000000 13 C 3.480928 2.537512 0.000000 14 C 4.057911 3.615592 1.517736 0.000000 15 C 4.665291 4.127111 2.690283 1.569441 0.000000 16 C 5.055002 5.047133 3.894990 2.590700 1.480397 17 C 5.792755 5.754326 4.993813 3.828177 2.452469 18 C 6.371770 5.900561 5.311623 4.372371 2.813438 19 C 5.845292 4.984898 4.515047 3.891109 2.431854 20 C 4.893162 3.916137 3.184212 2.685605 1.470574 21 C 5.481046 4.796318 2.598769 1.469981 1.583527 22 C 6.613306 6.179578 3.885603 2.621574 2.680362 23 C 8.507517 8.409448 6.088240 4.794928 4.887438 24 C 8.799108 8.383665 6.045716 4.836667 4.719672 25 C 10.198462 9.655173 7.328242 6.191011 5.948037 26 C 11.285886 10.871738 8.493158 7.334897 7.187812 27 C 12.577215 12.064896 9.702036 8.585776 8.355254 28 C 12.885281 12.175477 9.895486 8.853251 8.476908 29 C 11.953423 11.109729 8.922370 7.939310 7.462692 30 C 10.589398 9.806388 7.595073 6.570131 6.132471 31 C 14.281581 13.512337 11.256582 10.248309 9.832174 32 H 1.080187 3.135902 4.463121 4.874507 5.434455 33 H 3.149930 1.079561 2.876798 4.064132 4.433259 34 H 5.118865 5.457677 4.160659 2.759691 2.220079 35 H 7.434201 6.951850 6.347063 5.369919 3.803859 36 H 5.954840 4.895433 2.757126 2.179006 2.211775 37 H 9.280769 9.333155 7.031509 5.736235 5.864526 38 H 11.218216 10.983127 8.579588 7.389142 7.384051 39 H 13.429825 13.000389 10.607928 9.477948 9.304583 40 H 12.378149 11.391074 9.316008 8.419463 7.843626 41 H 9.912547 9.001362 6.898954 5.947819 5.403481 42 H 4.145132 2.666149 1.086455 2.176159 2.903487 43 H 3.903842 3.174789 1.093036 2.120798 3.559674 16 17 18 19 20 16 C 0.000000 17 C 1.346283 0.000000 18 C 2.412901 1.449757 0.000000 19 C 2.770504 2.379559 1.349469 0.000000 20 C 2.440745 2.731143 2.351445 1.335148 0.000000 21 C 2.639586 3.731075 4.051526 3.634792 2.645145 22 C 3.100697 4.132594 4.636134 4.574215 3.861619 23 C 4.748337 5.587363 6.303957 6.610988 6.127037 24 C 4.819249 5.533075 5.940538 6.127944 5.730601 25 C 6.056008 6.583528 6.796162 7.009300 6.774150 26 C 7.171244 7.699246 8.021850 8.330878 8.101503 27 C 8.360056 8.776025 8.962858 9.275076 9.147658 28 C 8.592360 8.890095 8.848740 9.083168 9.062622 29 C 7.695879 7.953053 7.762711 7.895148 7.905095 30 C 6.387509 6.749735 6.660159 6.768586 6.673913 31 C 9.949180 10.170588 10.043526 10.282336 10.335686 32 H 5.584506 6.249365 6.956270 6.583832 5.736487 33 H 5.525222 6.142474 6.041906 4.950630 3.932802 34 H 1.082036 2.111626 3.398251 3.852352 3.429389 35 H 3.306535 2.187050 1.088385 2.159629 3.326878 36 H 3.479062 4.384106 4.366639 3.692016 2.712349 37 H 5.576729 6.360627 7.164860 7.577633 7.137112 38 H 7.270195 7.889085 8.393246 8.754295 8.444454 39 H 9.244667 9.670644 9.928747 10.291169 10.155619 40 H 8.156243 8.310423 7.933269 7.990934 8.095620 41 H 5.796042 6.119408 5.875133 5.858916 5.783896 42 H 4.303889 5.246159 5.267468 4.263021 2.959577 43 H 4.681651 5.881456 6.294561 5.547997 4.218164 21 22 23 24 25 21 C 0.000000 22 C 1.477140 0.000000 23 C 3.889177 2.423804 0.000000 24 C 3.612134 2.217241 1.367332 0.000000 25 C 4.863587 3.588527 2.540012 1.475888 0.000000 26 C 6.093403 4.721528 3.030137 2.508631 1.400385 27 C 7.278582 5.973943 4.411403 3.779843 2.421922 28 C 7.449953 6.309346 5.210799 4.270889 2.795136 29 C 6.489662 5.520519 4.950547 3.765004 2.421769 30 C 5.130155 4.135625 3.768195 2.485830 1.399838 31 C 8.828148 7.727495 6.622256 5.706378 4.230638 32 H 6.306849 7.327032 9.050620 9.462691 10.890883 33 H 5.012705 6.464124 8.798775 8.611549 9.787953 34 H 2.963877 3.082003 4.318187 4.692645 6.021983 35 H 4.878650 5.268326 6.685918 6.233361 6.896621 36 H 1.085147 2.128182 4.478517 3.909412 4.945894 37 H 4.931987 3.482902 1.080065 2.210739 2.943483 38 H 6.288610 4.841076 2.739177 2.738053 2.162204 39 H 8.220129 6.866001 5.073375 4.653922 3.404732 40 H 6.950368 6.156242 5.889897 4.632599 3.404628 41 H 4.479748 3.741054 4.033377 2.677385 2.146817 42 H 2.758374 4.154241 6.488423 6.217212 7.367499 43 H 3.075709 4.110113 6.089037 6.142731 7.427950 26 27 28 29 30 26 C 0.000000 27 C 1.385521 0.000000 28 C 2.408225 1.399582 0.000000 29 C 2.787423 2.424810 1.398984 0.000000 30 C 2.412589 2.787701 2.408358 1.386074 0.000000 31 C 3.720377 2.454115 1.435503 2.454810 3.721358 32 H 11.920428 13.238093 13.614758 12.732880 11.359033 33 H 11.058439 12.182992 12.178416 11.043448 9.795505 34 H 6.993030 8.254888 8.660905 7.908308 6.581208 35 H 8.075922 8.895161 8.688138 7.611724 6.642190 36 H 6.249644 7.318130 7.318287 6.246640 4.959472 37 H 2.924329 4.254553 5.284117 5.303596 4.303828 38 H 1.084368 2.131479 3.384923 3.871629 3.401326 39 H 2.147168 1.083964 2.156619 3.406568 3.871648 40 H 3.871483 3.406685 2.156034 1.084067 2.147742 41 H 3.391759 3.871010 3.393034 2.145367 1.083349 42 H 8.610228 9.730236 9.774338 8.704757 7.438250 43 H 8.497006 9.721396 10.001242 9.116794 7.801914 31 32 33 34 35 31 C 0.000000 32 H 15.024038 0.000000 33 H 13.467296 4.165289 0.000000 34 H 10.049120 5.514649 6.079866 0.000000 35 H 9.793009 7.986170 7.039046 4.190383 0.000000 36 H 8.636008 6.878143 4.878815 3.973334 5.126043 37 H 6.624210 9.745180 9.776703 5.020142 7.487210 38 H 4.583580 11.783400 11.263867 6.932020 8.518733 39 H 2.674765 14.053496 13.155150 9.059100 9.848633 40 H 2.675964 13.199340 11.230523 8.491610 7.705215 41 H 4.597425 10.726886 8.923699 6.143673 5.888448 42 H 11.081960 5.194316 2.573006 4.780675 6.248536 43 H 11.363935 4.810774 3.529677 4.759487 7.312976 36 37 38 39 40 36 H 0.000000 37 H 5.551013 0.000000 38 H 6.588411 2.281760 0.000000 39 H 8.308300 4.709054 2.454988 0.000000 40 H 6.577020 6.321202 4.955658 4.301378 0.000000 41 H 4.179490 4.774363 4.294954 4.954960 2.476979 42 H 2.493997 7.495403 8.824526 10.686181 8.982261 43 H 3.216388 6.968353 8.502946 10.573837 9.572372 41 42 43 41 H 0.000000 42 H 6.642873 0.000000 43 H 7.201396 1.777182 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249476 0.0642609 0.0618847 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.9321517255 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8980336440 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000789 0.000565 -0.000381 Rot= 1.000000 -0.000013 0.000003 0.000031 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 221. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2115 371. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 3243 3134. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005518 A.U. after 7 cycles NFock= 7 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 0.000014895 0.000021766 -0.000003775 2 9 0.000010032 0.000009622 0.000001532 3 9 0.000010878 0.000013691 -0.000011926 4 8 -0.000010062 0.000049587 0.000058861 5 1 0.000017609 -0.000007521 -0.000046660 6 7 -0.000004921 -0.000029451 0.000063989 7 7 -0.000003393 -0.000011448 -0.000010246 8 7 0.000023088 -0.000005488 0.000038485 9 7 0.000006920 -0.000014982 -0.000005886 10 7 0.000001843 -0.000010843 -0.000014480 11 6 0.000001250 0.000024031 -0.000037871 12 6 -0.000008888 0.000031612 -0.000043245 13 6 -0.000004752 0.000005372 -0.000003434 14 6 -0.000003198 -0.000056758 -0.000002219 15 6 -0.000008351 0.000031471 -0.000019822 16 6 0.000005290 -0.000031725 -0.000001250 17 6 -0.000012190 0.000012585 0.000009702 18 6 0.000011889 -0.000025077 -0.000010256 19 6 -0.000011266 0.000014360 0.000019478 20 6 -0.000013991 -0.000019160 0.000005171 21 6 -0.000006820 0.000008050 -0.000005154 22 6 0.000001287 -0.000006331 0.000002714 23 6 -0.000009304 -0.000004182 0.000008649 24 6 -0.000000522 0.000004828 -0.000002079 25 6 0.000001143 -0.000015194 0.000001911 26 6 -0.000004078 0.000014651 0.000013895 27 6 0.000010766 -0.000009811 -0.000030529 28 6 -0.000004840 0.000012896 0.000017390 29 6 -0.000000400 -0.000030624 -0.000015861 30 6 -0.000001291 0.000019910 0.000007264 31 6 -0.000003594 0.000010542 0.000012333 32 1 0.000001101 -0.000003510 -0.000002571 33 1 0.000003765 0.000006616 -0.000005926 34 1 -0.000000857 -0.000001222 0.000000648 35 1 -0.000009986 0.000002663 -0.000007721 36 1 -0.000001853 0.000004610 0.000007701 37 1 -0.000002457 -0.000003091 0.000006771 38 1 0.000002239 -0.000008939 -0.000004328 39 1 -0.000002401 -0.000002237 0.000007525 40 1 -0.000002391 0.000007198 0.000004082 41 1 0.000000775 -0.000002319 -0.000002812 42 1 0.000003158 -0.000000362 -0.000001840 43 1 0.000003876 -0.000005787 0.000001791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063989 RMS 0.000016827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049556 RMS 0.000008480 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= -8.81D-08 DEPred=-8.86D-08 R= 9.94D-01 Trust test= 9.94D-01 RLast= 3.19D-03 DXMaxT set to 1.85D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00168 0.00441 0.01057 0.01090 0.01132 Eigenvalues --- 0.01329 0.01452 0.01527 0.01651 0.01788 Eigenvalues --- 0.01827 0.01857 0.01886 0.02060 0.02084 Eigenvalues --- 0.02099 0.02144 0.02158 0.02173 0.02186 Eigenvalues --- 0.02188 0.02209 0.02216 0.02217 0.02220 Eigenvalues --- 0.02371 0.02395 0.02450 0.02480 0.02495 Eigenvalues --- 0.02532 0.02661 0.02780 0.02925 0.03594 Eigenvalues --- 0.04420 0.04615 0.05119 0.05695 0.06595 Eigenvalues --- 0.07045 0.08729 0.09192 0.10943 0.12153 Eigenvalues --- 0.12967 0.15774 0.15860 0.15984 0.15999 Eigenvalues --- 0.16001 0.16003 0.16011 0.16037 0.16083 Eigenvalues --- 0.16953 0.17690 0.17877 0.20395 0.20862 Eigenvalues --- 0.22024 0.22658 0.22976 0.23036 0.23521 Eigenvalues --- 0.23984 0.24108 0.24403 0.24604 0.24807 Eigenvalues --- 0.24973 0.25002 0.25340 0.25743 0.26690 Eigenvalues --- 0.27674 0.30026 0.30423 0.31324 0.32157 Eigenvalues --- 0.33078 0.33457 0.34127 0.34525 0.34968 Eigenvalues --- 0.35025 0.35081 0.35202 0.35299 0.35339 Eigenvalues --- 0.35395 0.35429 0.35577 0.35654 0.35745 Eigenvalues --- 0.35950 0.35969 0.36602 0.37413 0.40377 Eigenvalues --- 0.41950 0.42546 0.45094 0.45848 0.46359 Eigenvalues --- 0.46743 0.47825 0.48026 0.48732 0.49437 Eigenvalues --- 0.50225 0.51220 0.52020 0.52882 0.54292 Eigenvalues --- 0.55380 0.56570 0.57532 0.59151 0.61676 Eigenvalues --- 0.63663 0.66441 1.28621 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-9.72540187D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.30236 -0.13043 -0.03280 -0.31275 0.17362 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00046867 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29324 -0.00002 -0.00005 -0.00001 -0.00006 3.29318 R2 3.24030 0.00001 -0.00000 0.00003 0.00003 3.24033 R3 2.53646 -0.00001 0.00011 -0.00008 0.00004 2.53650 R4 2.55226 0.00002 -0.00009 0.00007 -0.00002 2.55224 R5 1.84784 0.00005 0.00001 0.00007 0.00007 1.84791 R6 2.60124 -0.00004 -0.00006 -0.00003 -0.00010 2.60115 R7 2.55989 -0.00003 -0.00001 -0.00004 -0.00006 2.55984 R8 2.49886 -0.00003 0.00005 -0.00006 -0.00001 2.49885 R9 2.55990 0.00003 -0.00006 0.00007 0.00001 2.55991 R10 2.49652 0.00001 0.00002 0.00001 0.00003 2.49655 R11 2.53370 0.00002 -0.00004 0.00006 0.00002 2.53371 R12 2.74554 -0.00000 0.00002 -0.00001 0.00001 2.74554 R13 2.45932 -0.00001 0.00002 -0.00002 0.00000 2.45932 R14 2.60200 -0.00000 -0.00004 0.00001 -0.00003 2.60197 R15 2.19163 -0.00002 -0.00001 -0.00000 -0.00001 2.19162 R16 2.04126 0.00000 0.00000 0.00001 0.00001 2.04127 R17 2.04007 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 0.00001 -0.00007 0.00006 -0.00001 2.86810 R19 2.05310 -0.00000 0.00000 -0.00000 -0.00000 2.05310 R20 2.06554 0.00001 0.00002 0.00000 0.00003 2.06557 R21 2.96581 0.00002 0.00024 -0.00001 0.00023 2.96604 R22 2.77786 0.00000 -0.00001 -0.00000 -0.00001 2.77785 R23 2.79755 0.00001 -0.00002 0.00002 -0.00001 2.79754 R24 2.77898 0.00000 -0.00003 -0.00000 -0.00003 2.77895 R25 2.99243 0.00001 -0.00007 0.00005 -0.00002 2.99241 R26 2.54411 0.00001 -0.00002 0.00003 0.00001 2.54411 R27 2.04475 0.00000 -0.00000 -0.00000 -0.00000 2.04475 R28 2.73964 -0.00002 -0.00007 -0.00000 -0.00007 2.73957 R29 2.55013 -0.00001 0.00005 -0.00002 0.00003 2.55015 R30 2.05675 0.00001 -0.00000 0.00001 0.00001 2.05676 R31 2.52306 0.00001 0.00008 -0.00003 0.00005 2.52312 R32 2.79139 -0.00000 -0.00001 0.00001 -0.00000 2.79139 R33 2.05063 0.00000 0.00002 -0.00000 0.00002 2.05065 R34 2.58388 -0.00000 0.00001 0.00000 0.00001 2.58389 R35 2.04103 0.00001 0.00001 0.00000 0.00001 2.04104 R36 2.78902 -0.00000 0.00001 -0.00001 0.00000 2.78903 R37 2.64634 -0.00001 -0.00001 -0.00000 -0.00001 2.64634 R38 2.64531 0.00001 -0.00005 0.00003 -0.00001 2.64530 R39 2.61825 -0.00001 0.00002 -0.00003 -0.00001 2.61825 R40 2.04916 0.00001 0.00001 0.00001 0.00002 2.04918 R41 2.64483 0.00001 -0.00003 0.00002 -0.00000 2.64482 R42 2.04840 0.00001 0.00000 0.00001 0.00001 2.04841 R43 2.64370 -0.00000 -0.00002 0.00001 -0.00001 2.64368 R44 2.71271 -0.00000 0.00004 -0.00003 0.00002 2.71272 R45 2.61930 -0.00001 0.00004 -0.00003 0.00001 2.61931 R46 2.04859 0.00001 -0.00000 0.00002 0.00001 2.04860 R47 2.04723 0.00000 0.00001 -0.00001 0.00001 2.04724 A1 1.55366 0.00001 -0.00002 0.00002 -0.00000 1.55366 A2 1.86577 -0.00001 0.00008 -0.00008 0.00000 1.86577 A3 1.79381 0.00004 -0.00008 0.00011 0.00003 1.79384 A4 1.79322 0.00000 -0.00005 0.00006 0.00001 1.79323 A5 1.90964 -0.00001 0.00004 -0.00006 -0.00002 1.90962 A6 2.09558 0.00001 0.00001 0.00001 0.00001 2.09560 A7 2.27773 0.00000 -0.00006 0.00006 -0.00000 2.27773 A8 1.94996 0.00001 -0.00001 0.00001 0.00001 1.94997 A9 2.00113 -0.00002 0.00007 -0.00009 -0.00001 2.00111 A10 2.15827 0.00001 -0.00006 0.00006 0.00000 2.15827 A11 2.12379 0.00001 -0.00001 0.00002 0.00001 2.12380 A12 1.92694 -0.00001 0.00002 -0.00003 -0.00001 1.92694 A13 2.21217 -0.00000 -0.00007 0.00001 -0.00006 2.21212 A14 2.14406 0.00001 0.00005 0.00002 0.00006 2.14412 A15 1.92603 0.00001 0.00002 0.00003 0.00005 1.92608 A16 1.88851 -0.00001 -0.00002 0.00000 -0.00001 1.88850 A17 1.90496 -0.00000 -0.00004 -0.00000 -0.00004 1.90492 A18 1.96012 -0.00000 -0.00003 0.00001 -0.00001 1.96011 A19 1.87681 -0.00000 0.00007 -0.00005 0.00003 1.87683 A20 1.90687 0.00000 -0.00001 -0.00000 -0.00001 1.90686 A21 1.97483 0.00000 0.00008 -0.00004 0.00005 1.97487 A22 2.00872 -0.00001 -0.00002 -0.00001 -0.00003 2.00869 A23 2.00636 0.00000 -0.00002 -0.00000 -0.00002 2.00634 A24 2.11609 0.00001 -0.00006 0.00007 0.00001 2.11610 A25 2.10952 -0.00000 0.00002 -0.00001 0.00001 2.10954 A26 2.02937 -0.00001 -0.00008 -0.00003 -0.00012 2.02926 A27 2.16565 0.00001 -0.00003 0.00009 0.00006 2.16572 A28 1.94785 0.00000 0.00002 0.00002 0.00004 1.94789 A29 2.07578 -0.00000 0.00012 -0.00005 0.00007 2.07585 A30 2.09389 0.00000 -0.00001 -0.00004 -0.00005 2.09383 A31 2.09948 -0.00001 -0.00004 -0.00002 -0.00006 2.09941 A32 2.08166 0.00001 0.00004 0.00001 0.00005 2.08171 A33 2.10193 0.00000 0.00001 0.00001 0.00001 2.10194 A34 2.10945 0.00001 -0.00009 0.00006 -0.00003 2.10942 A35 2.07609 -0.00001 -0.00001 -0.00004 -0.00005 2.07604 A36 2.08144 0.00001 0.00010 -0.00001 0.00009 2.08153 A37 2.03147 0.00001 0.00005 0.00003 0.00008 2.03154 A38 2.06497 -0.00001 0.00003 -0.00004 -0.00001 2.06496 A39 2.17068 -0.00000 -0.00008 0.00003 -0.00005 2.17063 A40 2.13456 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0.00001 2.11891 A59 2.08758 -0.00000 -0.00000 -0.00000 -0.00001 2.08757 A60 2.07671 0.00000 -0.00001 0.00000 -0.00001 2.07670 A61 2.10775 0.00000 0.00000 0.00001 0.00001 2.10775 A62 2.10189 -0.00000 0.00000 -0.00002 -0.00002 2.10187 A63 2.07349 0.00000 -0.00000 0.00002 0.00001 2.07350 A64 2.08901 0.00000 0.00001 0.00001 0.00002 2.08903 A65 2.09972 0.00000 -0.00000 0.00002 0.00002 2.09974 A66 2.09443 -0.00001 -0.00000 -0.00003 -0.00003 2.09440 A67 2.09608 -0.00001 -0.00001 -0.00003 -0.00003 2.09605 A68 2.09269 0.00001 0.00001 0.00001 0.00002 2.09271 A69 2.09440 0.00000 -0.00001 0.00002 0.00002 2.09442 A70 2.08926 0.00001 -0.00000 0.00004 0.00003 2.08930 A71 2.09422 -0.00001 0.00001 -0.00004 -0.00003 2.09419 A72 2.09970 -0.00000 -0.00001 0.00000 -0.00000 2.09970 A73 2.10752 -0.00001 0.00001 -0.00002 -0.00001 2.10751 A74 2.07890 -0.00000 0.00001 -0.00002 -0.00001 2.07889 A75 2.09676 0.00001 -0.00002 0.00004 0.00002 2.09678 A76 3.14132 -0.00001 -0.00003 0.00000 -0.00003 3.14129 A77 3.14163 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-0.00017 0.00023 -3.12218 D19 0.01537 0.00000 0.00046 -0.00002 0.00044 0.01580 D20 -0.84175 -0.00000 -0.00008 -0.00017 -0.00025 -0.84200 D21 -2.99271 -0.00000 -0.00005 -0.00021 -0.00025 -2.99297 D22 1.21713 0.00000 -0.00000 -0.00021 -0.00021 1.21692 D23 2.27424 -0.00001 -0.00057 -0.00017 -0.00074 2.27350 D24 0.12327 -0.00001 -0.00054 -0.00020 -0.00075 0.12252 D25 -1.95008 -0.00000 -0.00050 -0.00020 -0.00070 -1.95078 D26 -0.00435 -0.00000 -0.00001 -0.00007 -0.00008 -0.00443 D27 -3.13190 -0.00000 -0.00004 -0.00004 -0.00009 -3.13199 D28 -0.00259 0.00000 -0.00000 0.00000 -0.00000 -0.00259 D29 -3.13468 -0.00000 0.00004 -0.00002 0.00002 -3.13466 D30 1.17094 0.00000 -0.00023 0.00012 -0.00012 1.17083 D31 -1.32515 0.00000 -0.00023 0.00010 -0.00013 -1.32529 D32 -2.63042 0.00000 -0.00011 0.00004 -0.00007 -2.63049 D33 -3.00353 0.00000 -0.00026 0.00015 -0.00011 -3.00363 D34 0.78356 0.00000 -0.00026 0.00014 -0.00012 0.78344 D35 -0.52170 0.00000 -0.00014 0.00008 -0.00006 -0.52176 D36 -0.90515 0.00000 -0.00024 0.00013 -0.00011 -0.90526 D37 2.88194 0.00000 -0.00024 0.00011 -0.00013 2.88181 D38 1.57667 0.00000 -0.00012 0.00006 -0.00007 1.57661 D39 -0.03476 0.00000 -0.00023 0.00005 -0.00017 -0.03493 D40 -2.58428 -0.00001 -0.00006 -0.00010 -0.00016 -2.58444 D41 2.44977 0.00000 -0.00019 0.00006 -0.00013 2.44964 D42 -0.09975 -0.00000 -0.00002 -0.00009 -0.00011 -0.09986 D43 0.07754 0.00001 0.00017 0.00003 0.00020 0.07774 D44 2.67086 0.00000 0.00009 -0.00003 0.00006 2.67092 D45 -2.39324 0.00001 0.00001 0.00012 0.00013 -2.39311 D46 0.20008 0.00000 -0.00006 0.00005 -0.00001 0.20007 D47 -2.89970 -0.00001 0.00026 -0.00014 0.00013 -2.89957 D48 0.25890 -0.00001 0.00014 -0.00008 0.00006 0.25896 D49 -0.27840 0.00000 0.00011 0.00003 0.00013 -0.27827 D50 2.88019 0.00000 -0.00002 0.00008 0.00007 2.88026 D51 2.27661 0.00000 0.00030 -0.00010 0.00020 2.27681 D52 -0.84798 0.00000 0.00018 -0.00004 0.00014 -0.84784 D53 0.06520 0.00000 -0.00037 0.00013 -0.00024 0.06496 D54 3.09151 0.00000 -0.00021 0.00013 -0.00008 3.09143 D55 -2.50806 0.00000 -0.00018 0.00000 -0.00018 -2.50824 D56 0.51825 0.00000 -0.00002 0.00000 -0.00002 0.51823 D57 1.22696 0.00000 -0.00043 0.00014 -0.00029 1.22667 D58 -2.02992 0.00000 -0.00027 0.00013 -0.00014 -2.03005 D59 -0.22225 -0.00001 -0.00026 0.00003 -0.00023 -0.22248 D60 -2.56437 -0.00000 -0.00017 -0.00000 -0.00017 -2.56454 D61 2.28323 -0.00001 -0.00003 -0.00009 -0.00012 2.28311 D62 -0.05889 -0.00000 0.00006 -0.00012 -0.00006 -0.05895 D63 3.13267 -0.00000 0.00002 -0.00005 -0.00003 3.13264 D64 -0.20338 -0.00000 0.00001 -0.00001 -0.00000 -0.20338 D65 -0.02612 -0.00000 0.00014 -0.00011 0.00004 -0.02609 D66 2.92101 -0.00000 0.00013 -0.00007 0.00006 2.92107 D67 -2.83557 0.00000 -0.00022 0.00002 -0.00020 -2.83577 D68 0.48915 -0.00000 -0.00020 -0.00006 -0.00027 0.48888 D69 0.49675 -0.00000 -0.00020 -0.00002 -0.00023 0.49652 D70 -2.46172 -0.00001 -0.00019 -0.00011 -0.00030 -2.46202 D71 -0.26203 0.00001 0.00030 0.00005 0.00035 -0.26167 D72 2.68409 0.00001 0.00030 0.00013 0.00043 2.68453 D73 2.76704 -0.00000 -0.00001 -0.00004 -0.00005 2.76699 D74 -0.25554 -0.00001 -0.00018 -0.00004 -0.00022 -0.25576 D75 -0.06943 -0.00000 -0.00021 -0.00022 -0.00043 -0.06986 D76 3.05636 -0.00000 -0.00017 -0.00025 -0.00042 3.05594 D77 1.26199 -0.00000 -0.00001 -0.00024 -0.00025 1.26174 D78 -1.89540 -0.00001 0.00004 -0.00028 -0.00024 -1.89564 D79 -2.68489 -0.00000 -0.00013 -0.00017 -0.00030 -2.68519 D80 0.44090 -0.00000 -0.00008 -0.00021 -0.00029 0.44060 D81 0.00828 0.00000 0.00001 0.00007 0.00008 0.00836 D82 3.13953 0.00000 -0.00003 0.00009 0.00006 3.13960 D83 -3.12110 -0.00000 -0.00003 0.00002 -0.00001 -3.12111 D84 0.01016 0.00000 -0.00007 0.00004 -0.00003 0.01012 D85 -2.95251 -0.00000 0.00002 -0.00005 -0.00003 -2.95254 D86 0.18957 -0.00000 0.00002 -0.00004 -0.00002 0.18955 D87 0.19985 -0.00000 0.00006 -0.00007 -0.00001 0.19985 D88 -2.94126 -0.00000 0.00006 -0.00006 0.00000 -2.94125 D89 -3.13222 0.00000 -0.00001 0.00002 0.00001 -3.13221 D90 0.02197 0.00000 -0.00001 0.00003 0.00002 0.02199 D91 0.00889 -0.00000 -0.00001 0.00000 -0.00000 0.00889 D92 -3.12010 0.00000 -0.00001 0.00002 0.00001 -3.12009 D93 3.13418 -0.00000 0.00000 -0.00002 -0.00001 3.13417 D94 -0.00640 -0.00000 0.00001 -0.00003 -0.00002 -0.00642 D95 -0.00694 -0.00000 0.00000 -0.00001 -0.00000 -0.00694 D96 3.13566 -0.00000 0.00001 -0.00002 -0.00001 3.13565 D97 -0.00479 0.00000 0.00000 0.00001 0.00001 -0.00478 D98 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 D99 3.12440 0.00000 0.00000 -0.00000 -0.00000 3.12440 D100 -0.01088 -0.00000 0.00001 -0.00001 -0.00001 -0.01089 D101 -0.00137 -0.00000 0.00001 -0.00002 -0.00001 -0.00138 D102 -3.13952 -0.00000 0.00002 -0.00004 -0.00002 -3.13953 D103 3.13394 -0.00000 0.00001 -0.00001 -0.00000 3.13393 D104 -0.00421 -0.00000 0.00002 -0.00003 -0.00001 -0.00422 D105 0.00329 0.00000 -0.00001 0.00002 0.00001 0.00330 D106 -3.14001 0.00000 -0.00001 0.00001 0.00000 -3.14001 D107 3.14144 0.00000 -0.00002 0.00004 0.00001 3.14145 D108 -0.00187 0.00000 -0.00002 0.00003 0.00001 -0.00186 D109 0.00092 0.00000 0.00001 -0.00000 0.00000 0.00092 D110 3.14149 0.00000 0.00000 0.00001 0.00001 3.14150 D111 -3.13896 0.00000 0.00000 0.00000 0.00001 -3.13895 D112 0.00162 0.00000 -0.00000 0.00002 0.00001 0.00163 Item Value Threshold Converged? Maximum Force 0.000050 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.002361 0.000006 NO RMS Displacement 0.000469 0.000004 NO Predicted change in Energy=-4.327763D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.697285 5.256397 7.295360 2 9 0 -1.101012 8.023704 3.893514 3 9 0 3.913086 9.708088 3.997282 4 8 0 3.114719 5.639953 4.847687 5 1 0 3.294321 5.419754 3.912011 6 7 0 5.250525 7.453806 0.931874 7 7 0 4.382564 6.031466 2.447458 8 7 0 4.971627 7.081287 3.068705 9 7 0 2.056969 7.510071 8.469196 10 7 0 -0.506677 9.397087 15.390624 11 6 0 4.573732 6.304615 1.169102 12 6 0 5.477994 7.916024 2.149735 13 6 0 4.954538 7.172176 4.518637 14 6 0 3.552286 6.929812 5.046329 15 6 0 2.440956 8.033202 4.941423 16 6 0 1.079946 7.561852 4.599298 17 6 0 0.133746 8.439565 4.216137 18 6 0 0.374626 9.859294 4.383575 19 6 0 1.663155 10.258189 4.342583 20 6 0 2.679617 9.399482 4.452691 21 6 0 3.099714 7.552294 6.298734 22 6 0 2.319422 6.882975 7.359440 23 6 0 1.043157 5.476228 8.865080 24 6 0 1.333268 6.725548 9.339045 25 6 0 0.939217 7.282639 10.647716 26 6 0 0.403735 6.470566 11.655121 27 6 0 0.027964 7.009460 12.874977 28 6 0 0.190032 8.380160 13.106795 29 6 0 0.730610 9.200902 12.111159 30 6 0 1.100874 8.651149 10.893829 31 6 0 -0.195418 8.942850 14.369927 32 1 0 4.212076 5.650834 0.388980 33 1 0 5.990188 8.830510 2.408250 34 1 0 0.850431 6.507220 4.675929 35 1 0 -0.453805 10.489455 4.701687 36 1 0 3.739597 8.327607 6.707393 37 1 0 0.480223 4.685997 9.339624 38 1 0 0.286854 5.404194 11.496807 39 1 0 -0.384445 6.373725 13.650060 40 1 0 0.856742 10.262129 12.293105 41 1 0 1.520107 9.280299 10.117900 42 1 0 5.338854 8.148060 4.802075 43 1 0 5.601599 6.395373 4.934146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.202020 0.000000 3 F 5.966964 5.290472 0.000000 4 O 2.854355 4.936102 4.232057 0.000000 5 H 3.744899 5.108801 4.333584 0.977872 0.000000 6 N 7.612363 7.031224 4.033269 4.815113 4.104304 7 N 5.595857 6.010798 4.017451 2.742592 1.924416 8 N 5.649439 6.200436 2.980411 2.947936 2.507032 9 N 2.566381 5.583325 5.317373 4.210879 5.164146 10 N 9.356071 11.594091 12.224536 11.763677 12.728918 11 C 6.848631 6.525366 4.474224 4.012789 3.153319 12 C 6.916996 6.807031 3.012285 4.247883 3.755716 13 C 4.689360 6.146996 2.790570 2.416798 2.489036 14 C 3.361472 4.917191 2.991571 1.376467 1.906174 15 C 3.715469 3.693743 2.421532 2.488048 2.935648 16 C 3.600692 2.338379 3.604918 2.809927 3.156644 17 C 4.696683 1.342257 3.992551 4.137980 4.381893 18 C 5.604872 2.405630 3.562694 5.052361 5.334465 19 C 5.808441 3.582625 2.341802 4.867265 5.124114 20 C 5.119659 4.061846 1.350586 3.805180 4.063057 21 C 2.869010 4.863477 3.256640 2.400586 3.206563 22 C 1.742676 5.001327 4.671738 2.913161 3.869911 23 C 1.714709 5.983608 7.059787 4.523010 5.440940 24 C 2.543140 6.104484 6.639687 4.952210 5.916378 25 C 3.989814 7.094432 7.678214 6.408710 7.374726 26 C 4.706909 8.057235 9.024389 7.374314 8.331594 27 C 6.082104 9.108784 10.059336 8.708674 9.671144 28 C 6.767754 9.310124 9.930144 9.180164 10.146166 29 C 6.299642 8.501195 8.730429 8.433407 9.385932 30 C 4.982873 7.365215 7.522501 7.048313 7.999932 31 C 8.198887 10.555574 11.182896 10.608449 11.574044 32 H 7.360560 6.792729 5.437881 4.591773 3.647933 33 H 7.422072 7.289860 2.758535 4.939517 4.600244 34 H 3.023763 2.592301 4.481738 2.430772 2.781861 35 H 6.224085 2.674312 4.491821 6.022736 6.354046 36 H 3.734846 5.607296 3.046396 3.327531 4.058083 37 H 2.446550 6.580327 8.096084 5.294157 6.157640 38 H 4.434334 8.160764 9.376350 7.229330 8.159304 39 H 6.779692 9.920992 11.079840 9.500754 10.453372 40 H 7.123294 8.910469 8.858266 9.049708 9.981640 41 H 4.918324 6.869663 6.585690 6.600761 7.520951 42 H 5.276288 6.504831 2.261459 3.352530 3.523632 43 H 4.702794 6.975627 3.834432 2.600521 2.705573 6 7 8 9 10 6 N 0.000000 7 N 2.252421 0.000000 8 N 2.186915 1.354646 0.000000 9 N 8.186158 6.622385 6.151780 0.000000 10 N 15.683659 14.239299 13.682268 7.618352 0.000000 11 C 1.354608 1.321117 2.090461 7.815279 15.415110 12 C 1.322336 2.200037 1.340783 7.197485 14.605854 13 C 3.609957 2.432726 1.452879 4.910905 12.368314 14 C 4.481888 2.872371 2.438949 3.780038 11.382753 15 C 4.930097 3.741210 3.288999 3.586961 10.942327 16 C 5.554763 4.228449 4.209375 3.991661 11.060659 17 C 6.159507 5.194190 5.154281 4.759333 11.233707 18 C 6.440109 5.870637 5.529795 5.004140 11.051944 19 C 5.689176 5.371393 4.760406 4.973547 11.291983 20 C 4.774031 4.273701 3.541576 4.482173 11.392579 21 C 5.782635 4.334852 3.762844 2.408320 9.953481 22 C 7.087369 5.395293 5.048161 1.301418 8.877360 23 C 9.195026 7.255742 7.183805 2.306742 7.769032 24 C 9.303535 7.567954 7.258193 1.376902 6.866159 25 C 10.630816 8.981442 8.587333 2.459074 5.390425 26 C 11.808732 10.040166 9.745007 3.736827 4.831911 27 C 13.042633 11.342494 10.982165 4.876308 3.509286 28 C 13.217240 11.692526 11.194373 5.074430 2.595268 29 C 12.184349 10.805980 10.210043 4.228715 3.510593 30 C 10.857890 9.432572 8.870162 2.845175 4.833406 31 C 14.575898 13.098830 12.565086 6.476475 1.159757 32 H 2.150306 2.100304 3.131140 8.566862 16.166334 33 H 2.149908 3.228102 2.129190 7.344987 14.528327 34 H 5.854468 4.203378 4.460603 4.104914 11.180240 35 H 7.481045 6.953105 6.611925 5.419855 10.744740 36 H 6.033494 4.881876 4.038720 2.569738 9.724872 37 H 10.055187 8.033710 8.076791 3.349503 7.731944 38 H 11.851445 9.952840 9.787372 4.090778 5.633356 39 H 13.952480 12.179482 11.880792 5.838933 3.490735 40 H 12.500782 11.281254 10.589598 4.861753 3.493113 41 H 10.081426 8.808192 8.151061 2.477933 5.650055 42 H 3.932968 3.307368 2.068195 4.962417 12.159264 43 H 4.154721 2.793223 2.084997 5.128697 12.476348 11 12 13 14 15 11 C 0.000000 12 C 2.091881 0.000000 13 C 3.480957 2.537521 0.000000 14 C 4.057969 3.615414 1.517731 0.000000 15 C 4.665528 4.126845 2.690391 1.569563 0.000000 16 C 5.055040 5.046644 3.894972 2.590710 1.480394 17 C 5.792746 5.753703 4.993777 3.828184 2.452425 18 C 6.371897 5.900060 5.311726 4.372486 2.813455 19 C 5.845783 4.984708 4.515271 3.891294 2.431903 20 C 4.893651 3.916014 3.184416 2.685745 1.470558 21 C 5.481109 4.796113 2.598770 1.469974 1.583517 22 C 6.613372 6.179384 3.885567 2.621570 2.680409 23 C 8.507600 8.409295 6.088243 4.794945 4.887437 24 C 8.799190 8.383446 6.045610 4.836649 4.719746 25 C 10.198547 9.654914 7.328070 6.190974 5.948138 26 C 11.285965 10.871514 8.493024 7.334876 7.187895 27 C 12.577294 12.064638 9.701857 8.585739 8.355349 28 C 12.885388 12.175185 9.895262 8.853213 8.477048 29 C 11.953521 11.109389 8.922089 7.939239 7.462835 30 C 10.589489 9.806058 7.594811 6.570059 6.132603 31 C 14.281696 13.512034 11.256342 10.248272 9.832325 32 H 1.080192 3.135904 4.463160 4.874629 5.434821 33 H 3.149917 1.079564 2.876869 4.063924 4.432800 34 H 5.118774 5.457171 4.160601 2.759674 2.220107 35 H 7.434256 6.951348 6.347284 5.370158 3.803984 36 H 5.954909 4.895270 2.757127 2.179002 2.211740 37 H 9.280849 9.333021 7.031535 5.736258 5.864505 38 H 11.218270 10.982941 8.579504 7.389129 7.384098 39 H 13.429914 13.000167 10.607786 9.477936 9.304681 40 H 12.378262 11.390703 9.315690 8.419385 7.843792 41 H 9.912633 9.000987 6.898640 5.947720 5.403621 42 H 4.145140 2.666103 1.086455 2.176146 2.903520 43 H 3.903883 3.174996 1.093050 2.120823 3.559803 16 17 18 19 20 16 C 0.000000 17 C 1.346287 0.000000 18 C 2.412935 1.449720 0.000000 19 C 2.770608 2.379595 1.349483 0.000000 20 C 2.440763 2.731091 2.351423 1.335176 0.000000 21 C 2.639628 3.731143 4.051690 3.634845 2.645082 22 C 3.100896 4.132857 4.636429 4.574295 3.861572 23 C 4.748481 5.587582 6.304133 6.610940 6.126916 24 C 4.819624 5.533615 5.941047 6.128051 5.730535 25 C 6.056495 6.584260 6.796866 7.009472 6.774095 26 C 7.171667 7.699892 8.022450 8.330992 8.101431 27 C 8.360542 8.776782 8.963572 9.275227 9.147588 28 C 8.592967 8.891035 8.849660 9.083419 9.062593 29 C 7.696530 7.954072 7.763746 7.895459 7.905074 30 C 6.388124 6.750680 6.661115 6.768867 6.673882 31 C 9.949819 10.171583 10.044503 10.282608 10.335662 32 H 5.584711 6.249553 6.956576 6.584504 5.737119 33 H 5.524550 6.141596 6.041096 4.950063 3.932346 34 H 1.082034 2.111635 3.398273 3.852454 3.429422 35 H 3.306620 2.187012 1.088391 2.159620 3.326916 36 H 3.479107 4.384183 4.366833 3.692030 2.712224 37 H 5.576818 6.360774 7.164955 7.577537 7.136974 38 H 7.270496 7.889555 8.393670 8.754336 8.444360 39 H 9.245127 9.671356 9.929407 10.291300 10.155554 40 H 8.156959 8.311550 7.934442 7.991315 8.095624 41 H 5.796703 6.120428 5.876210 5.859268 5.783880 42 H 4.303842 5.246089 5.267545 4.263161 2.959674 43 H 4.681681 5.881468 6.294690 5.548210 4.218346 21 22 23 24 25 21 C 0.000000 22 C 1.477139 0.000000 23 C 3.889166 2.423787 0.000000 24 C 3.612109 2.217232 1.367336 0.000000 25 C 4.863549 3.588518 2.540023 1.475889 0.000000 26 C 6.093383 4.721527 3.030165 2.508636 1.400381 27 C 7.278550 5.973938 4.411428 3.779847 2.421921 28 C 7.449921 6.309355 5.210835 4.270911 2.795157 29 C 6.489595 5.520502 4.950547 3.764995 2.421758 30 C 5.130083 4.135602 3.768193 2.485820 1.399830 31 C 8.828120 7.727512 6.622302 5.706407 4.230668 32 H 6.306987 7.327183 9.050790 9.462885 10.891100 33 H 5.012438 6.463876 8.798578 8.611253 9.787595 34 H 2.963942 3.082265 4.318457 4.693128 6.022574 35 H 4.879034 5.268883 6.686343 6.234237 6.897786 36 H 1.085155 2.128150 4.478478 3.909297 4.945729 37 H 4.931978 3.482886 1.080070 2.210759 2.943524 38 H 6.288600 4.841068 2.739192 2.738046 2.162196 39 H 8.220120 6.866013 5.073419 4.653941 3.404742 40 H 6.950296 6.156230 5.889903 4.632597 3.404625 41 H 4.479642 3.741012 4.033361 2.677364 2.146808 42 H 2.758382 4.154218 6.488429 6.217102 7.367312 43 H 3.075710 4.110047 6.089044 6.142540 7.427646 26 27 28 29 30 26 C 0.000000 27 C 1.385518 0.000000 28 C 2.408231 1.399580 0.000000 29 C 2.787392 2.424777 1.398976 0.000000 30 C 2.412573 2.787691 2.408379 1.386079 0.000000 31 C 3.720396 2.454133 1.435511 2.454822 3.721386 32 H 11.920627 13.238307 13.615024 12.733148 11.359283 33 H 11.058137 12.182639 12.177992 11.042951 9.795030 34 H 6.993569 8.255488 8.661613 7.909040 6.581902 35 H 8.076948 8.896355 8.689620 7.613375 6.643720 36 H 6.249527 7.317980 7.318096 6.246386 4.959213 37 H 2.924391 4.254615 5.284187 5.303628 4.303858 38 H 1.084378 2.131492 3.384939 3.871607 3.401313 39 H 2.147181 1.083971 2.156604 3.406537 3.871645 40 H 3.871459 3.406656 2.156016 1.084074 2.147750 41 H 3.391745 3.871004 3.393059 2.145388 1.083353 42 H 8.610089 9.730042 9.774080 8.704430 7.437947 43 H 8.496761 9.721076 10.000832 9.116306 7.801466 31 32 33 34 35 31 C 0.000000 32 H 15.024322 0.000000 33 H 13.466850 4.165270 0.000000 34 H 10.049860 5.514706 6.079239 0.000000 35 H 9.794571 7.986372 7.038252 4.190452 0.000000 36 H 8.635815 6.878277 4.878596 3.973403 5.126506 37 H 6.624292 9.745340 9.776535 5.020355 7.487523 38 H 4.583611 11.783549 11.263637 6.932436 8.519514 39 H 2.674761 14.053711 13.154847 9.059678 9.849742 40 H 2.675954 13.199640 11.229966 8.492393 7.707064 41 H 4.597459 10.727143 8.923151 6.144386 5.890140 42 H 11.081681 5.194340 2.573008 4.780608 6.248769 43 H 11.363494 4.810784 3.530020 4.759494 7.313238 36 37 38 39 40 36 H 0.000000 37 H 5.550989 0.000000 38 H 6.588344 2.281806 0.000000 39 H 8.308189 4.709133 2.455021 0.000000 40 H 6.576732 6.321240 4.955643 4.301344 0.000000 41 H 4.179153 4.774378 4.294938 4.954962 2.477006 42 H 2.494012 7.495434 8.824452 10.686031 8.981879 43 H 3.216361 6.968407 8.502792 10.573568 9.571820 41 42 43 41 H 0.000000 42 H 6.642499 0.000000 43 H 7.200880 1.777185 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249106 0.0642591 0.0618846 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.9039976360 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8698803792 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000389 0.000252 -0.000155 Rot= 1.000000 -0.000006 -0.000002 0.000011 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36645075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2122. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1805 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3440. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1805 1767. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005522 A.U. after 7 cycles NFock= 7 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 0.000000237 0.000016919 0.000000228 2 9 0.000018557 0.000010754 0.000002102 3 9 0.000022110 0.000004009 -0.000012428 4 8 -0.000005309 0.000021919 0.000012631 5 1 0.000009417 -0.000005564 -0.000017427 6 7 -0.000011025 -0.000003164 0.000050645 7 7 -0.000001814 -0.000019483 -0.000007726 8 7 -0.000002849 0.000014618 0.000028313 9 7 0.000006244 -0.000005184 -0.000011112 10 7 -0.000009492 -0.000003535 -0.000007530 11 6 -0.000000056 0.000002534 -0.000019048 12 6 0.000016822 0.000021662 -0.000040224 13 6 0.000007436 0.000002553 -0.000007073 14 6 -0.000008521 -0.000013581 0.000010491 15 6 -0.000000383 0.000007508 -0.000025657 16 6 0.000011635 -0.000014299 0.000001690 17 6 -0.000032293 -0.000004799 -0.000000078 18 6 0.000009725 -0.000009544 0.000000330 19 6 -0.000001050 0.000007415 0.000005620 20 6 -0.000026889 -0.000016721 0.000012879 21 6 0.000004436 0.000008174 0.000000036 22 6 0.000009540 0.000003484 0.000000530 23 6 -0.000003300 -0.000012302 0.000009272 24 6 -0.000007179 -0.000003320 0.000000566 25 6 -0.000000122 -0.000015951 -0.000000191 26 6 -0.000003833 0.000002896 0.000012614 27 6 0.000003966 -0.000015460 -0.000018603 28 6 -0.000011639 0.000012622 0.000011880 29 6 0.000002782 -0.000013555 -0.000018154 30 6 -0.000000196 0.000024519 0.000010944 31 6 0.000017451 -0.000002234 0.000002557 32 1 -0.000000226 -0.000001615 0.000001846 33 1 0.000000643 0.000003828 0.000000205 34 1 0.000000733 -0.000000775 0.000002071 35 1 -0.000008428 -0.000002071 -0.000004346 36 1 -0.000003505 0.000000787 0.000004264 37 1 0.000000134 0.000000251 0.000006242 38 1 0.000001737 -0.000003062 -0.000001523 39 1 -0.000000664 -0.000002203 0.000001973 40 1 -0.000002128 0.000003362 0.000001236 41 1 -0.000001314 -0.000001903 0.000000927 42 1 0.000002359 0.000000253 -0.000001308 43 1 -0.000003748 0.000000258 0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050645 RMS 0.000011677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028641 RMS 0.000006236 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= -4.15D-08 DEPred=-4.33D-08 R= 9.59D-01 Trust test= 9.59D-01 RLast= 2.17D-03 DXMaxT set to 1.85D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00162 0.00377 0.00991 0.01089 0.01143 Eigenvalues --- 0.01228 0.01451 0.01521 0.01671 0.01788 Eigenvalues --- 0.01826 0.01860 0.01911 0.02047 0.02095 Eigenvalues --- 0.02099 0.02148 0.02158 0.02172 0.02187 Eigenvalues --- 0.02188 0.02212 0.02216 0.02217 0.02323 Eigenvalues --- 0.02375 0.02392 0.02442 0.02480 0.02506 Eigenvalues --- 0.02532 0.02673 0.02917 0.03076 0.04089 Eigenvalues --- 0.04583 0.04808 0.05242 0.05703 0.06570 Eigenvalues --- 0.07136 0.08770 0.09203 0.10737 0.12034 Eigenvalues --- 0.12984 0.15689 0.15851 0.15947 0.15994 Eigenvalues --- 0.16000 0.16001 0.16006 0.16041 0.16227 Eigenvalues --- 0.16995 0.17577 0.17862 0.20351 0.20899 Eigenvalues --- 0.21984 0.22674 0.22865 0.23161 0.23613 Eigenvalues --- 0.23886 0.24117 0.24425 0.24622 0.24875 Eigenvalues --- 0.24972 0.25003 0.25420 0.25783 0.26784 Eigenvalues --- 0.28874 0.30260 0.30427 0.31432 0.32864 Eigenvalues --- 0.33177 0.33234 0.34194 0.34650 0.34971 Eigenvalues --- 0.35025 0.35162 0.35215 0.35328 0.35355 Eigenvalues --- 0.35401 0.35431 0.35582 0.35637 0.35745 Eigenvalues --- 0.35949 0.35972 0.36525 0.38537 0.40526 Eigenvalues --- 0.41952 0.42542 0.44066 0.45804 0.46407 Eigenvalues --- 0.46800 0.47458 0.47928 0.49130 0.49545 Eigenvalues --- 0.50262 0.51159 0.51764 0.52982 0.54106 Eigenvalues --- 0.54438 0.56671 0.57199 0.58429 0.60958 Eigenvalues --- 0.64023 0.65382 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-6.41663014D-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: 1.56729 -0.34966 -0.21763 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00051446 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29318 -0.00000 -0.00005 -0.00000 -0.00005 3.29313 R2 3.24033 0.00001 0.00002 0.00001 0.00003 3.24036 R3 2.53650 -0.00002 0.00004 -0.00004 0.00000 2.53650 R4 2.55224 0.00003 -0.00003 0.00004 0.00002 2.55225 R5 1.84791 0.00002 0.00005 0.00003 0.00008 1.84799 R6 2.60115 -0.00001 -0.00007 -0.00001 -0.00008 2.60107 R7 2.55984 -0.00000 -0.00004 -0.00000 -0.00004 2.55979 R8 2.49885 -0.00003 0.00001 -0.00005 -0.00005 2.49881 R9 2.55991 0.00002 0.00000 0.00003 0.00003 2.55994 R10 2.49655 -0.00000 0.00003 -0.00001 0.00002 2.49657 R11 2.53371 0.00002 0.00000 0.00004 0.00004 2.53375 R12 2.74554 -0.00001 0.00001 -0.00004 -0.00003 2.74551 R13 2.45932 -0.00001 0.00000 -0.00001 -0.00001 2.45932 R14 2.60197 0.00001 -0.00003 0.00002 -0.00001 2.60196 R15 2.19162 -0.00001 -0.00001 -0.00000 -0.00001 2.19161 R16 2.04127 0.00000 0.00001 -0.00000 0.00001 2.04128 R17 2.04008 0.00000 0.00000 0.00000 0.00001 2.04009 R18 2.86810 0.00000 -0.00002 0.00000 -0.00002 2.86808 R19 2.05310 -0.00000 0.00000 0.00000 0.00000 2.05311 R20 2.06557 -0.00000 0.00002 -0.00000 0.00002 2.06558 R21 2.96604 -0.00001 0.00020 -0.00008 0.00012 2.96617 R22 2.77785 -0.00000 -0.00001 0.00000 -0.00001 2.77784 R23 2.79754 -0.00000 -0.00001 0.00001 -0.00000 2.79754 R24 2.77895 -0.00001 -0.00003 -0.00002 -0.00005 2.77890 R25 2.99241 0.00001 -0.00003 0.00004 0.00001 2.99242 R26 2.54411 0.00001 0.00000 0.00001 0.00002 2.54413 R27 2.04475 -0.00000 -0.00000 0.00000 -0.00000 2.04475 R28 2.73957 -0.00000 -0.00006 0.00001 -0.00005 2.73953 R29 2.55015 0.00000 0.00003 -0.00001 0.00002 2.55017 R30 2.05676 0.00000 0.00001 0.00001 0.00001 2.05678 R31 2.52312 0.00000 0.00005 -0.00001 0.00003 2.52315 R32 2.79139 0.00000 -0.00000 0.00000 0.00000 2.79139 R33 2.05065 -0.00000 0.00001 -0.00000 0.00001 2.05066 R34 2.58389 -0.00000 0.00001 -0.00001 0.00000 2.58389 R35 2.04104 0.00000 0.00001 0.00001 0.00001 2.04105 R36 2.78903 -0.00000 0.00000 -0.00001 -0.00001 2.78902 R37 2.64634 -0.00000 -0.00001 -0.00000 -0.00001 2.64633 R38 2.64530 0.00001 -0.00002 0.00002 0.00001 2.64530 R39 2.61825 -0.00001 0.00000 -0.00002 -0.00002 2.61823 R40 2.04918 0.00000 0.00001 0.00001 0.00002 2.04919 R41 2.64482 0.00001 -0.00001 0.00002 0.00001 2.64483 R42 2.04841 0.00000 0.00001 0.00001 0.00001 2.04842 R43 2.64368 0.00000 -0.00001 0.00001 -0.00001 2.64368 R44 2.71272 -0.00001 0.00002 -0.00002 -0.00000 2.71272 R45 2.61931 -0.00002 0.00001 -0.00002 -0.00001 2.61930 R46 2.04860 0.00000 0.00001 0.00001 0.00002 2.04862 R47 2.04724 -0.00000 0.00001 -0.00000 0.00000 2.04724 A1 1.55366 0.00001 -0.00001 0.00004 0.00002 1.55369 A2 1.86577 0.00000 0.00003 0.00000 0.00003 1.86580 A3 1.79384 0.00003 0.00001 0.00004 0.00006 1.79389 A4 1.79323 -0.00000 0.00002 -0.00005 -0.00003 1.79320 A5 1.90962 0.00000 -0.00002 0.00004 0.00002 1.90964 A6 2.09560 -0.00001 0.00002 -0.00007 -0.00005 2.09555 A7 2.27773 0.00001 -0.00000 0.00003 0.00002 2.27775 A8 1.94997 0.00001 -0.00000 0.00002 0.00002 1.94999 A9 2.00111 -0.00001 -0.00001 0.00001 -0.00000 2.00111 A10 2.15827 0.00001 -0.00000 0.00001 0.00001 2.15828 A11 2.12380 0.00000 0.00002 -0.00003 -0.00001 2.12379 A12 1.92694 -0.00002 0.00001 -0.00005 -0.00005 1.92689 A13 2.21212 0.00001 -0.00005 0.00002 -0.00003 2.21209 A14 2.14412 0.00001 0.00004 0.00003 0.00007 2.14419 A15 1.92608 -0.00002 0.00004 -0.00009 -0.00006 1.92602 A16 1.88850 0.00000 -0.00000 0.00000 -0.00000 1.88849 A17 1.90492 0.00001 -0.00003 0.00003 -0.00001 1.90492 A18 1.96011 0.00001 -0.00001 0.00004 0.00003 1.96013 A19 1.87683 0.00000 0.00003 -0.00000 0.00002 1.87685 A20 1.90686 -0.00000 -0.00001 0.00003 0.00002 1.90688 A21 1.97487 0.00000 0.00005 -0.00002 0.00002 1.97489 A22 2.00869 -0.00000 -0.00002 -0.00003 -0.00006 2.00863 A23 2.00634 0.00000 -0.00001 0.00006 0.00005 2.00639 A24 2.11610 -0.00000 -0.00002 -0.00002 -0.00003 2.11607 A25 2.10954 -0.00000 0.00002 0.00001 0.00002 2.10956 A26 2.02926 -0.00000 -0.00009 0.00002 -0.00007 2.02919 A27 2.16572 -0.00000 0.00002 -0.00001 0.00000 2.16572 A28 1.94789 0.00001 0.00003 0.00001 0.00005 1.94793 A29 2.07585 -0.00000 0.00007 -0.00004 0.00004 2.07589 A30 2.09383 -0.00000 -0.00003 -0.00000 -0.00003 2.09381 A31 2.09941 -0.00001 -0.00005 -0.00001 -0.00006 2.09935 A32 2.08171 0.00000 0.00004 0.00000 0.00005 2.08175 A33 2.10194 0.00000 0.00001 0.00001 0.00002 2.10196 A34 2.10942 0.00001 -0.00004 0.00004 0.00000 2.10942 A35 2.07604 -0.00001 -0.00004 -0.00001 -0.00005 2.07599 A36 2.08153 -0.00000 0.00007 -0.00002 0.00006 2.08158 A37 2.03154 0.00001 0.00006 0.00001 0.00007 2.03161 A38 2.06496 -0.00001 -0.00000 -0.00003 -0.00003 2.06493 A39 2.17063 0.00000 -0.00004 0.00003 -0.00002 2.17062 A40 2.13447 -0.00001 -0.00008 0.00001 -0.00007 2.13440 A41 2.06301 -0.00000 0.00001 -0.00001 -0.00001 2.06300 A42 2.11825 0.00000 -0.00004 0.00002 -0.00002 2.11823 A43 2.09600 0.00000 0.00005 -0.00002 0.00003 2.09603 A44 2.19266 0.00000 0.00001 0.00000 0.00001 2.19267 A45 2.02847 0.00000 -0.00001 0.00002 0.00000 2.02847 A46 2.13336 0.00000 0.00007 0.00001 0.00008 2.13344 A47 1.92956 0.00000 -0.00005 0.00004 -0.00001 1.92955 A48 1.94422 -0.00000 -0.00004 -0.00002 -0.00006 1.94416 A49 1.99228 -0.00001 0.00002 -0.00003 -0.00001 1.99227 A50 2.19581 0.00000 0.00002 0.00002 0.00003 2.19585 A51 2.09500 0.00001 -0.00003 0.00002 -0.00002 2.09498 A52 1.93213 -0.00001 0.00000 -0.00004 -0.00003 1.93209 A53 2.10278 0.00001 -0.00002 0.00005 0.00003 2.10281 A54 2.24822 0.00000 0.00002 -0.00002 0.00001 2.24822 A55 1.99669 0.00000 -0.00001 0.00002 0.00001 1.99669 A56 2.07765 0.00000 -0.00000 0.00000 -0.00000 2.07765 A57 2.20880 -0.00001 0.00001 -0.00002 -0.00000 2.20880 A58 2.11891 -0.00000 0.00001 -0.00001 0.00000 2.11891 A59 2.08757 0.00000 -0.00000 -0.00000 -0.00000 2.08757 A60 2.07670 0.00000 -0.00001 0.00001 0.00000 2.07670 A61 2.10775 -0.00000 0.00001 -0.00000 0.00000 2.10776 A62 2.10187 -0.00000 -0.00001 -0.00000 -0.00002 2.10185 A63 2.07350 0.00000 0.00001 0.00001 0.00002 2.07352 A64 2.08903 0.00000 0.00001 0.00000 0.00001 2.08904 A65 2.09974 0.00000 0.00001 0.00000 0.00001 2.09975 A66 2.09440 -0.00000 -0.00002 -0.00001 -0.00003 2.09438 A67 2.09605 -0.00000 -0.00002 -0.00001 -0.00003 2.09602 A68 2.09271 0.00000 0.00001 0.00000 0.00002 2.09273 A69 2.09442 0.00000 0.00001 0.00001 0.00002 2.09443 A70 2.08930 0.00000 0.00002 0.00001 0.00003 2.08933 A71 2.09419 -0.00000 -0.00002 -0.00001 -0.00003 2.09416 A72 2.09970 -0.00000 -0.00000 0.00000 -0.00000 2.09970 A73 2.10751 -0.00000 -0.00001 -0.00001 -0.00002 2.10749 A74 2.07889 0.00000 -0.00001 -0.00000 -0.00001 2.07889 A75 2.09678 0.00000 0.00001 0.00001 0.00003 2.09681 A76 3.14129 -0.00000 -0.00002 -0.00006 -0.00008 3.14121 A77 3.14188 -0.00002 0.00013 -0.00078 -0.00065 3.14123 D1 0.00773 -0.00000 0.00004 -0.00006 -0.00003 0.00771 D2 3.13434 -0.00000 0.00006 -0.00004 0.00003 3.13437 D3 -0.00872 0.00000 -0.00004 0.00007 0.00003 -0.00869 D4 3.12191 0.00000 0.00000 0.00004 0.00004 3.12195 D5 -0.84986 0.00000 0.00028 0.00014 0.00042 -0.84944 D6 1.68776 -0.00000 0.00029 0.00003 0.00031 1.68807 D7 2.91077 0.00000 0.00021 0.00008 0.00028 2.91106 D8 -0.00815 0.00000 -0.00002 -0.00004 -0.00006 -0.00821 D9 3.13409 0.00000 -0.00001 0.00004 0.00003 3.13413 D10 0.00734 -0.00000 0.00008 -0.00007 0.00002 0.00736 D11 -3.13047 0.00000 -0.00004 0.00008 0.00004 -3.13043 D12 -0.00055 -0.00000 0.00011 -0.00016 -0.00006 -0.00060 D13 3.12000 -0.00000 -0.00023 -0.00014 -0.00037 3.11963 D14 0.00551 0.00000 -0.00006 0.00013 0.00007 0.00558 D15 -3.13673 0.00000 -0.00007 0.00005 -0.00002 -3.13674 D16 -0.00454 0.00000 -0.00013 0.00015 0.00002 -0.00451 D17 3.13345 0.00000 -0.00001 0.00002 0.00000 3.13345 D18 -3.12218 0.00000 0.00026 0.00013 0.00038 -3.12180 D19 0.01580 0.00000 0.00037 -0.00001 0.00036 0.01617 D20 -0.84200 -0.00000 -0.00023 -0.00006 -0.00029 -0.84228 D21 -2.99297 0.00000 -0.00023 -0.00005 -0.00028 -2.99325 D22 1.21692 -0.00000 -0.00020 -0.00010 -0.00030 1.21662 D23 2.27350 -0.00000 -0.00064 -0.00004 -0.00068 2.27282 D24 0.12252 -0.00000 -0.00065 -0.00003 -0.00067 0.12185 D25 -1.95078 -0.00000 -0.00061 -0.00008 -0.00069 -1.95147 D26 -0.00443 0.00000 -0.00002 0.00004 0.00001 -0.00442 D27 -3.13199 0.00000 -0.00005 0.00001 -0.00004 -3.13202 D28 -0.00259 0.00000 -0.00001 0.00002 0.00001 -0.00258 D29 -3.13466 -0.00000 0.00001 -0.00004 -0.00003 -3.13470 D30 1.17083 0.00000 -0.00016 0.00007 -0.00009 1.17074 D31 -1.32529 0.00001 -0.00016 0.00020 0.00004 -1.32525 D32 -2.63049 0.00000 -0.00009 0.00016 0.00007 -2.63042 D33 -3.00363 -0.00000 -0.00015 0.00004 -0.00011 -3.00375 D34 0.78344 0.00000 -0.00015 0.00016 0.00001 0.78345 D35 -0.52176 -0.00000 -0.00008 0.00012 0.00004 -0.52172 D36 -0.90526 -0.00000 -0.00015 0.00009 -0.00006 -0.90532 D37 2.88181 0.00001 -0.00015 0.00022 0.00006 2.88187 D38 1.57661 0.00000 -0.00008 0.00018 0.00010 1.57670 D39 -0.03493 0.00001 -0.00016 0.00015 -0.00001 -0.03494 D40 -2.58444 0.00000 -0.00009 0.00011 0.00002 -2.58442 D41 2.44964 0.00000 -0.00013 0.00003 -0.00011 2.44954 D42 -0.09986 -0.00000 -0.00006 -0.00002 -0.00008 -0.09994 D43 0.07774 0.00000 0.00018 0.00004 0.00021 0.07795 D44 2.67092 0.00000 0.00006 0.00003 0.00009 2.67100 D45 -2.39311 0.00000 0.00008 -0.00002 0.00006 -2.39305 D46 0.20007 -0.00000 -0.00003 -0.00003 -0.00006 0.20000 D47 -2.89957 -0.00000 0.00017 -0.00010 0.00008 -2.89949 D48 0.25896 -0.00000 0.00011 -0.00004 0.00006 0.25903 D49 -0.27827 0.00000 0.00011 -0.00007 0.00005 -0.27823 D50 2.88026 0.00000 0.00005 -0.00001 0.00003 2.88029 D51 2.27681 0.00000 0.00022 -0.00010 0.00012 2.27693 D52 -0.84784 0.00000 0.00016 -0.00005 0.00011 -0.84773 D53 0.06496 0.00000 -0.00027 0.00023 -0.00005 0.06491 D54 3.09143 0.00000 -0.00013 0.00009 -0.00004 3.09139 D55 -2.50824 0.00000 -0.00017 0.00018 0.00001 -2.50823 D56 0.51823 0.00000 -0.00002 0.00004 0.00002 0.51825 D57 1.22667 0.00000 -0.00032 0.00023 -0.00009 1.22657 D58 -2.03005 0.00000 -0.00018 0.00009 -0.00008 -2.03014 D59 -0.22248 -0.00000 -0.00020 0.00007 -0.00013 -0.22261 D60 -2.56454 -0.00000 -0.00014 0.00005 -0.00010 -2.56464 D61 2.28311 0.00000 -0.00005 0.00003 -0.00002 2.28309 D62 -0.05895 0.00000 0.00000 0.00001 0.00001 -0.05894 D63 3.13264 -0.00000 -0.00001 -0.00003 -0.00004 3.13260 D64 -0.20338 0.00000 -0.00001 0.00005 0.00004 -0.20334 D65 -0.02609 -0.00000 0.00006 -0.00009 -0.00003 -0.02612 D66 2.92107 0.00000 0.00006 -0.00000 0.00005 2.92112 D67 -2.83577 0.00000 -0.00017 0.00008 -0.00009 -2.83586 D68 0.48888 -0.00000 -0.00022 0.00001 -0.00021 0.48868 D69 0.49652 -0.00000 -0.00017 -0.00001 -0.00018 0.49634 D70 -2.46202 -0.00000 -0.00021 -0.00008 -0.00029 -2.46231 D71 -0.26167 0.00000 0.00027 -0.00002 0.00025 -0.26142 D72 2.68453 0.00000 0.00032 0.00005 0.00037 2.68490 D73 2.76699 -0.00000 -0.00001 -0.00014 -0.00015 2.76684 D74 -0.25576 -0.00000 -0.00016 -0.00000 -0.00016 -0.25592 D75 -0.06986 -0.00000 -0.00034 -0.00023 -0.00057 -0.07043 D76 3.05594 -0.00000 -0.00031 -0.00020 -0.00051 3.05543 D77 1.26174 -0.00001 -0.00018 -0.00028 -0.00046 1.26129 D78 -1.89564 -0.00001 -0.00015 -0.00025 -0.00040 -1.89604 D79 -2.68519 -0.00000 -0.00023 -0.00023 -0.00047 -2.68566 D80 0.44060 -0.00000 -0.00021 -0.00021 -0.00041 0.44019 D81 0.00836 -0.00000 0.00004 -0.00006 -0.00003 0.00833 D82 3.13960 -0.00000 0.00002 -0.00000 0.00002 3.13961 D83 -3.12111 -0.00000 -0.00001 -0.00003 -0.00004 -3.12115 D84 0.01012 0.00000 -0.00003 0.00003 0.00001 0.01013 D85 -2.95254 -0.00000 -0.00001 -0.00004 -0.00004 -2.95258 D86 0.18955 0.00000 -0.00001 -0.00001 -0.00002 0.18953 D87 0.19985 -0.00000 0.00001 -0.00010 -0.00009 0.19976 D88 -2.94125 -0.00000 0.00001 -0.00008 -0.00006 -2.94132 D89 -3.13221 0.00000 -0.00000 0.00002 0.00002 -3.13219 D90 0.02199 0.00000 0.00001 0.00002 0.00002 0.02202 D91 0.00889 0.00000 -0.00000 0.00000 0.00000 0.00889 D92 -3.12009 -0.00000 0.00001 -0.00001 0.00000 -3.12009 D93 3.13417 -0.00000 -0.00000 -0.00002 -0.00002 3.13415 D94 -0.00642 -0.00000 -0.00001 -0.00002 -0.00003 -0.00645 D95 -0.00694 -0.00000 -0.00000 0.00000 -0.00000 -0.00694 D96 3.13565 -0.00000 -0.00001 -0.00000 -0.00001 3.13564 D97 -0.00478 -0.00000 0.00000 -0.00001 -0.00000 -0.00478 D98 -3.14008 -0.00000 0.00000 -0.00000 0.00000 -3.14007 D99 3.12440 -0.00000 -0.00000 -0.00000 -0.00000 3.12440 D100 -0.01089 0.00000 -0.00000 0.00000 -0.00000 -0.01089 D101 -0.00138 0.00000 -0.00001 0.00001 0.00001 -0.00137 D102 -3.13953 0.00000 -0.00000 0.00002 0.00001 -3.13952 D103 3.13393 0.00000 -0.00001 0.00001 0.00000 3.13394 D104 -0.00422 0.00000 -0.00000 0.00002 0.00001 -0.00421 D105 0.00330 -0.00000 0.00000 -0.00001 -0.00001 0.00329 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 3.14145 -0.00000 0.00000 -0.00002 -0.00002 3.14143 D108 -0.00186 -0.00000 0.00000 -0.00001 -0.00001 -0.00187 D109 0.00092 0.00000 0.00000 0.00000 0.00001 0.00092 D110 3.14150 0.00000 0.00001 0.00001 0.00001 3.14151 D111 -3.13895 -0.00000 0.00000 -0.00000 0.00000 -3.13895 D112 0.00163 0.00000 0.00001 0.00000 0.00001 0.00164 Item Value Threshold Converged? Maximum Force 0.000029 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.002850 0.000006 NO RMS Displacement 0.000514 0.000004 NO Predicted change in Energy=-3.130791D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.696480 5.256693 7.295129 2 9 0 -1.100792 8.023373 3.892318 3 9 0 3.913111 9.708134 3.997468 4 8 0 3.114763 5.640007 4.847713 5 1 0 3.294847 5.419672 3.912120 6 7 0 5.250080 7.454084 0.932225 7 7 0 4.383134 6.031215 2.447872 8 7 0 4.971802 7.081313 3.069054 9 7 0 2.056834 7.510076 8.469239 10 7 0 -0.506264 9.396876 15.390956 11 6 0 4.573875 6.304582 1.169489 12 6 0 5.477593 7.916369 2.150025 13 6 0 4.954569 7.172271 4.518963 14 6 0 3.552264 6.929830 5.046450 15 6 0 2.440846 8.033197 4.941262 16 6 0 1.079982 7.561670 4.598803 17 6 0 0.133843 8.439316 4.215306 18 6 0 0.374549 9.859064 4.382626 19 6 0 1.663050 10.258128 4.342142 20 6 0 2.679531 9.399457 4.452556 21 6 0 3.099401 7.552382 6.298710 22 6 0 2.319051 6.883071 7.359380 23 6 0 1.042532 5.476442 8.864952 24 6 0 1.332999 6.725633 9.339040 25 6 0 0.939230 7.282650 10.647824 26 6 0 0.403571 6.470601 11.655148 27 6 0 0.028047 7.009431 12.875095 28 6 0 0.190540 8.380051 13.107117 29 6 0 0.731297 9.200752 12.111548 30 6 0 1.101319 8.651081 10.894115 31 6 0 -0.194639 8.942677 14.370360 32 1 0 4.212396 5.650667 0.389392 33 1 0 5.989395 8.831111 2.408426 34 1 0 0.850517 6.507029 4.675441 35 1 0 -0.454115 10.489212 4.700179 36 1 0 3.739159 8.327764 6.707448 37 1 0 0.479454 4.686280 9.339456 38 1 0 0.286365 5.404278 11.496673 39 1 0 -0.384505 6.373716 13.650131 40 1 0 0.857755 10.261923 12.293650 41 1 0 1.520702 9.280205 10.118243 42 1 0 5.338789 8.148198 4.802386 43 1 0 5.601640 6.395516 4.934569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201766 0.000000 3 F 5.966854 5.290435 0.000000 4 O 2.854523 4.936002 4.232013 0.000000 5 H 3.745142 5.108943 4.333640 0.977912 0.000000 6 N 7.612039 7.029922 4.032858 4.814717 4.103844 7 N 5.595882 6.010704 4.017699 2.742453 1.924156 8 N 5.649485 6.200132 2.980430 2.947810 2.506789 9 N 2.566344 5.584110 5.317326 4.210916 5.164281 10 N 9.356047 11.595631 12.224538 11.763753 12.729112 11 C 6.848426 6.524560 4.474174 4.012480 3.152935 12 C 6.916848 6.806040 3.011821 4.247624 3.755376 13 C 4.689529 6.146906 2.790554 2.416774 2.488883 14 C 3.361529 4.917193 2.991579 1.376425 1.906186 15 C 3.715340 3.693722 2.421512 2.488026 2.935807 16 C 3.600439 2.338390 3.604931 2.809818 3.156789 17 C 4.696406 1.342257 3.992520 4.137868 4.382022 18 C 5.604640 2.405575 3.562660 5.052278 5.334577 19 C 5.808236 3.582638 2.341809 4.867249 5.124289 20 C 5.119482 4.061812 1.350595 3.805133 4.063173 21 C 2.869011 4.863556 3.256548 2.400584 3.206628 22 C 1.742650 5.001613 4.671666 2.913218 3.870054 23 C 1.714725 5.983961 7.059733 4.523174 5.441203 24 C 2.543123 6.105265 6.639630 4.952301 5.916574 25 C 3.989798 7.095578 7.678162 6.408783 7.374912 26 C 4.706904 8.058271 9.024331 7.374389 8.331771 27 C 6.082087 9.110030 10.059274 8.708731 9.671310 28 C 6.767749 9.311675 9.930108 9.180233 10.146356 29 C 6.299608 8.502853 8.730388 8.433452 9.386105 30 C 4.982849 7.366714 7.522451 7.048368 8.000114 31 C 8.198884 10.557253 11.182863 10.608514 11.574233 32 H 7.360316 6.791921 5.437906 4.591464 3.647584 33 H 7.421957 7.288699 2.757749 4.939309 4.599957 34 H 3.023534 2.592332 4.481763 2.430682 2.782041 35 H 6.223992 2.674171 4.491832 6.022744 6.354210 36 H 3.734888 5.607382 3.046255 3.327540 4.058112 37 H 2.446589 6.580629 8.096039 5.294356 6.157944 38 H 4.434318 8.161500 9.376275 7.229390 8.159452 39 H 6.779697 9.922164 11.079789 9.500829 10.453549 40 H 7.123272 8.912317 8.858246 9.049761 9.981827 41 H 4.918284 6.871244 6.585638 6.600799 7.521121 42 H 5.276456 6.504768 2.261382 3.352517 3.523511 43 H 4.703130 6.975586 3.834413 2.600557 2.705359 6 7 8 9 10 6 N 0.000000 7 N 2.252407 0.000000 8 N 2.186878 1.354660 0.000000 9 N 8.185751 6.622353 6.151656 0.000000 10 N 15.683266 14.239288 13.682117 7.618377 0.000000 11 C 1.354585 1.321126 2.090455 7.815053 15.414935 12 C 1.322311 2.200082 1.340804 7.197161 14.605502 13 C 3.609908 2.432687 1.452861 4.910770 12.368097 14 C 4.481547 2.872362 2.438879 3.780010 11.382741 15 C 4.929456 3.741311 3.288918 3.587164 10.942632 16 C 5.553835 4.228429 4.209173 3.992139 11.061407 17 C 6.158342 5.194155 5.154019 4.759971 11.234848 18 C 6.438943 5.870643 5.529566 5.004821 11.053180 19 C 5.688319 5.371584 4.760330 4.973911 11.292652 20 C 4.773356 4.273883 3.541521 4.482326 11.392888 21 C 5.782235 4.334844 3.762774 2.408304 9.953488 22 C 7.086981 5.395277 5.048097 1.301414 8.877378 23 C 9.194709 7.255777 7.183815 2.306743 7.768997 24 C 9.303156 7.567942 7.258107 1.376896 6.866157 25 C 10.630413 8.981413 8.587195 2.459064 5.390428 26 C 11.808342 10.040115 9.744881 3.736817 4.831890 27 C 13.042220 11.342428 10.982000 4.876289 3.509265 28 C 13.216821 11.692493 11.194190 5.074429 2.595263 29 C 12.183903 10.805948 10.209828 4.228694 3.510633 30 C 10.857452 9.432552 8.869971 2.845158 4.833437 31 C 14.575471 13.098791 12.564884 6.476474 1.159752 32 H 2.150294 2.100311 3.131140 8.566666 16.166223 33 H 2.149875 3.228165 2.129253 7.344632 14.527897 34 H 5.853608 4.203313 4.460411 4.105388 11.180982 35 H 7.479794 6.953100 6.611726 5.420879 10.746564 36 H 6.033191 4.881888 4.038682 2.569579 9.724708 37 H 10.054906 8.033772 8.076838 3.349512 7.731883 38 H 11.851064 9.952757 9.787264 4.090758 5.633342 39 H 13.952091 12.179421 11.880652 5.838929 3.490673 40 H 12.500338 11.281247 10.589374 4.861746 3.493159 41 H 10.080967 8.808180 8.150845 2.477904 5.650108 42 H 3.932913 3.307360 2.068178 4.962282 12.159016 43 H 4.154867 2.793051 2.084985 5.128526 12.476005 11 12 13 14 15 11 C 0.000000 12 C 2.091892 0.000000 13 C 3.480917 2.537538 0.000000 14 C 4.057764 3.615166 1.517722 0.000000 15 C 4.665210 4.126315 2.690415 1.569629 0.000000 16 C 5.054478 5.045919 3.894923 2.590712 1.480394 17 C 5.792061 5.752783 4.993697 3.828179 2.452388 18 C 6.371257 5.899120 5.311687 4.372522 2.813440 19 C 5.845439 4.983969 4.515294 3.891369 2.431919 20 C 4.893395 3.915398 3.184425 2.685783 1.470533 21 C 5.480874 4.795818 2.598776 1.469970 1.583523 22 C 6.613141 6.179115 3.885558 2.621573 2.680470 23 C 8.507428 8.409117 6.088307 4.795002 4.887497 24 C 8.798984 8.383164 6.045527 4.836648 4.719906 25 C 10.198337 9.654580 7.327896 6.190946 5.948363 26 C 11.285744 10.871214 8.492883 7.334851 7.188078 27 C 12.577066 12.064295 9.701654 8.585693 8.355562 28 C 12.885192 12.174802 9.895004 8.853174 8.477346 29 C 11.953320 11.108955 8.921777 7.939178 7.463159 30 C 10.589289 9.805645 7.594536 6.570009 6.132910 31 C 14.281501 13.511628 11.256052 10.248226 9.832641 32 H 1.080196 3.135914 4.463122 4.874446 5.434552 33 H 3.149922 1.079567 2.876974 4.063699 4.432169 34 H 5.118210 5.456536 4.160562 2.759682 2.220134 35 H 7.433544 6.950393 6.347346 5.370305 3.804068 36 H 5.954746 4.895048 2.757146 2.179006 2.211741 37 H 9.280708 9.332887 7.031640 5.736338 5.864557 38 H 11.218022 10.982680 8.579415 7.389099 7.384201 39 H 13.429695 12.999861 10.607621 9.477908 9.304885 40 H 12.378087 11.390244 9.315342 8.419331 7.844171 41 H 9.912436 9.000529 6.898316 5.947654 5.403964 42 H 4.145111 2.666088 1.086457 2.176158 2.903547 43 H 3.903895 3.175227 1.093059 2.120837 3.559868 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.412962 1.449696 0.000000 19 C 2.770691 2.379630 1.349491 0.000000 20 C 2.440780 2.731060 2.351398 1.335194 0.000000 21 C 2.639663 3.731187 4.051787 3.634876 2.645044 22 C 3.101060 4.133066 4.636667 4.574393 3.861576 23 C 4.748642 5.587803 6.304350 6.611004 6.126912 24 C 4.820044 5.534197 5.941638 6.128332 5.730638 25 C 6.057088 6.585120 6.797755 7.009922 6.774279 26 C 7.172166 7.700639 8.023222 8.331369 8.101575 27 C 8.361133 8.777683 8.964514 9.275698 9.147773 28 C 8.593734 8.892190 8.850881 9.084066 9.062874 29 C 7.697370 7.955336 7.765107 7.896194 7.905394 30 C 6.388914 6.751840 6.662350 6.769527 6.674167 31 C 9.950636 10.172826 10.045824 10.283316 10.335973 32 H 5.584183 6.248902 6.955975 6.584231 5.736933 33 H 5.523728 6.140506 6.039921 4.949030 3.931499 34 H 1.082033 2.111653 3.398297 3.852537 3.429447 35 H 3.306695 2.186977 1.088399 2.159625 3.326954 36 H 3.479153 4.384235 4.366953 3.692046 2.712171 37 H 5.576943 6.360946 7.165114 7.577568 7.136957 38 H 7.270817 7.890059 8.394198 8.754567 8.444423 39 H 9.245674 9.672192 9.930280 10.291734 10.155727 40 H 8.157905 8.312977 7.936000 7.992184 8.096016 41 H 5.797569 6.121694 5.877588 5.860029 5.784212 42 H 4.303824 5.246034 5.267536 4.263178 2.959676 43 H 4.681671 5.881434 6.294703 5.548264 4.218378 21 22 23 24 25 21 C 0.000000 22 C 1.477140 0.000000 23 C 3.889194 2.423809 0.000000 24 C 3.612104 2.217237 1.367337 0.000000 25 C 4.863526 3.588514 2.540018 1.475885 0.000000 26 C 6.093371 4.721527 3.030151 2.508631 1.400377 27 C 7.278520 5.973925 4.411404 3.779831 2.421909 28 C 7.449894 6.309358 5.210836 4.270915 2.795166 29 C 6.489539 5.520480 4.950529 3.764978 2.421743 30 C 5.130031 4.135587 3.768195 2.485816 1.399834 31 C 8.828089 7.727513 6.622303 5.706412 4.230676 32 H 6.306768 7.326958 9.050608 9.462700 10.890932 33 H 5.012138 6.463608 8.798408 8.610951 9.787215 34 H 2.963991 3.082455 4.318679 4.693585 6.023190 35 H 4.879318 5.269350 6.686789 6.235170 6.899125 36 H 1.085162 2.128112 4.478466 3.909183 4.945546 37 H 4.932017 3.482917 1.080077 2.210769 2.943528 38 H 6.288588 4.841057 2.739152 2.738029 2.162189 39 H 8.220111 6.866018 5.073409 4.653941 3.404744 40 H 6.950244 6.156220 5.889902 4.632594 3.404622 41 H 4.479564 3.740980 4.033361 2.677355 2.146810 42 H 2.758414 4.154225 6.488494 6.217016 7.367119 43 H 3.075780 4.110086 6.089176 6.142446 7.427405 26 27 28 29 30 26 C 0.000000 27 C 1.385507 0.000000 28 C 2.408236 1.399585 0.000000 29 C 2.787370 2.424759 1.398973 0.000000 30 C 2.412574 2.787689 2.408393 1.386073 0.000000 31 C 3.720403 2.454149 1.435511 2.454831 3.721400 32 H 11.920432 13.238120 13.614896 12.733032 11.359159 33 H 11.057816 12.182256 12.177527 11.042409 9.794520 34 H 6.994097 8.256101 8.662387 7.909870 6.582687 35 H 8.078147 8.897787 8.691418 7.615361 6.645521 36 H 6.249395 7.317803 7.317869 6.246090 4.958923 37 H 2.924378 4.254591 5.284192 5.303619 4.303873 38 H 1.084387 2.131499 3.384958 3.871595 3.401316 39 H 2.147186 1.083979 2.156599 3.406520 3.871651 40 H 3.871446 3.406641 2.156002 1.084084 2.147751 41 H 3.391745 3.871004 3.393078 2.145399 1.083355 42 H 8.609939 9.729821 9.773781 8.704063 7.437621 43 H 8.496572 9.720791 10.000446 9.115844 7.801067 31 32 33 34 35 31 C 0.000000 32 H 15.024206 0.000000 33 H 13.466350 4.165267 0.000000 34 H 10.050681 5.514146 6.078551 0.000000 35 H 9.796505 7.985658 7.037063 4.190520 0.000000 36 H 8.635572 6.878127 4.878372 3.973460 5.126845 37 H 6.624297 9.745181 9.776413 5.020543 7.487887 38 H 4.583634 11.783299 11.263391 6.932788 8.520399 39 H 2.674759 14.053522 13.154517 9.060249 9.851080 40 H 2.675943 13.199571 11.229364 8.493315 7.709310 41 H 4.597480 10.727036 8.922565 6.145222 5.892115 42 H 11.081343 5.194318 2.573072 4.780600 6.248882 43 H 11.363055 4.810762 3.530422 4.759491 7.313375 36 37 38 39 40 36 H 0.000000 37 H 5.550995 0.000000 38 H 6.588265 2.281752 0.000000 39 H 8.308053 4.709117 2.455047 0.000000 40 H 6.576406 6.321247 4.955640 4.301325 0.000000 41 H 4.178782 4.774396 4.294935 4.954970 2.477028 42 H 2.494057 7.495534 8.824374 10.685854 8.981456 43 H 3.216445 6.968594 8.502700 10.573335 9.571292 41 42 43 41 H 0.000000 42 H 6.642105 0.000000 43 H 7.200414 1.777205 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248990 0.0642572 0.0618853 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.9103418074 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8762243804 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000385 0.000206 -0.000164 Rot= 1.000000 -0.000004 -0.000000 0.000012 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.11D-15 for 934. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 2704 2503. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2522. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 1955 1831. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005524 A.U. after 7 cycles NFock= 7 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 -0.000001975 0.000000090 0.000002957 2 9 0.000016487 0.000006435 0.000002542 3 9 0.000015822 0.000008259 -0.000005280 4 8 -0.000001597 -0.000008332 -0.000004775 5 1 0.000000254 0.000003253 0.000009914 6 7 -0.000005676 0.000006271 0.000014009 7 7 0.000000464 0.000007038 -0.000019480 8 7 0.000005922 0.000019015 0.000021468 9 7 0.000005702 0.000004489 -0.000003959 10 7 0.000009913 0.000000295 0.000011456 11 6 0.000001073 -0.000021612 -0.000012079 12 6 0.000004015 0.000007474 -0.000017697 13 6 0.000019586 0.000000920 -0.000002995 14 6 -0.000016125 0.000014188 0.000014217 15 6 0.000005269 -0.000009709 -0.000023800 16 6 0.000010225 0.000005635 0.000004086 17 6 -0.000030174 -0.000016105 -0.000007399 18 6 0.000002011 0.000005413 0.000007252 19 6 0.000009387 0.000001739 -0.000005773 20 6 -0.000032953 -0.000012136 0.000013498 21 6 0.000008182 0.000001632 0.000003139 22 6 0.000005640 0.000009221 -0.000003564 23 6 -0.000002701 -0.000009898 0.000000240 24 6 -0.000002651 -0.000007036 0.000003159 25 6 -0.000000272 -0.000008695 -0.000001983 26 6 -0.000003823 -0.000007603 0.000004214 27 6 -0.000000874 -0.000012926 0.000001848 28 6 0.000009461 0.000003646 0.000010640 29 6 0.000005348 0.000005024 -0.000009810 30 6 -0.000001324 0.000015886 0.000006694 31 6 -0.000023036 -0.000006279 -0.000024970 32 1 0.000000421 0.000000663 0.000003189 33 1 -0.000001257 -0.000002615 0.000004706 34 1 0.000002407 0.000000275 0.000001856 35 1 -0.000004261 -0.000005706 -0.000000933 36 1 -0.000004461 -0.000002393 0.000000160 37 1 0.000002935 0.000003200 0.000001424 38 1 0.000000876 0.000003268 0.000001426 39 1 0.000002059 -0.000001315 -0.000002898 40 1 -0.000001287 -0.000002067 -0.000001124 41 1 -0.000003242 -0.000001355 0.000003130 42 1 0.000001442 -0.000003284 0.000001480 43 1 -0.000007212 0.000005740 -0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032953 RMS 0.000009388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025245 RMS 0.000004749 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= -1.92D-08 DEPred=-3.13D-08 R= 6.12D-01 Trust test= 6.12D-01 RLast= 2.24D-03 DXMaxT set to 1.85D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00144 0.00313 0.00940 0.01089 0.01119 Eigenvalues --- 0.01265 0.01451 0.01516 0.01677 0.01788 Eigenvalues --- 0.01824 0.01865 0.01930 0.02071 0.02097 Eigenvalues --- 0.02099 0.02151 0.02158 0.02186 0.02187 Eigenvalues --- 0.02195 0.02214 0.02216 0.02217 0.02330 Eigenvalues --- 0.02380 0.02422 0.02469 0.02494 0.02526 Eigenvalues --- 0.02667 0.02899 0.02998 0.03743 0.04381 Eigenvalues --- 0.04636 0.05073 0.05272 0.05772 0.06541 Eigenvalues --- 0.07263 0.08821 0.09205 0.10506 0.12108 Eigenvalues --- 0.12932 0.15521 0.15851 0.15972 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16050 0.16299 Eigenvalues --- 0.17047 0.17418 0.17926 0.20341 0.20925 Eigenvalues --- 0.21981 0.22685 0.22849 0.23268 0.23602 Eigenvalues --- 0.23836 0.24143 0.24453 0.24610 0.24886 Eigenvalues --- 0.24987 0.25004 0.25685 0.25818 0.26919 Eigenvalues --- 0.28416 0.30252 0.30542 0.31463 0.32498 Eigenvalues --- 0.32957 0.33351 0.34468 0.34773 0.34979 Eigenvalues --- 0.35045 0.35141 0.35273 0.35324 0.35391 Eigenvalues --- 0.35407 0.35434 0.35586 0.35679 0.35768 Eigenvalues --- 0.35957 0.35978 0.36973 0.39346 0.40527 Eigenvalues --- 0.41958 0.42540 0.44033 0.45796 0.46460 Eigenvalues --- 0.46874 0.47508 0.47976 0.48850 0.49647 Eigenvalues --- 0.50561 0.50830 0.51397 0.52416 0.54324 Eigenvalues --- 0.54484 0.56387 0.57284 0.58135 0.60335 Eigenvalues --- 0.64189 0.66304 1.28896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-3.40622682D-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: 1.10755 0.04220 -0.14975 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00032089 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29313 0.00001 -0.00001 0.00002 0.00000 3.29313 R2 3.24036 -0.00000 0.00001 -0.00000 0.00001 3.24037 R3 2.53650 -0.00002 0.00001 -0.00004 -0.00004 2.53646 R4 2.55225 0.00002 -0.00000 0.00004 0.00004 2.55229 R5 1.84799 -0.00001 0.00002 -0.00001 0.00001 1.84800 R6 2.60107 0.00001 -0.00002 0.00002 -0.00000 2.60106 R7 2.55979 0.00000 -0.00001 0.00000 -0.00001 2.55979 R8 2.49881 0.00000 -0.00001 -0.00002 -0.00002 2.49878 R9 2.55994 0.00002 0.00000 0.00003 0.00003 2.55997 R10 2.49657 -0.00001 0.00001 -0.00001 -0.00000 2.49656 R11 2.53375 0.00000 0.00001 0.00002 0.00003 2.53378 R12 2.74551 0.00001 -0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 0.00000 -0.00000 -0.00000 -0.00000 2.45931 R14 2.60196 0.00001 -0.00001 0.00002 0.00001 2.60197 R15 2.19161 0.00001 -0.00000 0.00000 0.00000 2.19161 R16 2.04128 -0.00000 0.00000 -0.00000 -0.00000 2.04127 R17 2.04009 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86808 0.00002 -0.00000 0.00004 0.00003 2.86811 R19 2.05311 -0.00000 0.00000 -0.00000 -0.00000 2.05310 R20 2.06558 -0.00001 0.00001 -0.00001 -0.00001 2.06557 R21 2.96617 -0.00000 0.00005 -0.00008 -0.00004 2.96613 R22 2.77784 -0.00001 -0.00000 -0.00000 -0.00001 2.77784 R23 2.79754 -0.00001 -0.00000 0.00000 0.00000 2.79754 R24 2.77890 -0.00001 -0.00001 -0.00001 -0.00002 2.77888 R25 2.99242 0.00000 -0.00000 0.00003 0.00003 2.99245 R26 2.54413 0.00000 0.00000 0.00001 0.00001 2.54414 R27 2.04475 -0.00000 -0.00000 -0.00000 -0.00000 2.04474 R28 2.73953 0.00000 -0.00002 0.00003 0.00001 2.73954 R29 2.55017 0.00000 0.00001 -0.00001 -0.00001 2.55016 R30 2.05678 -0.00000 0.00000 -0.00000 0.00000 2.05678 R31 2.52315 -0.00000 0.00001 -0.00003 -0.00002 2.52314 R32 2.79139 -0.00000 0.00000 0.00000 0.00000 2.79139 R33 2.05066 -0.00000 0.00000 -0.00001 -0.00001 2.05065 R34 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R35 2.04105 -0.00000 0.00000 -0.00001 -0.00000 2.04105 R36 2.78902 -0.00000 -0.00000 -0.00000 -0.00000 2.78901 R37 2.64633 0.00000 -0.00000 0.00000 0.00000 2.64633 R38 2.64530 0.00001 -0.00000 0.00002 0.00002 2.64532 R39 2.61823 -0.00001 -0.00000 -0.00001 -0.00001 2.61821 R40 2.04919 -0.00000 0.00000 -0.00001 -0.00000 2.04919 R41 2.64483 0.00001 0.00000 0.00001 0.00001 2.64485 R42 2.04842 -0.00000 0.00000 -0.00000 0.00000 2.04842 R43 2.64368 0.00001 -0.00000 0.00001 0.00001 2.64368 R44 2.71272 -0.00001 0.00000 -0.00002 -0.00002 2.71270 R45 2.61930 -0.00001 0.00000 -0.00002 -0.00002 2.61928 R46 2.04862 -0.00000 0.00000 -0.00000 0.00000 2.04862 R47 2.04724 -0.00000 0.00000 -0.00001 -0.00001 2.04724 A1 1.55369 0.00001 0.00000 0.00001 0.00002 1.55370 A2 1.86580 -0.00000 0.00000 -0.00001 -0.00001 1.86579 A3 1.79389 0.00001 0.00001 0.00004 0.00005 1.79394 A4 1.79320 0.00001 -0.00000 0.00004 0.00003 1.79324 A5 1.90964 -0.00001 -0.00000 -0.00003 -0.00003 1.90961 A6 2.09555 0.00000 -0.00000 -0.00001 -0.00002 2.09553 A7 2.27775 0.00001 0.00000 0.00005 0.00005 2.27780 A8 1.94999 -0.00000 0.00000 0.00000 0.00000 1.94999 A9 2.00111 -0.00001 -0.00000 -0.00004 -0.00004 2.00107 A10 2.15828 0.00001 0.00000 0.00004 0.00004 2.15832 A11 2.12379 0.00000 0.00000 0.00000 0.00001 2.12380 A12 1.92689 -0.00000 -0.00001 -0.00000 -0.00001 1.92688 A13 2.21209 0.00001 -0.00001 0.00003 0.00002 2.21211 A14 2.14419 -0.00001 0.00002 -0.00003 -0.00001 2.14419 A15 1.92602 0.00001 0.00000 0.00000 0.00000 1.92603 A16 1.88849 -0.00000 -0.00000 0.00001 0.00001 1.88851 A17 1.90492 0.00000 -0.00001 0.00001 0.00000 1.90492 A18 1.96013 0.00000 0.00000 0.00001 0.00001 1.96015 A19 1.87685 -0.00001 0.00001 -0.00004 -0.00003 1.87682 A20 1.90688 0.00000 0.00000 0.00000 0.00000 1.90688 A21 1.97489 0.00000 0.00001 -0.00001 -0.00000 1.97489 A22 2.00863 -0.00000 -0.00001 0.00000 -0.00001 2.00862 A23 2.00639 -0.00000 0.00000 -0.00001 -0.00001 2.00638 A24 2.11607 0.00000 -0.00000 -0.00000 -0.00000 2.11606 A25 2.10956 -0.00000 0.00000 0.00000 0.00001 2.10957 A26 2.02919 -0.00000 -0.00002 0.00004 0.00001 2.02921 A27 2.16572 0.00001 0.00001 0.00001 0.00002 2.16574 A28 1.94793 -0.00000 0.00001 -0.00001 0.00000 1.94793 A29 2.07589 -0.00000 0.00001 -0.00003 -0.00001 2.07588 A30 2.09381 0.00000 -0.00001 -0.00002 -0.00003 2.09378 A31 2.09935 0.00000 -0.00002 0.00001 -0.00001 2.09935 A32 2.08175 -0.00000 0.00001 -0.00002 -0.00000 2.08175 A33 2.10196 -0.00000 0.00000 0.00000 0.00001 2.10196 A34 2.10942 0.00001 -0.00000 0.00004 0.00003 2.10945 A35 2.07599 -0.00000 -0.00001 -0.00000 -0.00001 2.07598 A36 2.08158 -0.00001 0.00002 -0.00003 -0.00001 2.08157 A37 2.03161 0.00000 0.00002 -0.00002 0.00000 2.03161 A38 2.06493 -0.00000 -0.00001 -0.00002 -0.00003 2.06490 A39 2.17062 0.00000 -0.00001 0.00004 0.00003 2.17065 A40 2.13440 -0.00000 -0.00002 0.00002 0.00000 2.13440 A41 2.06300 0.00000 0.00000 -0.00000 -0.00000 2.06300 A42 2.11823 -0.00001 -0.00001 0.00002 0.00000 2.11823 A43 2.09603 0.00001 0.00001 -0.00001 -0.00000 2.09603 A44 2.19267 -0.00000 0.00000 -0.00001 -0.00001 2.19266 A45 2.02847 0.00000 -0.00000 0.00002 0.00002 2.02849 A46 2.13344 -0.00000 0.00002 0.00001 0.00002 2.13346 A47 1.92955 0.00000 -0.00001 0.00003 0.00003 1.92958 A48 1.94416 -0.00000 -0.00001 -0.00001 -0.00002 1.94414 A49 1.99227 -0.00000 0.00000 -0.00001 -0.00001 1.99226 A50 2.19585 -0.00000 0.00001 -0.00001 -0.00000 2.19585 A51 2.09498 0.00001 -0.00001 0.00002 0.00001 2.09499 A52 1.93209 -0.00000 -0.00001 -0.00001 -0.00002 1.93208 A53 2.10281 0.00001 0.00000 0.00003 0.00003 2.10284 A54 2.24822 -0.00000 0.00000 -0.00002 -0.00002 2.24821 A55 1.99669 0.00000 -0.00000 0.00001 0.00001 1.99670 A56 2.07765 0.00000 -0.00000 0.00000 0.00000 2.07765 A57 2.20880 -0.00001 0.00000 -0.00001 -0.00001 2.20879 A58 2.11891 -0.00000 0.00000 -0.00001 -0.00001 2.11891 A59 2.08757 0.00000 -0.00000 0.00000 0.00000 2.08757 A60 2.07670 0.00000 -0.00000 0.00001 0.00001 2.07671 A61 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10775 A62 2.10185 0.00000 -0.00001 0.00000 -0.00000 2.10184 A63 2.07352 -0.00000 0.00000 0.00000 0.00000 2.07352 A64 2.08904 -0.00000 0.00000 -0.00000 -0.00000 2.08904 A65 2.09975 -0.00000 0.00000 -0.00000 0.00000 2.09975 A66 2.09438 0.00000 -0.00001 0.00000 -0.00000 2.09437 A67 2.09602 0.00001 -0.00001 0.00001 -0.00000 2.09602 A68 2.09273 -0.00000 0.00000 -0.00001 -0.00000 2.09272 A69 2.09443 -0.00000 0.00000 0.00000 0.00000 2.09444 A70 2.08933 -0.00000 0.00001 -0.00000 0.00001 2.08933 A71 2.09416 0.00000 -0.00001 -0.00000 -0.00001 2.09415 A72 2.09970 0.00000 -0.00000 0.00000 0.00000 2.09970 A73 2.10749 -0.00000 -0.00000 -0.00000 -0.00001 2.10748 A74 2.07889 0.00000 -0.00000 -0.00000 -0.00000 2.07888 A75 2.09681 -0.00000 0.00001 0.00000 0.00001 2.09682 A76 3.14121 0.00000 -0.00001 0.00001 -0.00000 3.14121 A77 3.14123 0.00003 -0.00003 0.00061 0.00058 3.14181 D1 0.00771 0.00000 0.00001 -0.00004 -0.00003 0.00768 D2 3.13437 0.00000 0.00002 -0.00002 0.00000 3.13437 D3 -0.00869 -0.00000 -0.00001 0.00003 0.00002 -0.00868 D4 3.12195 0.00000 0.00000 0.00001 0.00001 3.12196 D5 -0.84944 -0.00000 0.00009 -0.00001 0.00008 -0.84936 D6 1.68807 0.00000 0.00008 -0.00002 0.00006 1.68813 D7 2.91106 0.00000 0.00007 0.00001 0.00008 2.91114 D8 -0.00821 0.00000 -0.00002 0.00016 0.00013 -0.00808 D9 3.13413 -0.00000 0.00000 0.00000 0.00001 3.13413 D10 0.00736 -0.00000 0.00003 -0.00014 -0.00011 0.00725 D11 -3.13043 -0.00000 0.00000 -0.00007 -0.00006 -3.13050 D12 -0.00060 0.00000 0.00002 0.00001 0.00002 -0.00058 D13 3.11963 0.00000 -0.00008 0.00010 0.00002 3.11965 D14 0.00558 -0.00000 0.00000 -0.00010 -0.00010 0.00548 D15 -3.13674 0.00000 -0.00002 0.00004 0.00003 -3.13672 D16 -0.00451 0.00000 -0.00003 0.00009 0.00006 -0.00446 D17 3.13345 0.00000 -0.00000 0.00002 0.00001 3.13347 D18 -3.12180 -0.00000 0.00008 -0.00001 0.00007 -3.12173 D19 0.01617 -0.00000 0.00010 -0.00008 0.00002 0.01619 D20 -0.84228 0.00000 -0.00007 -0.00010 -0.00017 -0.84245 D21 -2.99325 -0.00000 -0.00007 -0.00012 -0.00019 -2.99344 D22 1.21662 -0.00000 -0.00006 -0.00014 -0.00020 1.21641 D23 2.27282 0.00000 -0.00018 0.00001 -0.00018 2.27264 D24 0.12185 -0.00000 -0.00018 -0.00002 -0.00020 0.12165 D25 -1.95147 -0.00000 -0.00018 -0.00003 -0.00021 -1.95168 D26 -0.00442 0.00000 -0.00001 0.00003 0.00002 -0.00439 D27 -3.13202 0.00000 -0.00002 0.00002 -0.00000 -3.13202 D28 -0.00258 -0.00000 0.00000 -0.00001 -0.00001 -0.00259 D29 -3.13470 -0.00000 -0.00000 -0.00003 -0.00003 -3.13472 D30 1.17074 0.00000 -0.00003 0.00003 0.00000 1.17074 D31 -1.32525 0.00000 -0.00002 0.00004 0.00003 -1.32522 D32 -2.63042 -0.00000 -0.00000 -0.00000 -0.00000 -2.63042 D33 -3.00375 0.00000 -0.00003 0.00005 0.00003 -3.00372 D34 0.78345 0.00000 -0.00002 0.00007 0.00005 0.78350 D35 -0.52172 -0.00000 -0.00000 0.00003 0.00002 -0.52170 D36 -0.90532 0.00000 -0.00002 0.00004 0.00002 -0.90531 D37 2.88187 0.00000 -0.00001 0.00005 0.00004 2.88191 D38 1.57670 -0.00000 0.00000 0.00001 0.00001 1.57671 D39 -0.03494 -0.00000 -0.00003 0.00005 0.00003 -0.03491 D40 -2.58442 -0.00000 -0.00002 -0.00003 -0.00005 -2.58447 D41 2.44954 0.00000 -0.00003 0.00003 0.00000 2.44954 D42 -0.09994 -0.00000 -0.00003 -0.00005 -0.00007 -0.10002 D43 0.07795 -0.00000 0.00005 -0.00003 0.00002 0.07798 D44 2.67100 -0.00000 0.00002 -0.00003 -0.00002 2.67099 D45 -2.39305 0.00000 0.00003 0.00000 0.00003 -2.39302 D46 0.20000 0.00000 -0.00001 -0.00000 -0.00001 0.19999 D47 -2.89949 -0.00000 0.00003 -0.00012 -0.00010 -2.89959 D48 0.25903 -0.00000 0.00002 -0.00009 -0.00007 0.25896 D49 -0.27823 0.00000 0.00002 -0.00005 -0.00002 -0.27825 D50 2.88029 0.00000 0.00001 -0.00001 0.00000 2.88029 D51 2.27693 0.00000 0.00004 -0.00014 -0.00010 2.27683 D52 -0.84773 0.00000 0.00003 -0.00010 -0.00007 -0.84781 D53 0.06491 0.00000 -0.00004 0.00015 0.00011 0.06502 D54 3.09139 0.00000 -0.00002 0.00013 0.00011 3.09150 D55 -2.50823 -0.00000 -0.00003 0.00006 0.00003 -2.50819 D56 0.51825 -0.00000 -0.00000 0.00004 0.00004 0.51829 D57 1.22657 0.00000 -0.00005 0.00015 0.00010 1.22667 D58 -2.03014 0.00000 -0.00003 0.00013 0.00010 -2.03003 D59 -0.22261 0.00000 -0.00005 0.00011 0.00006 -0.22255 D60 -2.56464 -0.00000 -0.00004 0.00007 0.00003 -2.56461 D61 2.28309 -0.00000 -0.00002 0.00001 -0.00001 2.28308 D62 -0.05894 -0.00000 -0.00001 -0.00003 -0.00004 -0.05897 D63 3.13260 -0.00000 -0.00001 -0.00001 -0.00002 3.13258 D64 -0.20334 -0.00000 0.00000 -0.00000 0.00000 -0.20334 D65 -0.02612 -0.00000 0.00000 -0.00005 -0.00004 -0.02616 D66 2.92112 -0.00000 0.00002 -0.00004 -0.00002 2.92110 D67 -2.83586 0.00000 -0.00004 0.00008 0.00004 -2.83582 D68 0.48868 -0.00000 -0.00006 0.00005 -0.00001 0.48867 D69 0.49634 0.00000 -0.00005 0.00006 0.00001 0.49635 D70 -2.46231 -0.00000 -0.00008 0.00004 -0.00003 -2.46234 D71 -0.26142 -0.00000 0.00008 -0.00008 -0.00000 -0.26142 D72 2.68490 -0.00000 0.00011 -0.00007 0.00004 2.68494 D73 2.76684 0.00000 -0.00002 0.00000 -0.00002 2.76682 D74 -0.25592 0.00000 -0.00005 0.00003 -0.00002 -0.25595 D75 -0.07043 0.00000 -0.00013 -0.00020 -0.00032 -0.07075 D76 3.05543 -0.00000 -0.00012 -0.00018 -0.00029 3.05513 D77 1.26129 -0.00000 -0.00009 -0.00025 -0.00034 1.26095 D78 -1.89604 -0.00000 -0.00008 -0.00023 -0.00031 -1.89636 D79 -2.68566 -0.00000 -0.00010 -0.00020 -0.00029 -2.68596 D80 0.44019 -0.00000 -0.00009 -0.00018 -0.00027 0.43993 D81 0.00833 0.00000 0.00001 -0.00002 -0.00001 0.00832 D82 3.13961 0.00000 0.00001 -0.00000 0.00001 3.13962 D83 -3.12115 0.00000 -0.00001 0.00000 -0.00001 -3.12115 D84 0.01013 0.00000 -0.00000 0.00002 0.00001 0.01015 D85 -2.95258 -0.00000 -0.00001 -0.00005 -0.00005 -2.95263 D86 0.18953 -0.00000 -0.00000 -0.00004 -0.00005 0.18948 D87 0.19976 -0.00000 -0.00001 -0.00007 -0.00008 0.19968 D88 -2.94132 -0.00000 -0.00001 -0.00006 -0.00007 -2.94139 D89 -3.13219 -0.00000 0.00000 0.00000 0.00001 -3.13218 D90 0.02202 -0.00000 0.00001 -0.00000 0.00000 0.02202 D91 0.00889 -0.00000 -0.00000 -0.00000 -0.00000 0.00889 D92 -3.12009 -0.00000 0.00000 -0.00001 -0.00000 -3.12009 D93 3.13415 0.00000 -0.00000 0.00000 -0.00000 3.13414 D94 -0.00645 0.00000 -0.00001 0.00000 -0.00001 -0.00646 D95 -0.00694 0.00000 -0.00000 0.00000 0.00000 -0.00694 D96 3.13564 0.00000 -0.00000 0.00001 0.00000 3.13565 D97 -0.00478 0.00000 0.00000 0.00001 0.00001 -0.00478 D98 -3.14007 -0.00000 0.00000 -0.00001 -0.00001 -3.14008 D99 3.12440 0.00000 -0.00000 0.00001 0.00001 3.12441 D100 -0.01089 -0.00000 -0.00000 -0.00000 -0.00000 -0.01090 D101 -0.00137 -0.00000 -0.00000 -0.00001 -0.00001 -0.00139 D102 -3.13952 -0.00000 -0.00000 -0.00003 -0.00003 -3.13955 D103 3.13394 -0.00000 -0.00000 -0.00000 -0.00000 3.13394 D104 -0.00421 -0.00000 -0.00000 -0.00002 -0.00002 -0.00423 D105 0.00329 0.00000 0.00000 0.00002 0.00002 0.00331 D106 -3.14001 0.00000 -0.00000 0.00000 0.00000 -3.14001 D107 3.14143 0.00000 0.00000 0.00004 0.00004 3.14147 D108 -0.00187 0.00000 -0.00000 0.00002 0.00002 -0.00185 D109 0.00092 -0.00000 0.00000 -0.00001 -0.00001 0.00091 D110 3.14151 -0.00000 0.00000 -0.00001 -0.00001 3.14150 D111 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 Item Value Threshold Converged? Maximum Force 0.000025 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001696 0.000006 NO RMS Displacement 0.000321 0.000004 NO Predicted change in Energy=-1.682151D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695987 5.256988 7.294930 2 9 0 -1.100821 8.023207 3.891890 3 9 0 3.912979 9.708198 3.997285 4 8 0 3.114792 5.640090 4.847819 5 1 0 3.295047 5.419664 3.912273 6 7 0 5.250178 7.453961 0.932351 7 7 0 4.383533 6.031048 2.448076 8 7 0 4.971930 7.081352 3.069205 9 7 0 2.056700 7.510203 8.469231 10 7 0 -0.505367 9.396507 15.391447 11 6 0 4.574305 6.304281 1.169670 12 6 0 5.477588 7.916416 2.150092 13 6 0 4.954558 7.172427 4.519102 14 6 0 3.552202 6.929951 5.046489 15 6 0 2.440742 8.033228 4.941077 16 6 0 1.079929 7.561603 4.598544 17 6 0 0.133755 8.439187 4.214972 18 6 0 0.374385 9.858956 4.382289 19 6 0 1.662863 10.258085 4.341865 20 6 0 2.679377 9.399473 4.452341 21 6 0 3.099184 7.552572 6.298656 22 6 0 2.318797 6.883272 7.359305 23 6 0 1.042148 5.476653 8.864813 24 6 0 1.332802 6.725765 9.338995 25 6 0 0.939183 7.282695 10.647858 26 6 0 0.403407 6.470615 11.655097 27 6 0 0.028019 7.009358 12.875117 28 6 0 0.190759 8.379930 13.107302 29 6 0 0.731643 9.200656 12.111816 30 6 0 1.101527 8.651078 10.894311 31 6 0 -0.194318 8.942467 14.370604 32 1 0 4.213002 5.650197 0.389633 33 1 0 5.989182 8.831295 2.408417 34 1 0 0.850527 6.506952 4.675208 35 1 0 -0.454354 10.489052 4.699754 36 1 0 3.738850 8.328014 6.707417 37 1 0 0.478991 4.686535 9.339293 38 1 0 0.286003 5.404336 11.496489 39 1 0 -0.384629 6.373626 13.650086 40 1 0 0.858291 10.261783 12.294051 41 1 0 1.520997 9.280217 10.118501 42 1 0 5.338721 8.148385 4.802494 43 1 0 5.601602 6.395722 4.934834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201421 0.000000 3 F 5.966807 5.290415 0.000000 4 O 2.854493 4.936035 4.232023 0.000000 5 H 3.745107 5.109061 4.333658 0.977919 0.000000 6 N 7.611923 7.029801 4.032804 4.814654 4.103758 7 N 5.595897 6.010943 4.017823 2.742502 1.924179 8 N 5.649500 6.200178 2.980442 2.947823 2.506772 9 N 2.566335 5.584368 5.317448 4.210880 5.164274 10 N 9.356023 11.596565 12.224806 11.763687 12.729096 11 C 6.848383 6.524741 4.474306 4.012494 3.152922 12 C 6.916822 6.805933 3.011745 4.247611 3.755335 13 C 4.689607 6.146937 2.790577 2.416785 2.488854 14 C 3.361521 4.917207 2.991596 1.376422 1.906185 15 C 3.715211 3.693719 2.421519 2.488002 2.935812 16 C 3.600177 2.338399 3.604935 2.809808 3.156837 17 C 4.696073 1.342237 3.992532 4.137877 4.382113 18 C 5.604304 2.405555 3.562668 5.052265 5.334650 19 C 5.807982 3.582612 2.341822 4.867234 5.124343 20 C 5.119331 4.061787 1.350615 3.805122 4.063201 21 C 2.869012 4.863543 3.256577 2.400574 3.206631 22 C 1.742652 5.001620 4.671703 2.913190 3.870045 23 C 1.714727 5.983912 7.059778 4.523141 5.441181 24 C 2.543111 6.105475 6.639736 4.952257 5.916555 25 C 3.989783 7.095990 7.678324 6.408735 7.374896 26 C 4.706879 8.058575 9.024474 7.374308 8.331711 27 C 6.082056 9.110463 10.059451 8.708650 9.671255 28 C 6.767728 9.312316 9.930339 9.180183 10.146346 29 C 6.299593 8.503617 8.730642 8.433427 9.386131 30 C 4.982848 7.367391 7.522681 7.048358 8.000151 31 C 8.198851 10.557946 11.183111 10.608456 11.574217 32 H 7.360238 6.792179 5.438064 4.591469 3.647572 33 H 7.421941 7.288473 2.757550 4.939290 4.599910 34 H 3.023269 2.592368 4.481760 2.430667 2.782076 35 H 6.223616 2.674127 4.491859 6.022721 6.354277 36 H 3.734924 5.607362 3.046317 3.327535 4.058114 37 H 2.446613 6.580530 8.096075 5.294342 6.157938 38 H 4.434283 8.161599 9.376367 7.229277 8.159346 39 H 6.779665 9.922522 11.079954 9.500734 10.453472 40 H 7.123266 8.913229 8.858550 9.049764 9.981889 41 H 4.918287 6.872022 6.585896 6.600818 7.521196 42 H 5.276544 6.504810 2.261442 3.352530 3.523494 43 H 4.703254 6.975594 3.834442 2.600533 2.705275 6 7 8 9 10 6 N 0.000000 7 N 2.252371 0.000000 8 N 2.186871 1.354677 0.000000 9 N 8.185721 6.622413 6.151647 0.000000 10 N 15.683280 14.239330 13.682046 7.618360 0.000000 11 C 1.354581 1.321125 2.090497 7.815125 15.415054 12 C 1.322299 2.200083 1.340818 7.197153 14.605476 13 C 3.609909 2.432687 1.452859 4.910722 12.367910 14 C 4.481500 2.872436 2.438893 3.779998 11.382703 15 C 4.929338 3.741419 3.288904 3.587326 10.942958 16 C 5.553695 4.228582 4.209179 3.992361 11.061953 17 C 6.158250 5.194388 5.154069 4.760195 11.235593 18 C 6.438900 5.870888 5.529620 5.004990 11.053931 19 C 5.688297 5.371808 4.760380 4.974044 11.293220 20 C 4.773297 4.274051 3.541546 4.482463 11.393272 21 C 5.782191 4.334922 3.762789 2.408311 9.953479 22 C 7.086919 5.395331 5.048100 1.301412 8.877362 23 C 9.194630 7.255806 7.183823 2.306757 7.768977 24 C 9.303106 7.567983 7.258096 1.376903 6.866142 25 C 10.630386 8.981459 8.587175 2.459070 5.390414 26 C 11.808279 10.040113 9.744842 3.736826 4.831876 27 C 13.042173 11.342433 10.981956 4.876292 3.509259 28 C 13.216829 11.692549 11.194163 5.074432 2.595253 29 C 12.183946 10.806044 10.209814 4.228692 3.510631 30 C 10.857488 9.432656 8.869968 2.845165 4.833426 31 C 14.575487 13.098845 12.564851 6.476470 1.159752 32 H 2.150311 2.100313 3.131179 8.566748 16.166394 33 H 2.149872 3.228167 2.129259 7.344601 14.527826 34 H 5.853438 4.203419 4.460397 4.105603 11.181492 35 H 7.479759 6.953345 6.611783 5.421060 10.747491 36 H 6.033197 4.881972 4.038717 2.569519 9.724579 37 H 10.054827 8.033806 8.076859 3.349519 7.731841 38 H 11.850950 9.952703 9.787207 4.090763 5.633329 39 H 13.952024 12.179399 11.880600 5.838935 3.490662 40 H 12.500431 11.281387 10.589380 4.861751 3.493155 41 H 10.081039 8.808327 8.150860 2.477906 5.650101 42 H 3.932947 3.307383 2.068184 4.962247 12.158828 43 H 4.154906 2.792963 2.084981 5.128388 12.475598 11 12 13 14 15 11 C 0.000000 12 C 2.091919 0.000000 13 C 3.480943 2.537576 0.000000 14 C 4.057817 3.615155 1.517740 0.000000 15 C 4.665283 4.126219 2.690412 1.569610 0.000000 16 C 5.054572 5.045811 3.894935 2.590708 1.480395 17 C 5.792251 5.752701 4.993728 3.828184 2.452390 18 C 6.371496 5.899055 5.311699 4.372499 2.813425 19 C 5.845672 4.983915 4.515302 3.891346 2.431900 20 C 4.893556 3.915328 3.184437 2.685772 1.470522 21 C 5.480940 4.795808 2.598795 1.469967 1.583539 22 C 6.613178 6.179098 3.885563 2.621562 2.680503 23 C 8.507427 8.409105 6.088333 4.795002 4.887519 24 C 8.799026 8.383152 6.045494 4.836635 4.720029 25 C 10.198405 9.654572 7.327827 6.190932 5.948557 26 C 11.285754 10.871191 8.492817 7.334822 7.188224 27 C 12.577096 12.064275 9.701565 8.585662 8.355748 28 C 12.885296 12.174805 9.894899 8.853160 8.477609 29 C 11.953476 11.108970 8.921661 7.939175 7.463471 30 C 10.589442 9.805662 7.594441 6.570016 6.133207 31 C 14.281612 13.511632 11.255934 10.248207 9.832915 32 H 1.080196 3.135944 4.463139 4.874498 5.434647 33 H 3.149947 1.079566 2.877027 4.063669 4.432009 34 H 5.118242 5.456418 4.160565 2.759678 2.220133 35 H 7.433790 6.950337 6.347360 5.370281 3.804063 36 H 5.954840 4.895083 2.757181 2.179014 2.211773 37 H 9.280702 9.332884 7.031685 5.736350 5.864565 38 H 11.217960 10.982634 8.579364 7.389050 7.384267 39 H 13.429692 12.999834 10.607539 9.477870 9.305044 40 H 12.378305 11.390284 9.315222 8.419348 7.844542 41 H 9.912641 9.000562 6.898216 5.947676 5.404316 42 H 4.145173 2.666146 1.086456 2.176181 2.903575 43 H 3.903864 3.175324 1.093055 2.120827 3.559846 16 17 18 19 20 16 C 0.000000 17 C 1.346301 0.000000 18 C 2.412963 1.449704 0.000000 19 C 2.770688 2.379635 1.349487 0.000000 20 C 2.440774 2.731059 2.351387 1.335186 0.000000 21 C 2.639668 3.731165 4.051715 3.634811 2.645025 22 C 3.101085 4.133051 4.636600 4.574337 3.861571 23 C 4.748631 5.587737 6.304245 6.610933 6.126903 24 C 4.820213 5.534360 5.941749 6.128420 5.730739 25 C 6.057376 6.585455 6.798049 7.010150 6.774471 26 C 7.172370 7.700874 8.023431 8.331538 8.101725 27 C 8.361409 8.778025 8.964838 9.275955 9.147978 28 C 8.594140 8.892710 8.851389 9.084462 9.063169 29 C 7.697861 7.955970 7.765732 7.896675 7.905742 30 C 6.389374 6.752411 6.662893 6.769942 6.674480 31 C 9.951063 10.173386 10.046383 10.283753 10.336291 32 H 5.584312 6.249154 6.956287 6.584525 5.737131 33 H 5.523544 6.140310 6.039719 4.948837 3.931318 34 H 1.082031 2.111661 3.398300 3.852533 3.429438 35 H 3.306695 2.186969 1.088400 2.159639 3.326961 36 H 3.479165 4.384216 4.366879 3.691982 2.712171 37 H 5.576903 6.360838 7.164968 7.577467 7.136931 38 H 7.270885 7.890121 8.394242 8.754615 8.444489 39 H 9.245899 9.672469 9.930544 10.291950 10.155905 40 H 8.158489 8.313744 7.936777 7.992786 8.096441 41 H 5.798112 6.122371 5.878247 5.860535 5.784586 42 H 4.303860 5.246085 5.267566 4.263208 2.959719 43 H 4.681655 5.881437 6.294688 5.548254 4.218378 21 22 23 24 25 21 C 0.000000 22 C 1.477140 0.000000 23 C 3.889215 2.423832 0.000000 24 C 3.612115 2.217243 1.367337 0.000000 25 C 4.863538 3.588517 2.540008 1.475883 0.000000 26 C 6.093383 4.721529 3.030122 2.508626 1.400379 27 C 7.278529 5.973922 4.411370 3.779820 2.421903 28 C 7.449907 6.309358 5.210815 4.270908 2.795161 29 C 6.489551 5.520479 4.950519 3.764971 2.421738 30 C 5.130048 4.135595 3.768204 2.485824 1.399845 31 C 8.828097 7.727505 6.622269 5.706395 4.230662 32 H 6.306835 7.326992 9.050586 9.462742 10.891012 33 H 5.012103 6.463576 8.798398 8.610926 9.787188 34 H 2.964011 3.082501 4.318683 4.693759 6.023469 35 H 4.879245 5.269272 6.686656 6.235288 6.899464 36 H 1.085159 2.128095 4.478484 3.909152 4.945494 37 H 4.932043 3.482943 1.080076 2.210759 2.943496 38 H 6.288591 4.841053 2.739107 2.738018 2.162187 39 H 8.220122 6.866016 5.073371 4.653932 3.404741 40 H 6.950266 6.156228 5.889902 4.632595 3.404623 41 H 4.479581 3.740988 4.033376 2.677362 2.146816 42 H 2.758445 4.154243 6.488537 6.216999 7.367064 43 H 3.075778 4.110058 6.089174 6.142330 7.427215 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408236 1.399593 0.000000 29 C 2.787374 2.424768 1.398978 0.000000 30 C 2.412589 2.787698 2.408392 1.386063 0.000000 31 C 3.720390 2.454144 1.435501 2.454829 3.721389 32 H 11.920436 13.238154 13.615028 12.733232 11.359349 33 H 11.057793 12.182230 12.177503 11.042378 9.794491 34 H 6.994290 8.256357 8.662767 7.910329 6.583123 35 H 8.078390 8.898175 8.692032 7.616116 6.646160 36 H 6.249372 7.317763 7.317799 6.245985 4.958823 37 H 2.924313 4.254519 5.284140 5.303584 4.303862 38 H 1.084385 2.131494 3.384959 3.871597 3.401328 39 H 2.147182 1.083979 2.156604 3.406529 3.871660 40 H 3.871452 3.406650 2.156003 1.084086 2.147745 41 H 3.391755 3.871010 3.393079 2.145394 1.083352 42 H 8.609902 9.729757 9.773687 8.703943 7.437522 43 H 8.496398 9.720570 10.000177 9.115549 7.800812 31 32 33 34 35 31 C 0.000000 32 H 15.024349 0.000000 33 H 13.466326 4.165295 0.000000 34 H 10.051076 5.514202 6.078379 0.000000 35 H 9.797187 7.985980 7.036871 4.190518 0.000000 36 H 8.635496 6.878221 4.878390 3.973481 5.126769 37 H 6.624227 9.745147 9.776414 5.020522 7.487700 38 H 4.583624 11.783210 11.263364 6.932844 8.520450 39 H 2.674754 14.053512 13.154495 9.060454 9.851398 40 H 2.675939 13.199848 11.229341 8.493856 7.710255 41 H 4.597473 10.727292 8.922533 6.145727 5.892887 42 H 11.081236 5.194375 2.573144 4.780626 6.248920 43 H 11.362761 4.810704 3.530583 4.759463 7.313359 36 37 38 39 40 36 H 0.000000 37 H 5.551020 0.000000 38 H 6.588267 2.281661 0.000000 39 H 8.308031 4.709040 2.455046 0.000000 40 H 6.576288 6.321223 4.955645 4.301331 0.000000 41 H 4.178643 4.774396 4.294941 4.954975 2.477029 42 H 2.494110 7.495593 8.824360 10.685803 8.981321 43 H 3.216465 6.968624 8.502574 10.573130 9.570972 41 42 43 41 H 0.000000 42 H 6.641986 0.000000 43 H 7.200142 1.777202 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248916 0.0642551 0.0618848 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.9030959769 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8689787496 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000324 0.000151 -0.000102 Rot= 1.000000 -0.000003 -0.000003 0.000007 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1874 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2109. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 2359 1841. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005526 A.U. after 6 cycles NFock= 6 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 -0.000000395 -0.000006553 0.000004443 2 9 0.000004918 -0.000000809 0.000000903 3 9 0.000002994 0.000005935 -0.000000808 4 8 0.000001479 -0.000011630 -0.000013186 5 1 -0.000001252 0.000003003 0.000015189 6 7 0.000016768 0.000004638 -0.000008746 7 7 0.000004877 -0.000000081 -0.000004100 8 7 0.000003139 0.000007180 -0.000001184 9 7 0.000004109 0.000004074 0.000002249 10 7 -0.000009409 0.000003651 0.000003105 11 6 -0.000011733 -0.000002115 0.000008851 12 6 -0.000010972 0.000004537 -0.000002351 13 6 0.000011843 -0.000000605 0.000000045 14 6 -0.000006573 0.000017005 0.000007058 15 6 0.000002425 -0.000011049 -0.000016680 16 6 0.000004263 0.000009320 0.000002494 17 6 -0.000012006 -0.000009286 -0.000004121 18 6 -0.000003833 0.000000968 0.000004225 19 6 0.000007064 0.000008510 -0.000007246 20 6 -0.000014802 -0.000009872 0.000010261 21 6 0.000005632 -0.000001078 0.000006157 22 6 0.000001517 0.000005828 -0.000005074 23 6 -0.000000919 -0.000002408 -0.000004684 24 6 0.000000723 -0.000004112 0.000002170 25 6 -0.000000265 -0.000000732 -0.000001098 26 6 0.000000784 -0.000007326 -0.000001256 27 6 -0.000003827 -0.000003590 0.000007295 28 6 -0.000005893 -0.000000543 -0.000003729 29 6 -0.000000099 0.000008867 -0.000001121 30 6 0.000000407 0.000001106 0.000001665 31 6 0.000013599 -0.000010267 -0.000003990 32 1 0.000002133 0.000001677 0.000002504 33 1 -0.000001387 -0.000001362 0.000002917 34 1 0.000001968 -0.000000228 0.000000115 35 1 -0.000001631 -0.000004530 0.000000512 36 1 -0.000003632 -0.000000216 -0.000001171 37 1 0.000003237 0.000001227 -0.000001039 38 1 0.000000881 0.000002561 0.000001869 39 1 0.000001516 -0.000001183 -0.000003074 40 1 -0.000001909 -0.000002971 -0.000001650 41 1 -0.000002363 -0.000000178 0.000001917 42 1 0.000000286 -0.000002220 0.000000990 43 1 -0.000003662 0.000004855 -0.000000626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017005 RMS 0.000005931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015457 RMS 0.000002842 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= -1.34D-08 DEPred=-1.68D-08 R= 7.95D-01 Trust test= 7.95D-01 RLast= 1.16D-03 DXMaxT set to 1.85D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00148 0.00302 0.00889 0.01088 0.01108 Eigenvalues --- 0.01307 0.01451 0.01514 0.01679 0.01788 Eigenvalues --- 0.01834 0.01870 0.01928 0.02068 0.02098 Eigenvalues --- 0.02100 0.02151 0.02158 0.02187 0.02188 Eigenvalues --- 0.02198 0.02214 0.02216 0.02217 0.02353 Eigenvalues --- 0.02381 0.02428 0.02468 0.02495 0.02534 Eigenvalues --- 0.02656 0.02922 0.03233 0.04349 0.04645 Eigenvalues --- 0.04880 0.05314 0.05778 0.06344 0.06603 Eigenvalues --- 0.07369 0.08798 0.09180 0.10318 0.12082 Eigenvalues --- 0.12921 0.15455 0.15859 0.15982 0.15999 Eigenvalues --- 0.16001 0.16006 0.16014 0.16055 0.16208 Eigenvalues --- 0.17073 0.17178 0.17934 0.20339 0.20936 Eigenvalues --- 0.22018 0.22682 0.22837 0.23190 0.23548 Eigenvalues --- 0.23917 0.24202 0.24436 0.24642 0.24907 Eigenvalues --- 0.24971 0.25003 0.25461 0.25807 0.26955 Eigenvalues --- 0.28874 0.30153 0.30571 0.30936 0.32874 Eigenvalues --- 0.33021 0.33524 0.34395 0.34842 0.35005 Eigenvalues --- 0.35048 0.35145 0.35248 0.35327 0.35395 Eigenvalues --- 0.35419 0.35434 0.35581 0.35704 0.35770 Eigenvalues --- 0.35958 0.35976 0.37773 0.39786 0.40345 Eigenvalues --- 0.41957 0.42550 0.45160 0.45820 0.46469 Eigenvalues --- 0.46632 0.47118 0.47982 0.48831 0.49747 Eigenvalues --- 0.50495 0.51236 0.51369 0.52190 0.54315 Eigenvalues --- 0.55053 0.56185 0.57676 0.58075 0.60196 Eigenvalues --- 0.64241 0.68438 1.29003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-6.56661504D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.11355 -0.03164 -0.08190 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013707 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29313 0.00001 -0.00000 0.00002 0.00001 3.29315 R2 3.24037 -0.00000 0.00000 -0.00001 -0.00001 3.24036 R3 2.53646 -0.00001 -0.00000 -0.00001 -0.00002 2.53644 R4 2.55229 0.00001 0.00001 0.00001 0.00002 2.55231 R5 1.84800 -0.00002 0.00001 -0.00002 -0.00001 1.84799 R6 2.60106 0.00001 -0.00001 0.00002 0.00001 2.60107 R7 2.55979 0.00001 -0.00000 0.00001 0.00001 2.55979 R8 2.49878 0.00000 -0.00001 0.00000 -0.00000 2.49878 R9 2.55997 -0.00000 0.00001 0.00000 0.00001 2.55998 R10 2.49656 -0.00001 0.00000 -0.00001 -0.00001 2.49656 R11 2.53378 -0.00000 0.00001 -0.00000 0.00001 2.53378 R12 2.74550 0.00000 -0.00000 0.00001 0.00000 2.74551 R13 2.45931 0.00000 -0.00000 0.00000 0.00000 2.45931 R14 2.60197 0.00000 0.00000 0.00001 0.00001 2.60198 R15 2.19161 0.00001 -0.00000 0.00000 0.00000 2.19162 R16 2.04127 -0.00000 0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86811 0.00001 0.00000 0.00002 0.00002 2.86813 R19 2.05310 -0.00000 0.00000 -0.00000 -0.00000 2.05310 R20 2.06557 -0.00000 0.00000 -0.00001 -0.00001 2.06556 R21 2.96613 -0.00000 0.00001 -0.00003 -0.00002 2.96611 R22 2.77784 -0.00000 -0.00000 -0.00001 -0.00001 2.77783 R23 2.79754 -0.00000 0.00000 -0.00001 -0.00001 2.79753 R24 2.77888 -0.00000 -0.00001 -0.00000 -0.00001 2.77887 R25 2.99245 0.00000 0.00000 0.00003 0.00003 2.99248 R26 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R27 2.04474 -0.00000 -0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 0.00000 -0.00000 0.00001 0.00001 2.73955 R29 2.55016 0.00001 0.00000 0.00000 0.00000 2.55017 R30 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05678 R31 2.52314 0.00000 0.00000 -0.00000 -0.00000 2.52313 R32 2.79139 -0.00000 0.00000 -0.00001 -0.00001 2.79138 R33 2.05065 -0.00000 0.00000 -0.00001 -0.00001 2.05065 R34 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04105 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R36 2.78901 0.00000 -0.00000 0.00000 0.00000 2.78901 R37 2.64633 0.00000 -0.00000 0.00000 0.00000 2.64634 R38 2.64532 0.00000 0.00000 0.00001 0.00001 2.64533 R39 2.61821 0.00000 -0.00000 -0.00000 -0.00000 2.61821 R40 2.04919 -0.00000 0.00000 -0.00001 -0.00001 2.04919 R41 2.64485 0.00000 0.00000 0.00000 0.00001 2.64485 R42 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04842 R43 2.64368 0.00000 0.00000 0.00001 0.00001 2.64369 R44 2.71270 -0.00000 -0.00000 -0.00001 -0.00001 2.71269 R45 2.61928 -0.00000 -0.00000 -0.00001 -0.00001 2.61927 R46 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R47 2.04724 -0.00000 -0.00000 -0.00000 -0.00000 2.04724 A1 1.55370 0.00000 0.00000 -0.00000 0.00000 1.55370 A2 1.86579 0.00000 0.00000 0.00001 0.00001 1.86580 A3 1.79394 -0.00001 0.00001 -0.00001 0.00000 1.79395 A4 1.79324 0.00000 0.00000 0.00002 0.00002 1.79326 A5 1.90961 -0.00000 -0.00000 -0.00002 -0.00002 1.90960 A6 2.09553 -0.00000 -0.00001 -0.00000 -0.00001 2.09552 A7 2.27780 0.00000 0.00001 0.00002 0.00003 2.27783 A8 1.94999 -0.00000 0.00000 -0.00000 -0.00000 1.94999 A9 2.00107 0.00000 -0.00001 -0.00001 -0.00001 2.00105 A10 2.15832 -0.00000 0.00001 0.00001 0.00001 2.15833 A11 2.12380 -0.00000 -0.00000 0.00000 0.00000 2.12380 A12 1.92688 0.00000 -0.00000 0.00001 0.00001 1.92689 A13 2.21211 0.00000 -0.00000 0.00001 0.00001 2.21212 A14 2.14419 -0.00001 0.00000 -0.00003 -0.00002 2.14416 A15 1.92603 -0.00000 -0.00000 0.00000 -0.00000 1.92603 A16 1.88851 0.00000 0.00000 0.00001 0.00002 1.88852 A17 1.90492 0.00000 -0.00000 0.00000 0.00000 1.90492 A18 1.96015 0.00000 0.00000 0.00001 0.00001 1.96016 A19 1.87682 -0.00000 -0.00000 -0.00003 -0.00003 1.87680 A20 1.90688 -0.00000 0.00000 -0.00000 -0.00000 1.90688 A21 1.97489 -0.00000 0.00000 -0.00001 -0.00001 1.97488 A22 2.00862 -0.00000 -0.00001 0.00000 -0.00000 2.00862 A23 2.00638 -0.00000 0.00000 -0.00003 -0.00002 2.00636 A24 2.11606 0.00000 -0.00000 0.00002 0.00001 2.11608 A25 2.10957 0.00000 0.00000 0.00001 0.00001 2.10957 A26 2.02921 -0.00000 -0.00000 0.00001 0.00001 2.02922 A27 2.16574 0.00000 0.00000 0.00003 0.00003 2.16578 A28 1.94793 -0.00000 0.00000 -0.00001 -0.00000 1.94793 A29 2.07588 0.00000 0.00000 -0.00000 -0.00000 2.07588 A30 2.09378 0.00000 -0.00001 -0.00003 -0.00004 2.09374 A31 2.09935 0.00001 -0.00001 0.00002 0.00001 2.09936 A32 2.08175 -0.00000 0.00000 -0.00001 -0.00001 2.08174 A33 2.10196 -0.00000 0.00000 -0.00000 -0.00000 2.10196 A34 2.10945 0.00000 0.00000 0.00001 0.00001 2.10947 A35 2.07598 0.00000 -0.00001 0.00001 0.00000 2.07598 A36 2.08157 -0.00000 0.00000 -0.00002 -0.00002 2.08155 A37 2.03161 0.00000 0.00001 -0.00000 0.00001 2.03162 A38 2.06490 -0.00000 -0.00001 -0.00001 -0.00002 2.06488 A39 2.17065 0.00000 0.00000 0.00001 0.00001 2.17066 A40 2.13440 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-0.00000 -0.00000 2.11890 A59 2.08757 0.00000 -0.00000 0.00000 0.00000 2.08757 A60 2.07671 0.00000 0.00000 0.00000 0.00000 2.07671 A61 2.10775 -0.00000 0.00000 -0.00000 -0.00000 2.10775 A62 2.10184 0.00000 -0.00000 0.00001 0.00001 2.10185 A63 2.07352 -0.00000 0.00000 -0.00001 -0.00000 2.07352 A64 2.08904 -0.00000 0.00000 -0.00001 -0.00000 2.08904 A65 2.09975 -0.00000 0.00000 -0.00001 -0.00000 2.09975 A66 2.09437 0.00000 -0.00000 0.00001 0.00001 2.09438 A67 2.09602 0.00000 -0.00000 0.00001 0.00001 2.09603 A68 2.09272 -0.00000 0.00000 -0.00001 -0.00001 2.09272 A69 2.09444 -0.00000 0.00000 -0.00001 -0.00000 2.09443 A70 2.08933 -0.00000 0.00000 -0.00001 -0.00001 2.08933 A71 2.09415 0.00000 -0.00000 0.00001 0.00001 2.09416 A72 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A73 2.10748 0.00000 -0.00000 0.00000 0.00000 2.10748 A74 2.07888 0.00000 -0.00000 0.00000 0.00000 2.07889 A75 2.09682 -0.00000 0.00000 -0.00001 -0.00000 2.09681 A76 3.14121 0.00000 -0.00001 0.00002 0.00001 3.14122 A77 3.14181 -0.00001 0.00001 -0.00019 -0.00018 3.14163 D1 0.00768 0.00000 -0.00000 0.00006 0.00006 0.00774 D2 3.13437 0.00000 0.00000 0.00003 0.00003 3.13440 D3 -0.00868 -0.00000 0.00000 -0.00007 -0.00006 -0.00874 D4 3.12196 -0.00000 0.00000 -0.00002 -0.00002 3.12194 D5 -0.84936 -0.00000 0.00004 -0.00003 0.00001 -0.84935 D6 1.68813 0.00000 0.00003 -0.00001 0.00002 1.68816 D7 2.91114 0.00000 0.00003 0.00001 0.00004 2.91118 D8 -0.00808 -0.00001 0.00001 -0.00010 -0.00009 -0.00817 D9 3.13413 -0.00000 0.00000 -0.00002 -0.00001 3.13412 D10 0.00725 0.00001 -0.00001 0.00010 0.00009 0.00733 D11 -3.13050 0.00000 -0.00000 -0.00000 -0.00001 -3.13051 D12 -0.00058 -0.00000 -0.00000 -0.00000 -0.00000 -0.00058 D13 3.11965 0.00000 -0.00003 0.00005 0.00002 3.11967 D14 0.00548 0.00000 -0.00001 0.00007 0.00006 0.00554 D15 -3.13672 -0.00000 0.00000 -0.00002 -0.00002 -3.13673 D16 -0.00446 -0.00000 0.00001 -0.00006 -0.00005 -0.00451 D17 3.13347 0.00000 0.00000 0.00003 0.00003 3.13350 D18 -3.12173 -0.00000 0.00004 -0.00012 -0.00008 -3.12181 D19 0.01619 0.00000 0.00003 -0.00003 0.00001 0.01620 D20 -0.84245 0.00000 -0.00004 0.00000 -0.00004 -0.84249 D21 -2.99344 -0.00000 -0.00005 -0.00002 -0.00007 -2.99351 D22 1.21641 -0.00000 -0.00005 -0.00002 -0.00007 1.21634 D23 2.27264 0.00000 -0.00008 0.00007 -0.00001 2.27263 D24 0.12165 0.00000 -0.00008 0.00004 -0.00004 0.12161 D25 -1.95168 -0.00000 -0.00008 0.00004 -0.00004 -1.95172 D26 -0.00439 -0.00000 0.00000 -0.00004 -0.00004 -0.00443 D27 -3.13202 -0.00000 -0.00000 -0.00001 -0.00001 -3.13204 D28 -0.00259 -0.00000 -0.00000 -0.00001 -0.00001 -0.00260 D29 -3.13472 0.00000 -0.00001 0.00001 0.00001 -3.13471 D30 1.17074 0.00000 -0.00001 0.00007 0.00006 1.17081 D31 -1.32522 0.00000 0.00001 0.00005 0.00005 -1.32517 D32 -2.63042 -0.00000 0.00001 0.00001 0.00002 -2.63040 D33 -3.00372 0.00000 -0.00001 0.00010 0.00009 -3.00363 D34 0.78350 0.00000 0.00001 0.00007 0.00008 0.78358 D35 -0.52170 -0.00000 0.00001 0.00004 0.00005 -0.52165 D36 -0.90531 0.00000 -0.00000 0.00008 0.00007 -0.90523 D37 2.88191 0.00000 0.00001 0.00006 0.00007 2.88198 D38 1.57671 -0.00000 0.00001 0.00002 0.00003 1.57675 D39 -0.03491 -0.00000 0.00000 -0.00001 -0.00001 -0.03492 D40 -2.58447 -0.00000 -0.00000 -0.00008 -0.00009 -2.58456 D41 2.44954 -0.00000 -0.00001 0.00000 -0.00000 2.44953 D42 -0.10002 -0.00000 -0.00001 -0.00007 -0.00008 -0.10010 D43 0.07798 -0.00000 0.00002 -0.00003 -0.00001 0.07796 D44 2.67099 -0.00000 0.00001 -0.00001 -0.00001 2.67098 D45 -2.39302 0.00000 0.00001 0.00002 0.00003 -2.39299 D46 0.19999 0.00000 -0.00001 0.00004 0.00003 0.20002 D47 -2.89959 -0.00000 -0.00000 -0.00006 -0.00006 -2.89965 D48 0.25896 -0.00000 -0.00000 -0.00005 -0.00005 0.25891 D49 -0.27825 0.00000 0.00000 0.00002 0.00002 -0.27823 D50 2.88029 0.00000 0.00000 0.00002 0.00003 2.88032 D51 2.27683 -0.00000 -0.00000 -0.00006 -0.00006 2.27678 D52 -0.84781 -0.00000 0.00000 -0.00005 -0.00005 -0.84786 D53 0.06502 0.00000 0.00001 0.00000 0.00001 0.06504 D54 3.09150 0.00000 0.00001 0.00005 0.00006 3.09156 D55 -2.50819 -0.00000 0.00000 -0.00007 -0.00006 -2.50826 D56 0.51829 -0.00000 0.00001 -0.00002 -0.00002 0.51827 D57 1.22667 -0.00000 0.00000 -0.00000 0.00000 1.22667 D58 -2.03003 0.00000 0.00000 0.00004 0.00005 -2.02998 D59 -0.22255 0.00000 -0.00000 0.00004 0.00003 -0.22252 D60 -2.56461 0.00000 -0.00000 0.00003 0.00002 -2.56458 D61 2.28308 -0.00000 -0.00000 -0.00004 -0.00004 2.28304 D62 -0.05897 -0.00000 -0.00000 -0.00005 -0.00005 -0.05902 D63 3.13258 -0.00000 -0.00001 0.00000 -0.00001 3.13258 D64 -0.20334 -0.00000 0.00000 -0.00002 -0.00002 -0.20336 D65 -0.02616 -0.00000 -0.00001 -0.00001 -0.00001 -0.02617 D66 2.92110 -0.00000 0.00000 -0.00003 -0.00003 2.92108 D67 -2.83582 0.00000 -0.00000 0.00001 0.00001 -2.83581 D68 0.48867 -0.00000 -0.00002 0.00002 0.00001 0.48867 D69 0.49635 0.00000 -0.00001 0.00003 0.00002 0.49637 D70 -2.46234 0.00000 -0.00003 0.00004 0.00002 -2.46233 D71 -0.26142 -0.00000 0.00002 -0.00005 -0.00003 -0.26145 D72 2.68494 -0.00000 0.00003 -0.00006 -0.00003 2.68491 D73 2.76682 0.00000 -0.00001 0.00009 0.00007 2.76689 D74 -0.25595 0.00000 -0.00002 0.00004 0.00002 -0.25592 D75 -0.07075 0.00000 -0.00008 -0.00003 -0.00012 -0.07087 D76 3.05513 -0.00000 -0.00008 -0.00007 -0.00015 3.05499 D77 1.26095 -0.00000 -0.00008 -0.00006 -0.00014 1.26081 D78 -1.89636 -0.00000 -0.00007 -0.00010 -0.00016 -1.89652 D79 -2.68596 -0.00000 -0.00007 -0.00005 -0.00012 -2.68608 D80 0.43993 -0.00000 -0.00006 -0.00009 -0.00015 0.43977 D81 0.00832 0.00000 -0.00000 0.00006 0.00006 0.00838 D82 3.13962 0.00000 0.00000 0.00003 0.00003 3.13965 D83 -3.12115 0.00000 -0.00000 0.00001 0.00001 -3.12114 D84 0.01015 -0.00000 0.00000 -0.00002 -0.00002 0.01013 D85 -2.95263 -0.00000 -0.00001 -0.00004 -0.00005 -2.95268 D86 0.18948 -0.00000 -0.00001 -0.00004 -0.00005 0.18944 D87 0.19968 -0.00000 -0.00002 -0.00001 -0.00002 0.19966 D88 -2.94139 -0.00000 -0.00001 -0.00001 -0.00002 -2.94141 D89 -3.13218 -0.00000 0.00000 -0.00000 0.00000 -3.13218 D90 0.02202 -0.00000 0.00000 -0.00000 -0.00000 0.02202 D91 0.00889 0.00000 -0.00000 -0.00000 -0.00000 0.00889 D92 -3.12009 -0.00000 -0.00000 -0.00000 -0.00000 -3.12010 D93 3.13414 -0.00000 -0.00000 0.00000 -0.00000 3.13414 D94 -0.00646 0.00000 -0.00000 0.00001 0.00000 -0.00646 D95 -0.00694 -0.00000 0.00000 0.00000 0.00000 -0.00694 D96 3.13565 0.00000 -0.00000 0.00000 0.00000 3.13565 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14008 0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D99 3.12441 -0.00000 0.00000 0.00000 0.00000 3.12441 D100 -0.01090 0.00000 -0.00000 0.00000 0.00000 -0.01089 D101 -0.00139 0.00000 -0.00000 0.00000 0.00000 -0.00138 D102 -3.13955 0.00000 -0.00000 0.00001 0.00001 -3.13955 D103 3.13394 0.00000 0.00000 0.00000 0.00000 3.13394 D104 -0.00423 0.00000 -0.00000 0.00001 0.00001 -0.00422 D105 0.00331 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 3.14147 -0.00000 0.00000 -0.00001 -0.00001 3.14146 D108 -0.00185 -0.00000 0.00000 -0.00001 -0.00000 -0.00185 D109 0.00091 0.00000 -0.00000 0.00000 0.00000 0.00092 D110 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D111 -3.13895 -0.00000 0.00000 -0.00000 -0.00000 -3.13895 D112 0.00164 -0.00000 0.00000 -0.00001 -0.00000 0.00164 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000627 0.000006 NO RMS Displacement 0.000137 0.000004 NO Predicted change in Energy=-5.579810D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695825 5.257110 7.294854 2 9 0 -1.100854 8.023073 3.891731 3 9 0 3.912888 9.708305 3.997296 4 8 0 3.114811 5.640118 4.847902 5 1 0 3.295117 5.419619 3.912389 6 7 0 5.250342 7.453866 0.932384 7 7 0 4.383630 6.031035 2.448135 8 7 0 4.971972 7.081384 3.069252 9 7 0 2.056686 7.510264 8.469234 10 7 0 -0.505265 9.396413 15.391531 11 6 0 4.574432 6.304208 1.169724 12 6 0 5.477635 7.916417 2.150109 13 6 0 4.954556 7.172484 4.519148 14 6 0 3.552174 6.930013 5.046499 15 6 0 2.440689 8.033237 4.940982 16 6 0 1.079904 7.561561 4.598427 17 6 0 0.133691 8.439098 4.214835 18 6 0 0.374262 9.858878 4.382177 19 6 0 1.662724 10.258069 4.341769 20 6 0 2.679266 9.399494 4.452269 21 6 0 3.099099 7.552665 6.298623 22 6 0 2.318708 6.883371 7.359269 23 6 0 1.041980 5.476767 8.864731 24 6 0 1.332751 6.725828 9.338976 25 6 0 0.939193 7.282718 10.647875 26 6 0 0.403330 6.470627 11.655062 27 6 0 0.028000 7.009331 12.875114 28 6 0 0.190890 8.379874 13.107382 29 6 0 0.731861 9.200613 12.111950 30 6 0 1.101684 8.651073 10.894414 31 6 0 -0.194119 8.942366 14.370718 32 1 0 4.213187 5.650068 0.389709 33 1 0 5.989215 8.831303 2.408426 34 1 0 0.850548 6.506902 4.675101 35 1 0 -0.454517 10.488921 4.699644 36 1 0 3.738714 8.328148 6.707381 37 1 0 0.478769 4.686675 9.339188 38 1 0 0.285807 5.404373 11.496388 39 1 0 -0.384717 6.373591 13.650038 40 1 0 0.858623 10.261715 12.294252 41 1 0 1.521218 9.280218 10.118646 42 1 0 5.338729 8.148433 4.802550 43 1 0 5.601560 6.395772 4.934915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201270 0.000000 3 F 5.966774 5.290440 0.000000 4 O 2.854433 4.936048 4.232092 0.000000 5 H 3.745025 5.109105 4.333783 0.977913 0.000000 6 N 7.611922 7.029895 4.032985 4.814712 4.103840 7 N 5.595886 6.010969 4.017936 2.742553 1.924248 8 N 5.649497 6.200198 2.980543 2.947861 2.506828 9 N 2.566339 5.584493 5.317433 4.210834 5.164237 10 N 9.356004 11.596818 12.224808 11.763623 12.729041 11 C 6.848358 6.524775 4.474447 4.012543 3.152992 12 C 6.916820 6.805963 3.011875 4.247653 3.755399 13 C 4.689620 6.146962 2.790661 2.416793 2.488862 14 C 3.361508 4.917209 2.991630 1.376429 1.906194 15 C 3.715160 3.693718 2.421522 2.487996 2.935821 16 C 3.600079 2.338401 3.604950 2.809810 3.156855 17 C 4.695937 1.342227 3.992560 4.137891 4.382161 18 C 5.604149 2.405552 3.562679 5.052272 5.334708 19 C 5.807874 3.582611 2.341824 4.867258 5.124419 20 C 5.119257 4.061778 1.350625 3.805146 4.063269 21 C 2.869011 4.863540 3.256554 2.400558 3.206622 22 C 1.742658 5.001614 4.671672 2.913146 3.870003 23 C 1.714724 5.983824 7.059742 4.523078 5.441102 24 C 2.543107 6.105552 6.639715 4.952197 5.916495 25 C 3.989778 7.096154 7.678316 6.408677 7.374841 26 C 4.706865 8.058658 9.024463 7.374232 8.331628 27 C 6.082041 9.110607 10.059446 8.708575 9.671177 28 C 6.767715 9.312579 9.930340 9.180119 10.146291 29 C 6.299592 8.503967 8.730652 8.433385 9.386107 30 C 4.982853 7.367709 7.522688 7.048322 8.000132 31 C 8.198833 10.558241 11.183115 10.608388 11.574159 32 H 7.360200 6.792226 5.438212 4.591515 3.647634 33 H 7.421943 7.288519 2.757676 4.939323 4.599963 34 H 3.023173 2.592377 4.481777 2.430650 2.782055 35 H 6.223418 2.674113 4.491869 6.022705 6.354317 36 H 3.734942 5.607350 3.046264 3.327525 4.058115 37 H 2.446614 6.580391 8.096033 5.294282 6.157854 38 H 4.434268 8.161571 9.376349 7.229192 8.159242 39 H 6.779643 9.922611 11.079944 9.500647 10.453375 40 H 7.123269 8.913665 8.858570 9.049733 9.981884 41 H 4.918302 6.872420 6.585915 6.600805 7.521208 42 H 5.276559 6.504885 2.261560 3.352538 3.523516 43 H 4.703257 6.975578 3.834529 2.600481 2.705201 6 7 8 9 10 6 N 0.000000 7 N 2.252363 0.000000 8 N 2.186879 1.354682 0.000000 9 N 8.185764 6.622418 6.151637 0.000000 10 N 15.683349 14.239332 13.682034 7.618356 0.000000 11 C 1.354584 1.321122 2.090513 7.815143 15.415085 12 C 1.322297 2.200075 1.340821 7.197165 14.605503 13 C 3.609923 2.432685 1.452860 4.910695 12.367870 14 C 4.481533 2.872451 2.438902 3.779985 11.382690 15 C 4.929369 3.741405 3.288889 3.587412 10.943074 16 C 5.553740 4.228578 4.209173 3.992478 11.062121 17 C 6.158350 5.194418 5.154096 4.760310 11.235802 18 C 6.439046 5.870940 5.529664 5.005055 11.054109 19 C 5.688450 5.371870 4.760436 4.974093 11.293355 20 C 4.773415 4.274100 3.541592 4.482500 11.393362 21 C 5.782226 4.334932 3.762791 2.408313 9.953483 22 C 7.086945 5.395333 5.048095 1.301412 8.877356 23 C 9.194638 7.255794 7.183816 2.306764 7.768958 24 C 9.303137 7.567978 7.258084 1.376907 6.866130 25 C 10.630431 8.981458 8.587163 2.459074 5.390403 26 C 11.808307 10.040096 9.744826 3.736834 4.831871 27 C 13.042211 11.342419 10.981938 4.876298 3.509257 28 C 13.216887 11.692547 11.194144 5.074429 2.595250 29 C 12.184026 10.806061 10.209802 4.228690 3.510623 30 C 10.857565 9.432677 8.869961 2.845166 4.833413 31 C 14.575549 13.098841 12.564827 6.476462 1.159754 32 H 2.150320 2.100311 3.131193 8.566770 16.166433 33 H 2.149875 3.228154 2.129247 7.344613 14.527858 34 H 5.853449 4.203391 4.460371 4.105721 11.181653 35 H 7.479922 6.953396 6.611828 5.421101 10.747678 36 H 6.033239 4.881989 4.038728 2.569490 9.724557 37 H 10.054830 8.033794 8.076855 3.349522 7.731805 38 H 11.850959 9.952676 9.787192 4.090777 5.633322 39 H 13.952047 12.179372 11.880577 5.838939 3.490670 40 H 12.500530 11.281416 10.589370 4.861748 3.493147 41 H 10.081138 8.808368 8.150861 2.477907 5.650084 42 H 3.932991 3.307394 2.068194 4.962221 12.158792 43 H 4.154898 2.792931 2.084981 5.128317 12.475495 11 12 13 14 15 11 C 0.000000 12 C 2.091925 0.000000 13 C 3.480954 2.537596 0.000000 14 C 4.057835 3.615172 1.517751 0.000000 15 C 4.665274 4.126216 2.690421 1.569598 0.000000 16 C 5.054569 5.045812 3.894945 2.590703 1.480391 17 C 5.792291 5.752740 4.993761 3.828189 2.452397 18 C 6.371574 5.899127 5.311739 4.372494 2.813423 19 C 5.845761 4.983999 4.515358 3.891353 2.431906 20 C 4.893624 3.915396 3.184493 2.685781 1.470517 21 C 5.480954 4.795823 2.598806 1.469962 1.583554 22 C 6.613183 6.179106 3.885559 2.621549 2.680519 23 C 8.507409 8.409107 6.088334 4.794986 4.887508 24 C 8.799031 8.383160 6.045471 4.836620 4.720085 25 C 10.198421 9.654587 7.327795 6.190919 5.948647 26 C 11.285747 10.871201 8.492793 7.334804 7.188286 27 C 12.577098 12.064288 9.701533 8.585645 8.355831 28 C 12.885321 12.174822 9.894850 8.853144 8.477726 29 C 11.953528 11.108996 8.921609 7.939168 7.463622 30 C 10.589492 9.805689 7.594397 6.570012 6.133353 31 C 14.281639 13.511649 11.255877 10.248187 9.833039 32 H 1.080195 3.135949 4.463143 4.874514 5.434641 33 H 3.149953 1.079564 2.877038 4.063682 4.432019 34 H 5.118209 5.456395 4.160553 2.759663 2.220121 35 H 7.433874 6.950420 6.347394 5.370262 3.804057 36 H 5.954863 4.895109 2.757207 2.179015 2.211788 37 H 9.280679 9.332885 7.031693 5.736336 5.864539 38 H 11.217932 10.982640 8.579354 7.389032 7.384294 39 H 13.429677 12.999840 10.607508 9.477848 9.305107 40 H 12.378377 11.390317 9.315162 8.419345 7.844720 41 H 9.912717 9.000598 6.898169 5.947682 5.404498 42 H 4.145207 2.666190 1.086453 2.176198 2.903630 43 H 3.903849 3.175352 1.093050 2.120812 3.559836 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412957 1.449708 0.000000 19 C 2.770687 2.379645 1.349489 0.000000 20 C 2.440762 2.731059 2.351380 1.335184 0.000000 21 C 2.639677 3.731163 4.051681 3.634785 2.645007 22 C 3.101100 4.133043 4.636549 4.574299 3.861545 23 C 4.748595 5.587659 6.304129 6.610852 6.126853 24 C 4.820289 5.534425 5.941764 6.128433 5.730751 25 C 6.057505 6.585594 6.798141 7.010220 6.774521 26 C 7.172446 7.700945 8.023462 8.331569 8.101751 27 C 8.361519 8.778145 8.964920 9.276023 9.148028 28 C 8.594317 8.892928 8.851569 9.084596 9.063256 29 C 7.698094 7.956264 7.765989 7.896862 7.905862 30 C 6.389598 6.752683 6.663120 6.770108 6.674589 31 C 9.951253 10.173628 10.046592 10.283908 10.336389 32 H 5.584315 6.249205 6.956380 6.584627 5.737204 33 H 5.523558 6.140367 6.039810 4.948940 3.931400 34 H 1.082030 2.111661 3.398294 3.852531 3.429425 35 H 3.306679 2.186962 1.088400 2.159648 3.326957 36 H 3.479168 4.384208 4.366835 3.691944 2.712147 37 H 5.576840 6.360719 7.164814 7.577360 7.136864 38 H 7.270895 7.890102 8.394191 8.754590 8.444481 39 H 9.245975 9.672545 9.930586 10.291990 10.155936 40 H 8.158769 8.314111 7.937116 7.993033 8.096596 41 H 5.798393 6.122720 5.878557 5.860762 5.784733 42 H 4.303914 5.246171 5.267662 4.263320 2.959830 43 H 4.681630 5.881435 6.294701 5.548296 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477137 0.000000 23 C 3.889216 2.423837 0.000000 24 C 3.612117 2.217244 1.367337 0.000000 25 C 4.863543 3.588519 2.540005 1.475883 0.000000 26 C 6.093391 4.721532 3.030111 2.508626 1.400381 27 C 7.278536 5.973923 4.411358 3.779817 2.421901 28 C 7.449909 6.309353 5.210803 4.270901 2.795153 29 C 6.489554 5.520478 4.950519 3.764972 2.421740 30 C 5.130054 4.135598 3.768209 2.485830 1.399850 31 C 8.828095 7.727495 6.622251 5.706383 4.230649 32 H 6.306848 7.326994 9.050557 9.462745 10.891031 33 H 5.012118 6.463584 8.798405 8.610936 9.787204 34 H 2.964022 3.082527 4.318660 4.693845 6.023601 35 H 4.879193 5.269191 6.686490 6.235271 6.899537 36 H 1.085156 2.128088 4.478494 3.909141 4.945476 37 H 4.932044 3.482948 1.080074 2.210753 2.943483 38 H 6.288603 4.841062 2.739098 2.738022 2.162190 39 H 8.220127 6.866015 5.073354 4.653925 3.404737 40 H 6.950269 6.156226 5.889903 4.632596 3.404625 41 H 4.479590 3.740994 4.033388 2.677371 2.146822 42 H 2.758463 4.154241 6.488541 6.216979 7.367035 43 H 3.075778 4.110032 6.089154 6.142265 7.427129 26 27 28 29 30 26 C 0.000000 27 C 1.385497 0.000000 28 C 2.408234 1.399596 0.000000 29 C 2.787384 2.424780 1.398981 0.000000 30 C 2.412598 2.787703 2.408385 1.386058 0.000000 31 C 3.720381 2.454139 1.435496 2.454825 3.721377 32 H 11.920423 13.238154 13.615062 12.733300 11.359415 33 H 11.057811 12.182251 12.177521 11.042398 9.794511 34 H 6.994367 8.256466 8.662940 7.910555 6.583342 35 H 8.078392 8.898240 8.692219 7.616397 6.646399 36 H 6.249378 7.317760 7.317769 6.245937 4.958776 37 H 2.924286 4.254491 5.284116 5.303575 4.303859 38 H 1.084383 2.131487 3.384954 3.871604 3.401337 39 H 2.147176 1.083978 2.156610 3.406540 3.871663 40 H 3.871460 3.406661 2.156009 1.084084 2.147741 41 H 3.391762 3.871013 3.393071 2.145386 1.083350 42 H 8.609884 9.729732 9.773640 8.703886 7.437473 43 H 8.496326 9.720482 10.000061 9.115422 7.800698 31 32 33 34 35 31 C 0.000000 32 H 15.024387 0.000000 33 H 13.466344 4.165303 0.000000 34 H 10.051259 5.514171 6.078368 0.000000 35 H 9.797413 7.986082 7.036979 4.190498 0.000000 36 H 8.635461 6.878242 4.878416 3.973487 5.126708 37 H 6.624197 9.745110 9.776422 5.020473 7.487486 38 H 4.583612 11.783166 11.263383 6.932854 8.520354 39 H 2.674755 14.053488 13.154513 9.060527 9.851414 40 H 2.675941 13.199944 11.229364 8.494124 7.710643 41 H 4.597460 10.727391 8.922558 6.145996 5.893223 42 H 11.081181 5.194405 2.573184 4.780652 6.249014 43 H 11.362632 4.810671 3.530615 4.759408 7.313364 36 37 38 39 40 36 H 0.000000 37 H 5.551033 0.000000 38 H 6.588294 2.281631 0.000000 39 H 8.308036 4.709005 2.455034 0.000000 40 H 6.576225 6.321215 4.955651 4.301343 0.000000 41 H 4.178572 4.774400 4.294949 4.954977 2.477020 42 H 2.494138 7.495602 8.824361 10.685782 8.981253 43 H 3.216505 6.968616 8.502531 10.573049 9.570830 41 42 43 41 H 0.000000 42 H 6.641928 0.000000 43 H 7.200020 1.777195 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248867 0.0642543 0.0618848 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8975275839 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8634104609 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000001 -0.000002 -0.000005 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1312. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2032 757. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1134. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3429 2685. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005526 A.U. after 5 cycles NFock= 5 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 -0.000003874 -0.000004368 0.000001428 2 9 0.000000054 -0.000003569 -0.000000121 3 9 -0.000001149 0.000000254 0.000000131 4 8 0.000002509 -0.000007935 -0.000011745 5 1 -0.000000794 0.000004127 0.000010468 6 7 0.000004230 0.000011873 -0.000010218 7 7 -0.000002324 -0.000002019 0.000003518 8 7 -0.000001344 0.000002497 -0.000010504 9 7 0.000000836 0.000002234 0.000002998 10 7 -0.000002678 0.000000987 0.000003156 11 6 0.000002177 -0.000001713 0.000014806 12 6 -0.000000660 -0.000001104 0.000002431 13 6 0.000002438 -0.000000342 -0.000001170 14 6 0.000000197 0.000013548 0.000003358 15 6 -0.000000374 -0.000008624 -0.000011373 16 6 0.000001066 0.000006001 0.000001243 17 6 -0.000003276 -0.000003811 -0.000001095 18 6 -0.000003799 -0.000003200 0.000002009 19 6 0.000002811 0.000009844 -0.000005565 20 6 -0.000002932 -0.000006336 0.000007051 21 6 0.000002810 -0.000001399 0.000007174 22 6 0.000004062 0.000001013 -0.000002568 23 6 0.000004387 -0.000000788 -0.000002296 24 6 -0.000001091 -0.000000609 0.000000535 25 6 -0.000000047 0.000001767 -0.000000651 26 6 0.000001688 -0.000004054 -0.000003588 27 6 -0.000002156 0.000000752 0.000006759 28 6 -0.000000558 -0.000003597 -0.000003023 29 6 -0.000001298 0.000005477 0.000002574 30 6 -0.000000303 -0.000004576 -0.000001291 31 6 0.000000288 -0.000004486 -0.000003008 32 1 0.000001677 0.000001935 0.000001535 33 1 -0.000001112 0.000001464 0.000001490 34 1 0.000001342 -0.000000979 -0.000000802 35 1 -0.000000957 -0.000003003 0.000000435 36 1 -0.000002482 0.000001555 -0.000001434 37 1 0.000003099 -0.000000425 -0.000000870 38 1 0.000001024 0.000000839 0.000000946 39 1 0.000001211 -0.000001007 -0.000001616 40 1 -0.000001974 -0.000002436 -0.000000899 41 1 -0.000001792 -0.000000080 0.000000382 42 1 -0.000000826 0.000000988 0.000000203 43 1 -0.000000109 0.000003303 -0.000000794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014806 RMS 0.000004116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011109 RMS 0.000002142 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= -6.16D-09 DEPred=-5.58D-09 R= 1.10D+00 Trust test= 1.10D+00 RLast= 5.68D-04 DXMaxT set to 1.85D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00170 0.00296 0.00801 0.01086 0.01099 Eigenvalues --- 0.01294 0.01453 0.01511 0.01677 0.01788 Eigenvalues --- 0.01842 0.01876 0.01932 0.02092 0.02099 Eigenvalues --- 0.02100 0.02151 0.02158 0.02187 0.02187 Eigenvalues --- 0.02195 0.02213 0.02216 0.02217 0.02350 Eigenvalues --- 0.02393 0.02416 0.02448 0.02499 0.02540 Eigenvalues --- 0.02614 0.02942 0.03253 0.04450 0.04733 Eigenvalues --- 0.05061 0.05573 0.05821 0.06607 0.06646 Eigenvalues --- 0.07437 0.08523 0.09194 0.10147 0.12177 Eigenvalues --- 0.12984 0.15484 0.15857 0.15948 0.15987 Eigenvalues --- 0.15999 0.16002 0.16007 0.16030 0.16091 Eigenvalues --- 0.16760 0.17381 0.17891 0.20374 0.20974 Eigenvalues --- 0.22010 0.22680 0.22796 0.22931 0.23632 Eigenvalues --- 0.23912 0.24051 0.24454 0.24675 0.24890 Eigenvalues --- 0.25002 0.25009 0.25777 0.25827 0.27046 Eigenvalues --- 0.29118 0.30032 0.30539 0.31247 0.33115 Eigenvalues --- 0.33327 0.33610 0.34461 0.34944 0.35000 Eigenvalues --- 0.35123 0.35144 0.35225 0.35327 0.35394 Eigenvalues --- 0.35416 0.35434 0.35576 0.35744 0.35789 Eigenvalues --- 0.35954 0.36010 0.37167 0.40270 0.41548 Eigenvalues --- 0.41955 0.42560 0.45317 0.45834 0.46415 Eigenvalues --- 0.46692 0.47843 0.48453 0.49127 0.49953 Eigenvalues --- 0.50392 0.51264 0.51723 0.52122 0.54253 Eigenvalues --- 0.55508 0.56336 0.57378 0.57826 0.60400 Eigenvalues --- 0.64274 0.73358 1.28553 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.34799260D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70491511D-03 Quartic linear search produced a step of 0.12766. Iteration 1 RMS(Cart)= 0.00012366 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29315 0.00000 0.00000 0.00001 0.00001 3.29316 R2 3.24036 -0.00000 -0.00000 -0.00001 -0.00001 3.24035 R3 2.53644 0.00000 -0.00000 -0.00001 -0.00001 2.53643 R4 2.55231 -0.00000 0.00000 0.00001 0.00001 2.55232 R5 1.84799 -0.00001 -0.00000 -0.00002 -0.00002 1.84797 R6 2.60107 0.00001 0.00000 0.00000 0.00001 2.60108 R7 2.55979 0.00001 0.00000 0.00001 0.00001 2.55981 R8 2.49878 -0.00000 -0.00000 -0.00000 -0.00000 2.49878 R9 2.55998 -0.00001 0.00000 -0.00000 0.00000 2.55998 R10 2.49656 -0.00000 -0.00000 -0.00001 -0.00001 2.49655 R11 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R12 2.74551 -0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 2.45931 0.00000 0.00000 0.00000 0.00000 2.45932 R14 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R15 2.19162 0.00000 0.00000 0.00000 0.00000 2.19162 R16 2.04127 -0.00000 -0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86813 -0.00000 0.00000 0.00001 0.00001 2.86814 R19 2.05310 -0.00000 -0.00000 -0.00001 -0.00001 2.05309 R20 2.06556 -0.00000 -0.00000 -0.00001 -0.00001 2.06556 R21 2.96611 -0.00000 -0.00000 -0.00002 -0.00002 2.96609 R22 2.77783 0.00000 -0.00000 -0.00001 -0.00001 2.77782 R23 2.79753 -0.00000 -0.00000 -0.00002 -0.00002 2.79752 R24 2.77887 -0.00000 -0.00000 -0.00001 -0.00001 2.77886 R25 2.99248 0.00000 0.00000 0.00004 0.00004 2.99253 R26 2.54414 -0.00000 0.00000 0.00000 0.00000 2.54415 R27 2.04474 -0.00000 -0.00000 -0.00000 -0.00000 2.04474 R28 2.73955 0.00000 0.00000 -0.00000 -0.00000 2.73955 R29 2.55017 0.00001 0.00000 0.00001 0.00001 2.55018 R30 2.05678 -0.00000 -0.00000 -0.00000 -0.00000 2.05678 R31 2.52313 0.00000 -0.00000 0.00001 0.00001 2.52314 R32 2.79138 -0.00000 -0.00000 -0.00000 -0.00000 2.79138 R33 2.05065 -0.00000 -0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04104 -0.00000 -0.00000 -0.00000 -0.00000 2.04104 R36 2.78901 0.00000 0.00000 0.00000 0.00000 2.78902 R37 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R38 2.64533 -0.00000 0.00000 0.00000 0.00000 2.64534 R39 2.61821 0.00000 -0.00000 0.00000 0.00000 2.61821 R40 2.04919 -0.00000 -0.00000 -0.00000 -0.00001 2.04918 R41 2.64485 -0.00000 0.00000 -0.00000 0.00000 2.64485 R42 2.04842 -0.00000 -0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R44 2.71269 -0.00000 -0.00000 -0.00000 -0.00000 2.71269 R45 2.61927 0.00000 -0.00000 0.00000 -0.00000 2.61927 R46 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R47 2.04724 -0.00000 -0.00000 -0.00000 -0.00000 2.04723 A1 1.55370 -0.00000 0.00000 -0.00000 0.00000 1.55370 A2 1.86580 -0.00000 0.00000 -0.00001 -0.00001 1.86579 A3 1.79395 -0.00001 0.00000 -0.00001 -0.00001 1.79394 A4 1.79326 -0.00001 0.00000 -0.00001 -0.00001 1.79325 A5 1.90960 0.00001 -0.00000 0.00001 0.00001 1.90960 A6 2.09552 -0.00001 -0.00000 -0.00002 -0.00002 2.09550 A7 2.27783 0.00000 0.00000 0.00001 0.00001 2.27784 A8 1.94999 -0.00000 -0.00000 -0.00000 -0.00000 1.94999 A9 2.00105 0.00001 -0.00000 0.00001 0.00001 2.00106 A10 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A11 2.12380 -0.00000 0.00000 -0.00001 -0.00001 2.12379 A12 1.92689 0.00000 0.00000 -0.00000 -0.00000 1.92689 A13 2.21212 0.00000 0.00000 0.00001 0.00001 2.21214 A14 2.14416 -0.00000 -0.00000 -0.00001 -0.00001 2.14415 A15 1.92603 -0.00000 -0.00000 -0.00001 -0.00001 1.92601 A16 1.88852 0.00000 0.00000 0.00001 0.00001 1.88853 A17 1.90492 0.00000 0.00000 0.00000 0.00000 1.90493 A18 1.96016 0.00000 0.00000 0.00000 0.00000 1.96016 A19 1.87680 0.00000 -0.00000 -0.00000 -0.00001 1.87679 A20 1.90688 -0.00000 -0.00000 0.00000 0.00000 1.90688 A21 1.97488 -0.00000 -0.00000 -0.00001 -0.00001 1.97487 A22 2.00862 0.00000 -0.00000 -0.00002 -0.00002 2.00861 A23 2.00636 0.00000 -0.00000 0.00000 -0.00000 2.00636 A24 2.11608 -0.00000 0.00000 -0.00000 0.00000 2.11608 A25 2.10957 -0.00000 0.00000 0.00002 0.00002 2.10959 A26 2.02922 0.00000 0.00000 0.00001 0.00001 2.02923 A27 2.16578 -0.00000 0.00000 0.00001 0.00001 2.16579 A28 1.94793 -0.00000 -0.00000 0.00000 0.00000 1.94793 A29 2.07588 0.00000 -0.00000 0.00001 0.00001 2.07589 A30 2.09374 -0.00000 -0.00000 -0.00003 -0.00003 2.09371 A31 2.09936 0.00000 0.00000 0.00001 0.00001 2.09937 A32 2.08174 -0.00000 -0.00000 -0.00000 -0.00001 2.08173 A33 2.10196 -0.00000 -0.00000 -0.00000 -0.00000 2.10196 A34 2.10947 -0.00000 0.00000 0.00000 0.00000 2.10947 A35 2.07598 0.00000 0.00000 0.00001 0.00001 2.07599 A36 2.08155 -0.00000 -0.00000 -0.00001 -0.00001 2.08154 A37 2.03162 0.00000 0.00000 0.00002 0.00002 2.03164 A38 2.06488 -0.00000 -0.00000 -0.00001 -0.00002 2.06487 A39 2.17066 -0.00000 0.00000 -0.00000 -0.00000 2.17066 A40 2.13439 -0.00001 -0.00000 -0.00004 -0.00004 2.13435 A41 2.06300 -0.00000 -0.00000 -0.00001 -0.00001 2.06299 A42 2.11822 -0.00000 -0.00000 -0.00002 -0.00002 2.11820 A43 2.09605 0.00000 0.00000 0.00003 0.00003 2.09608 A44 2.19265 0.00000 -0.00000 0.00001 0.00000 2.19266 A45 2.02850 -0.00000 0.00000 0.00001 0.00001 2.02851 A46 2.13347 0.00000 0.00000 0.00001 0.00001 2.13348 A47 1.92958 -0.00000 0.00000 -0.00001 -0.00001 1.92957 A48 1.94414 -0.00000 -0.00000 -0.00000 -0.00000 1.94413 A49 1.99225 -0.00000 -0.00000 -0.00000 -0.00000 1.99225 A50 2.19584 0.00000 -0.00000 0.00001 0.00001 2.19585 A51 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09500 A52 1.93208 0.00000 -0.00000 0.00000 0.00000 1.93208 A53 2.10285 -0.00000 0.00000 -0.00000 0.00000 2.10285 A54 2.24820 -0.00000 -0.00000 -0.00000 -0.00001 2.24819 A55 1.99671 -0.00000 0.00000 -0.00000 -0.00000 1.99671 A56 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A57 2.20878 0.00000 -0.00000 -0.00000 -0.00000 2.20878 A58 2.11890 0.00000 -0.00000 -0.00000 -0.00000 2.11890 A59 2.08757 0.00000 0.00000 0.00000 0.00000 2.08757 A60 2.07671 -0.00000 0.00000 -0.00000 -0.00000 2.07671 A61 2.10775 0.00000 -0.00000 0.00000 -0.00000 2.10775 A62 2.10185 0.00000 0.00000 0.00000 0.00001 2.10186 A63 2.07352 -0.00000 -0.00000 -0.00000 -0.00000 2.07351 A64 2.08904 -0.00000 -0.00000 -0.00000 -0.00000 2.08903 A65 2.09975 -0.00000 -0.00000 -0.00000 -0.00000 2.09975 A66 2.09438 0.00000 0.00000 0.00001 0.00001 2.09439 A67 2.09603 0.00000 0.00000 0.00001 0.00001 2.09603 A68 2.09272 -0.00000 -0.00000 -0.00000 -0.00000 2.09271 A69 2.09443 -0.00000 -0.00000 -0.00000 -0.00000 2.09443 A70 2.08933 -0.00000 -0.00000 -0.00001 -0.00001 2.08932 A71 2.09416 0.00000 0.00000 0.00001 0.00001 2.09416 A72 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A73 2.10748 0.00000 0.00000 0.00000 0.00000 2.10749 A74 2.07889 -0.00000 0.00000 0.00000 0.00000 2.07889 A75 2.09681 -0.00000 -0.00000 -0.00000 -0.00001 2.09681 A76 3.14122 0.00000 0.00000 0.00002 0.00002 3.14124 A77 3.14163 -0.00000 -0.00002 0.00001 -0.00001 3.14162 D1 0.00774 -0.00000 0.00001 -0.00003 -0.00002 0.00772 D2 3.13440 -0.00000 0.00000 -0.00001 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D21 -2.99351 0.00000 -0.00001 -0.00007 -0.00008 -2.99359 D22 1.21634 -0.00000 -0.00001 -0.00008 -0.00009 1.21625 D23 2.27263 0.00000 -0.00000 -0.00007 -0.00007 2.27256 D24 0.12161 0.00000 -0.00000 -0.00007 -0.00007 0.12154 D25 -1.95172 -0.00000 -0.00001 -0.00008 -0.00008 -1.95180 D26 -0.00443 0.00000 -0.00000 0.00001 0.00001 -0.00442 D27 -3.13204 0.00000 -0.00000 -0.00001 -0.00001 -3.13204 D28 -0.00260 0.00000 -0.00000 0.00002 0.00001 -0.00259 D29 -3.13471 0.00000 0.00000 -0.00000 -0.00000 -3.13471 D30 1.17081 -0.00000 0.00001 0.00002 0.00003 1.17084 D31 -1.32517 0.00000 0.00001 0.00007 0.00007 -1.32510 D32 -2.63040 -0.00000 0.00000 0.00003 0.00004 -2.63036 D33 -3.00363 -0.00000 0.00001 0.00003 0.00004 -3.00359 D34 0.78358 0.00000 0.00001 0.00007 0.00008 0.78366 D35 -0.52165 -0.00000 0.00001 0.00004 0.00004 -0.52161 D36 -0.90523 -0.00000 0.00001 0.00003 0.00004 -0.90520 D37 2.88198 0.00000 0.00001 0.00007 0.00008 2.88206 D38 1.57675 -0.00000 0.00000 0.00004 0.00004 1.57679 D39 -0.03492 0.00000 -0.00000 0.00002 0.00001 -0.03491 D40 -2.58456 0.00000 -0.00001 -0.00003 -0.00004 -2.58460 D41 2.44953 -0.00000 -0.00000 -0.00003 -0.00003 2.44951 D42 -0.10010 -0.00000 -0.00001 -0.00007 -0.00008 -0.10018 D43 0.07796 -0.00000 -0.00000 0.00001 0.00001 0.07798 D44 2.67098 0.00000 -0.00000 0.00004 0.00003 2.67101 D45 -2.39299 -0.00000 0.00000 0.00001 0.00001 -2.39299 D46 0.20002 0.00000 0.00000 0.00003 0.00003 0.20005 D47 -2.89965 0.00000 -0.00001 -0.00001 -0.00001 -2.89966 D48 0.25891 0.00000 -0.00001 -0.00002 -0.00003 0.25888 D49 -0.27823 0.00000 0.00000 0.00003 0.00004 -0.27820 D50 2.88032 0.00000 0.00000 0.00002 0.00002 2.88035 D51 2.27678 -0.00000 -0.00001 -0.00000 -0.00001 2.27676 D52 -0.84786 -0.00000 -0.00001 -0.00002 -0.00002 -0.84788 D53 0.06504 0.00000 0.00000 -0.00000 0.00000 0.06504 D54 3.09156 0.00000 0.00001 -0.00000 0.00001 3.09157 D55 -2.50826 -0.00000 -0.00001 -0.00005 -0.00005 -2.50831 D56 0.51827 -0.00000 -0.00000 -0.00005 -0.00005 0.51822 D57 1.22667 -0.00000 0.00000 -0.00002 -0.00002 1.22665 D58 -2.02998 -0.00000 0.00001 -0.00002 -0.00002 -2.03000 D59 -0.22252 0.00000 0.00000 0.00001 0.00001 -0.22250 D60 -2.56458 0.00000 0.00000 0.00002 0.00002 -2.56456 D61 2.28304 0.00000 -0.00001 -0.00002 -0.00002 2.28302 D62 -0.05902 0.00000 -0.00001 -0.00001 -0.00002 -0.05904 D63 3.13258 -0.00000 -0.00000 -0.00002 -0.00002 3.13256 D64 -0.20336 0.00000 -0.00000 -0.00001 -0.00001 -0.20337 D65 -0.02617 0.00000 -0.00000 -0.00000 -0.00000 -0.02617 D66 2.92108 0.00000 -0.00000 0.00000 0.00000 2.92108 D67 -2.83581 0.00000 0.00000 0.00002 0.00002 -2.83579 D68 0.48867 0.00000 0.00000 -0.00001 -0.00001 0.48866 D69 0.49637 0.00000 0.00000 0.00001 0.00002 0.49639 D70 -2.46233 0.00000 0.00000 -0.00002 -0.00002 -2.46234 D71 -0.26145 -0.00000 -0.00000 -0.00004 -0.00004 -0.26149 D72 2.68491 -0.00000 -0.00000 -0.00000 -0.00001 2.68491 D73 2.76689 0.00000 0.00001 0.00005 0.00006 2.76695 D74 -0.25592 0.00000 0.00000 0.00005 0.00006 -0.25587 D75 -0.07087 -0.00000 -0.00001 -0.00012 -0.00014 -0.07100 D76 3.05499 -0.00000 -0.00002 -0.00010 -0.00012 3.05487 D77 1.26081 -0.00000 -0.00002 -0.00013 -0.00015 1.26066 D78 -1.89652 -0.00000 -0.00002 -0.00011 -0.00013 -1.89665 D79 -2.68608 -0.00000 -0.00002 -0.00014 -0.00016 -2.68624 D80 0.43977 -0.00000 -0.00002 -0.00012 -0.00014 0.43963 D81 0.00838 -0.00000 0.00001 -0.00004 -0.00003 0.00835 D82 3.13965 -0.00000 0.00000 -0.00002 -0.00001 3.13964 D83 -3.12114 -0.00000 0.00000 -0.00002 -0.00002 -3.12116 D84 0.01013 -0.00000 -0.00000 0.00000 -0.00000 0.01013 D85 -2.95268 0.00000 -0.00001 -0.00001 -0.00002 -2.95270 D86 0.18944 -0.00000 -0.00001 -0.00002 -0.00002 0.18941 D87 0.19966 -0.00000 -0.00000 -0.00003 -0.00004 0.19962 D88 -2.94141 -0.00000 -0.00000 -0.00004 -0.00004 -2.94145 D89 -3.13218 -0.00000 0.00000 -0.00000 -0.00000 -3.13219 D90 0.02202 -0.00000 -0.00000 -0.00001 -0.00001 0.02201 D91 0.00889 -0.00000 -0.00000 -0.00000 -0.00000 0.00889 D92 -3.12010 -0.00000 -0.00000 -0.00000 -0.00000 -3.12010 D93 3.13414 0.00000 -0.00000 0.00000 0.00000 3.13415 D94 -0.00646 0.00000 0.00000 0.00001 0.00001 -0.00645 D95 -0.00694 0.00000 0.00000 0.00000 0.00000 -0.00694 D96 3.13565 0.00000 0.00000 0.00001 0.00001 3.13566 D97 -0.00478 -0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14008 0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D99 3.12441 0.00000 0.00000 0.00000 0.00000 3.12441 D100 -0.01089 0.00000 0.00000 0.00000 0.00000 -0.01089 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13394 0.00000 0.00000 0.00000 0.00000 3.13394 D104 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D105 0.00330 -0.00000 -0.00000 -0.00000 -0.00000 0.00330 D106 -3.14001 -0.00000 -0.00000 -0.00000 -0.00000 -3.14001 D107 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00186 D109 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D110 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D111 -3.13895 -0.00000 -0.00000 -0.00000 -0.00000 -3.13895 D112 0.00164 -0.00000 -0.00000 -0.00001 -0.00001 0.00163 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000492 0.000006 NO RMS Displacement 0.000124 0.000004 NO Predicted change in Energy=-2.045186D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695612 5.257201 7.294787 2 9 0 -1.100828 8.022952 3.891480 3 9 0 3.912876 9.708327 3.997354 4 8 0 3.114828 5.640129 4.847936 5 1 0 3.295183 5.419626 3.912443 6 7 0 5.250358 7.453892 0.932439 7 7 0 4.383715 6.031024 2.448210 8 7 0 4.971984 7.081425 3.069308 9 7 0 2.056655 7.510291 8.469244 10 7 0 -0.505039 9.396346 15.391661 11 6 0 4.574534 6.304179 1.169802 12 6 0 5.477589 7.916486 2.150159 13 6 0 4.954558 7.172517 4.519202 14 6 0 3.552161 6.930039 5.046525 15 6 0 2.440655 8.033219 4.940907 16 6 0 1.079903 7.561512 4.598304 17 6 0 0.133684 8.439013 4.214646 18 6 0 0.374218 9.858800 4.381982 19 6 0 1.662672 10.258048 4.341621 20 6 0 2.679215 9.399481 4.452218 21 6 0 3.099025 7.552705 6.298614 22 6 0 2.318617 6.883420 7.359250 23 6 0 1.041837 5.476838 8.864692 24 6 0 1.332682 6.725869 9.338971 25 6 0 0.939181 7.282734 10.647899 26 6 0 0.403261 6.470640 11.655054 27 6 0 0.027990 7.009319 12.875138 28 6 0 0.191001 8.379838 13.107463 29 6 0 0.732028 9.200584 12.112064 30 6 0 1.101789 8.651066 10.894500 31 6 0 -0.193940 8.942302 14.370831 32 1 0 4.213348 5.649994 0.389800 33 1 0 5.989106 8.831404 2.408483 34 1 0 0.850574 6.506847 4.674984 35 1 0 -0.454604 10.488819 4.699384 36 1 0 3.738586 8.328230 6.707371 37 1 0 0.478599 4.686763 9.339139 38 1 0 0.285642 5.404406 11.496337 39 1 0 -0.384770 6.373577 13.650033 40 1 0 0.858881 10.261665 12.294411 41 1 0 1.521360 9.280214 10.118757 42 1 0 5.338729 8.148457 4.802624 43 1 0 5.601546 6.395798 4.934971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201149 0.000000 3 F 5.966729 5.290456 0.000000 4 O 2.854451 4.936032 4.232092 0.000000 5 H 3.745031 5.109076 4.333787 0.977904 0.000000 6 N 7.611908 7.029745 4.032994 4.814700 4.103825 7 N 5.595893 6.010909 4.017971 2.742546 1.924238 8 N 5.649521 6.200120 2.980536 2.947860 2.506814 9 N 2.566343 5.584661 5.317397 4.210832 5.164229 10 N 9.356001 11.597212 12.224792 11.763620 12.729039 11 C 6.848343 6.524680 4.474490 4.012526 3.152975 12 C 6.916816 6.805814 3.011835 4.247639 3.755377 13 C 4.689674 6.146948 2.790655 2.416792 2.488837 14 C 3.361525 4.917204 2.991614 1.376432 1.906181 15 C 3.715121 3.693711 2.421510 2.487977 2.935783 16 C 3.599995 2.338400 3.604954 2.809795 3.156825 17 C 4.695830 1.342223 3.992576 4.137877 4.382134 18 C 5.604037 2.405554 3.562679 5.052251 5.334676 19 C 5.807818 3.582627 2.341822 4.867267 5.124414 20 C 5.119195 4.061771 1.350632 3.805138 4.063252 21 C 2.869019 4.863558 3.256510 2.400555 3.206605 22 C 1.742665 5.001657 4.671627 2.913146 3.869993 23 C 1.714720 5.983857 7.059698 4.523084 5.441104 24 C 2.543107 6.105699 6.639678 4.952199 5.916493 25 C 3.989778 7.096390 7.678288 6.408679 7.374841 26 C 4.706861 8.058849 9.024433 7.374226 8.331619 27 C 6.082039 9.110861 10.059424 8.708572 9.671172 28 C 6.767712 9.312923 9.930323 9.180118 10.146289 29 C 6.299597 8.504362 8.730642 8.433394 9.386117 30 C 4.982859 7.368062 7.522675 7.048334 8.000144 31 C 8.198828 10.558619 11.183101 10.608385 11.574156 32 H 7.360172 6.792140 5.438271 4.591494 3.647617 33 H 7.421927 7.288349 2.757578 4.939295 4.599929 34 H 3.023090 2.592378 4.481780 2.430630 2.782019 35 H 6.223293 2.674101 4.491869 6.022683 6.354282 36 H 3.734973 5.607349 3.046184 3.327530 4.058103 37 H 2.446609 6.580405 8.095988 5.294292 6.157862 38 H 4.434265 8.161674 9.376316 7.229184 8.159228 39 H 6.779634 9.922829 11.079916 9.500635 10.453360 40 H 7.123273 8.914120 8.858568 9.049745 9.981898 41 H 4.918313 6.872813 6.585909 6.600827 7.521231 42 H 5.276604 6.504908 2.261572 3.352536 3.523496 43 H 4.703345 6.975551 3.834525 2.600456 2.705140 6 7 8 9 10 6 N 0.000000 7 N 2.252373 0.000000 8 N 2.186877 1.354683 0.000000 9 N 8.185741 6.622409 6.151616 0.000000 10 N 15.683329 14.239320 13.681996 7.618355 0.000000 11 C 1.354592 1.321117 2.090502 7.815131 15.415084 12 C 1.322297 2.200082 1.340820 7.197126 14.605451 13 C 3.609923 2.432669 1.452858 4.910678 12.367820 14 C 4.481517 2.872447 2.438894 3.779978 11.382679 15 C 4.929286 3.741364 3.288833 3.587489 10.943194 16 C 5.553633 4.228531 4.209110 3.992599 11.062333 17 C 6.158222 5.194370 5.154027 4.760456 11.236108 18 C 6.438918 5.870895 5.529591 5.005177 11.054410 19 C 5.688348 5.371854 4.760385 4.974199 11.293577 20 C 4.773357 4.274093 3.541555 4.482534 11.393458 21 C 5.782200 4.334923 3.762778 2.408312 9.953481 22 C 7.086920 5.395324 5.048085 1.301414 8.877357 23 C 9.194620 7.255792 7.183817 2.306766 7.768957 24 C 9.303117 7.567973 7.258073 1.376910 6.866128 25 C 10.630414 8.981453 8.587145 2.459078 5.390399 26 C 11.808286 10.040083 9.744811 3.736840 4.831873 27 C 13.042194 11.342408 10.981920 4.876305 3.509260 28 C 13.216871 11.692539 11.194116 5.074431 2.595249 29 C 12.184017 10.806064 10.209775 4.228696 3.510614 30 C 10.857556 9.432682 8.869939 2.845172 4.833404 31 C 14.575532 13.098831 12.564794 6.476462 1.159755 32 H 2.150325 2.100300 3.131180 8.566764 16.166452 33 H 2.149882 3.228155 2.129238 7.344545 14.527766 34 H 5.853344 4.203334 4.460309 4.105843 11.181863 35 H 7.479789 6.953348 6.611758 5.421245 10.748062 36 H 6.033221 4.881987 4.038725 2.569458 9.724511 37 H 10.054815 8.033797 8.076862 3.349521 7.731800 38 H 11.850938 9.952661 9.787186 4.090786 5.633321 39 H 13.952024 12.179353 11.880556 5.838943 3.490682 40 H 12.500523 11.281421 10.589338 4.861751 3.493138 41 H 10.081137 8.808383 8.150841 2.477915 5.650070 42 H 3.933009 3.307392 2.068199 4.962194 12.158724 43 H 4.154896 2.792876 2.084978 5.128297 12.475417 11 12 13 14 15 11 C 0.000000 12 C 2.091923 0.000000 13 C 3.480935 2.537601 0.000000 14 C 4.057823 3.615147 1.517756 0.000000 15 C 4.665216 4.126120 2.690418 1.569588 0.000000 16 C 5.054498 5.045697 3.894936 2.590698 1.480382 17 C 5.792214 5.752605 4.993755 3.828186 2.452395 18 C 6.371505 5.898984 5.311728 4.372480 2.813415 19 C 5.845721 4.983875 4.515368 3.891362 2.431926 20 C 4.893606 3.915309 3.184499 2.685773 1.470509 21 C 5.480936 4.795788 2.598817 1.469957 1.583577 22 C 6.613164 6.179074 3.885567 2.621545 2.680544 23 C 8.507395 8.409086 6.088349 4.794989 4.887522 24 C 8.799020 8.383129 6.045465 4.836617 4.720142 25 C 10.198415 9.654552 7.327777 6.190916 5.948732 26 C 11.285732 10.871169 8.492781 7.334799 7.188352 27 C 12.577089 12.064255 9.701513 8.585642 8.355917 28 C 12.885320 12.174778 9.894813 8.853137 8.477838 29 C 11.953540 11.108952 8.921568 7.939167 7.463756 30 C 10.589504 9.805648 7.594364 6.570013 6.133480 31 C 14.281638 13.511601 11.255832 10.248178 9.833158 32 H 1.080193 3.135946 4.463119 4.874502 5.434590 33 H 3.149954 1.079563 2.877035 4.063638 4.431904 34 H 5.118129 5.456289 4.160537 2.759657 2.220109 35 H 7.433800 6.950277 6.347390 5.370250 3.804054 36 H 5.954851 4.895084 2.757234 2.179014 2.211798 37 H 9.280668 9.332869 7.031712 5.736341 5.864544 38 H 11.217910 10.982618 8.579359 7.389031 7.384335 39 H 13.429657 12.999805 10.607488 9.477839 9.305178 40 H 12.378396 11.390267 9.315110 8.419343 7.844871 41 H 9.912742 9.000559 6.898133 5.947690 5.404650 42 H 4.145208 2.666208 1.086450 2.176202 2.903659 43 H 3.903799 3.175380 1.093046 2.120810 3.559833 16 17 18 19 20 16 C 0.000000 17 C 1.346304 0.000000 18 C 2.412949 1.449708 0.000000 19 C 2.770707 2.379667 1.349497 0.000000 20 C 2.440752 2.731056 2.351365 1.335189 0.000000 21 C 2.639695 3.731181 4.051682 3.634806 2.644995 22 C 3.101136 4.133079 4.636561 4.574326 3.861531 23 C 4.748619 5.587678 6.304125 6.610868 6.126831 24 C 4.820386 5.534543 5.941856 6.128514 5.730768 25 C 6.057650 6.585784 6.798310 7.010355 6.774569 26 C 7.172557 7.701094 8.023594 8.331680 8.101785 27 C 8.361663 8.778343 8.965105 9.276170 9.148084 28 C 8.594509 8.893199 8.851831 9.084793 9.063340 29 C 7.698322 7.956583 7.766302 7.897095 7.905968 30 C 6.389812 6.752973 6.663399 6.770318 6.674683 31 C 9.951459 10.173924 10.046884 10.284126 10.336484 32 H 5.584253 6.249139 6.956327 6.584604 5.737199 33 H 5.523424 6.140209 6.039636 4.948774 3.931277 34 H 1.082030 2.111660 3.398287 3.852550 3.429414 35 H 3.306669 2.186952 1.088400 2.159654 3.326946 36 H 3.479168 4.384206 4.366812 3.691935 2.712113 37 H 5.576851 6.360721 7.164794 7.577363 7.136835 38 H 7.270957 7.890180 8.394255 8.754656 8.444490 39 H 9.246094 9.672712 9.930741 10.292117 10.155979 40 H 8.159028 8.314480 7.937489 7.993307 8.096725 41 H 5.798640 6.123054 5.878885 5.861009 5.784852 42 H 4.303934 5.246202 5.267692 4.263366 2.959875 43 H 4.681611 5.881421 6.294691 5.548312 4.218433 21 22 23 24 25 21 C 0.000000 22 C 1.477135 0.000000 23 C 3.889216 2.423839 0.000000 24 C 3.612118 2.217248 1.367337 0.000000 25 C 4.863547 3.588525 2.540005 1.475884 0.000000 26 C 6.093395 4.721537 3.030106 2.508626 1.400382 27 C 7.278542 5.973930 4.411356 3.779820 2.421904 28 C 7.449911 6.309356 5.210800 4.270899 2.795151 29 C 6.489559 5.520486 4.950525 3.764976 2.421744 30 C 5.130060 4.135606 3.768214 2.485833 1.399852 31 C 8.828096 7.727497 6.622247 5.706379 4.230645 32 H 6.306831 7.326976 9.050539 9.462738 10.891033 33 H 5.012062 6.463530 8.798365 8.610879 9.787139 34 H 2.964040 3.082571 4.318698 4.693951 6.023750 35 H 4.879199 5.269207 6.686485 6.235379 6.899743 36 H 1.085153 2.128082 4.478496 3.909125 4.945451 37 H 4.932043 3.482949 1.080072 2.210749 2.943476 38 H 6.288611 4.841070 2.739093 2.738025 2.162192 39 H 8.220130 6.866018 5.073346 4.653924 3.404736 40 H 6.950272 6.156232 5.889908 4.632598 3.404626 41 H 4.479599 3.741006 4.033397 2.677376 2.146823 42 H 2.758475 4.154242 6.488546 6.216962 7.367003 43 H 3.075803 4.110051 6.089182 6.142260 7.427102 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408232 1.399596 0.000000 29 C 2.787390 2.424787 1.398983 0.000000 30 C 2.412601 2.787705 2.408382 1.386058 0.000000 31 C 3.720377 2.454134 1.435494 2.454823 3.721372 32 H 11.920410 13.238151 13.615075 12.733333 11.359444 33 H 11.057756 12.182190 12.177443 11.042312 9.794431 34 H 6.994483 8.256612 8.663131 7.910780 6.583553 35 H 8.078555 8.898470 8.692548 7.616789 6.646741 36 H 6.249369 7.317745 7.317732 6.245887 4.958727 37 H 2.924270 4.254479 5.284106 5.303576 4.303860 38 H 1.084380 2.131483 3.384949 3.871608 3.401338 39 H 2.147174 1.083976 2.156613 3.406546 3.871663 40 H 3.871465 3.406666 2.156012 1.084082 2.147739 41 H 3.391764 3.871014 3.393066 2.145381 1.083349 42 H 8.609862 9.729700 9.773586 8.703826 7.437421 43 H 8.496310 9.720451 10.000001 9.115355 7.800643 31 32 33 34 35 31 C 0.000000 32 H 15.024404 0.000000 33 H 13.466259 4.165305 0.000000 34 H 10.051463 5.514095 6.078248 0.000000 35 H 9.797783 7.986020 7.036806 4.190488 0.000000 36 H 8.635419 6.878230 4.878367 3.973493 5.126694 37 H 6.624185 9.745093 9.776387 5.020500 7.487460 38 H 4.583603 11.783138 11.263343 6.932920 8.520433 39 H 2.674755 14.053471 13.154455 9.060649 9.851610 40 H 2.675943 13.199989 11.229267 8.494375 7.711114 41 H 4.597453 10.727437 8.922472 6.146234 5.893621 42 H 11.081119 5.194403 2.573192 4.780661 6.249052 43 H 11.362561 4.810603 3.530655 4.759376 7.313363 36 37 38 39 40 36 H 0.000000 37 H 5.551036 0.000000 38 H 6.588305 2.281610 0.000000 39 H 8.308026 4.708986 2.455026 0.000000 40 H 6.576161 6.321216 4.955652 4.301350 0.000000 41 H 4.178507 4.774405 4.294952 4.954976 2.477013 42 H 2.494161 7.495610 8.824358 10.685752 8.981178 43 H 3.216569 6.968650 8.502541 10.573021 9.570744 41 42 43 41 H 0.000000 42 H 6.641871 0.000000 43 H 7.199959 1.777190 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248843 0.0642535 0.0618848 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8967373451 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8626201694 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000086 0.000040 -0.000031 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2122. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1874 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2122. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2504 1730. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000000648 -0.000002882 0.000000876 2 9 -0.000001965 -0.000004058 -0.000000076 3 9 -0.000002856 -0.000000388 0.000001781 4 8 0.000002160 -0.000004470 -0.000002695 5 1 -0.000000069 0.000000454 0.000002418 6 7 0.000000888 0.000006014 -0.000007729 7 7 0.000004001 -0.000000251 0.000003015 8 7 -0.000003305 0.000002144 -0.000005262 9 7 -0.000000565 0.000000345 0.000002340 10 7 -0.000001451 -0.000001099 0.000000382 11 6 0.000000359 0.000002634 0.000007105 12 6 0.000002156 -0.000004059 0.000004312 13 6 -0.000002599 0.000001334 -0.000000701 14 6 0.000002962 0.000009913 0.000000578 15 6 -0.000001012 -0.000004190 -0.000004415 16 6 -0.000000870 0.000001967 0.000000093 17 6 0.000001991 -0.000000411 0.000000128 18 6 -0.000003245 -0.000003758 -0.000000443 19 6 -0.000000185 0.000004549 -0.000001391 20 6 0.000001289 -0.000001036 0.000000971 21 6 -0.000001274 -0.000002138 0.000005406 22 6 0.000001366 0.000000000 -0.000001230 23 6 0.000001987 0.000001650 -0.000002195 24 6 0.000001958 -0.000000051 0.000000446 25 6 0.000000401 0.000001694 0.000000108 26 6 0.000001622 -0.000000965 -0.000002736 27 6 -0.000000327 0.000002114 0.000002966 28 6 -0.000000177 -0.000003564 -0.000002338 29 6 -0.000002161 0.000000864 0.000002943 30 6 -0.000000868 -0.000005363 -0.000001839 31 6 -0.000001666 -0.000000936 0.000000625 32 1 0.000001601 0.000001703 -0.000000175 33 1 -0.000000986 0.000002571 0.000000052 34 1 0.000000776 -0.000001168 -0.000000896 35 1 -0.000001085 -0.000001621 0.000000475 36 1 -0.000001171 0.000002304 -0.000001059 37 1 0.000001966 -0.000001521 -0.000000654 38 1 0.000001057 -0.000001057 0.000000196 39 1 0.000000672 -0.000001279 -0.000000281 40 1 -0.000001971 -0.000001224 -0.000000301 41 1 -0.000001092 0.000000072 -0.000000601 42 1 -0.000000519 0.000003137 0.000000235 43 1 0.000001561 0.000002025 -0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009913 RMS 0.000002457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005639 RMS 0.000001226 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= -2.55D-09 DEPred=-2.05D-09 R= 1.25D+00 Trust test= 1.25D+00 RLast= 4.92D-04 DXMaxT set to 1.85D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00190 0.00260 0.00676 0.01082 0.01100 Eigenvalues --- 0.01271 0.01453 0.01503 0.01658 0.01788 Eigenvalues --- 0.01843 0.01888 0.01928 0.02090 0.02095 Eigenvalues --- 0.02100 0.02151 0.02158 0.02186 0.02187 Eigenvalues --- 0.02210 0.02215 0.02217 0.02272 0.02358 Eigenvalues --- 0.02376 0.02397 0.02497 0.02510 0.02554 Eigenvalues --- 0.02895 0.03012 0.03374 0.04362 0.04864 Eigenvalues --- 0.05074 0.05634 0.05839 0.06554 0.06729 Eigenvalues --- 0.07504 0.08450 0.09225 0.10204 0.12154 Eigenvalues --- 0.13006 0.15611 0.15855 0.15889 0.15993 Eigenvalues --- 0.16000 0.16002 0.16007 0.16059 0.16266 Eigenvalues --- 0.16829 0.17557 0.17813 0.20361 0.20741 Eigenvalues --- 0.21993 0.22701 0.22745 0.22904 0.23631 Eigenvalues --- 0.23929 0.24016 0.24468 0.24637 0.24875 Eigenvalues --- 0.25004 0.25028 0.25820 0.25899 0.27147 Eigenvalues --- 0.29178 0.30170 0.30499 0.31606 0.32871 Eigenvalues --- 0.33174 0.33390 0.34527 0.34822 0.34979 Eigenvalues --- 0.35087 0.35196 0.35233 0.35331 0.35400 Eigenvalues --- 0.35410 0.35442 0.35657 0.35675 0.35758 Eigenvalues --- 0.35963 0.36001 0.36871 0.40269 0.41664 Eigenvalues --- 0.41992 0.42544 0.43962 0.45821 0.46482 Eigenvalues --- 0.46878 0.47852 0.48110 0.49123 0.49979 Eigenvalues --- 0.50316 0.51215 0.51973 0.52823 0.54192 Eigenvalues --- 0.54788 0.56673 0.57240 0.58056 0.60760 Eigenvalues --- 0.64270 0.68071 1.28594 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.08500972D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89933891D-03 Quartic linear search produced a step of 0.26250. Iteration 1 RMS(Cart)= 0.00014185 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 0.00001 0.00001 3.29317 R2 3.24035 -0.00000 -0.00000 -0.00001 -0.00001 3.24034 R3 2.53643 0.00000 -0.00000 -0.00000 -0.00000 2.53643 R4 2.55232 -0.00000 0.00000 0.00000 0.00000 2.55233 R5 1.84797 -0.00000 -0.00000 -0.00001 -0.00001 1.84796 R6 2.60108 0.00001 0.00000 0.00001 0.00001 2.60109 R7 2.55981 0.00000 0.00000 0.00001 0.00001 2.55982 R8 2.49878 0.00000 -0.00000 0.00000 0.00000 2.49878 R9 2.55998 -0.00000 0.00000 -0.00000 -0.00000 2.55998 R10 2.49655 -0.00000 -0.00000 -0.00000 -0.00001 2.49654 R11 2.53378 -0.00000 -0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 -0.00000 -0.00000 0.00000 0.00000 2.74550 R13 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R14 2.60198 -0.00000 0.00000 -0.00000 0.00000 2.60198 R15 2.19162 0.00000 0.00000 0.00000 0.00000 2.19162 R16 2.04127 -0.00000 -0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 -0.00000 0.00000 0.00000 0.00001 2.86815 R19 2.05309 0.00000 -0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 0.00000 -0.00000 -0.00000 -0.00000 2.06555 R21 2.96609 -0.00000 -0.00000 -0.00002 -0.00002 2.96607 R22 2.77782 0.00000 -0.00000 -0.00000 -0.00001 2.77781 R23 2.79752 -0.00000 -0.00000 -0.00001 -0.00001 2.79750 R24 2.77886 -0.00000 -0.00000 -0.00001 -0.00001 2.77885 R25 2.99253 0.00000 0.00001 0.00003 0.00004 2.99257 R26 2.54415 -0.00000 0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 0.00000 -0.00000 -0.00000 -0.00000 2.04474 R28 2.73955 0.00000 -0.00000 0.00000 0.00000 2.73955 R29 2.55018 0.00000 0.00000 0.00001 0.00001 2.55019 R30 2.05678 -0.00000 -0.00000 -0.00000 -0.00000 2.05678 R31 2.52314 0.00000 0.00000 0.00001 0.00001 2.52315 R32 2.79138 -0.00000 -0.00000 -0.00001 -0.00001 2.79137 R33 2.05064 0.00000 -0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04104 -0.00000 -0.00000 -0.00000 -0.00000 2.04104 R36 2.78902 0.00000 0.00000 0.00000 0.00000 2.78902 R37 2.64634 -0.00000 0.00000 -0.00000 0.00000 2.64634 R38 2.64534 -0.00000 0.00000 -0.00000 -0.00000 2.64534 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04918 0.00000 -0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 -0.00000 0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 -0.00000 -0.00000 -0.00000 -0.00000 2.04841 R43 2.64369 -0.00000 0.00000 -0.00000 0.00000 2.64370 R44 2.71269 0.00000 -0.00000 0.00000 -0.00000 2.71269 R45 2.61927 0.00000 -0.00000 0.00000 0.00000 2.61927 R46 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 0.00000 -0.00000 0.00000 -0.00000 2.04723 A1 1.55370 -0.00000 0.00000 -0.00000 -0.00000 1.55370 A2 1.86579 0.00000 -0.00000 0.00001 0.00001 1.86580 A3 1.79394 -0.00001 -0.00000 -0.00001 -0.00001 1.79393 A4 1.79325 -0.00000 -0.00000 -0.00000 -0.00001 1.79324 A5 1.90960 0.00000 0.00000 0.00000 0.00000 1.90961 A6 2.09550 -0.00000 -0.00001 -0.00000 -0.00001 2.09549 A7 2.27784 -0.00000 0.00000 0.00000 0.00001 2.27785 A8 1.94999 -0.00000 -0.00000 -0.00000 -0.00000 1.94999 A9 2.00106 0.00000 0.00000 0.00001 0.00001 2.00107 A10 2.15833 -0.00000 -0.00000 -0.00001 -0.00001 2.15833 A11 2.12379 -0.00000 -0.00000 -0.00000 -0.00000 2.12379 A12 1.92689 0.00000 -0.00000 0.00000 0.00000 1.92689 A13 2.21214 -0.00000 0.00000 0.00000 0.00001 2.21214 A14 2.14415 -0.00000 -0.00000 -0.00001 -0.00001 2.14414 A15 1.92601 0.00000 -0.00000 0.00001 0.00000 1.92602 A16 1.88853 0.00000 0.00000 0.00000 0.00001 1.88854 A17 1.90493 -0.00000 0.00000 -0.00001 -0.00001 1.90492 A18 1.96016 -0.00000 0.00000 -0.00000 -0.00000 1.96016 A19 1.87679 0.00000 -0.00000 0.00000 -0.00000 1.87679 A20 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A21 1.97487 0.00000 -0.00000 0.00000 -0.00000 1.97487 A22 2.00861 0.00000 -0.00000 0.00000 -0.00000 2.00860 A23 2.00636 -0.00000 -0.00000 -0.00002 -0.00002 2.00633 A24 2.11608 -0.00000 0.00000 -0.00000 -0.00000 2.11608 A25 2.10959 -0.00000 0.00000 0.00001 0.00001 2.10961 A26 2.02923 0.00000 0.00000 0.00002 0.00002 2.02925 A27 2.16579 -0.00000 0.00000 0.00001 0.00001 2.16580 A28 1.94793 0.00000 0.00000 0.00000 0.00000 1.94793 A29 2.07589 0.00000 0.00000 0.00001 0.00001 2.07590 A30 2.09371 -0.00000 -0.00001 -0.00004 -0.00005 2.09366 A31 2.09937 0.00000 0.00000 -0.00000 0.00000 2.09937 A32 2.08173 0.00000 -0.00000 -0.00000 -0.00000 2.08173 A33 2.10196 -0.00000 -0.00000 0.00000 0.00000 2.10196 A34 2.10947 -0.00000 0.00000 -0.00000 -0.00000 2.10947 A35 2.07599 0.00000 0.00000 0.00000 0.00001 2.07600 A36 2.08154 0.00000 -0.00000 -0.00000 -0.00000 2.08154 A37 2.03164 0.00000 0.00001 0.00001 0.00002 2.03166 A38 2.06487 0.00000 -0.00000 -0.00001 -0.00001 2.06486 A39 2.17066 -0.00000 -0.00000 -0.00001 -0.00001 2.17065 A40 2.13435 -0.00000 -0.00001 -0.00002 -0.00003 2.13431 A41 2.06299 -0.00000 -0.00000 -0.00001 -0.00001 2.06298 A42 2.11820 0.00000 -0.00000 -0.00001 -0.00001 2.11819 A43 2.09608 0.00000 0.00001 0.00002 0.00002 2.09611 A44 2.19266 0.00000 0.00000 0.00000 0.00001 2.19266 A45 2.02851 -0.00000 0.00000 0.00000 0.00001 2.02852 A46 2.13348 0.00000 0.00000 0.00001 0.00002 2.13349 A47 1.92957 -0.00000 -0.00000 -0.00002 -0.00002 1.92955 A48 1.94413 -0.00000 -0.00000 -0.00000 -0.00000 1.94413 A49 1.99225 0.00000 -0.00000 -0.00000 -0.00000 1.99225 A50 2.19585 0.00000 0.00000 0.00001 0.00001 2.19585 A51 2.09500 -0.00000 -0.00000 -0.00000 -0.00000 2.09499 A52 1.93208 0.00000 0.00000 0.00000 0.00000 1.93209 A53 2.10285 -0.00000 0.00000 -0.00000 -0.00000 2.10285 A54 2.24819 -0.00000 -0.00000 0.00000 0.00000 2.24819 A55 1.99671 -0.00000 -0.00000 -0.00000 -0.00000 1.99671 A56 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A57 2.20878 0.00000 -0.00000 0.00000 0.00000 2.20878 A58 2.11890 0.00000 -0.00000 0.00000 0.00000 2.11890 A59 2.08757 -0.00000 0.00000 -0.00000 -0.00000 2.08757 A60 2.07671 -0.00000 -0.00000 -0.00000 -0.00000 2.07671 A61 2.10775 0.00000 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-0.00004 -0.00011 -0.00014 -0.07115 D76 3.05487 -0.00000 -0.00003 -0.00011 -0.00015 3.05472 D77 1.26066 0.00000 -0.00004 -0.00012 -0.00015 1.26051 D78 -1.89665 0.00000 -0.00003 -0.00012 -0.00015 -1.89681 D79 -2.68624 -0.00000 -0.00004 -0.00013 -0.00017 -2.68641 D80 0.43963 -0.00000 -0.00004 -0.00013 -0.00017 0.43946 D81 0.00835 0.00000 -0.00001 0.00004 0.00003 0.00838 D82 3.13964 0.00000 -0.00000 0.00002 0.00002 3.13966 D83 -3.12116 0.00000 -0.00000 0.00000 -0.00000 -3.12116 D84 0.01013 -0.00000 -0.00000 -0.00002 -0.00002 0.01011 D85 -2.95270 -0.00000 -0.00000 -0.00005 -0.00005 -2.95275 D86 0.18941 -0.00000 -0.00001 -0.00005 -0.00005 0.18936 D87 0.19962 0.00000 -0.00001 -0.00003 -0.00004 0.19959 D88 -2.94145 0.00000 -0.00001 -0.00003 -0.00004 -2.94148 D89 -3.13219 -0.00000 -0.00000 -0.00000 -0.00000 -3.13219 D90 0.02201 -0.00000 -0.00000 -0.00001 -0.00001 0.02200 D91 0.00889 -0.00000 -0.00000 -0.00000 -0.00000 0.00888 D92 -3.12010 -0.00000 -0.00000 -0.00001 -0.00001 -3.12011 D93 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D94 -0.00645 0.00000 0.00000 0.00000 0.00001 -0.00644 D95 -0.00694 0.00000 0.00000 0.00000 0.00000 -0.00693 D96 3.13566 0.00000 0.00000 0.00001 0.00001 3.13566 D97 -0.00478 0.00000 -0.00000 0.00000 0.00000 -0.00478 D98 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D99 3.12441 0.00000 0.00000 0.00001 0.00001 3.12442 D100 -0.01089 0.00000 0.00000 0.00000 0.00000 -0.01089 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13394 0.00000 0.00000 0.00000 0.00001 3.13395 D104 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00421 D105 0.00330 -0.00000 -0.00000 -0.00000 -0.00000 0.00330 D106 -3.14001 -0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D107 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D108 -0.00186 -0.00000 -0.00000 -0.00000 -0.00000 -0.00186 D109 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D110 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 -0.00000 -0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 -0.00000 -0.00000 -0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000650 0.000006 NO RMS Displacement 0.000142 0.000004 NO Predicted change in Energy=-1.310812D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695416 5.257286 7.294717 2 9 0 -1.100839 8.022820 3.891251 3 9 0 3.912813 9.708386 3.997423 4 8 0 3.114868 5.640139 4.848000 5 1 0 3.295254 5.419596 3.912529 6 7 0 5.250425 7.453882 0.932485 7 7 0 4.383865 6.030985 2.448290 8 7 0 4.972025 7.081460 3.069362 9 7 0 2.056624 7.510315 8.469250 10 7 0 -0.504788 9.396281 15.391792 11 6 0 4.574670 6.304128 1.169881 12 6 0 5.477625 7.916508 2.150200 13 6 0 4.954547 7.172596 4.519253 14 6 0 3.552139 6.930083 5.046541 15 6 0 2.440596 8.033200 4.940814 16 6 0 1.079880 7.561452 4.598155 17 6 0 0.133644 8.438923 4.214471 18 6 0 0.374125 9.858716 4.381838 19 6 0 1.662567 10.258032 4.341533 20 6 0 2.679123 9.399477 4.452171 21 6 0 3.098925 7.552760 6.298594 22 6 0 2.318516 6.883472 7.359221 23 6 0 1.041660 5.476921 8.864626 24 6 0 1.332614 6.725906 9.338960 25 6 0 0.939177 7.282745 10.647918 26 6 0 0.403164 6.470659 11.655031 27 6 0 0.027958 7.009317 12.875146 28 6 0 0.191131 8.379803 13.107543 29 6 0 0.732248 9.200544 12.112188 30 6 0 1.101942 8.651044 10.894594 31 6 0 -0.193739 8.942242 14.370943 32 1 0 4.213535 5.649898 0.389893 33 1 0 5.989085 8.831458 2.408518 34 1 0 0.850589 6.506776 4.674800 35 1 0 -0.454737 10.488696 4.699211 36 1 0 3.738414 8.328344 6.707345 37 1 0 0.478377 4.686866 9.339050 38 1 0 0.285412 5.404450 11.496258 39 1 0 -0.384876 6.373579 13.650005 40 1 0 0.859225 10.261599 12.294589 41 1 0 1.521578 9.280188 10.118883 42 1 0 5.338676 8.148554 4.802664 43 1 0 5.601546 6.395909 4.935061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201038 0.000000 3 F 5.966682 5.290473 0.000000 4 O 2.854443 4.936064 4.232119 0.000000 5 H 3.744999 5.109096 4.333856 0.977897 0.000000 6 N 7.611906 7.029689 4.033092 4.814719 4.103861 7 N 5.595912 6.010949 4.018081 2.742576 1.924284 8 N 5.649549 6.200108 2.980598 2.947879 2.506848 9 N 2.566348 5.584829 5.317348 4.210807 5.164205 10 N 9.356003 11.597591 12.224740 11.763591 12.729015 11 C 6.848328 6.524657 4.474597 4.012538 3.153002 12 C 6.916836 6.805787 3.011925 4.247658 3.755412 13 C 4.689728 6.146947 2.790653 2.416799 2.488850 14 C 3.361542 4.917211 2.991605 1.376438 1.906186 15 C 3.715084 3.693704 2.421499 2.487971 2.935768 16 C 3.599932 2.338398 3.604957 2.809812 3.156820 17 C 4.695728 1.342222 3.992589 4.137904 4.382155 18 C 5.603912 2.405558 3.562680 5.052264 5.334701 19 C 5.807739 3.582644 2.341822 4.867301 5.124468 20 C 5.119130 4.061764 1.350634 3.805151 4.063285 21 C 2.869024 4.863566 3.256459 2.400541 3.206593 22 C 1.742670 5.001692 4.671574 2.913123 3.869966 23 C 1.714716 5.983842 7.059637 4.523065 5.441069 24 C 2.543108 6.105834 6.639626 4.952175 5.916464 25 C 3.989779 7.096614 7.678238 6.408653 7.374814 26 C 4.706859 8.059002 9.024382 7.374197 8.331581 27 C 6.082040 9.111078 10.059376 8.708544 9.671139 28 C 6.767712 9.313252 9.930274 9.180090 10.146264 29 C 6.299603 8.504766 8.730596 8.433374 9.386105 30 C 4.982862 7.368427 7.522628 7.048313 8.000131 31 C 8.198828 10.558983 11.183053 10.608356 11.574132 32 H 7.360140 6.792115 5.438384 4.591501 3.647635 33 H 7.421943 7.288306 2.757630 4.939303 4.599954 34 H 3.023065 2.592375 4.481781 2.430641 2.781978 35 H 6.223138 2.674096 4.491869 6.022684 6.354296 36 H 3.735002 5.607325 3.046081 3.327525 4.058103 37 H 2.446602 6.580352 8.095925 5.294275 6.157825 38 H 4.434265 8.161721 9.376269 7.229156 8.159186 39 H 6.779631 9.922997 11.079865 9.500602 10.453318 40 H 7.123277 8.914598 8.858522 9.049724 9.981891 41 H 4.918320 6.873241 6.585866 6.600814 7.521231 42 H 5.276657 6.504908 2.261542 3.352541 3.523511 43 H 4.703434 6.975553 3.834512 2.600449 2.705132 6 7 8 9 10 6 N 0.000000 7 N 2.252382 0.000000 8 N 2.186881 1.354681 0.000000 9 N 8.185742 6.622419 6.151608 0.000000 10 N 15.683333 14.239326 13.681965 7.618351 0.000000 11 C 1.354598 1.321114 2.090494 7.815129 15.415092 12 C 1.322298 2.200083 1.340818 7.197127 14.605435 13 C 3.609927 2.432662 1.452858 4.910651 12.367749 14 C 4.481517 2.872465 2.438899 3.779970 11.382662 15 C 4.929244 3.741368 3.288811 3.587576 10.943318 16 C 5.553571 4.228542 4.209085 3.992747 11.062566 17 C 6.158180 5.194415 5.154020 4.760600 11.236397 18 C 6.438910 5.870958 5.529596 5.005270 11.054656 19 C 5.688373 5.371941 4.760414 4.974262 11.293727 20 C 4.773376 4.274157 3.541577 4.482562 11.393533 21 C 5.782201 4.334941 3.762787 2.408307 9.953470 22 C 7.086917 5.395335 5.048089 1.301417 8.877356 23 C 9.194614 7.255804 7.183829 2.306765 7.768962 24 C 9.303118 7.567984 7.258070 1.376910 6.866129 25 C 10.630418 8.981463 8.587135 2.459079 5.390400 26 C 11.808287 10.040089 9.744808 3.736845 4.831876 27 C 13.042199 11.342416 10.981913 4.876310 3.509262 28 C 13.216876 11.692546 11.194093 5.074429 2.595250 29 C 12.184026 10.806079 10.209747 4.228692 3.510609 30 C 10.857565 9.432697 8.869915 2.845166 4.833400 31 C 14.575537 13.098837 12.564767 6.476459 1.159756 32 H 2.150326 2.100294 3.131171 8.566763 16.166475 33 H 2.149886 3.228152 2.129229 7.344532 14.527726 34 H 5.853246 4.203304 4.460261 4.106027 11.182137 35 H 7.479785 6.953409 6.611763 5.421335 10.748356 36 H 6.033230 4.882010 4.038742 2.569416 9.724447 37 H 10.054807 8.033808 8.076877 3.349519 7.731810 38 H 11.850941 9.952667 9.787200 4.090799 5.633322 39 H 13.952024 12.179355 11.880551 5.838947 3.490691 40 H 12.500532 11.281435 10.589297 4.861742 3.493132 41 H 10.081150 8.808405 8.150812 2.477904 5.650063 42 H 3.933019 3.307392 2.068202 4.962164 12.158640 43 H 4.154901 2.792839 2.084972 5.128242 12.475286 11 12 13 14 15 11 C 0.000000 12 C 2.091918 0.000000 13 C 3.480925 2.537603 0.000000 14 C 4.057818 3.615152 1.517759 0.000000 15 C 4.665179 4.126098 2.690409 1.569577 0.000000 16 C 5.054452 5.045662 3.894930 2.590703 1.480375 17 C 5.792201 5.752588 4.993754 3.828191 2.452390 18 C 6.371525 5.898990 5.311722 4.372470 2.813408 19 C 5.845774 4.983908 4.515377 3.891370 2.431942 20 C 4.893640 3.915339 3.184502 2.685765 1.470503 21 C 5.480930 4.795800 2.598828 1.469954 1.583599 22 C 6.613153 6.179080 3.885571 2.621542 2.680572 23 C 8.507381 8.409095 6.088371 4.794993 4.887523 24 C 8.799015 8.383132 6.045453 4.836614 4.720204 25 C 10.198416 9.654552 7.327746 6.190910 5.948821 26 C 11.285724 10.871175 8.492769 7.334797 7.188419 27 C 12.577087 12.064258 9.701489 8.585638 8.356003 28 C 12.885325 12.174770 9.894756 8.853124 8.477953 29 C 11.953556 11.108940 8.921493 7.939152 7.463896 30 C 10.589518 9.805639 7.594297 6.569999 6.133613 31 C 14.281646 13.511590 11.255767 10.248163 9.833281 32 H 1.080192 3.135940 4.463107 4.874494 5.434549 33 H 3.149951 1.079562 2.877029 4.063631 4.431875 34 H 5.118037 5.456226 4.160526 2.759665 2.220102 35 H 7.433822 6.950290 6.347381 5.370234 3.804049 36 H 5.954854 4.895103 2.757259 2.179014 2.211803 37 H 9.280651 9.332879 7.031742 5.736346 5.864532 38 H 11.217897 10.982636 8.579379 7.389039 7.384374 39 H 13.429647 12.999809 10.607473 9.477835 9.305247 40 H 12.378418 11.390245 9.315011 8.419321 7.845030 41 H 9.912766 9.000546 6.898048 5.947673 5.404809 42 H 4.145205 2.666217 1.086449 2.176204 2.903663 43 H 3.903777 3.175378 1.093044 2.120811 3.559825 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412946 1.449708 0.000000 19 C 2.770726 2.379686 1.349504 0.000000 20 C 2.440743 2.731049 2.351353 1.335194 0.000000 21 C 2.639718 3.731186 4.051657 3.634791 2.644971 22 C 3.101187 4.133104 4.636544 4.574315 3.861509 23 C 4.748632 5.587655 6.304056 6.610818 6.126784 24 C 4.820502 5.534649 5.941907 6.128544 5.730774 25 C 6.057814 6.585960 6.798432 7.010429 6.774603 26 C 7.172675 7.701210 8.023660 8.331719 8.101799 27 C 8.361817 8.778510 8.965222 9.276241 9.148117 28 C 8.594723 8.893454 8.852040 9.084922 9.063404 29 C 7.698582 7.956904 7.766580 7.897269 7.906058 30 C 6.390058 6.753268 6.663646 6.770474 6.674763 31 C 9.951687 10.174204 10.047120 10.284272 10.336558 32 H 5.584200 6.249125 6.956352 6.584663 5.737234 33 H 5.523380 6.140175 6.039621 4.948779 3.931286 34 H 1.082030 2.111660 3.398286 3.852569 3.429404 35 H 3.306663 2.186946 1.088399 2.159657 3.326936 36 H 3.479168 4.384178 4.366745 3.691869 2.712053 37 H 5.576839 6.360667 7.164695 7.577293 7.136776 38 H 7.271015 7.890214 8.394244 8.754650 8.444480 39 H 9.246218 9.672838 9.930820 10.292164 10.155998 40 H 8.159325 8.314861 7.937838 7.993527 8.096839 41 H 5.798930 6.123411 5.879203 5.861214 5.784960 42 H 4.303936 5.246203 5.267686 4.263369 2.959878 43 H 4.681609 5.881421 6.294681 5.548317 4.218431 21 22 23 24 25 21 C 0.000000 22 C 1.477130 0.000000 23 C 3.889212 2.423838 0.000000 24 C 3.612114 2.217250 1.367337 0.000000 25 C 4.863542 3.588527 2.540007 1.475884 0.000000 26 C 6.093397 4.721544 3.030107 2.508628 1.400382 27 C 7.278545 5.973937 4.411360 3.779823 2.421906 28 C 7.449903 6.309356 5.210803 4.270899 2.795150 29 C 6.489548 5.520486 4.950531 3.764978 2.421747 30 C 5.130047 4.135604 3.768217 2.485832 1.399851 31 C 8.828087 7.727497 6.622250 5.706379 4.230644 32 H 6.306820 7.326959 9.050514 9.462731 10.891037 33 H 5.012064 6.463527 8.798367 8.610870 9.787124 34 H 2.964085 3.082665 4.318767 4.694119 6.023961 35 H 4.879166 5.269176 6.686387 6.235421 6.899872 36 H 1.085152 2.128075 4.478499 3.909101 4.945414 37 H 4.932038 3.482946 1.080071 2.210748 2.943478 38 H 6.288625 4.841084 2.739096 2.738031 2.162194 39 H 8.220133 6.866024 5.073347 4.653925 3.404735 40 H 6.950253 6.156226 5.889912 4.632597 3.404627 41 H 4.479580 3.741001 4.033401 2.677376 2.146823 42 H 2.758489 4.154249 6.488568 6.216948 7.366968 43 H 3.075815 4.110055 6.089218 6.142231 7.427038 26 27 28 29 30 26 C 0.000000 27 C 1.385501 0.000000 28 C 2.408232 1.399595 0.000000 29 C 2.787393 2.424789 1.398983 0.000000 30 C 2.412599 2.787705 2.408380 1.386059 0.000000 31 C 3.720376 2.454131 1.435494 2.454821 3.721370 32 H 11.920398 13.238150 13.615092 12.733367 11.359473 33 H 11.057752 12.182181 12.177413 11.042272 9.794396 34 H 6.994649 8.256812 8.663386 7.911076 6.583835 35 H 8.078616 8.898594 8.692791 7.617118 6.647027 36 H 6.249358 7.317724 7.317677 6.245806 4.958646 37 H 2.924268 4.254484 5.284111 5.303586 4.303865 38 H 1.084378 2.131482 3.384945 3.871609 3.401337 39 H 2.147173 1.083974 2.156614 3.406549 3.871662 40 H 3.871466 3.406668 2.156014 1.084081 2.147739 41 H 3.391763 3.871014 3.393063 2.145379 1.083349 42 H 8.609852 9.729674 9.773521 8.703735 7.437340 43 H 8.496279 9.720396 9.999894 9.115217 7.800519 31 32 33 34 35 31 C 0.000000 32 H 15.024425 0.000000 33 H 13.466224 4.165303 0.000000 34 H 10.051731 5.513989 6.078184 0.000000 35 H 9.798063 7.986047 7.036800 4.190484 0.000000 36 H 8.635359 6.878227 4.878377 3.973522 5.126620 37 H 6.624192 9.745062 9.776391 5.020542 7.487325 38 H 4.583599 11.783112 11.263360 6.933025 8.520400 39 H 2.674755 14.053457 13.154450 9.060817 9.851688 40 H 2.675945 13.200036 11.229210 8.494701 7.711538 41 H 4.597449 10.727482 8.922427 6.146549 5.893992 42 H 11.081044 5.194398 2.573193 4.780660 6.249048 43 H 11.362439 4.810577 3.530652 4.759371 7.313350 36 37 38 39 40 36 H 0.000000 37 H 5.551042 0.000000 38 H 6.588327 2.281602 0.000000 39 H 8.308017 4.708985 2.455020 0.000000 40 H 6.576054 6.321226 4.955652 4.301352 0.000000 41 H 4.178391 4.774413 4.294952 4.954974 2.477009 42 H 2.494188 7.495638 8.824386 10.685739 8.981057 43 H 3.216607 6.968702 8.502563 10.572984 9.570570 41 42 43 41 H 0.000000 42 H 6.641763 0.000000 43 H 7.199806 1.777187 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248781 0.0642526 0.0618848 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8920677326 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8579506469 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000053 0.000013 -0.000010 Rot= 1.000000 -0.000000 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1658. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1805 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1658. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2781 1251. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000000078 0.000000260 -0.000001503 2 9 -0.000002284 -0.000003704 -0.000000223 3 9 -0.000003555 -0.000000839 0.000001021 4 8 0.000001610 -0.000000047 0.000000252 5 1 0.000001371 -0.000000205 -0.000001984 6 7 0.000001758 -0.000000087 -0.000002407 7 7 -0.000002732 0.000004230 0.000003250 8 7 0.000002306 -0.000002579 -0.000000858 9 7 -0.000001511 -0.000000937 0.000000597 10 7 -0.000000427 -0.000002538 -0.000001501 11 6 0.000003360 0.000002952 0.000000884 12 6 -0.000004153 0.000001980 0.000003465 13 6 -0.000001858 0.000000474 0.000000110 14 6 0.000005162 0.000005041 -0.000002091 15 6 -0.000002588 -0.000002187 0.000001275 16 6 -0.000000863 -0.000001569 -0.000000481 17 6 0.000003296 0.000001946 0.000000484 18 6 -0.000001898 -0.000004550 -0.000001204 19 6 -0.000003062 0.000000492 0.000000261 20 6 0.000004495 0.000002835 -0.000001561 21 6 -0.000002121 -0.000000632 0.000002794 22 6 0.000001742 -0.000001736 0.000000951 23 6 0.000003733 0.000000733 0.000000383 24 6 0.000000551 0.000001265 -0.000000787 25 6 0.000000147 0.000000716 0.000000343 26 6 0.000001117 0.000000768 -0.000000973 27 6 0.000000957 0.000001136 -0.000000687 28 6 -0.000000060 -0.000002490 -0.000000977 29 6 -0.000002083 -0.000002387 0.000001579 30 6 -0.000000965 -0.000003384 -0.000001169 31 6 -0.000003159 0.000001262 0.000002687 32 1 0.000001686 0.000001185 -0.000000913 33 1 -0.000000876 0.000003570 -0.000000675 34 1 0.000000414 -0.000001391 -0.000000384 35 1 -0.000001409 -0.000000847 0.000000172 36 1 -0.000000198 0.000002439 -0.000000490 37 1 0.000001691 -0.000002022 0.000000006 38 1 0.000001252 -0.000002098 -0.000000288 39 1 0.000000317 -0.000001521 0.000000664 40 1 -0.000001965 -0.000000191 0.000000131 41 1 -0.000000865 -0.000000039 -0.000000852 42 1 -0.000000612 0.000003413 0.000000047 43 1 0.000002198 0.000001283 0.000000651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005162 RMS 0.000001952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004262 RMS 0.000000975 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= -9.53D-10 DEPred=-1.31D-09 R= 7.27D-01 Trust test= 7.27D-01 RLast= 5.07D-04 DXMaxT set to 1.85D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00192 0.00229 0.00630 0.01086 0.01119 Eigenvalues --- 0.01273 0.01453 0.01519 0.01672 0.01788 Eigenvalues --- 0.01844 0.01888 0.01916 0.02088 0.02096 Eigenvalues --- 0.02100 0.02151 0.02158 0.02186 0.02188 Eigenvalues --- 0.02207 0.02215 0.02217 0.02264 0.02363 Eigenvalues --- 0.02397 0.02404 0.02488 0.02517 0.02611 Eigenvalues --- 0.02834 0.03257 0.04156 0.04435 0.05009 Eigenvalues --- 0.05081 0.05742 0.05859 0.06639 0.06691 Eigenvalues --- 0.07601 0.08334 0.09204 0.10109 0.12138 Eigenvalues --- 0.12956 0.15489 0.15860 0.15913 0.15993 Eigenvalues --- 0.16000 0.16002 0.16007 0.16066 0.16274 Eigenvalues --- 0.16802 0.17619 0.17709 0.20336 0.20641 Eigenvalues --- 0.22004 0.22682 0.22846 0.23000 0.23660 Eigenvalues --- 0.23936 0.24001 0.24543 0.24607 0.24919 Eigenvalues --- 0.25006 0.25088 0.25813 0.25859 0.27157 Eigenvalues --- 0.29011 0.30229 0.30427 0.31273 0.32421 Eigenvalues --- 0.33171 0.33675 0.34566 0.34702 0.34996 Eigenvalues --- 0.35106 0.35188 0.35287 0.35334 0.35398 Eigenvalues --- 0.35426 0.35504 0.35606 0.35721 0.35781 Eigenvalues --- 0.35963 0.36008 0.38100 0.40212 0.41115 Eigenvalues --- 0.41989 0.42538 0.43572 0.45833 0.46535 Eigenvalues --- 0.46927 0.47866 0.48076 0.48873 0.50061 Eigenvalues --- 0.50169 0.51232 0.52233 0.52349 0.53821 Eigenvalues --- 0.54478 0.56083 0.56775 0.57839 0.60313 Eigenvalues --- 0.64347 0.68699 1.28920 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-6.89991759D-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= 1.91952179D-03 Quartic linear search produced a step of -0.20634. Iteration 1 RMS(Cart)= 0.00005385 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29317 -0.00000 -0.00000 0.00000 -0.00000 3.29317 R2 3.24034 0.00000 0.00000 -0.00000 -0.00000 3.24034 R3 2.53643 0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55233 -0.00000 -0.00000 -0.00000 -0.00000 2.55233 R5 1.84796 0.00000 0.00000 -0.00000 0.00000 1.84796 R6 2.60109 0.00000 -0.00000 0.00001 0.00000 2.60110 R7 2.55982 -0.00000 -0.00000 0.00000 0.00000 2.55982 R8 2.49878 0.00000 -0.00000 0.00000 0.00000 2.49878 R9 2.55998 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R10 2.49654 0.00000 0.00000 -0.00000 0.00000 2.49654 R11 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 -0.00000 -0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 -0.00000 -0.00000 0.00000 0.00000 2.45932 R14 2.60198 -0.00000 -0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 -0.00000 -0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 0.00000 0.00000 0.00000 0.00000 2.04127 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 -0.00000 -0.00000 -0.00001 -0.00001 2.86814 R19 2.05309 0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06555 0.00000 0.00000 0.00000 0.00000 2.06556 R21 2.96607 -0.00000 0.00000 -0.00001 -0.00001 2.96606 R22 2.77781 0.00000 0.00000 -0.00000 0.00000 2.77781 R23 2.79750 0.00000 0.00000 -0.00001 -0.00000 2.79750 R24 2.77885 0.00000 0.00000 -0.00000 -0.00000 2.77885 R25 2.99257 0.00000 -0.00001 0.00002 0.00001 2.99258 R26 2.54414 -0.00000 0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R28 2.73955 -0.00000 -0.00000 -0.00000 -0.00000 2.73955 R29 2.55019 0.00000 -0.00000 0.00001 0.00000 2.55020 R30 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R31 2.52315 0.00000 -0.00000 0.00001 0.00000 2.52316 R32 2.79137 -0.00000 0.00000 -0.00001 -0.00000 2.79137 R33 2.05064 0.00000 0.00000 0.00000 0.00000 2.05064 R34 2.58389 0.00000 -0.00000 0.00000 0.00000 2.58389 R35 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R36 2.78902 -0.00000 -0.00000 0.00000 -0.00000 2.78902 R37 2.64634 -0.00000 -0.00000 -0.00000 -0.00000 2.64634 R38 2.64534 -0.00000 0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 0.00000 -0.00000 0.00000 0.00000 2.61822 R40 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R41 2.64485 -0.00000 0.00000 -0.00000 -0.00000 2.64485 R42 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R43 2.64370 -0.00000 -0.00000 -0.00000 -0.00000 2.64369 R44 2.71269 0.00000 0.00000 0.00000 0.00000 2.71269 R45 2.61927 0.00000 -0.00000 0.00000 0.00000 2.61927 R46 2.04862 0.00000 0.00000 -0.00000 0.00000 2.04862 R47 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.55370 -0.00000 0.00000 -0.00000 -0.00000 1.55370 A2 1.86580 0.00000 -0.00000 0.00001 0.00001 1.86581 A3 1.79393 -0.00000 0.00000 -0.00001 -0.00000 1.79392 A4 1.79324 -0.00000 0.00000 -0.00000 -0.00000 1.79324 A5 1.90961 0.00000 -0.00000 0.00000 0.00000 1.90961 A6 2.09549 0.00000 0.00000 -0.00000 -0.00000 2.09549 A7 2.27785 -0.00000 -0.00000 -0.00000 -0.00000 2.27784 A8 1.94999 0.00000 0.00000 0.00000 0.00000 1.94999 A9 2.00107 0.00000 -0.00000 0.00001 0.00000 2.00108 A10 2.15833 -0.00000 0.00000 -0.00001 -0.00001 2.15832 A11 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A12 1.92689 0.00000 -0.00000 0.00000 0.00000 1.92690 A13 2.21214 -0.00000 -0.00000 -0.00000 -0.00000 2.21214 A14 2.14414 0.00000 0.00000 -0.00000 0.00000 2.14414 A15 1.92602 -0.00000 -0.00000 -0.00001 -0.00001 1.92600 A16 1.88854 0.00000 -0.00000 0.00000 0.00000 1.88854 A17 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A18 1.96016 0.00000 0.00000 -0.00000 -0.00000 1.96016 A19 1.87679 0.00000 0.00000 0.00000 0.00001 1.87679 A20 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A21 1.97487 -0.00000 0.00000 -0.00000 -0.00000 1.97487 A22 2.00860 0.00000 0.00000 -0.00000 -0.00000 2.00860 A23 2.00633 0.00000 0.00000 -0.00001 -0.00000 2.00633 A24 2.11608 -0.00000 0.00000 -0.00001 -0.00000 2.11607 A25 2.10961 0.00000 -0.00000 0.00001 0.00001 2.10961 A26 2.02925 0.00000 -0.00000 0.00001 0.00001 2.02926 A27 2.16580 -0.00000 -0.00000 -0.00000 -0.00001 2.16579 A28 1.94793 0.00000 -0.00000 0.00000 0.00000 1.94794 A29 2.07590 0.00000 -0.00000 0.00001 0.00001 2.07591 A30 2.09366 -0.00000 0.00001 -0.00003 -0.00002 2.09364 A31 2.09937 -0.00000 -0.00000 -0.00000 -0.00000 2.09936 A32 2.08173 0.00000 0.00000 0.00000 0.00000 2.08174 A33 2.10196 0.00000 -0.00000 0.00000 0.00000 2.10196 A34 2.10947 -0.00000 0.00000 -0.00000 -0.00000 2.10947 A35 2.07600 0.00000 -0.00000 0.00000 0.00000 2.07600 A36 2.08154 0.00000 0.00000 0.00000 0.00000 2.08154 A37 2.03166 0.00000 -0.00000 0.00001 0.00001 2.03167 A38 2.06486 0.00000 0.00000 -0.00000 0.00000 2.06486 A39 2.17065 -0.00000 0.00000 -0.00001 -0.00001 2.17064 A40 2.13431 -0.00000 0.00001 -0.00002 -0.00001 2.13430 A41 2.06298 -0.00000 0.00000 -0.00001 -0.00000 2.06297 A42 2.11819 0.00000 0.00000 -0.00000 0.00000 2.11819 A43 2.09611 -0.00000 -0.00001 0.00001 0.00000 2.09611 A44 2.19266 0.00000 -0.00000 0.00001 0.00001 2.19267 A45 2.02852 -0.00000 -0.00000 0.00000 -0.00000 2.02852 A46 2.13349 0.00000 -0.00000 0.00001 0.00001 2.13350 A47 1.92955 -0.00000 0.00000 -0.00002 -0.00001 1.92954 A48 1.94413 -0.00000 0.00000 -0.00000 -0.00000 1.94413 A49 1.99225 0.00000 0.00000 0.00000 0.00000 1.99225 A50 2.19585 0.00000 -0.00000 0.00001 0.00000 2.19586 A51 2.09499 -0.00000 0.00000 -0.00001 -0.00001 2.09499 A52 1.93209 0.00000 -0.00000 0.00000 0.00000 1.93209 A53 2.10285 -0.00000 0.00000 -0.00001 -0.00001 2.10284 A54 2.24819 0.00000 -0.00000 0.00000 0.00000 2.24819 A55 1.99671 -0.00000 0.00000 -0.00000 -0.00000 1.99670 A56 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A57 2.20878 0.00000 -0.00000 0.00000 0.00000 2.20878 A58 2.11890 0.00000 -0.00000 0.00000 0.00000 2.11891 A59 2.08757 -0.00000 0.00000 -0.00000 -0.00000 2.08757 A60 2.07671 -0.00000 0.00000 -0.00000 -0.00000 2.07671 A61 2.10775 0.00000 0.00000 0.00000 0.00000 2.10775 A62 2.10186 -0.00000 -0.00000 0.00000 0.00000 2.10186 A63 2.07351 0.00000 0.00000 -0.00000 -0.00000 2.07351 A64 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A65 2.09974 0.00000 0.00000 -0.00000 -0.00000 2.09974 A66 2.09439 -0.00000 -0.00000 0.00000 -0.00000 2.09439 A67 2.09604 -0.00000 -0.00000 -0.00000 -0.00000 2.09604 A68 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A69 2.09443 0.00000 0.00000 -0.00000 0.00000 2.09443 A70 2.08931 0.00000 0.00000 -0.00000 0.00000 2.08931 A71 2.09417 -0.00000 -0.00000 0.00000 -0.00000 2.09417 A72 2.09970 -0.00000 -0.00000 -0.00000 -0.00000 2.09970 A73 2.10749 0.00000 -0.00000 0.00000 0.00000 2.10749 A74 2.07889 -0.00000 -0.00000 -0.00000 -0.00000 2.07889 A75 2.09680 0.00000 0.00000 -0.00000 -0.00000 2.09680 A76 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 A77 3.14160 0.00000 0.00000 0.00002 0.00002 3.14162 D1 0.00775 -0.00000 -0.00001 -0.00002 -0.00002 0.00773 D2 3.13443 -0.00000 -0.00001 -0.00000 -0.00001 3.13442 D3 -0.00875 0.00000 0.00001 0.00002 0.00002 -0.00872 D4 3.12196 0.00000 0.00000 0.00001 0.00001 3.12197 D5 -0.84934 0.00000 0.00000 0.00000 0.00000 -0.84933 D6 1.68812 -0.00000 0.00000 -0.00002 -0.00001 1.68811 D7 2.91118 -0.00000 0.00000 -0.00001 -0.00001 2.91118 D8 -0.00816 -0.00000 -0.00000 -0.00001 -0.00001 -0.00817 D9 3.13412 -0.00000 -0.00000 -0.00001 -0.00002 3.13411 D10 0.00730 0.00000 0.00001 0.00003 0.00004 0.00734 D11 -3.13053 0.00000 0.00000 0.00001 0.00001 -3.13053 D12 -0.00061 0.00000 0.00001 0.00003 0.00005 -0.00057 D13 3.11969 0.00000 0.00000 0.00001 0.00002 3.11970 D14 0.00555 -0.00000 -0.00001 -0.00001 -0.00002 0.00553 D15 -3.13672 -0.00000 -0.00001 -0.00001 -0.00002 -3.13673 D16 -0.00447 -0.00000 -0.00001 -0.00004 -0.00006 -0.00452 D17 3.13354 -0.00000 -0.00001 -0.00002 -0.00002 3.13351 D18 -3.12182 -0.00000 -0.00001 -0.00002 -0.00002 -3.12184 D19 0.01618 -0.00000 0.00000 0.00001 0.00001 0.01620 D20 -0.84262 0.00000 0.00001 0.00001 0.00002 -0.84260 D21 -2.99364 0.00000 0.00001 0.00002 0.00003 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-2.02997 -0.00000 -0.00001 0.00001 0.00001 -2.02996 D59 -0.22248 -0.00000 -0.00001 0.00001 0.00000 -0.22247 D60 -2.56453 0.00000 -0.00001 0.00002 0.00001 -2.56452 D61 2.28299 0.00000 0.00001 -0.00001 -0.00000 2.28299 D62 -0.05906 0.00000 0.00001 -0.00000 0.00000 -0.05906 D63 3.13256 0.00000 0.00000 0.00001 0.00001 3.13257 D64 -0.20337 0.00000 0.00000 0.00000 0.00000 -0.20337 D65 -0.02616 0.00000 -0.00000 0.00002 0.00001 -0.02615 D66 2.92109 0.00000 -0.00000 0.00001 0.00001 2.92110 D67 -2.83579 -0.00000 -0.00000 -0.00001 -0.00001 -2.83580 D68 0.48866 0.00000 0.00000 -0.00001 -0.00001 0.48865 D69 0.49639 0.00000 -0.00000 -0.00000 -0.00000 0.49639 D70 -2.46235 0.00000 0.00000 -0.00001 -0.00000 -2.46235 D71 -0.26150 0.00000 0.00000 0.00000 0.00000 -0.26150 D72 2.68490 0.00000 0.00000 0.00000 0.00001 2.68491 D73 2.76701 -0.00000 -0.00001 0.00002 0.00001 2.76702 D74 -0.25585 0.00000 -0.00000 0.00000 -0.00000 -0.25585 D75 -0.07115 -0.00000 0.00003 -0.00010 -0.00007 -0.07122 D76 3.05472 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0.00163 0.00000 0.00000 -0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-5.596116D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695318 5.257316 7.294684 2 9 0 -1.100824 8.022775 3.891136 3 9 0 3.912813 9.708385 3.997457 4 8 0 3.114892 5.640138 4.848012 5 1 0 3.295293 5.419586 3.912547 6 7 0 5.250448 7.453877 0.932516 7 7 0 4.383868 6.031000 2.448331 8 7 0 4.972030 7.081477 3.069396 9 7 0 2.056595 7.510318 8.469250 10 7 0 -0.504671 9.396261 15.391850 11 6 0 4.574698 6.304122 1.169922 12 6 0 5.477604 7.916532 2.150230 13 6 0 4.954545 7.172626 4.519285 14 6 0 3.552138 6.930094 5.046554 15 6 0 2.440580 8.033187 4.940787 16 6 0 1.079880 7.561425 4.598088 17 6 0 0.133648 8.438891 4.214384 18 6 0 0.374113 9.858684 4.381757 19 6 0 1.662552 10.258020 4.341492 20 6 0 2.679109 9.399467 4.452156 21 6 0 3.098884 7.552770 6.298593 22 6 0 2.318470 6.883481 7.359212 23 6 0 1.041603 5.476938 8.864611 24 6 0 1.332581 6.725913 9.338956 25 6 0 0.939171 7.282746 10.647925 26 6 0 0.403133 6.470666 11.655029 27 6 0 0.027956 7.009320 12.875156 28 6 0 0.191181 8.379795 13.107573 29 6 0 0.732321 9.200529 12.112226 30 6 0 1.101985 8.651034 10.894620 31 6 0 -0.193660 8.942232 14.370986 32 1 0 4.213582 5.649880 0.389935 33 1 0 5.989043 8.831497 2.408540 34 1 0 0.850598 6.506746 4.674717 35 1 0 -0.454763 10.488657 4.699108 36 1 0 3.738343 8.328378 6.707347 37 1 0 0.478315 4.686883 9.339030 38 1 0 0.285339 5.404463 11.496241 39 1 0 -0.384897 6.373586 13.650008 40 1 0 0.859338 10.261577 12.294642 41 1 0 1.521640 9.280174 10.118915 42 1 0 5.338652 8.148596 4.802689 43 1 0 5.601557 6.395954 4.935104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200991 0.000000 3 F 5.966658 5.290477 0.000000 4 O 2.854460 4.936075 4.232110 0.000000 5 H 3.745010 5.109100 4.333860 0.977898 0.000000 6 N 7.611899 7.029632 4.033105 4.814703 4.103846 7 N 5.595893 6.010882 4.018065 2.742543 1.924253 8 N 5.649554 6.200069 2.980585 2.947863 2.506837 9 N 2.566348 5.584894 5.317328 4.210810 5.164211 10 N 9.356010 11.597771 12.224720 11.763596 12.729025 11 C 6.848310 6.524594 4.474601 4.012513 3.152979 12 C 6.916829 6.805716 3.011902 4.247636 3.755394 13 C 4.689756 6.146936 2.790624 2.416796 2.488855 14 C 3.361555 4.917214 2.991587 1.376440 1.906194 15 C 3.715065 3.693700 2.421493 2.487968 2.935766 16 C 3.599904 2.338396 3.604956 2.809818 3.156817 17 C 4.695687 1.342224 3.992588 4.137912 4.382158 18 C 5.603866 2.405558 3.562678 5.052266 5.334702 19 C 5.807707 3.582651 2.341823 4.867308 5.124479 20 C 5.119104 4.061763 1.350632 3.805149 4.063289 21 C 2.869025 4.863569 3.256438 2.400542 3.206598 22 C 1.742669 5.001712 4.671554 2.913128 3.869971 23 C 1.714715 5.983873 7.059616 4.523077 5.441079 24 C 2.543110 6.105904 6.639605 4.952183 5.916473 25 C 3.989782 7.096720 7.678217 6.408659 7.374822 26 C 4.706865 8.059093 9.024362 7.374205 8.331590 27 C 6.082047 9.111194 10.059355 8.708552 9.671149 28 C 6.767717 9.313402 9.930253 9.180096 10.146274 29 C 6.299604 8.504931 8.730575 8.433376 9.386112 30 C 4.982861 7.368573 7.522606 7.048315 8.000138 31 C 8.198835 10.559148 11.183033 10.608363 11.574142 32 H 7.360116 6.792051 5.438395 4.591478 3.647613 33 H 7.421943 7.288233 2.757592 4.939285 4.599942 34 H 3.023053 2.592372 4.481778 2.430652 2.781970 35 H 6.223086 2.674096 4.491867 6.022686 6.354297 36 H 3.735015 5.607314 3.046040 3.327529 4.058112 37 H 2.446598 6.580381 8.095905 5.294287 6.157836 38 H 4.434273 8.161779 9.376251 7.229167 8.159196 39 H 6.779639 9.923103 11.079844 9.500610 10.453328 40 H 7.123277 8.914784 8.858499 9.049724 9.981897 41 H 4.918316 6.873398 6.585843 6.600813 7.521236 42 H 5.276687 6.504891 2.261494 3.352540 3.523516 43 H 4.703490 6.975552 3.834480 2.600451 2.705138 6 7 8 9 10 6 N 0.000000 7 N 2.252385 0.000000 8 N 2.186883 1.354680 0.000000 9 N 8.185734 6.622389 6.151592 0.000000 10 N 15.683322 14.239293 13.681935 7.618350 0.000000 11 C 1.354598 1.321115 2.090492 7.815110 15.415076 12 C 1.322300 2.200081 1.340817 7.197106 14.605400 13 C 3.609927 2.432659 1.452856 4.910638 12.367710 14 C 4.481508 2.872439 2.438886 3.779967 11.382654 15 C 4.929218 3.741317 3.288783 3.587602 10.943363 16 C 5.553523 4.228474 4.209047 3.992803 11.062672 17 C 6.158128 5.194348 5.153980 4.760658 11.236537 18 C 6.438867 5.870898 5.529558 5.005314 11.054783 19 C 5.688350 5.371901 4.760389 4.974287 11.293799 20 C 4.773360 4.274118 3.541552 4.482572 11.393567 21 C 5.782196 4.334914 3.762779 2.408302 9.953461 22 C 7.086908 5.395307 5.048079 1.301417 8.877356 23 C 9.194607 7.255781 7.183823 2.306762 7.768971 24 C 9.303110 7.567957 7.258058 1.376908 6.866132 25 C 10.630408 8.981434 8.587117 2.459076 5.390403 26 C 11.808279 10.040062 9.744794 3.736844 4.831878 27 C 13.042190 11.342387 10.981894 4.876309 3.509263 28 C 13.216865 11.692515 11.194068 5.074427 2.595252 29 C 12.184014 10.806044 10.209716 4.228687 3.510611 30 C 10.857552 9.432662 8.869886 2.845160 4.833403 31 C 14.575527 13.098806 12.564740 6.476458 1.159756 32 H 2.150324 2.100296 3.131170 8.566746 16.166469 33 H 2.149885 3.228151 2.129229 7.344512 14.527684 34 H 5.853188 4.203228 4.460221 4.106101 11.182262 35 H 7.479742 6.953349 6.611726 5.421384 10.748514 36 H 6.033232 4.881994 4.038741 2.569397 9.724409 37 H 10.054799 8.033786 8.076872 3.349518 7.731826 38 H 11.850936 9.952646 9.787194 4.090801 5.633323 39 H 13.952016 12.179329 11.880536 5.838947 3.490691 40 H 12.500517 11.281397 10.589260 4.861736 3.493135 41 H 10.081136 8.808367 8.150778 2.477895 5.650067 42 H 3.933021 3.307390 2.068202 4.962153 12.158595 43 H 4.154900 2.792847 2.084973 5.128230 12.475231 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480922 2.537599 0.000000 14 C 4.057801 3.615132 1.517755 0.000000 15 C 4.665142 4.126056 2.690399 1.569574 0.000000 16 C 5.054393 5.045601 3.894920 2.590706 1.480374 17 C 5.792142 5.752517 4.993740 3.828191 2.452385 18 C 6.371477 5.898923 5.311702 4.372464 2.813404 19 C 5.845748 4.983856 4.515361 3.891368 2.431947 20 C 4.893616 3.915295 3.184484 2.685757 1.470502 21 C 5.480914 4.795785 2.598831 1.469954 1.583605 22 C 6.613134 6.179063 3.885574 2.621544 2.680581 23 C 8.507364 8.409081 6.088376 4.794997 4.887529 24 C 8.798998 8.383113 6.045445 4.836614 4.720225 25 C 10.198398 9.654527 7.327728 6.190906 5.948851 26 C 11.285707 10.871155 8.492759 7.334797 7.188443 27 C 12.577070 12.064234 9.701471 8.585636 8.356032 28 C 12.885308 12.174739 9.894725 8.853118 8.477991 29 C 11.953538 11.108904 8.921453 7.939141 7.463939 30 C 10.589499 9.805605 7.594261 6.569989 6.133653 31 C 14.281630 13.511557 11.255733 10.248157 9.833323 32 H 1.080193 3.135937 4.463106 4.874480 5.434514 33 H 3.149948 1.079562 2.877027 4.063614 4.431835 34 H 5.117966 5.456164 4.160522 2.759675 2.220103 35 H 7.433772 6.950223 6.347363 5.370228 3.804045 36 H 5.954845 4.895096 2.757268 2.179014 2.211800 37 H 9.280633 9.332866 7.031749 5.736352 5.864536 38 H 11.217882 10.982625 8.579382 7.389045 7.384391 39 H 13.429630 12.999789 10.607460 9.477835 9.305274 40 H 12.378398 11.390202 9.314962 8.419306 7.845077 41 H 9.912746 9.000507 6.898004 5.947659 5.404853 42 H 4.145203 2.666215 1.086450 2.176201 2.903655 43 H 3.903777 3.175381 1.093045 2.120812 3.559822 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412946 1.449707 0.000000 19 C 2.770736 2.379692 1.349506 0.000000 20 C 2.440744 2.731046 2.351349 1.335196 0.000000 21 C 2.639729 3.731188 4.051652 3.634787 2.644964 22 C 3.101212 4.133122 4.636550 4.574318 3.861505 23 C 4.748659 5.587679 6.304064 6.610819 6.126779 24 C 4.820557 5.534707 5.941947 6.128565 5.730781 25 C 6.057887 6.586046 6.798501 7.010467 6.774618 26 C 7.172737 7.701282 8.023715 8.331748 8.101810 27 C 8.361891 8.778600 8.965296 9.276281 9.148134 28 C 8.594815 8.893572 8.852143 9.084979 9.063430 29 C 7.698684 7.957036 7.766700 7.897337 7.906089 30 C 6.390152 6.753387 6.663753 6.770534 6.674789 31 C 9.951787 10.174333 10.047235 10.284336 10.336588 32 H 5.584142 6.249068 6.956307 6.584643 5.737216 33 H 5.523322 6.140102 6.039548 4.948716 3.931236 34 H 1.082030 2.111660 3.398287 3.852579 3.429406 35 H 3.306664 2.186945 1.088399 2.159654 3.326932 36 H 3.479168 4.384164 4.366720 3.691842 2.712027 37 H 5.576863 6.360689 7.164701 7.577294 7.136770 38 H 7.271059 7.890261 8.394275 8.754666 8.444485 39 H 9.246285 9.672920 9.930885 10.292199 10.156012 40 H 8.159436 8.315009 7.937979 7.993607 8.096875 41 H 5.799032 6.123542 5.879325 5.861285 5.784991 42 H 4.303925 5.246183 5.267659 4.263342 2.959851 43 H 4.681609 5.881416 6.294669 5.548305 4.218415 21 22 23 24 25 21 C 0.000000 22 C 1.477128 0.000000 23 C 3.889207 2.423835 0.000000 24 C 3.612108 2.217249 1.367337 0.000000 25 C 4.863534 3.588525 2.540009 1.475884 0.000000 26 C 6.093392 4.721544 3.030111 2.508629 1.400382 27 C 7.278538 5.973937 4.411366 3.779825 2.421906 28 C 7.449894 6.309356 5.210809 4.270901 2.795152 29 C 6.489535 5.520482 4.950535 3.764978 2.421747 30 C 5.130034 4.135600 3.768218 2.485830 1.399849 31 C 8.828078 7.727498 6.622258 5.706382 4.230647 32 H 6.306804 7.326940 9.050496 9.462716 10.891023 33 H 5.012053 6.463515 8.798356 8.610853 9.787099 34 H 2.964107 3.082708 4.318819 4.694195 6.024055 35 H 4.879160 5.269182 6.686393 6.235466 6.899953 36 H 1.085152 2.128073 4.478494 3.909086 4.945389 37 H 4.932033 3.482943 1.080072 2.210750 2.943484 38 H 6.288625 4.841087 2.739100 2.738033 2.162194 39 H 8.220128 6.866025 5.073353 4.653927 3.404736 40 H 6.950237 6.156221 5.889915 4.632596 3.404626 41 H 4.479563 3.740994 4.033400 2.677373 2.146821 42 H 2.758496 4.154254 6.488574 6.216941 7.366948 43 H 3.075824 4.110066 6.089235 6.142226 7.427016 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408232 1.399594 0.000000 29 C 2.787391 2.424786 1.398982 0.000000 30 C 2.412596 2.787703 2.408381 1.386060 0.000000 31 C 3.720379 2.454132 1.435496 2.454822 3.721372 32 H 11.920384 13.238138 13.615082 12.733358 11.359461 33 H 11.057734 12.182156 12.177378 11.042230 9.794358 34 H 6.994733 8.256907 8.663498 7.911194 6.583947 35 H 8.078681 8.898684 8.692919 7.617268 6.647157 36 H 6.249343 7.317702 7.317643 6.245762 4.958603 37 H 2.924275 4.254495 5.284124 5.303597 4.303872 38 H 1.084379 2.131483 3.384946 3.871608 3.401335 39 H 2.147174 1.083975 2.156612 3.406546 3.871660 40 H 3.871464 3.406665 2.156013 1.084081 2.147740 41 H 3.391761 3.871012 3.393064 2.145381 1.083349 42 H 8.609841 9.729654 9.773485 8.703688 7.437299 43 H 8.496269 9.720374 9.999852 9.115162 7.800471 31 32 33 34 35 31 C 0.000000 32 H 15.024418 0.000000 33 H 13.466186 4.165299 0.000000 34 H 10.051850 5.513914 6.078128 0.000000 35 H 9.798205 7.986000 7.036726 4.190487 0.000000 36 H 8.635324 6.878219 4.878372 3.973537 5.126594 37 H 6.624207 9.745044 9.776382 5.020589 7.487330 38 H 4.583601 11.783096 11.263352 6.933090 8.520434 39 H 2.674756 14.053444 13.154430 9.060906 9.851767 40 H 2.675945 13.200028 11.229158 8.494826 7.711716 41 H 4.597452 10.727471 8.922381 6.146665 5.894142 42 H 11.081004 5.194397 2.573190 4.780657 6.249022 43 H 11.362391 4.810578 3.530657 4.759379 7.313339 36 37 38 39 40 36 H 0.000000 37 H 5.551039 0.000000 38 H 6.588325 2.281605 0.000000 39 H 8.308000 4.708995 2.455021 0.000000 40 H 6.576001 6.321236 4.955650 4.301350 0.000000 41 H 4.178335 4.774419 4.294951 4.954973 2.477011 42 H 2.494200 7.495647 8.824391 10.685726 8.980996 43 H 3.216624 6.968722 8.502573 10.572969 9.570500 41 42 43 41 H 0.000000 42 H 6.641710 0.000000 43 H 7.199746 1.777191 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248770 0.0642524 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8934412352 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8593241104 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000057 0.000025 -0.000017 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 89. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1805 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1485. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1805 1312. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 4 cycles NFock= 4 Conv=0.97D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002509 0.000000052 -0.000000279 2 9 -0.000001337 -0.000002906 -0.000000395 3 9 -0.000003169 0.000000907 0.000000496 4 8 0.000000813 0.000000548 0.000003092 5 1 0.000001631 0.000001238 -0.000001997 6 7 -0.000002288 0.000001499 0.000000096 7 7 0.000002353 0.000001587 0.000000374 8 7 -0.000001856 0.000001279 -0.000000793 9 7 0.000000030 -0.000001057 0.000000277 10 7 -0.000001199 -0.000002031 -0.000001235 11 6 0.000002118 0.000002184 -0.000000723 12 6 0.000002742 0.000000230 0.000002079 13 6 -0.000000858 0.000001077 0.000000809 14 6 0.000002817 0.000001988 -0.000001541 15 6 -0.000002034 -0.000001352 0.000001873 16 6 0.000000183 -0.000001654 -0.000000285 17 6 0.000001353 0.000000935 0.000000293 18 6 -0.000001458 -0.000003074 -0.000000604 19 6 -0.000002562 -0.000001448 -0.000000004 20 6 0.000002122 0.000002953 -0.000001254 21 6 -0.000001745 0.000000190 0.000000511 22 6 0.000000181 -0.000000388 -0.000000078 23 6 0.000001237 0.000000204 0.000000326 24 6 0.000000643 0.000000237 -0.000000351 25 6 0.000000164 -0.000000357 0.000000224 26 6 0.000000634 -0.000000000 0.000000101 27 6 0.000000725 -0.000000638 -0.000001089 28 6 -0.000000706 -0.000001302 -0.000000322 29 6 -0.000001619 -0.000001936 0.000000192 30 6 -0.000000793 -0.000001134 -0.000000395 31 6 -0.000001603 0.000000033 0.000001750 32 1 0.000001507 0.000001066 -0.000000366 33 1 -0.000000697 0.000002972 -0.000000519 34 1 0.000000504 -0.000001116 -0.000000013 35 1 -0.000001687 -0.000001183 -0.000000076 36 1 -0.000000224 0.000001527 -0.000000233 37 1 0.000001619 -0.000001467 0.000000040 38 1 0.000001295 -0.000001593 -0.000000157 39 1 0.000000400 -0.000001497 0.000000423 40 1 -0.000001953 -0.000000248 0.000000020 41 1 -0.000001058 -0.000000230 -0.000000352 42 1 -0.000000430 0.000002096 -0.000000065 43 1 0.000001694 0.000001810 0.000000153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003169 RMS 0.000001361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002001 RMS 0.000000511 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= -4.62D-10 DEPred=-5.60D-10 R= 8.26D-01 Trust test= 8.26D-01 RLast= 2.17D-04 DXMaxT set to 1.85D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00190 0.00257 0.00606 0.01087 0.01115 Eigenvalues --- 0.01266 0.01451 0.01521 0.01689 0.01788 Eigenvalues --- 0.01852 0.01889 0.01903 0.02076 0.02099 Eigenvalues --- 0.02100 0.02151 0.02158 0.02186 0.02188 Eigenvalues --- 0.02212 0.02216 0.02218 0.02299 0.02351 Eigenvalues --- 0.02402 0.02432 0.02485 0.02521 0.02608 Eigenvalues --- 0.02801 0.03270 0.04100 0.05070 0.05096 Eigenvalues --- 0.05472 0.05798 0.06242 0.06624 0.06700 Eigenvalues --- 0.07658 0.08407 0.09242 0.10204 0.12191 Eigenvalues --- 0.12996 0.15308 0.15861 0.15935 0.15998 Eigenvalues --- 0.16001 0.16004 0.16011 0.16068 0.16128 Eigenvalues --- 0.16873 0.17638 0.18007 0.20139 0.20669 Eigenvalues --- 0.22007 0.22717 0.22862 0.23018 0.23723 Eigenvalues --- 0.23931 0.24048 0.24558 0.24587 0.24947 Eigenvalues --- 0.25003 0.25079 0.25535 0.25868 0.27829 Eigenvalues --- 0.29138 0.30020 0.30519 0.30966 0.32352 Eigenvalues --- 0.33271 0.33997 0.34481 0.34708 0.35002 Eigenvalues --- 0.35105 0.35199 0.35264 0.35336 0.35402 Eigenvalues --- 0.35427 0.35480 0.35590 0.35744 0.35839 Eigenvalues --- 0.35961 0.36013 0.38354 0.40365 0.41962 Eigenvalues --- 0.42042 0.42570 0.44150 0.45845 0.46502 Eigenvalues --- 0.46651 0.47700 0.48196 0.48841 0.50100 Eigenvalues --- 0.50374 0.51199 0.51381 0.52388 0.53597 Eigenvalues --- 0.54926 0.56311 0.56815 0.57845 0.60370 Eigenvalues --- 0.64303 0.70758 1.28748 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.96650863D-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= 1.90424252D-03 Quartic linear search produced a step of -0.16601. Iteration 1 RMS(Cart)= 0.00003858 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29317 -0.00000 0.00000 -0.00000 -0.00000 3.29316 R2 3.24034 0.00000 0.00000 0.00000 0.00000 3.24034 R3 2.53644 0.00000 -0.00000 0.00000 0.00000 2.53644 R4 2.55233 -0.00000 0.00000 -0.00001 -0.00000 2.55232 R5 1.84796 0.00000 -0.00000 0.00000 0.00000 1.84796 R6 2.60110 -0.00000 -0.00000 0.00000 0.00000 2.60110 R7 2.55982 -0.00000 -0.00000 -0.00000 -0.00000 2.55982 R8 2.49878 0.00000 -0.00000 0.00000 0.00000 2.49879 R9 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R10 2.49654 0.00000 -0.00000 0.00000 0.00000 2.49655 R11 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 -0.00000 -0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 -0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 0.00000 -0.00000 0.00000 0.00000 2.04127 R17 2.04008 0.00000 -0.00000 0.00000 0.00000 2.04008 R18 2.86814 -0.00000 0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 -0.00000 -0.00000 0.00000 0.00000 2.05309 R20 2.06556 0.00000 -0.00000 0.00000 0.00000 2.06556 R21 2.96606 0.00000 0.00000 -0.00000 0.00000 2.96606 R22 2.77781 0.00000 -0.00000 0.00000 0.00000 2.77781 R23 2.79750 0.00000 0.00000 0.00000 0.00000 2.79750 R24 2.77885 0.00000 0.00000 0.00001 0.00001 2.77885 R25 2.99258 -0.00000 -0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 0.00000 0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 0.00000 -0.00000 0.00000 0.00000 2.04474 R28 2.73955 -0.00000 0.00000 -0.00000 -0.00000 2.73955 R29 2.55020 -0.00000 -0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 0.00000 -0.00000 0.00000 0.00000 2.05678 R31 2.52316 -0.00000 -0.00000 0.00000 -0.00000 2.52315 R32 2.79137 -0.00000 0.00000 -0.00000 -0.00000 2.79137 R33 2.05064 0.00000 -0.00000 0.00000 0.00000 2.05064 R34 2.58389 0.00000 -0.00000 0.00000 0.00000 2.58389 R35 2.04104 0.00000 -0.00000 0.00000 0.00000 2.04104 R36 2.78902 0.00000 0.00000 0.00000 0.00000 2.78902 R37 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R38 2.64533 -0.00000 0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 -0.00000 -0.00000 0.00000 0.00000 2.61822 R40 2.04918 0.00000 -0.00000 0.00000 0.00000 2.04918 R41 2.64485 -0.00000 0.00000 -0.00000 -0.00000 2.64485 R42 2.04841 0.00000 -0.00000 0.00000 0.00000 2.04842 R43 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R44 2.71269 0.00000 -0.00000 0.00000 0.00000 2.71270 R45 2.61927 0.00000 -0.00000 0.00000 0.00000 2.61928 R46 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 R47 2.04723 0.00000 -0.00000 0.00000 0.00000 2.04723 A1 1.55370 -0.00000 0.00000 -0.00000 -0.00000 1.55370 A2 1.86581 -0.00000 -0.00000 -0.00001 -0.00001 1.86580 A3 1.79392 0.00000 0.00000 -0.00000 -0.00000 1.79392 A4 1.79324 0.00000 0.00000 -0.00000 -0.00000 1.79324 A5 1.90961 -0.00000 -0.00000 0.00000 0.00000 1.90961 A6 2.09549 0.00000 0.00000 0.00001 0.00001 2.09549 A7 2.27784 -0.00000 0.00000 -0.00001 -0.00001 2.27784 A8 1.94999 0.00000 -0.00000 0.00000 0.00000 1.94999 A9 2.00108 -0.00000 -0.00000 0.00000 0.00000 2.00108 A10 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A11 2.12379 0.00000 -0.00000 0.00000 0.00000 2.12379 A12 1.92690 -0.00000 -0.00000 0.00000 0.00000 1.92690 A13 2.21214 -0.00000 0.00000 -0.00000 -0.00000 2.21214 A14 2.14414 0.00000 -0.00000 0.00000 0.00000 2.14414 A15 1.92600 0.00000 0.00000 0.00000 0.00000 1.92601 A16 1.88854 -0.00000 -0.00000 -0.00000 -0.00000 1.88854 A17 1.90492 -0.00000 -0.00000 0.00000 0.00000 1.90492 A18 1.96016 -0.00000 0.00000 -0.00000 -0.00000 1.96016 A19 1.87679 0.00000 -0.00000 0.00000 0.00000 1.87680 A20 1.90688 0.00000 -0.00000 0.00000 -0.00000 1.90688 A21 1.97487 -0.00000 0.00000 -0.00000 -0.00000 1.97487 A22 2.00860 -0.00000 0.00000 -0.00000 -0.00000 2.00860 A23 2.00633 -0.00000 0.00000 0.00000 0.00000 2.00633 A24 2.11607 0.00000 0.00000 0.00000 0.00001 2.11608 A25 2.10961 0.00000 -0.00000 0.00000 0.00000 2.10961 A26 2.02926 -0.00000 -0.00000 -0.00000 -0.00000 2.02926 A27 2.16579 -0.00000 0.00000 -0.00000 -0.00000 2.16579 A28 1.94794 0.00000 -0.00000 0.00000 0.00000 1.94794 A29 2.07591 -0.00000 -0.00000 0.00000 0.00000 2.07591 A30 2.09364 -0.00000 0.00000 0.00000 0.00000 2.09364 A31 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A32 2.08174 0.00000 -0.00000 0.00000 0.00000 2.08174 A33 2.10196 -0.00000 -0.00000 -0.00000 -0.00000 2.10196 A34 2.10947 -0.00000 0.00000 -0.00000 -0.00000 2.10946 A35 2.07600 0.00000 -0.00000 0.00000 0.00000 2.07600 A36 2.08154 0.00000 -0.00000 0.00000 0.00000 2.08154 A37 2.03167 0.00000 -0.00000 -0.00000 -0.00000 2.03166 A38 2.06486 0.00000 -0.00000 0.00000 0.00000 2.06486 A39 2.17064 -0.00000 0.00000 -0.00000 -0.00000 2.17064 A40 2.13430 0.00000 0.00000 0.00000 0.00001 2.13431 A41 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 A42 2.11819 0.00000 -0.00000 0.00000 0.00000 2.11820 A43 2.09611 -0.00000 -0.00000 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2.10186 -0.00000 -0.00000 -0.00000 -0.00000 2.10186 A63 2.07351 0.00000 0.00000 0.00000 0.00000 2.07351 A64 2.08903 0.00000 -0.00000 0.00000 0.00000 2.08903 A65 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A66 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A67 2.09604 -0.00000 0.00000 -0.00000 -0.00000 2.09604 A68 2.09271 0.00000 -0.00000 0.00000 0.00000 2.09271 A69 2.09443 0.00000 -0.00000 0.00000 0.00000 2.09443 A70 2.08931 0.00000 -0.00000 0.00000 0.00000 2.08932 A71 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A72 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A73 2.10749 -0.00000 -0.00000 -0.00000 -0.00000 2.10749 A74 2.07889 -0.00000 0.00000 -0.00000 -0.00000 2.07889 A75 2.09680 0.00000 0.00000 0.00000 0.00000 2.09681 A76 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 A77 3.14162 -0.00000 -0.00000 0.00000 -0.00000 3.14162 D1 0.00773 0.00000 0.00000 -0.00000 0.00000 0.00773 D2 3.13442 0.00000 0.00000 0.00000 0.00000 3.13443 D3 -0.00872 -0.00000 -0.00000 0.00000 -0.00000 -0.00872 D4 3.12197 -0.00000 -0.00000 -0.00000 -0.00000 3.12197 D5 -0.84933 -0.00000 -0.00000 -0.00003 -0.00003 -0.84936 D6 1.68811 0.00000 0.00000 -0.00002 -0.00002 1.68809 D7 2.91118 -0.00000 0.00000 -0.00003 -0.00003 2.91115 D8 -0.00817 0.00000 0.00000 0.00001 0.00001 -0.00816 D9 3.13411 0.00000 0.00000 0.00000 0.00001 3.13411 D10 0.00734 -0.00000 -0.00001 -0.00001 -0.00002 0.00732 D11 -3.13053 0.00000 -0.00000 0.00001 0.00001 -3.13052 D12 -0.00057 -0.00000 -0.00001 -0.00000 -0.00001 -0.00058 D13 3.11970 -0.00000 -0.00000 0.00000 0.00000 3.11970 D14 0.00553 -0.00000 0.00000 -0.00001 -0.00000 0.00553 D15 -3.13673 0.00000 0.00000 0.00000 0.00000 -3.13673 D16 -0.00452 0.00000 0.00001 0.00001 0.00002 -0.00451 D17 3.13351 -0.00000 0.00000 -0.00001 -0.00001 3.13351 D18 -3.12184 0.00000 0.00000 0.00000 0.00000 -3.12184 D19 0.01620 -0.00000 -0.00000 -0.00002 -0.00002 0.01618 D20 -0.84260 -0.00000 -0.00000 0.00002 0.00002 -0.84258 D21 -2.99362 -0.00000 -0.00000 0.00003 0.00002 -2.99359 D22 1.21622 0.00000 -0.00000 0.00003 0.00003 1.21625 D23 2.27254 -0.00000 0.00000 0.00003 0.00003 2.27257 D24 0.12152 0.00000 0.00000 0.00003 0.00004 0.12156 D25 -1.95183 0.00000 0.00000 0.00004 0.00004 -1.95179 D26 -0.00442 -0.00000 -0.00000 -0.00000 -0.00001 -0.00443 D27 -3.13206 -0.00000 -0.00000 -0.00001 -0.00001 -3.13206 D28 -0.00260 0.00000 0.00000 0.00001 0.00001 -0.00259 D29 -3.13471 0.00000 0.00000 0.00000 0.00001 -3.13471 D30 1.17085 0.00000 0.00000 0.00001 0.00001 1.17086 D31 -1.32505 0.00000 -0.00000 0.00001 0.00000 -1.32505 D32 -2.63036 0.00000 -0.00000 0.00001 0.00000 -2.63036 D33 -3.00357 0.00000 0.00000 -0.00000 0.00000 -3.00357 D34 0.78371 0.00000 -0.00000 0.00000 -0.00000 0.78371 D35 -0.52160 -0.00000 0.00000 -0.00000 0.00000 -0.52160 D36 -0.90517 0.00000 0.00000 0.00000 0.00000 -0.90517 D37 2.88211 0.00000 -0.00000 0.00000 0.00000 2.88211 D38 1.57680 -0.00000 -0.00000 0.00000 0.00000 1.57680 D39 -0.03493 -0.00000 0.00000 -0.00000 -0.00000 -0.03494 D40 -2.58471 -0.00000 0.00000 0.00000 0.00001 -2.58470 D41 2.44946 -0.00000 0.00000 -0.00000 -0.00000 2.44946 D42 -0.10032 0.00000 0.00001 0.00000 0.00001 -0.10031 D43 0.07798 0.00000 -0.00000 0.00000 0.00000 0.07798 D44 2.67105 0.00000 -0.00000 0.00001 0.00001 2.67105 D45 -2.39297 0.00000 -0.00000 0.00000 0.00000 -2.39297 D46 0.20009 0.00000 -0.00000 0.00001 0.00001 0.20010 D47 -2.89972 0.00000 0.00000 0.00001 0.00001 -2.89972 D48 0.25880 0.00000 0.00000 0.00001 0.00001 0.25881 D49 -0.27818 -0.00000 0.00000 -0.00000 -0.00000 -0.27819 D50 2.88034 -0.00000 0.00000 -0.00000 -0.00000 2.88034 D51 2.27669 -0.00000 0.00000 0.00000 0.00001 2.27670 D52 -0.84797 -0.00000 0.00000 0.00000 0.00001 -0.84796 D53 0.06506 -0.00000 -0.00000 0.00000 -0.00000 0.06506 D54 3.09165 -0.00000 -0.00000 -0.00001 -0.00001 3.09164 D55 -2.50838 0.00000 0.00000 0.00001 0.00001 -2.50837 D56 0.51821 -0.00000 -0.00000 0.00000 -0.00000 0.51821 D57 1.22663 0.00000 0.00000 0.00000 0.00000 1.22664 D58 -2.02996 -0.00000 -0.00000 -0.00001 -0.00001 -2.02997 D59 -0.22247 -0.00000 -0.00000 -0.00000 -0.00001 -0.22248 D60 -2.56452 -0.00000 -0.00000 -0.00000 -0.00000 -2.56452 D61 2.28299 -0.00000 0.00000 0.00000 0.00000 2.28299 D62 -0.05906 -0.00000 -0.00000 0.00000 0.00000 -0.05906 D63 3.13257 0.00000 -0.00000 0.00000 0.00000 3.13257 D64 -0.20337 0.00000 -0.00000 0.00000 0.00000 -0.20336 D65 -0.02615 0.00000 -0.00000 0.00000 0.00000 -0.02615 D66 2.92110 -0.00000 -0.00000 0.00000 0.00000 2.92110 D67 -2.83580 0.00000 0.00000 -0.00000 -0.00000 -2.83580 D68 0.48865 0.00000 0.00000 0.00000 0.00000 0.48865 D69 0.49639 0.00000 0.00000 -0.00000 0.00000 0.49639 D70 -2.46235 0.00000 0.00000 0.00000 0.00001 -2.46235 D71 -0.26150 0.00000 -0.00000 -0.00000 -0.00000 -0.26150 D72 2.68491 0.00000 -0.00000 -0.00001 -0.00001 2.68490 D73 2.76702 -0.00000 -0.00000 -0.00001 -0.00001 2.76701 D74 -0.25585 0.00000 0.00000 0.00000 0.00000 -0.25585 D75 -0.07122 0.00000 0.00001 0.00002 0.00003 -0.07118 D76 3.05467 0.00000 0.00001 0.00002 0.00003 3.05470 D77 1.26044 0.00000 0.00001 0.00002 0.00003 1.26047 D78 -1.89686 0.00000 0.00001 0.00002 0.00003 -1.89682 D79 -2.68648 0.00000 0.00001 0.00002 0.00003 -2.68645 D80 0.43940 0.00000 0.00001 0.00002 0.00003 0.43943 D81 0.00837 0.00000 0.00000 -0.00001 -0.00000 0.00836 D82 3.13965 0.00000 0.00000 -0.00000 -0.00000 3.13964 D83 -3.12117 -0.00000 0.00000 -0.00000 0.00000 -3.12117 D84 0.01011 -0.00000 0.00000 -0.00000 0.00000 0.01011 D85 -2.95277 -0.00000 0.00000 -0.00000 0.00000 -2.95277 D86 0.18934 -0.00000 0.00000 0.00000 0.00000 0.18935 D87 0.19956 -0.00000 0.00000 -0.00000 0.00000 0.19957 D88 -2.94151 0.00000 0.00000 -0.00000 0.00000 -2.94150 D89 -3.13219 0.00000 0.00000 0.00000 0.00000 -3.13219 D90 0.02200 0.00000 0.00000 0.00000 0.00000 0.02200 D91 0.00888 0.00000 0.00000 0.00000 0.00000 0.00888 D92 -3.12012 0.00000 0.00000 0.00000 0.00000 -3.12012 D93 3.13415 -0.00000 -0.00000 -0.00000 -0.00000 3.13415 D94 -0.00644 -0.00000 -0.00000 -0.00000 -0.00000 -0.00644 D95 -0.00693 -0.00000 -0.00000 -0.00000 -0.00000 -0.00693 D96 3.13567 -0.00000 -0.00000 -0.00000 -0.00000 3.13566 D97 -0.00478 0.00000 -0.00000 0.00000 0.00000 -0.00478 D98 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 D99 3.12442 0.00000 -0.00000 0.00000 0.00000 3.12442 D100 -0.01088 0.00000 -0.00000 0.00000 -0.00000 -0.01088 D101 -0.00138 -0.00000 -0.00000 -0.00000 -0.00000 -0.00138 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13395 -0.00000 -0.00000 -0.00000 -0.00000 3.13395 D104 -0.00421 -0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14146 0.00000 -0.00000 0.00000 0.00000 3.14146 D108 -0.00186 0.00000 -0.00000 0.00000 0.00000 -0.00186 D109 0.00091 0.00000 0.00000 0.00000 0.00000 0.00092 D110 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D111 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.602768D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695376 5.257282 7.294708 2 9 0 -1.100826 8.022784 3.891194 3 9 0 3.912818 9.708374 3.997459 4 8 0 3.114885 5.640128 4.848000 5 1 0 3.295256 5.419598 3.912522 6 7 0 5.250440 7.453909 0.932504 7 7 0 4.383822 6.031027 2.448295 8 7 0 4.972018 7.081473 3.069378 9 7 0 2.056616 7.510300 8.469253 10 7 0 -0.504742 9.396303 15.391805 11 6 0 4.574658 6.304170 1.169889 12 6 0 5.477625 7.916526 2.150228 13 6 0 4.954546 7.172601 4.519269 14 6 0 3.552144 6.930078 5.046550 15 6 0 2.440591 8.033179 4.940809 16 6 0 1.079885 7.561423 4.598120 17 6 0 0.133654 8.438896 4.214429 18 6 0 0.374125 9.858686 4.381805 19 6 0 1.662565 10.258015 4.341527 20 6 0 2.679123 9.399462 4.452178 21 6 0 3.098909 7.552747 6.298600 22 6 0 2.318502 6.883456 7.359223 23 6 0 1.041649 5.476913 8.864630 24 6 0 1.332605 6.725898 9.338963 25 6 0 0.939177 7.282742 10.647922 26 6 0 0.403144 6.470669 11.655034 27 6 0 0.027949 7.009335 12.875150 28 6 0 0.191149 8.379816 13.107549 29 6 0 0.732283 9.200542 12.112194 30 6 0 1.101968 8.651035 10.894599 31 6 0 -0.193713 8.942265 14.370951 32 1 0 4.213518 5.649957 0.389889 33 1 0 5.989090 8.831473 2.408552 34 1 0 0.850597 6.506745 4.674746 35 1 0 -0.454742 10.488665 4.699172 36 1 0 3.738377 8.328350 6.707350 37 1 0 0.478368 4.686854 9.339052 38 1 0 0.285369 5.404461 11.496260 39 1 0 -0.384900 6.373606 13.650008 40 1 0 0.859282 10.261595 12.294595 41 1 0 1.521619 9.280171 10.118887 42 1 0 5.338664 8.148566 4.802679 43 1 0 5.601558 6.395920 4.935071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201025 0.000000 3 F 5.966668 5.290475 0.000000 4 O 2.854462 4.936066 4.232109 0.000000 5 H 3.745016 5.109067 4.333844 0.977899 0.000000 6 N 7.611918 7.029654 4.033087 4.814718 4.103861 7 N 5.595904 6.010858 4.018039 2.742552 1.924262 8 N 5.649555 6.200071 2.980579 2.947866 2.506841 9 N 2.566348 5.584863 5.317327 4.210814 5.164210 10 N 9.356014 11.597669 12.224703 11.763604 12.729026 11 C 6.848331 6.524588 4.474571 4.012529 3.152994 12 C 6.916839 6.805752 3.011910 4.247646 3.755405 13 C 4.689744 6.146936 2.790633 2.416794 2.488856 14 C 3.361555 4.917212 2.991589 1.376440 1.906190 15 C 3.715076 3.693701 2.421496 2.487967 2.935750 16 C 3.599929 2.338396 3.604956 2.809812 3.156791 17 C 4.695718 1.342225 3.992585 4.137905 4.382127 18 C 5.603895 2.405559 3.562677 5.052261 5.334673 19 C 5.807727 3.582650 2.341821 4.867302 5.124452 20 C 5.119120 4.061767 1.350630 3.805148 4.063270 21 C 2.869023 4.863569 3.256444 2.400543 3.206594 22 C 1.742668 5.001709 4.671559 2.913131 3.869971 23 C 1.714716 5.983871 7.059620 4.523081 5.441084 24 C 2.543112 6.105873 6.639604 4.952188 5.916475 25 C 3.989783 7.096664 7.678209 6.408665 7.374824 26 C 4.706868 8.059044 9.024356 7.374215 8.331599 27 C 6.082050 9.111129 10.059345 8.708561 9.671156 28 C 6.767720 9.313317 9.930239 9.180102 10.146275 29 C 6.299605 8.504837 8.730557 8.433378 9.386106 30 C 4.982861 7.368492 7.522591 7.048315 8.000130 31 C 8.198840 10.559053 11.183016 10.608370 11.574144 32 H 7.360147 6.792032 5.438357 4.591497 3.647632 33 H 7.421949 7.288285 2.757623 4.939295 4.599952 34 H 3.023080 2.592369 4.481779 2.430646 2.781947 35 H 6.223117 2.674101 4.491863 6.022681 6.354269 36 H 3.735011 5.607315 3.046047 3.327531 4.058110 37 H 2.446598 6.580383 8.095909 5.294290 6.157840 38 H 4.434278 8.161750 9.376250 7.229181 8.159211 39 H 6.779644 9.923043 11.079837 9.500623 10.453340 40 H 7.123277 8.914676 8.858477 9.049723 9.981886 41 H 4.918315 6.873311 6.585824 6.600808 7.521222 42 H 5.276673 6.504894 2.261508 3.352537 3.523515 43 H 4.703471 6.975551 3.834491 2.600451 2.705151 6 7 8 9 10 6 N 0.000000 7 N 2.252386 0.000000 8 N 2.186883 1.354678 0.000000 9 N 8.185737 6.622392 6.151595 0.000000 10 N 15.683316 14.239298 13.681943 7.618352 0.000000 11 C 1.354597 1.321115 2.090490 7.815114 15.415073 12 C 1.322300 2.200080 1.340816 7.197111 14.605404 13 C 3.609926 2.432663 1.452857 4.910644 12.367729 14 C 4.481516 2.872440 2.438888 3.779968 11.382658 15 C 4.929230 3.741308 3.288787 3.587584 10.943328 16 C 5.553542 4.228459 4.209050 3.992780 11.062616 17 C 6.158144 5.194324 5.153980 4.760630 11.236455 18 C 6.438873 5.870870 5.529557 5.005289 11.054696 19 C 5.688347 5.371871 4.760385 4.974267 11.293734 20 C 4.773359 4.274097 3.541550 4.482559 11.393526 21 C 5.782201 4.334915 3.762781 2.408300 9.953460 22 C 7.086917 5.395313 5.048082 1.301417 8.877358 23 C 9.194621 7.255792 7.183826 2.306760 7.768974 24 C 9.303117 7.567964 7.258062 1.376907 6.866134 25 C 10.630411 8.981440 8.587121 2.459075 5.390405 26 C 11.808289 10.040076 9.744802 3.736843 4.831879 27 C 13.042195 11.342399 10.981903 4.876308 3.509263 28 C 13.216863 11.692520 11.194074 5.074427 2.595253 29 C 12.184004 10.806041 10.209718 4.228687 3.510613 30 C 10.857544 9.432659 8.869887 2.845159 4.833406 31 C 14.575522 13.098811 12.564747 6.476460 1.159756 32 H 2.150321 2.100298 3.131168 8.566751 16.166464 33 H 2.149884 3.228151 2.129231 7.344518 14.527689 34 H 5.853214 4.203222 4.460227 4.106079 11.182211 35 H 7.479748 6.953322 6.611725 5.421354 10.748403 36 H 6.033227 4.881992 4.038739 2.569403 9.724420 37 H 10.054816 8.033798 8.076875 3.349517 7.731832 38 H 11.850954 9.952666 9.787205 4.090799 5.633325 39 H 13.952026 12.179346 11.880547 5.838947 3.490690 40 H 12.500500 11.281388 10.589260 4.861736 3.493136 41 H 10.081120 8.808356 8.150774 2.477894 5.650070 42 H 3.933012 3.307388 2.068200 4.962156 12.158612 43 H 4.154897 2.792863 2.084974 5.128246 12.475275 11 12 13 14 15 11 C 0.000000 12 C 2.091913 0.000000 13 C 3.480923 2.537595 0.000000 14 C 4.057806 3.615140 1.517754 0.000000 15 C 4.665141 4.126078 2.690402 1.569574 0.000000 16 C 5.054393 5.045631 3.894920 2.590704 1.480375 17 C 5.792132 5.752549 4.993740 3.828189 2.452385 18 C 6.371457 5.898952 5.311705 4.372463 2.813404 19 C 5.845722 4.983879 4.515364 3.891366 2.431946 20 C 4.893598 3.915315 3.184488 2.685758 1.470505 21 C 5.480917 4.795792 2.598831 1.469956 1.583602 22 C 6.613143 6.179071 3.885573 2.621546 2.680578 23 C 8.507381 8.409089 6.088373 4.794998 4.887525 24 C 8.799007 8.383120 6.045449 4.836616 4.720210 25 C 10.198403 9.654533 7.327736 6.190908 5.948827 26 C 11.285721 10.871163 8.492768 7.334802 7.188424 27 C 12.577080 12.064241 9.701483 8.585640 8.356008 28 C 12.885309 12.174743 9.894740 8.853120 8.477960 29 C 11.953529 11.108904 8.921467 7.939141 7.463902 30 C 10.589491 9.805605 7.594272 6.569987 6.133618 31 C 14.281629 13.511561 11.255751 10.248160 9.833289 32 H 1.080193 3.135935 4.463109 4.874486 5.434509 33 H 3.149946 1.079563 2.877022 4.063624 4.431866 34 H 5.117977 5.456194 4.160521 2.759674 2.220105 35 H 7.433753 6.950251 6.347365 5.370227 3.804044 36 H 5.954842 4.895094 2.757267 2.179015 2.211796 37 H 9.280653 9.332874 7.031744 5.736352 5.864534 38 H 11.217905 10.982636 8.579390 7.389051 7.384381 39 H 13.429647 12.999798 10.607473 9.477841 9.305254 40 H 12.378381 11.390199 9.314976 8.419304 7.845034 41 H 9.912729 9.000503 6.898012 5.947653 5.404813 42 H 4.145197 2.666205 1.086450 2.176198 2.903656 43 H 3.903785 3.175367 1.093046 2.120814 3.559827 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412946 1.449705 0.000000 19 C 2.770733 2.379689 1.349505 0.000000 20 C 2.440747 2.731048 2.351352 1.335196 0.000000 21 C 2.639728 3.731188 4.051655 3.634790 2.644967 22 C 3.101210 4.133121 4.636552 4.574319 3.861508 23 C 4.748658 5.587680 6.304065 6.610819 6.126780 24 C 4.820536 5.534681 5.941924 6.128548 5.730770 25 C 6.057852 6.586000 6.798455 7.010432 6.774596 26 C 7.172709 7.701243 8.023675 8.331717 8.101792 27 C 8.361853 8.778548 8.965241 9.276239 9.148108 28 C 8.594766 8.893502 8.852070 9.084924 9.063395 29 C 7.698627 7.956957 7.766617 7.897274 7.906048 30 C 6.390100 6.753318 6.663681 6.770480 6.674754 31 C 9.951733 10.174256 10.047153 10.284274 10.336550 32 H 5.584135 6.249046 6.956273 6.584604 5.737190 33 H 5.523362 6.140150 6.039597 4.948761 3.931272 34 H 1.082030 2.111660 3.398286 3.852577 3.429410 35 H 3.306665 2.186947 1.088400 2.159652 3.326932 36 H 3.479168 4.384165 4.366724 3.691845 2.712028 37 H 5.576864 6.360693 7.164706 7.577296 7.136773 38 H 7.271043 7.890239 8.394252 8.754647 8.444476 39 H 9.246253 9.672873 9.930835 10.292161 10.155989 40 H 8.159370 8.314917 7.937881 7.993533 8.096826 41 H 5.798974 6.123465 5.879246 5.861223 5.784949 42 H 4.303926 5.246185 5.267665 4.263348 2.959856 43 H 4.681609 5.881416 6.294674 5.548310 4.218422 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889204 2.423833 0.000000 24 C 3.612107 2.217248 1.367337 0.000000 25 C 4.863532 3.588525 2.540010 1.475884 0.000000 26 C 6.093391 4.721544 3.030114 2.508629 1.400381 27 C 7.278537 5.973937 4.411369 3.779825 2.421907 28 C 7.449892 6.309356 5.210812 4.270902 2.795153 29 C 6.489532 5.520482 4.950535 3.764978 2.421746 30 C 5.130030 4.135598 3.768218 2.485829 1.399849 31 C 8.828078 7.727499 6.622262 5.706385 4.230650 32 H 6.306808 7.326952 9.050521 9.462729 10.891030 33 H 5.012061 6.463522 8.798362 8.610859 9.787104 34 H 2.964106 3.082705 4.318817 4.694175 6.024023 35 H 4.879161 5.269182 6.686395 6.235438 6.899897 36 H 1.085153 2.128075 4.478492 3.909090 4.945395 37 H 4.932031 3.482941 1.080072 2.210751 2.943488 38 H 6.288625 4.841087 2.739103 2.738033 2.162194 39 H 8.220128 6.866026 5.073357 4.653928 3.404737 40 H 6.950233 6.156220 5.889916 4.632596 3.404626 41 H 4.479557 3.740991 4.033399 2.677372 2.146821 42 H 2.758493 4.154250 6.488567 6.216942 7.366953 43 H 3.075828 4.110068 6.089234 6.142240 7.427040 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787389 2.424784 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454134 1.435497 2.454823 3.721374 32 H 11.920402 13.238151 13.615082 12.733346 11.359451 33 H 11.057739 12.182161 12.177383 11.042232 9.794361 34 H 6.994707 8.256874 8.663454 7.911143 6.583899 35 H 8.078631 8.898615 8.692826 7.617164 6.647070 36 H 6.249347 7.317707 7.317652 6.245772 4.958612 37 H 2.924282 4.254501 5.284130 5.303600 4.303874 38 H 1.084379 2.131484 3.384947 3.871607 3.401334 39 H 2.147175 1.083975 2.156611 3.406544 3.871659 40 H 3.871463 3.406663 2.156012 1.084081 2.147741 41 H 3.391760 3.871012 3.393065 2.145382 1.083350 42 H 8.609846 9.729662 9.773498 8.703701 7.437308 43 H 8.496293 9.720404 9.999888 9.115198 7.800502 31 32 33 34 35 31 C 0.000000 32 H 15.024415 0.000000 33 H 13.466191 4.165296 0.000000 34 H 10.051802 5.513921 6.078165 0.000000 35 H 9.798102 7.985966 7.036774 4.190488 0.000000 36 H 8.635335 6.878216 4.878370 3.973537 5.126596 37 H 6.624215 9.745072 9.776387 5.020589 7.487336 38 H 4.583604 11.783127 11.263359 6.933077 8.520405 39 H 2.674757 14.053465 13.154436 9.060878 9.851704 40 H 2.675945 13.200005 11.229160 8.494767 7.711594 41 H 4.597454 10.727450 8.922382 6.146612 5.894046 42 H 11.081019 5.194392 2.573180 4.780657 6.249026 43 H 11.362432 4.810592 3.530637 4.759378 7.313343 36 37 38 39 40 36 H 0.000000 37 H 5.551037 0.000000 38 H 6.588327 2.281612 0.000000 39 H 8.308005 4.709003 2.455022 0.000000 40 H 6.576012 6.321240 4.955650 4.301348 0.000000 41 H 4.178345 4.774419 4.294950 4.954973 2.477012 42 H 2.494195 7.495639 8.824393 10.685734 8.981012 43 H 3.216629 6.968718 8.502591 10.572999 9.570540 41 42 43 41 H 0.000000 42 H 6.641719 0.000000 43 H 7.199775 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248781 0.0642526 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8940216561 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8599045084 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000050 -0.000029 0.000021 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2115 371. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1312. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1805 1312. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001822 0.000000301 -0.000000025 2 9 -0.000000405 -0.000002360 -0.000000286 3 9 -0.000001543 0.000000882 0.000000297 4 8 0.000001144 0.000000172 0.000001301 5 1 0.000001443 0.000000623 -0.000000855 6 7 -0.000000440 0.000000659 0.000001068 7 7 0.000001742 0.000001436 -0.000000180 8 7 -0.000000228 0.000001680 0.000000362 9 7 -0.000000017 -0.000000219 -0.000000115 10 7 -0.000001305 -0.000001614 -0.000000434 11 6 0.000000750 0.000001419 -0.000001387 12 6 0.000000828 0.000002516 0.000000799 13 6 0.000000313 0.000001461 0.000000404 14 6 0.000001962 0.000002164 -0.000000515 15 6 -0.000001409 -0.000000763 0.000000850 16 6 0.000000488 -0.000001305 -0.000000068 17 6 -0.000000102 -0.000000507 0.000000026 18 6 -0.000001509 -0.000001890 -0.000000104 19 6 -0.000001937 -0.000001166 0.000000018 20 6 -0.000000193 0.000001320 -0.000000854 21 6 -0.000000942 0.000000412 -0.000000103 22 6 0.000000595 -0.000000118 -0.000000077 23 6 0.000000894 -0.000000653 0.000000460 24 6 0.000000657 -0.000000458 -0.000000057 25 6 0.000000110 -0.000000849 0.000000061 26 6 0.000000422 -0.000000700 0.000000326 27 6 0.000000378 -0.000001340 -0.000000661 28 6 -0.000000708 -0.000000816 0.000000115 29 6 -0.000001253 -0.000001262 -0.000000224 30 6 -0.000000800 -0.000000166 -0.000000029 31 6 -0.000001297 -0.000000942 0.000000083 32 1 0.000001508 0.000000990 0.000000049 33 1 -0.000000683 0.000002559 -0.000000104 34 1 0.000000669 -0.000000838 0.000000101 35 1 -0.000001828 -0.000001577 -0.000000279 36 1 -0.000000346 0.000001199 -0.000000154 37 1 0.000001792 -0.000001123 0.000000101 38 1 0.000001268 -0.000001170 -0.000000046 39 1 0.000000520 -0.000001439 0.000000096 40 1 -0.000001887 -0.000000495 -0.000000109 41 1 -0.000001169 -0.000000300 -0.000000089 42 1 -0.000000294 0.000002133 0.000000058 43 1 0.000000989 0.000002144 0.000000181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002559 RMS 0.000001022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001119 RMS 0.000000230 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= -1.98D-10 DEPred=-1.60D-10 R= 1.23D+00 Trust test= 1.23D+00 RLast= 1.27D-04 DXMaxT set to 1.85D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00196 0.00353 0.00535 0.01045 0.01092 Eigenvalues --- 0.01258 0.01446 0.01527 0.01696 0.01788 Eigenvalues --- 0.01841 0.01867 0.01896 0.02026 0.02098 Eigenvalues --- 0.02102 0.02151 0.02158 0.02187 0.02189 Eigenvalues --- 0.02213 0.02216 0.02220 0.02263 0.02377 Eigenvalues --- 0.02411 0.02462 0.02517 0.02531 0.02603 Eigenvalues --- 0.02843 0.03298 0.04210 0.05079 0.05231 Eigenvalues --- 0.05415 0.05810 0.06374 0.06662 0.06735 Eigenvalues --- 0.07714 0.08432 0.09187 0.10193 0.12195 Eigenvalues --- 0.12927 0.14555 0.15782 0.15858 0.15963 Eigenvalues --- 0.16000 0.16001 0.16006 0.16043 0.16082 Eigenvalues --- 0.16815 0.17572 0.18272 0.19890 0.20679 Eigenvalues --- 0.21984 0.22360 0.22765 0.22914 0.23710 Eigenvalues --- 0.23939 0.24040 0.24530 0.24668 0.24966 Eigenvalues --- 0.24987 0.25111 0.25207 0.25881 0.27665 Eigenvalues --- 0.29532 0.29707 0.30571 0.31050 0.32377 Eigenvalues --- 0.33173 0.34387 0.34486 0.34862 0.35005 Eigenvalues --- 0.35034 0.35205 0.35301 0.35337 0.35403 Eigenvalues --- 0.35428 0.35449 0.35589 0.35750 0.35851 Eigenvalues --- 0.35960 0.36033 0.37590 0.40341 0.41959 Eigenvalues --- 0.42474 0.42662 0.44272 0.45806 0.46458 Eigenvalues --- 0.46590 0.47841 0.48468 0.48973 0.50105 Eigenvalues --- 0.50524 0.50735 0.51423 0.52512 0.53527 Eigenvalues --- 0.55332 0.56071 0.56763 0.57847 0.60504 Eigenvalues --- 0.64298 0.71117 1.28382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-4.55280127D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95889694D-03 Quartic linear search produced a step of 0.03301. Iteration 1 RMS(Cart)= 0.00006535 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 -0.00000 -0.00000 -0.00000 3.29316 R2 3.24034 0.00000 0.00000 0.00000 0.00000 3.24034 R3 2.53644 0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 -0.00000 -0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 -0.00000 -0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 0.00000 -0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 -0.00000 -0.00000 -0.00000 -0.00000 2.53377 R12 2.74550 0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 -0.00000 -0.00000 0.00000 0.00000 2.45932 R14 2.60198 0.00000 -0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 -0.00000 -0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 0.00000 0.00000 0.00000 0.00000 2.04127 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 -0.00000 -0.00000 -0.00000 -0.00000 2.86813 R19 2.05309 0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R21 2.96606 -0.00000 0.00000 0.00000 0.00000 2.96607 R22 2.77781 0.00000 0.00000 0.00000 0.00000 2.77781 R23 2.79750 -0.00000 0.00000 -0.00000 -0.00000 2.79750 R24 2.77885 0.00000 0.00000 0.00000 0.00000 2.77886 R25 2.99257 -0.00000 -0.00000 0.00000 0.00000 2.99258 R26 2.54414 0.00000 -0.00000 0.00000 0.00000 2.54414 R27 2.04474 -0.00000 0.00000 -0.00000 -0.00000 2.04474 R28 2.73955 -0.00000 -0.00000 -0.00001 -0.00001 2.73954 R29 2.55019 -0.00000 -0.00000 0.00000 0.00000 2.55020 R30 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R31 2.52315 -0.00000 -0.00000 0.00000 0.00000 2.52316 R32 2.79137 -0.00000 -0.00000 -0.00000 -0.00000 2.79136 R33 2.05064 0.00000 0.00000 0.00000 0.00000 2.05064 R34 2.58389 -0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R36 2.78902 -0.00000 0.00000 0.00000 0.00000 2.78902 R37 2.64634 -0.00000 -0.00000 -0.00000 -0.00000 2.64634 R38 2.64533 0.00000 -0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 -0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R41 2.64485 0.00000 -0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R43 2.64369 -0.00000 -0.00000 -0.00000 -0.00000 2.64369 R44 2.71270 -0.00000 0.00000 0.00000 0.00000 2.71270 R45 2.61928 -0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R47 2.04723 0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.55370 0.00000 -0.00000 -0.00000 -0.00000 1.55370 A2 1.86580 -0.00000 -0.00000 -0.00000 -0.00000 1.86579 A3 1.79392 0.00000 -0.00000 -0.00000 -0.00000 1.79392 A4 1.79324 0.00000 -0.00000 -0.00000 -0.00000 1.79324 A5 1.90961 -0.00000 0.00000 0.00000 0.00000 1.90961 A6 2.09549 0.00000 0.00000 0.00000 0.00000 2.09550 A7 2.27784 -0.00000 -0.00000 -0.00000 -0.00000 2.27783 A8 1.94999 0.00000 0.00000 0.00000 0.00000 1.94999 A9 2.00108 -0.00000 0.00000 0.00000 0.00000 2.00108 A10 2.15832 0.00000 -0.00000 -0.00000 -0.00000 2.15831 A11 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A12 1.92690 -0.00000 0.00000 -0.00000 -0.00000 1.92690 A13 2.21214 0.00000 -0.00000 -0.00000 -0.00000 2.21213 A14 2.14414 0.00000 0.00000 0.00000 0.00000 2.14415 A15 1.92601 0.00000 0.00000 -0.00000 -0.00000 1.92601 A16 1.88854 -0.00000 -0.00000 -0.00000 -0.00000 1.88853 A17 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A18 1.96016 -0.00000 -0.00000 -0.00000 -0.00000 1.96016 A19 1.87680 0.00000 0.00000 0.00000 0.00000 1.87680 A20 1.90688 0.00000 -0.00000 0.00000 0.00000 1.90688 A21 1.97487 0.00000 -0.00000 -0.00000 -0.00000 1.97487 A22 2.00860 -0.00000 -0.00000 -0.00000 -0.00000 2.00859 A23 2.00633 -0.00000 0.00000 -0.00000 -0.00000 2.00633 A24 2.11608 0.00000 0.00000 0.00001 0.00001 2.11608 A25 2.10961 0.00000 0.00000 0.00001 0.00001 2.10962 A26 2.02926 0.00000 -0.00000 0.00000 0.00000 2.02926 A27 2.16579 -0.00000 -0.00000 -0.00001 -0.00001 2.16578 A28 1.94794 0.00000 0.00000 0.00000 0.00000 1.94794 A29 2.07591 0.00000 0.00000 0.00001 0.00001 2.07592 A30 2.09364 -0.00000 0.00000 -0.00001 -0.00001 2.09364 A31 2.09936 -0.00000 -0.00000 -0.00000 -0.00000 2.09936 A32 2.08174 0.00000 0.00000 0.00000 0.00000 2.08174 A33 2.10196 0.00000 -0.00000 -0.00000 -0.00000 2.10196 A34 2.10946 -0.00000 -0.00000 -0.00000 -0.00000 2.10946 A35 2.07600 -0.00000 0.00000 0.00000 0.00000 2.07600 A36 2.08154 0.00000 0.00000 0.00000 0.00000 2.08154 A37 2.03166 -0.00000 -0.00000 0.00000 0.00000 2.03167 A38 2.06486 0.00000 0.00000 0.00000 0.00000 2.06487 A39 2.17064 -0.00000 -0.00000 -0.00001 -0.00001 2.17064 A40 2.13431 0.00000 0.00000 -0.00000 -0.00000 2.13430 A41 2.06297 0.00000 0.00000 -0.00000 -0.00000 2.06297 A42 2.11820 0.00000 0.00000 0.00000 0.00000 2.11820 A43 2.09611 -0.00000 -0.00000 0.00000 0.00000 2.09611 A44 2.19267 0.00000 0.00000 0.00001 0.00001 2.19267 A45 2.02851 -0.00000 -0.00000 -0.00000 -0.00000 2.02851 A46 2.13350 -0.00000 -0.00000 0.00001 0.00001 2.13351 A47 1.92954 0.00000 -0.00000 -0.00001 -0.00001 1.92953 A48 1.94413 0.00000 0.00000 -0.00000 -0.00000 1.94413 A49 1.99225 -0.00000 0.00000 0.00000 0.00000 1.99225 A50 2.19586 0.00000 0.00000 0.00000 0.00000 2.19586 A51 2.09498 -0.00000 -0.00000 -0.00000 -0.00000 2.09498 A52 1.93209 -0.00000 0.00000 0.00000 0.00000 1.93209 A53 2.10284 0.00000 -0.00000 -0.00000 -0.00000 2.10283 A54 2.24820 0.00000 0.00000 0.00000 0.00000 2.24820 A55 1.99670 0.00000 -0.00000 -0.00000 -0.00000 1.99670 A56 2.07765 -0.00000 -0.00000 -0.00000 -0.00000 2.07765 A57 2.20879 0.00000 0.00000 0.00000 0.00000 2.20879 A58 2.11891 -0.00000 0.00000 0.00000 0.00000 2.11891 A59 2.08757 -0.00000 -0.00000 -0.00000 -0.00000 2.08757 A60 2.07671 0.00000 -0.00000 -0.00000 -0.00000 2.07671 A61 2.10775 -0.00000 0.00000 0.00000 0.00000 2.10775 A62 2.10186 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-0.00000 -0.00873 D4 3.12197 0.00000 -0.00000 0.00000 0.00000 3.12197 D5 -0.84936 -0.00000 -0.00000 -0.00001 -0.00001 -0.84937 D6 1.68809 -0.00000 -0.00000 -0.00001 -0.00001 1.68808 D7 2.91115 -0.00000 -0.00000 -0.00002 -0.00002 2.91114 D8 -0.00816 -0.00000 0.00000 0.00000 0.00000 -0.00815 D9 3.13411 0.00000 0.00000 0.00000 0.00000 3.13412 D10 0.00732 -0.00000 -0.00000 -0.00001 -0.00001 0.00732 D11 -3.13052 0.00000 0.00000 0.00001 0.00001 -3.13051 D12 -0.00058 -0.00000 -0.00000 -0.00000 -0.00000 -0.00058 D13 3.11970 -0.00000 0.00000 -0.00001 -0.00001 3.11970 D14 0.00553 0.00000 -0.00000 -0.00000 -0.00000 0.00553 D15 -3.13673 -0.00000 0.00000 -0.00000 -0.00000 -3.13673 D16 -0.00451 0.00000 0.00000 0.00001 0.00001 -0.00450 D17 3.13351 -0.00000 -0.00000 -0.00001 -0.00001 3.13350 D18 -3.12184 0.00000 0.00000 0.00001 0.00001 -3.12183 D19 0.01618 -0.00000 -0.00000 -0.00000 -0.00000 0.01617 D20 -0.84258 -0.00000 0.00000 -0.00001 -0.00001 -0.84259 D21 -2.99359 -0.00000 0.00000 -0.00001 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-0.03495 D40 -2.58470 -0.00000 0.00000 -0.00001 -0.00001 -2.58471 D41 2.44946 0.00000 -0.00000 -0.00002 -0.00002 2.44944 D42 -0.10031 0.00000 0.00000 -0.00002 -0.00002 -0.10032 D43 0.07798 0.00000 0.00000 0.00001 0.00001 0.07799 D44 2.67105 0.00000 0.00000 0.00001 0.00001 2.67106 D45 -2.39297 0.00000 0.00000 0.00001 0.00001 -2.39296 D46 0.20010 0.00000 0.00000 0.00001 0.00001 0.20011 D47 -2.89972 0.00000 0.00000 0.00001 0.00001 -2.89970 D48 0.25881 0.00000 0.00000 0.00001 0.00001 0.25881 D49 -0.27819 -0.00000 -0.00000 0.00001 0.00001 -0.27818 D50 2.88034 -0.00000 -0.00000 0.00000 0.00000 2.88034 D51 2.27670 -0.00000 0.00000 0.00001 0.00001 2.27671 D52 -0.84796 -0.00000 0.00000 0.00000 0.00000 -0.84796 D53 0.06506 -0.00000 -0.00000 -0.00002 -0.00002 0.06504 D54 3.09164 -0.00000 -0.00000 -0.00001 -0.00001 3.09162 D55 -2.50837 -0.00000 0.00000 -0.00002 -0.00002 -2.50838 D56 0.51821 -0.00000 -0.00000 -0.00001 -0.00001 0.51820 D57 1.22664 -0.00000 0.00000 -0.00003 -0.00002 1.22661 D58 -2.02997 -0.00000 -0.00000 -0.00002 -0.00002 -2.02999 D59 -0.22248 -0.00000 -0.00000 -0.00001 -0.00001 -0.22249 D60 -2.56452 -0.00000 -0.00000 -0.00001 -0.00001 -2.56453 D61 2.28299 0.00000 0.00000 -0.00000 -0.00000 2.28299 D62 -0.05906 0.00000 0.00000 -0.00000 -0.00000 -0.05906 D63 3.13257 -0.00000 0.00000 -0.00000 -0.00000 3.13257 D64 -0.20336 -0.00000 0.00000 -0.00000 -0.00000 -0.20337 D65 -0.02615 -0.00000 0.00000 0.00000 0.00000 -0.02614 D66 2.92110 -0.00000 0.00000 0.00000 0.00000 2.92110 D67 -2.83580 0.00000 -0.00000 -0.00000 -0.00000 -2.83580 D68 0.48865 0.00000 0.00000 -0.00000 -0.00000 0.48865 D69 0.49639 0.00000 0.00000 -0.00000 -0.00000 0.49638 D70 -2.46235 -0.00000 0.00000 -0.00000 -0.00000 -2.46235 D71 -0.26150 0.00000 -0.00000 0.00000 0.00000 -0.26150 D72 2.68490 0.00000 -0.00000 0.00000 0.00000 2.68491 D73 2.76701 0.00000 -0.00000 0.00001 0.00001 2.76702 D74 -0.25585 0.00000 0.00000 0.00001 0.00001 -0.25585 D75 -0.07118 -0.00000 0.00000 -0.00006 -0.00006 -0.07125 D76 3.05470 -0.00000 0.00000 -0.00006 -0.00005 3.05465 D77 1.26047 -0.00000 0.00000 -0.00006 -0.00006 1.26042 D78 -1.89682 -0.00000 0.00000 -0.00005 -0.00005 -1.89687 D79 -2.68645 -0.00000 0.00000 -0.00006 -0.00006 -2.68652 D80 0.43943 -0.00000 0.00000 -0.00005 -0.00005 0.43938 D81 0.00836 0.00000 -0.00000 0.00000 0.00000 0.00837 D82 3.13964 0.00000 -0.00000 0.00001 0.00001 3.13965 D83 -3.12117 -0.00000 0.00000 -0.00000 -0.00000 -3.12117 D84 0.01011 -0.00000 0.00000 -0.00000 -0.00000 0.01011 D85 -2.95277 -0.00000 0.00000 -0.00003 -0.00003 -2.95280 D86 0.18935 -0.00000 0.00000 -0.00003 -0.00003 0.18932 D87 0.19957 -0.00000 0.00000 -0.00003 -0.00003 0.19954 D88 -2.94150 -0.00000 0.00000 -0.00003 -0.00003 -2.94153 D89 -3.13219 -0.00000 0.00000 -0.00000 -0.00000 -3.13219 D90 0.02200 -0.00000 0.00000 -0.00000 -0.00000 0.02199 D91 0.00888 -0.00000 0.00000 -0.00000 -0.00000 0.00888 D92 -3.12012 -0.00000 0.00000 -0.00000 -0.00000 -3.12012 D93 3.13415 0.00000 -0.00000 0.00000 0.00000 3.13415 D94 -0.00644 0.00000 -0.00000 0.00000 0.00000 -0.00644 D95 -0.00693 0.00000 -0.00000 0.00000 0.00000 -0.00693 D96 3.13566 -0.00000 -0.00000 -0.00000 -0.00000 3.13566 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D99 3.12442 -0.00000 0.00000 0.00000 0.00000 3.12442 D100 -0.01088 0.00000 -0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 0.00000 -0.00000 0.00000 0.00000 -0.00138 D102 -3.13954 0.00000 -0.00000 0.00000 0.00000 -3.13954 D103 3.13395 -0.00000 -0.00000 0.00000 0.00000 3.13395 D104 -0.00421 0.00000 -0.00000 0.00000 0.00000 -0.00421 D105 0.00330 0.00000 0.00000 -0.00000 -0.00000 0.00330 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D108 -0.00186 0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D110 3.14149 0.00000 0.00000 0.00000 0.00000 3.14150 D111 -3.13895 -0.00000 0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000308 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-8.175925D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695291 5.257309 7.294685 2 9 0 -1.100818 8.022708 3.891062 3 9 0 3.912798 9.708389 3.997497 4 8 0 3.114895 5.640130 4.848015 5 1 0 3.295273 5.419600 3.912537 6 7 0 5.250466 7.453937 0.932539 7 7 0 4.383866 6.031031 2.448318 8 7 0 4.972032 7.081488 3.069408 9 7 0 2.056596 7.510301 8.469259 10 7 0 -0.504615 9.396285 15.391869 11 6 0 4.574709 6.304182 1.169915 12 6 0 5.477632 7.916553 2.150267 13 6 0 4.954541 7.172621 4.519299 14 6 0 3.552134 6.930089 5.046560 15 6 0 2.440563 8.033169 4.940790 16 6 0 1.079876 7.561389 4.598064 17 6 0 0.133645 8.438845 4.214334 18 6 0 0.374087 9.858638 4.381704 19 6 0 1.662521 10.257992 4.341469 20 6 0 2.679090 9.399456 4.452163 21 6 0 3.098865 7.552758 6.298598 22 6 0 2.318458 6.883465 7.359218 23 6 0 1.041576 5.476938 8.864613 24 6 0 1.332571 6.725908 9.338963 25 6 0 0.939172 7.282747 10.647933 26 6 0 0.403096 6.470682 11.655029 27 6 0 0.027931 7.009344 12.875157 28 6 0 0.191208 8.379810 13.107586 29 6 0 0.732386 9.200526 12.112247 30 6 0 1.102038 8.651025 10.894638 31 6 0 -0.193618 8.942255 14.371002 32 1 0 4.213594 5.649964 0.389908 33 1 0 5.989071 8.831515 2.408594 34 1 0 0.850601 6.506708 4.674687 35 1 0 -0.454800 10.488609 4.699034 36 1 0 3.738312 8.328380 6.707347 37 1 0 0.478280 4.686885 9.339028 38 1 0 0.285260 5.404484 11.496232 39 1 0 -0.384952 6.373621 13.650003 40 1 0 0.859445 10.261568 12.294671 41 1 0 1.521723 9.280154 10.118940 42 1 0 5.338643 8.148592 4.802709 43 1 0 5.601557 6.395948 4.935112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200991 0.000000 3 F 5.966649 5.290481 0.000000 4 O 2.854475 4.936058 4.232111 0.000000 5 H 3.745025 5.109035 4.333851 0.977900 0.000000 6 N 7.611922 7.029592 4.033099 4.814718 4.103863 7 N 5.595923 6.010827 4.018063 2.742560 1.924271 8 N 5.649569 6.200041 2.980593 2.947865 2.506842 9 N 2.566347 5.584954 5.317304 4.210813 5.164210 10 N 9.356019 11.597876 12.224674 11.763606 12.729032 11 C 6.848343 6.524536 4.474592 4.012535 3.153001 12 C 6.916844 6.805706 3.011917 4.247644 3.755404 13 C 4.689765 6.146925 2.790632 2.416791 2.488857 14 C 3.361566 4.917210 2.991582 1.376442 1.906190 15 C 3.715058 3.693699 2.421495 2.487964 2.935741 16 C 3.599901 2.338395 3.604960 2.809807 3.156769 17 C 4.695687 1.342227 3.992588 4.137899 4.382101 18 C 5.603862 2.405559 3.562677 5.052256 5.334651 19 C 5.807702 3.582653 2.341821 4.867302 5.124441 20 C 5.119099 4.061769 1.350628 3.805149 4.063266 21 C 2.869024 4.863581 3.256424 2.400541 3.206591 22 C 1.742666 5.001742 4.671539 2.913132 3.869971 23 C 1.714717 5.983895 7.059597 4.523090 5.441093 24 C 2.543113 6.105956 6.639580 4.952193 5.916481 25 C 3.989786 7.096789 7.678183 6.408668 7.374829 26 C 4.706872 8.059139 9.024330 7.374220 8.331605 27 C 6.082054 9.111254 10.059318 8.708565 9.671162 28 C 6.767725 9.313494 9.930210 9.180105 10.146280 29 C 6.299608 8.505045 8.730528 8.433377 9.386109 30 C 4.982863 7.368679 7.522562 7.048315 8.000133 31 C 8.198845 10.559248 11.182987 10.608373 11.574150 32 H 7.360162 6.791978 5.438382 4.591509 3.647642 33 H 7.421952 7.288237 2.757614 4.939291 4.599951 34 H 3.023059 2.592366 4.481785 2.430643 2.781923 35 H 6.223086 2.674103 4.491860 6.022679 6.354249 36 H 3.735021 5.607323 3.046007 3.327530 4.058109 37 H 2.446597 6.580395 8.095886 5.294300 6.157851 38 H 4.434281 8.161796 9.376228 7.229188 8.159218 39 H 6.779648 9.923149 11.079810 9.500629 10.453347 40 H 7.123279 8.914919 8.858446 9.049720 9.981888 41 H 4.918315 6.873526 6.585794 6.600805 7.521223 42 H 5.276692 6.504891 2.261497 3.352535 3.523515 43 H 4.703510 6.975544 3.834488 2.600449 2.705155 6 7 8 9 10 6 N 0.000000 7 N 2.252386 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185727 6.622398 6.151588 0.000000 10 N 15.683300 14.239301 13.681922 7.618351 0.000000 11 C 1.354596 1.321116 2.090489 7.815116 15.415077 12 C 1.322301 2.200080 1.340816 7.197096 14.605373 13 C 3.609925 2.432665 1.452857 4.910631 12.367694 14 C 4.481508 2.872445 2.438885 3.779967 11.382652 15 C 4.929213 3.741310 3.288784 3.587606 10.943364 16 C 5.553507 4.228445 4.209034 3.992836 11.062716 17 C 6.158091 5.194301 5.153955 4.760706 11.236608 18 C 6.438821 5.870851 5.529537 5.005359 11.054846 19 C 5.688311 5.371866 4.760375 4.974309 11.293820 20 C 4.773340 4.274102 3.541549 4.482573 11.393557 21 C 5.782193 4.334921 3.762781 2.408297 9.953453 22 C 7.086911 5.395321 5.048082 1.301417 8.877358 23 C 9.194622 7.255809 7.183833 2.306758 7.768981 24 C 9.303112 7.567975 7.258060 1.376906 6.866137 25 C 10.630403 8.981448 8.587113 2.459073 5.390407 26 C 11.808285 10.040087 9.744801 3.736844 4.831880 27 C 13.042188 11.342408 10.981896 4.876308 3.509264 28 C 13.216850 11.692525 11.194058 5.074426 2.595253 29 C 12.183986 10.806042 10.209694 4.228683 3.510614 30 C 10.857528 9.432661 8.869866 2.845153 4.833408 31 C 14.575508 13.098816 12.564729 6.476460 1.159755 32 H 2.150319 2.100300 3.131168 8.566762 16.166486 33 H 2.149883 3.228153 2.129234 7.344496 14.527641 34 H 5.853181 4.203207 4.460211 4.106141 11.182318 35 H 7.479691 6.953302 6.611706 5.421441 10.748599 36 H 6.033214 4.881996 4.038738 2.569388 9.724390 37 H 10.054819 8.033816 8.076884 3.349516 7.731845 38 H 11.850956 9.952682 9.787213 4.090802 5.633326 39 H 13.952022 12.179357 11.880545 5.838948 3.490690 40 H 12.500477 11.281385 10.589228 4.861730 3.493137 41 H 10.081099 8.808354 8.150746 2.477885 5.650072 42 H 3.933006 3.307388 2.068198 4.962140 12.158566 43 H 4.154900 2.792862 2.084975 5.128229 12.475221 11 12 13 14 15 11 C 0.000000 12 C 2.091913 0.000000 13 C 3.480924 2.537592 0.000000 14 C 4.057806 3.615131 1.517752 0.000000 15 C 4.665133 4.126065 2.690405 1.569574 0.000000 16 C 5.054367 5.045603 3.894916 2.590704 1.480374 17 C 5.792091 5.752509 4.993732 3.828187 2.452383 18 C 6.371419 5.898914 5.311702 4.372462 2.813403 19 C 5.845700 4.983852 4.515366 3.891367 2.431949 20 C 4.893592 3.915299 3.184490 2.685757 1.470507 21 C 5.480917 4.795783 2.598835 1.469956 1.583603 22 C 6.613147 6.179064 3.885574 2.621549 2.680582 23 C 8.507393 8.409088 6.088381 4.795005 4.887522 24 C 8.799015 8.383110 6.045443 4.836618 4.720223 25 C 10.198409 9.654516 7.327720 6.190907 5.948848 26 C 11.285730 10.871153 8.492762 7.334805 7.188438 27 C 12.577088 12.064226 9.701469 8.585640 8.356027 28 C 12.885314 12.174718 9.894712 8.853116 8.477991 29 C 11.953531 11.108871 8.921427 7.939132 7.463940 30 C 10.589493 9.805576 7.594235 6.569978 6.133654 31 C 14.281634 13.511533 11.255719 10.248156 9.833323 32 H 1.080193 3.135935 4.463111 4.874490 5.434504 33 H 3.149945 1.079563 2.877022 4.063612 4.431848 34 H 5.117951 5.456169 4.160517 2.759677 2.220106 35 H 7.433712 6.950212 6.347365 5.370229 3.804045 36 H 5.954838 4.895081 2.757272 2.179013 2.211793 37 H 9.280667 9.332876 7.031755 5.736360 5.864526 38 H 11.217917 10.982636 8.579399 7.389060 7.384385 39 H 13.429656 12.999788 10.607467 9.477845 9.305269 40 H 12.378380 11.390158 9.314925 8.419290 7.845079 41 H 9.912728 9.000465 6.897964 5.947640 5.404857 42 H 4.145194 2.666198 1.086451 2.176196 2.903663 43 H 3.903786 3.175368 1.093047 2.120816 3.559833 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770737 2.379690 1.349506 0.000000 20 C 2.440750 2.731049 2.351351 1.335197 0.000000 21 C 2.639736 3.731198 4.051664 3.634795 2.644962 22 C 3.101231 4.133147 4.636574 4.574330 3.861506 23 C 4.748668 5.587694 6.304071 6.610816 6.126770 24 C 4.820582 5.534745 5.941978 6.128575 5.730775 25 C 6.057917 6.586094 6.798541 7.010479 6.774610 26 C 7.172756 7.701312 8.023735 8.331748 8.101798 27 C 8.361914 8.778639 8.965324 9.276284 9.148120 28 C 8.594854 8.893635 8.852197 9.084996 9.063420 29 C 7.698732 7.957115 7.766774 7.897366 7.906081 30 C 6.390199 6.753464 6.663824 6.770563 6.674783 31 C 9.951829 10.174401 10.047294 10.284355 10.336578 32 H 5.584112 6.249006 6.956234 6.584583 5.737187 33 H 5.523331 6.140106 6.039553 4.948725 3.931247 34 H 1.082030 2.111659 3.398285 3.852581 3.429414 35 H 3.306666 2.186946 1.088400 2.159650 3.326930 36 H 3.479171 4.384170 4.366728 3.691842 2.712012 37 H 5.576866 6.360697 7.164701 7.577286 7.136759 38 H 7.271065 7.890271 8.394277 8.754658 8.444473 39 H 9.246303 9.672949 9.930903 10.292196 10.155998 40 H 8.159493 8.315104 7.938071 7.993646 8.096868 41 H 5.799091 6.123637 5.879420 5.861328 5.784988 42 H 4.303926 5.246183 5.267668 4.263354 2.959859 43 H 4.681608 5.881413 6.294675 5.548316 4.218426 21 22 23 24 25 21 C 0.000000 22 C 1.477126 0.000000 23 C 3.889202 2.423832 0.000000 24 C 3.612104 2.217248 1.367338 0.000000 25 C 4.863527 3.588524 2.540012 1.475884 0.000000 26 C 6.093390 4.721546 3.030116 2.508630 1.400381 27 C 7.278534 5.973939 4.411372 3.779826 2.421907 28 C 7.449886 6.309357 5.210817 4.270904 2.795155 29 C 6.489521 5.520479 4.950539 3.764978 2.421746 30 C 5.130019 4.135595 3.768220 2.485829 1.399848 31 C 8.828071 7.727500 6.622269 5.706388 4.230652 32 H 6.306812 7.326960 9.050539 9.462745 10.891047 33 H 5.012050 6.463511 8.798356 8.610841 9.787077 34 H 2.964118 3.082734 4.318839 4.694232 6.024097 35 H 4.879176 5.269212 6.686407 6.235508 6.900008 36 H 1.085153 2.128074 4.478493 3.909080 4.945377 37 H 4.932028 3.482939 1.080072 2.210753 2.943494 38 H 6.288629 4.841091 2.739103 2.738034 2.162193 39 H 8.220128 6.866029 5.073360 4.653929 3.404737 40 H 6.950219 6.156216 5.889920 4.632596 3.404626 41 H 4.479540 3.740985 4.033401 2.677371 2.146820 42 H 2.758498 4.154251 6.488573 6.216932 7.366932 43 H 3.075837 4.110074 6.089252 6.142233 7.427017 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787387 2.424782 1.398981 0.000000 30 C 2.412593 2.787701 2.408383 1.386061 0.000000 31 C 3.720383 2.454136 1.435498 2.454824 3.721377 32 H 11.920421 13.238170 13.615102 12.733364 11.359468 33 H 11.057721 12.182135 12.177343 11.042182 9.794315 34 H 6.994764 8.256944 8.663550 7.911253 6.584003 35 H 8.078712 8.898725 8.692992 7.617368 6.647253 36 H 6.249341 7.317695 7.317626 6.245733 4.958573 37 H 2.924286 4.254508 5.284140 5.303610 4.303882 38 H 1.084380 2.131484 3.384947 3.871606 3.401333 39 H 2.147176 1.083975 2.156611 3.406542 3.871659 40 H 3.871461 3.406661 2.156012 1.084081 2.147741 41 H 3.391759 3.871011 3.393066 2.145383 1.083350 42 H 8.609837 9.729644 9.773461 8.703650 7.437262 43 H 8.496286 9.720385 9.999846 9.115139 7.800449 31 32 33 34 35 31 C 0.000000 32 H 15.024437 0.000000 33 H 13.466146 4.165295 0.000000 34 H 10.051905 5.513897 6.078139 0.000000 35 H 9.798285 7.985922 7.036729 4.190489 0.000000 36 H 8.635307 6.878216 4.878354 3.973546 5.126607 37 H 6.624227 9.745093 9.776384 5.020603 7.487335 38 H 4.583606 11.783145 11.263355 6.933108 8.520441 39 H 2.674758 14.053485 13.154417 9.060938 9.851794 40 H 2.675944 13.200023 11.229097 8.494893 7.711841 41 H 4.597456 10.727466 8.922326 6.146730 5.894268 42 H 11.080977 5.194391 2.573174 4.780658 6.249033 43 H 11.362384 4.810594 3.530643 4.759377 7.313349 36 37 38 39 40 36 H 0.000000 37 H 5.551039 0.000000 38 H 6.588334 2.281609 0.000000 39 H 8.308000 4.709008 2.455023 0.000000 40 H 6.575962 6.321251 4.955649 4.301346 0.000000 41 H 4.178290 4.774428 4.294950 4.954973 2.477013 42 H 2.494200 7.495647 8.824401 10.685723 8.980946 43 H 3.216643 6.968740 8.502607 10.572990 9.570463 41 42 43 41 H 0.000000 42 H 6.641658 0.000000 43 H 7.199706 1.777193 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248755 0.0642522 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8925817702 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8584646494 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000012 -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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 917. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1224 241. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 917. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3255 241. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001608 0.000000315 0.000000324 2 9 0.000000407 -0.000001871 -0.000000105 3 9 -0.000000624 0.000001157 -0.000000097 4 8 0.000001413 0.000000361 -0.000000333 5 1 0.000001357 0.000000472 0.000000460 6 7 0.000000646 0.000000832 0.000001595 7 7 0.000001262 0.000001401 -0.000000543 8 7 0.000000751 0.000002286 0.000000967 9 7 0.000000196 0.000000364 -0.000000565 10 7 -0.000001643 -0.000001175 0.000000202 11 6 0.000000231 0.000000795 -0.000001559 12 6 -0.000000160 0.000003431 -0.000000569 13 6 0.000001440 0.000001920 0.000000292 14 6 0.000000284 0.000000441 0.000000721 15 6 -0.000000016 0.000000472 0.000000747 16 6 0.000000507 -0.000000930 -0.000000165 17 6 -0.000001317 -0.000002121 -0.000000359 18 6 -0.000001324 -0.000000196 0.000000125 19 6 -0.000001599 -0.000001489 0.000000021 20 6 -0.000002148 0.000000180 -0.000000477 21 6 -0.000000017 0.000001134 -0.000001236 22 6 0.000000771 0.000000317 0.000000006 23 6 0.000000800 -0.000001444 0.000000648 24 6 0.000000294 -0.000001009 0.000000010 25 6 0.000000152 -0.000001209 -0.000000130 26 6 0.000000168 -0.000001374 0.000000567 27 6 0.000000149 -0.000002051 -0.000000193 28 6 -0.000000871 -0.000000409 0.000000493 29 6 -0.000000973 -0.000000551 -0.000000708 30 6 -0.000000669 0.000000698 0.000000391 31 6 -0.000000686 -0.000001894 -0.000001309 32 1 0.000001362 0.000000971 0.000000396 33 1 -0.000000658 0.000001947 0.000000220 34 1 0.000000787 -0.000000775 0.000000216 35 1 -0.000001942 -0.000002045 -0.000000296 36 1 -0.000000609 0.000000726 0.000000110 37 1 0.000001920 -0.000000810 0.000000133 38 1 0.000001268 -0.000000789 0.000000095 39 1 0.000000650 -0.000001387 -0.000000235 40 1 -0.000001937 -0.000000683 -0.000000270 41 1 -0.000001380 -0.000000356 0.000000153 42 1 -0.000000181 0.000001832 0.000000083 43 1 0.000000331 0.000002516 0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003431 RMS 0.000001047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001217 RMS 0.000000295 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= -4.96D-11 DEPred=-8.18D-11 R= 6.06D-01 Trust test= 6.06D-01 RLast= 1.72D-04 DXMaxT set to 1.85D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= -1 1 0 Eigenvalues --- 0.00209 0.00366 0.00463 0.01062 0.01091 Eigenvalues --- 0.01245 0.01455 0.01525 0.01694 0.01797 Eigenvalues --- 0.01861 0.01891 0.01894 0.02031 0.02097 Eigenvalues --- 0.02104 0.02152 0.02159 0.02187 0.02196 Eigenvalues --- 0.02212 0.02217 0.02221 0.02262 0.02373 Eigenvalues --- 0.02420 0.02495 0.02512 0.02538 0.02596 Eigenvalues --- 0.02893 0.03300 0.04106 0.05081 0.05328 Eigenvalues --- 0.05456 0.05812 0.06314 0.06686 0.06827 Eigenvalues --- 0.07760 0.08492 0.09226 0.10222 0.12119 Eigenvalues --- 0.13130 0.15049 0.15699 0.15857 0.15961 Eigenvalues --- 0.16000 0.16001 0.16006 0.16065 0.16136 Eigenvalues --- 0.16869 0.17612 0.18396 0.20392 0.20723 Eigenvalues --- 0.21954 0.22351 0.22726 0.22912 0.23754 Eigenvalues --- 0.23931 0.24019 0.24600 0.24636 0.24954 Eigenvalues --- 0.25005 0.25100 0.25874 0.25955 0.27581 Eigenvalues --- 0.29281 0.30020 0.30567 0.31271 0.32455 Eigenvalues --- 0.33077 0.34083 0.34598 0.34715 0.34980 Eigenvalues --- 0.35072 0.35192 0.35224 0.35333 0.35403 Eigenvalues --- 0.35411 0.35442 0.35635 0.35735 0.35796 Eigenvalues --- 0.35962 0.36106 0.36613 0.40745 0.41988 Eigenvalues --- 0.42443 0.42548 0.43547 0.45816 0.46515 Eigenvalues --- 0.46702 0.47964 0.48434 0.49026 0.50014 Eigenvalues --- 0.50716 0.51357 0.51586 0.53117 0.53302 Eigenvalues --- 0.54925 0.56179 0.56697 0.57859 0.60298 Eigenvalues --- 0.64304 0.68411 1.28569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-5.15130423D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08545845D-03 Quartic linear search produced a step of -0.29106. Iteration 1 RMS(Cart)= 0.00001145 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 0.00000 -0.00000 0.00000 3.29316 R2 3.24034 -0.00000 -0.00000 0.00000 0.00000 3.24035 R3 2.53644 -0.00000 -0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 -0.00000 -0.00000 0.00000 0.00000 1.84796 R6 2.60110 0.00000 -0.00000 0.00000 0.00000 2.60110 R7 2.55982 -0.00000 0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 0.00000 -0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 -0.00000 -0.00000 0.00000 -0.00000 2.49655 R11 2.53377 0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 -0.00000 -0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R15 2.19162 0.00000 0.00000 -0.00000 0.00000 2.19162 R16 2.04127 -0.00000 -0.00000 0.00000 -0.00000 2.04127 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86813 0.00000 0.00000 0.00000 0.00000 2.86814 R19 2.05309 -0.00000 -0.00000 0.00000 -0.00000 2.05309 R20 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 0.00000 -0.00000 -0.00000 -0.00000 2.96606 R22 2.77781 -0.00000 -0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 -0.00000 0.00000 -0.00000 0.00000 2.79750 R24 2.77886 -0.00000 -0.00000 0.00000 -0.00000 2.77886 R25 2.99258 -0.00000 -0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 0.00000 -0.00000 0.00000 0.00000 2.54414 R27 2.04474 -0.00000 0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 0.00000 0.00000 -0.00000 0.00000 2.73954 R29 2.55020 -0.00000 -0.00000 -0.00000 -0.00000 2.55020 R30 2.05678 -0.00000 -0.00000 0.00000 -0.00000 2.05678 R31 2.52316 -0.00000 -0.00000 -0.00000 -0.00000 2.52315 R32 2.79136 0.00000 0.00000 -0.00000 0.00000 2.79136 R33 2.05064 -0.00000 -0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 -0.00000 -0.00000 -0.00000 -0.00000 2.58389 R35 2.04104 -0.00000 -0.00000 0.00000 -0.00000 2.04104 R36 2.78902 -0.00000 -0.00000 -0.00000 -0.00000 2.78902 R37 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R38 2.64533 0.00000 0.00000 0.00000 0.00000 2.64533 R39 2.61822 -0.00000 -0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 -0.00000 -0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R42 2.04842 -0.00000 -0.00000 0.00000 -0.00000 2.04842 R43 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R44 2.71270 -0.00000 -0.00000 -0.00000 -0.00000 2.71270 R45 2.61928 -0.00000 -0.00000 -0.00000 -0.00000 2.61928 R46 2.04862 -0.00000 -0.00000 0.00000 0.00000 2.04862 R47 2.04724 -0.00000 -0.00000 -0.00000 -0.00000 2.04723 A1 1.55370 0.00000 0.00000 0.00000 0.00000 1.55370 A2 1.86579 0.00000 0.00000 -0.00000 0.00000 1.86579 A3 1.79392 0.00000 0.00000 0.00000 0.00000 1.79392 A4 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A5 1.90961 -0.00000 -0.00000 -0.00000 -0.00000 1.90961 A6 2.09550 -0.00000 -0.00000 0.00000 -0.00000 2.09550 A7 2.27783 0.00000 0.00000 -0.00000 0.00000 2.27783 A8 1.94999 -0.00000 -0.00000 0.00000 0.00000 1.94999 A9 2.00108 -0.00000 -0.00000 -0.00000 -0.00000 2.00108 A10 2.15831 0.00000 0.00000 0.00000 0.00000 2.15832 A11 2.12379 0.00000 -0.00000 0.00000 0.00000 2.12379 A12 1.92690 -0.00000 0.00000 -0.00000 -0.00000 1.92690 A13 2.21213 0.00000 0.00000 0.00000 0.00000 2.21213 A14 2.14415 0.00000 -0.00000 0.00000 -0.00000 2.14415 A15 1.92601 -0.00000 0.00000 -0.00000 -0.00000 1.92601 A16 1.88853 0.00000 0.00000 -0.00000 0.00000 1.88853 A17 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A18 1.96016 0.00000 0.00000 0.00000 0.00000 1.96016 A19 1.87680 -0.00000 -0.00000 -0.00000 -0.00000 1.87680 A20 1.90688 -0.00000 -0.00000 0.00000 0.00000 1.90688 A21 1.97487 -0.00000 0.00000 -0.00000 -0.00000 1.97487 A22 2.00859 -0.00000 0.00000 -0.00000 0.00000 2.00860 A23 2.00633 -0.00000 0.00000 -0.00000 0.00000 2.00633 A24 2.11608 0.00000 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2.11820 A43 2.09611 -0.00000 -0.00000 -0.00000 -0.00000 2.09611 A44 2.19267 -0.00000 -0.00000 -0.00000 -0.00000 2.19267 A45 2.02851 0.00000 0.00000 -0.00000 0.00000 2.02851 A46 2.13351 -0.00000 -0.00000 0.00000 0.00000 2.13351 A47 1.92953 0.00000 0.00000 -0.00000 0.00000 1.92954 A48 1.94413 0.00000 0.00000 -0.00000 0.00000 1.94413 A49 1.99225 -0.00000 -0.00000 -0.00000 -0.00000 1.99225 A50 2.19586 -0.00000 -0.00000 0.00000 -0.00000 2.19586 A51 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A52 1.93209 -0.00000 -0.00000 -0.00000 -0.00000 1.93209 A53 2.10283 0.00000 0.00000 0.00000 0.00000 2.10284 A54 2.24820 0.00000 -0.00000 0.00000 -0.00000 2.24820 A55 1.99670 0.00000 0.00000 0.00000 0.00000 1.99670 A56 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A57 2.20879 -0.00000 -0.00000 -0.00000 -0.00000 2.20879 A58 2.11891 -0.00000 -0.00000 -0.00000 -0.00000 2.11891 A59 2.08757 0.00000 0.00000 0.00000 0.00000 2.08757 A60 2.07671 0.00000 0.00000 0.00000 0.00000 2.07671 A61 2.10775 -0.00000 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-0.00000 3.13443 D3 -0.00873 0.00000 0.00000 -0.00000 0.00000 -0.00873 D4 3.12197 0.00000 -0.00000 0.00000 0.00000 3.12197 D5 -0.84937 -0.00000 0.00000 -0.00001 -0.00001 -0.84938 D6 1.68808 0.00000 0.00000 -0.00001 -0.00001 1.68807 D7 2.91114 -0.00000 0.00000 -0.00001 -0.00001 2.91113 D8 -0.00815 -0.00000 -0.00000 -0.00000 -0.00000 -0.00816 D9 3.13412 -0.00000 -0.00000 -0.00000 -0.00000 3.13412 D10 0.00732 0.00000 0.00000 0.00000 0.00000 0.00732 D11 -3.13051 -0.00000 -0.00000 0.00000 -0.00000 -3.13051 D12 -0.00058 0.00000 0.00000 -0.00000 -0.00000 -0.00058 D13 3.11970 0.00000 0.00000 0.00000 0.00000 3.11970 D14 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.13673 -0.00000 0.00000 0.00000 0.00000 -3.13673 D16 -0.00450 -0.00000 -0.00000 -0.00000 -0.00000 -0.00450 D17 3.13350 0.00000 0.00000 0.00000 0.00000 3.13350 D18 -3.12183 -0.00000 -0.00000 -0.00000 -0.00001 -3.12184 D19 0.01617 0.00000 0.00000 -0.00000 -0.00000 0.01617 D20 -0.84259 0.00000 0.00000 0.00001 0.00001 -0.84258 D21 -2.99360 0.00000 0.00000 0.00001 0.00001 -2.99359 D22 1.21624 -0.00000 0.00000 0.00001 0.00001 1.21625 D23 2.27256 0.00000 0.00000 0.00001 0.00002 2.27257 D24 0.12155 0.00000 0.00000 0.00001 0.00001 0.12156 D25 -1.95180 -0.00000 0.00000 0.00001 0.00001 -1.95178 D26 -0.00443 0.00000 0.00000 0.00000 0.00000 -0.00443 D27 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13207 D28 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D29 -3.13471 -0.00000 0.00000 -0.00000 -0.00000 -3.13471 D30 1.17087 0.00000 -0.00000 0.00001 0.00000 1.17087 D31 -1.32504 0.00000 -0.00000 0.00001 0.00000 -1.32503 D32 -2.63035 0.00000 -0.00000 0.00001 0.00000 -2.63035 D33 -3.00357 0.00000 -0.00000 0.00001 0.00001 -3.00356 D34 0.78371 0.00000 -0.00000 0.00001 0.00001 0.78372 D35 -0.52160 0.00000 -0.00000 0.00001 0.00001 -0.52160 D36 -0.90516 0.00000 -0.00000 0.00001 0.00001 -0.90516 D37 2.88212 0.00000 -0.00000 0.00001 0.00001 2.88213 D38 1.57680 0.00000 -0.00000 0.00001 0.00001 1.57681 D39 -0.03495 -0.00000 0.00000 -0.00000 0.00000 -0.03495 D40 -2.58471 0.00000 0.00000 0.00000 0.00001 -2.58471 D41 2.44944 -0.00000 0.00001 -0.00000 0.00000 2.44944 D42 -0.10032 0.00000 0.00000 0.00000 0.00000 -0.10032 D43 0.07799 0.00000 -0.00000 0.00000 0.00000 0.07799 D44 2.67106 -0.00000 -0.00000 0.00000 -0.00000 2.67106 D45 -2.39296 0.00000 -0.00000 0.00000 0.00000 -2.39296 D46 0.20011 -0.00000 -0.00000 0.00000 -0.00000 0.20011 D47 -2.89970 -0.00000 -0.00000 0.00001 0.00000 -2.89970 D48 0.25881 -0.00000 -0.00000 0.00001 0.00001 0.25882 D49 -0.27818 -0.00000 -0.00000 0.00000 -0.00000 -0.27818 D50 2.88034 0.00000 -0.00000 0.00000 0.00000 2.88034 D51 2.27671 0.00000 -0.00000 0.00001 0.00000 2.27671 D52 -0.84796 0.00000 -0.00000 0.00001 0.00001 -0.84795 D53 0.06504 -0.00000 0.00001 -0.00001 -0.00000 0.06504 D54 3.09162 -0.00000 0.00000 -0.00001 -0.00000 3.09162 D55 -2.50838 -0.00000 0.00000 -0.00000 0.00000 -2.50838 D56 0.51820 0.00000 0.00000 -0.00000 0.00000 0.51820 D57 1.22661 -0.00000 0.00001 -0.00001 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-0.07124 D76 3.05465 -0.00000 0.00002 -0.00001 0.00001 3.05466 D77 1.26042 0.00000 0.00002 -0.00001 0.00001 1.26042 D78 -1.89687 -0.00000 0.00001 -0.00001 0.00000 -1.89687 D79 -2.68652 0.00000 0.00002 -0.00001 0.00001 -2.68650 D80 0.43938 0.00000 0.00002 -0.00001 0.00001 0.43939 D81 0.00837 0.00000 -0.00000 0.00000 -0.00000 0.00837 D82 3.13965 0.00000 -0.00000 0.00000 0.00000 3.13965 D83 -3.12117 -0.00000 0.00000 -0.00000 0.00000 -3.12117 D84 0.01011 0.00000 0.00000 0.00000 0.00000 0.01011 D85 -2.95280 -0.00000 0.00001 -0.00001 -0.00000 -2.95280 D86 0.18932 -0.00000 0.00001 -0.00001 -0.00000 0.18932 D87 0.19954 -0.00000 0.00001 -0.00001 -0.00000 0.19954 D88 -2.94153 -0.00000 0.00001 -0.00001 -0.00000 -2.94153 D89 -3.13219 0.00000 0.00000 -0.00000 0.00000 -3.13219 D90 0.02199 0.00000 0.00000 -0.00000 0.00000 0.02199 D91 0.00888 -0.00000 0.00000 -0.00000 -0.00000 0.00888 D92 -3.12012 -0.00000 0.00000 -0.00000 -0.00000 -3.12012 D93 3.13415 -0.00000 -0.00000 -0.00000 -0.00000 3.13415 D94 -0.00644 0.00000 -0.00000 0.00000 -0.00000 -0.00644 D95 -0.00693 0.00000 -0.00000 0.00000 -0.00000 -0.00693 D96 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D99 3.12442 0.00000 -0.00000 0.00000 0.00000 3.12442 D100 -0.01088 0.00000 -0.00000 0.00000 -0.00000 -0.01088 D101 -0.00138 -0.00000 -0.00000 -0.00000 -0.00000 -0.00138 D102 -3.13954 -0.00000 -0.00000 -0.00000 -0.00000 -3.13954 D103 3.13395 0.00000 -0.00000 0.00000 0.00000 3.13395 D104 -0.00421 -0.00000 -0.00000 0.00000 -0.00000 -0.00421 D105 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D106 -3.14002 -0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D107 3.14145 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00186 -0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D110 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D111 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 -0.00000 -0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.675679D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695308 5.257309 7.294692 2 9 0 -1.100816 8.022715 3.891065 3 9 0 3.912803 9.708384 3.997486 4 8 0 3.114893 5.640131 4.848019 5 1 0 3.295265 5.419601 3.912540 6 7 0 5.250471 7.453928 0.932537 7 7 0 4.383843 6.031041 2.448315 8 7 0 4.972027 7.081489 3.069406 9 7 0 2.056595 7.510307 8.469259 10 7 0 -0.504635 9.396280 15.391865 11 6 0 4.574690 6.304187 1.169912 12 6 0 5.477643 7.916544 2.150264 13 6 0 4.954541 7.172619 4.519297 14 6 0 3.552134 6.930090 5.046561 15 6 0 2.440565 8.033172 4.940791 16 6 0 1.079877 7.561394 4.598069 17 6 0 0.133647 8.438849 4.214335 18 6 0 0.374092 9.858643 4.381700 19 6 0 1.662527 10.257992 4.341459 20 6 0 2.679094 9.399456 4.452155 21 6 0 3.098868 7.552763 6.298599 22 6 0 2.318462 6.883470 7.359220 23 6 0 1.041592 5.476935 8.864620 24 6 0 1.332577 6.725909 9.338966 25 6 0 0.939174 7.282747 10.647935 26 6 0 0.403103 6.470679 11.655031 27 6 0 0.027935 7.009339 12.875158 28 6 0 0.191200 8.379807 13.107586 29 6 0 0.732372 9.200527 12.112246 30 6 0 1.102029 8.651027 10.894638 31 6 0 -0.193632 8.942250 14.370999 32 1 0 4.213562 5.649974 0.389905 33 1 0 5.989100 8.831495 2.408591 34 1 0 0.850599 6.506714 4.674701 35 1 0 -0.454793 10.488616 4.699029 36 1 0 3.738317 8.328383 6.707347 37 1 0 0.478303 4.686879 9.339038 38 1 0 0.285276 5.404480 11.496236 39 1 0 -0.384945 6.373614 13.650005 40 1 0 0.859422 10.261570 12.294668 41 1 0 1.521710 9.280159 10.118939 42 1 0 5.338650 8.148587 4.802708 43 1 0 5.601553 6.395941 4.935108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201005 0.000000 3 F 5.966651 5.290481 0.000000 4 O 2.854468 4.936058 4.232108 0.000000 5 H 3.745018 5.109030 4.333846 0.977900 0.000000 6 N 7.611921 7.029598 4.033092 4.814722 4.103868 7 N 5.595914 6.010805 4.018041 2.742557 1.924270 8 N 5.649563 6.200037 2.980581 2.947867 2.506846 9 N 2.566347 5.584950 5.317311 4.210811 5.164207 10 N 9.356016 11.597867 12.224690 11.763602 12.729027 11 C 6.848338 6.524522 4.474575 4.012537 3.153003 12 C 6.916845 6.805718 3.011917 4.247649 3.755411 13 C 4.689758 6.146925 2.790629 2.416791 2.488859 14 C 3.361562 4.917209 2.991580 1.376442 1.906190 15 C 3.715061 3.693700 2.421496 2.487965 2.935739 16 C 3.599908 2.338396 3.604960 2.809807 3.156765 17 C 4.695699 1.342226 3.992589 4.137899 4.382096 18 C 5.603875 2.405558 3.562678 5.052256 5.334647 19 C 5.807710 3.582651 2.341822 4.867300 5.124435 20 C 5.119105 4.061769 1.350629 3.805147 4.063261 21 C 2.869023 4.863581 3.256426 2.400541 3.206591 22 C 1.742667 5.001744 4.671543 2.913129 3.869969 23 C 1.714717 5.983908 7.059603 4.523085 5.441087 24 C 2.543112 6.105958 6.639588 4.952189 5.916476 25 C 3.989784 7.096788 7.678194 6.408664 7.374824 26 C 4.706869 8.059141 9.024341 7.374214 8.331599 27 C 6.082051 9.111253 10.059330 8.708560 9.671155 28 C 6.767722 9.313489 9.930225 9.180101 10.146275 29 C 6.299606 8.505036 8.730544 8.433375 9.386107 30 C 4.982862 7.368673 7.522577 7.048313 8.000131 31 C 8.198842 10.559240 11.183003 10.608369 11.574145 32 H 7.360154 6.791954 5.438362 4.591508 3.647642 33 H 7.421957 7.288262 2.757631 4.939299 4.599959 34 H 3.023062 2.592367 4.481785 2.430644 2.781923 35 H 6.223101 2.674102 4.491862 6.022679 6.354244 36 H 3.735018 5.607324 3.046012 3.327530 4.058110 37 H 2.446598 6.580412 8.095893 5.294294 6.157844 38 H 4.434278 8.161803 9.376235 7.229181 8.159210 39 H 6.779645 9.923150 11.079822 9.500622 10.453340 40 H 7.123279 8.914906 8.858464 9.049720 9.981887 41 H 4.918316 6.873516 6.585810 6.600806 7.521223 42 H 5.276686 6.504896 2.261502 3.352536 3.523518 43 H 4.703496 6.975541 3.834486 2.600444 2.705152 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354679 0.000000 9 N 8.185731 6.622391 6.151588 0.000000 10 N 15.683307 14.239295 13.681925 7.618351 0.000000 11 C 1.354596 1.321116 2.090491 7.815113 15.415075 12 C 1.322301 2.200081 1.340816 7.197103 14.605385 13 C 3.609924 2.432665 1.452857 4.910634 12.367700 14 C 4.481511 2.872439 2.438885 3.779967 11.382653 15 C 4.929218 3.741295 3.288781 3.587605 10.943364 16 C 5.553514 4.228429 4.209032 3.992831 11.062709 17 C 6.158097 5.194279 5.153952 4.760703 11.236603 18 C 6.438823 5.870828 5.529531 5.005361 11.054849 19 C 5.688309 5.371840 4.760366 4.974314 11.293831 20 C 4.773339 4.274080 3.541540 4.482578 11.393568 21 C 5.782195 4.334914 3.762780 2.408298 9.953456 22 C 7.086913 5.395314 5.048081 1.301417 8.877358 23 C 9.194623 7.255800 7.183830 2.306760 7.768977 24 C 9.303115 7.567967 7.258059 1.376907 6.866135 25 C 10.630407 8.981441 8.587113 2.459074 5.390406 26 C 11.808286 10.040079 9.744799 3.736845 4.831879 27 C 13.042191 11.342401 10.981896 4.876308 3.509264 28 C 13.216856 11.692519 11.194060 5.074427 2.595253 29 C 12.183994 10.806037 10.209699 4.228684 3.510613 30 C 10.857535 9.432656 8.869870 2.845155 4.833407 31 C 14.575514 13.098809 12.564732 6.476459 1.159755 32 H 2.150321 2.100300 3.131170 8.566755 16.166477 33 H 2.149884 3.228153 2.129234 7.344510 14.527662 34 H 5.853193 4.203197 4.460214 4.106129 11.182301 35 H 7.479694 6.953279 6.611699 5.421442 10.748601 36 H 6.033217 4.881991 4.038737 2.569391 9.724397 37 H 10.054820 8.033808 8.076881 3.349517 7.731839 38 H 11.850955 9.952673 9.787209 4.090803 5.633325 39 H 13.952024 12.179349 11.880543 5.838948 3.490689 40 H 12.500487 11.281382 10.589235 4.861731 3.493137 41 H 10.081109 8.808351 8.150752 2.477887 5.650071 42 H 3.933008 3.307389 2.068199 4.962145 12.158576 43 H 4.154897 2.792867 2.084975 5.128232 12.475229 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480925 2.537593 0.000000 14 C 4.057805 3.615137 1.517752 0.000000 15 C 4.665127 4.126074 2.690406 1.569574 0.000000 16 C 5.054360 5.045615 3.894916 2.590704 1.480374 17 C 5.792078 5.752521 4.993732 3.828186 2.452384 18 C 6.371402 5.898923 5.311702 4.372461 2.813404 19 C 5.845681 4.983857 4.515364 3.891364 2.431947 20 C 4.893577 3.915304 3.184488 2.685755 1.470507 21 C 5.480915 4.795789 2.598836 1.469956 1.583602 22 C 6.613144 6.179068 3.885573 2.621547 2.680582 23 C 8.507389 8.409092 6.088378 4.795003 4.887526 24 C 8.799011 8.383115 6.045443 4.836617 4.720224 25 C 10.198406 9.654524 7.327722 6.190907 5.948850 26 C 11.285725 10.871159 8.492762 7.334803 7.188439 27 C 12.577083 12.064233 9.701471 8.585639 8.356028 28 C 12.885311 12.174728 9.894717 8.853117 8.477991 29 C 11.953530 11.108884 8.921435 7.939134 7.463941 30 C 10.589492 9.805588 7.594242 6.569981 6.133655 31 C 14.281631 13.511544 11.255724 10.248156 9.833324 32 H 1.080193 3.135937 4.463112 4.874487 5.434492 33 H 3.149947 1.079563 2.877023 4.063622 4.431867 34 H 5.117951 5.456184 4.160519 2.759677 2.220106 35 H 7.433695 6.950220 6.347365 5.370228 3.804045 36 H 5.954836 4.895086 2.757273 2.179013 2.211793 37 H 9.280663 9.332878 7.031751 5.736357 5.864532 38 H 11.217911 10.982638 8.579395 7.389057 7.384386 39 H 13.429651 12.999793 10.607466 9.477843 9.305270 40 H 12.378381 11.390174 9.314935 8.419294 7.845080 41 H 9.912729 9.000480 6.897975 5.947644 5.404858 42 H 4.145197 2.666200 1.086451 2.176198 2.903667 43 H 3.903789 3.175365 1.093047 2.120815 3.559832 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770735 2.379688 1.349505 0.000000 20 C 2.440750 2.731049 2.351352 1.335196 0.000000 21 C 2.639735 3.731198 4.051665 3.634795 2.644964 22 C 3.101230 4.133149 4.636578 4.574334 3.861510 23 C 4.748673 5.587705 6.304085 6.610828 6.126779 24 C 4.820581 5.534748 5.941986 6.128585 5.730783 25 C 6.057914 6.586096 6.798549 7.010490 6.774619 26 C 7.172754 7.701315 8.023745 8.331760 8.101808 27 C 8.361911 8.778641 8.965333 9.276296 9.148130 28 C 8.594849 8.893633 8.852202 9.085008 9.063431 29 C 7.698726 7.957111 7.766777 7.897377 7.906092 30 C 6.390194 6.753461 6.663827 6.770573 6.674793 31 C 9.951822 10.174397 10.047297 10.284366 10.336588 32 H 5.584098 6.248984 6.956209 6.584556 5.737166 33 H 5.523354 6.140131 6.039578 4.948747 3.931268 34 H 1.082030 2.111659 3.398284 3.852579 3.429413 35 H 3.306666 2.186946 1.088400 2.159650 3.326931 36 H 3.479171 4.384171 4.366731 3.691845 2.712017 37 H 5.576873 6.360711 7.164719 7.577301 7.136770 38 H 7.271064 7.890277 8.394288 8.754669 8.444481 39 H 9.246300 9.672952 9.930913 10.292209 10.156007 40 H 8.159485 8.315097 7.938070 7.993656 8.096879 41 H 5.799085 6.123632 5.879421 5.861337 5.784999 42 H 4.303931 5.246189 5.267673 4.263358 2.959864 43 H 4.681606 5.881410 6.294674 5.548314 4.218425 21 22 23 24 25 21 C 0.000000 22 C 1.477126 0.000000 23 C 3.889204 2.423833 0.000000 24 C 3.612105 2.217249 1.367338 0.000000 25 C 4.863529 3.588525 2.540011 1.475884 0.000000 26 C 6.093392 4.721546 3.030114 2.508630 1.400381 27 C 7.278535 5.973938 4.411369 3.779825 2.421907 28 C 7.449888 6.309357 5.210814 4.270903 2.795154 29 C 6.489524 5.520480 4.950538 3.764978 2.421746 30 C 5.130022 4.135596 3.768220 2.485829 1.399848 31 C 8.828073 7.727500 6.622265 5.706386 4.230651 32 H 6.306806 7.326954 9.050532 9.462737 10.891040 33 H 5.012061 6.463521 8.798364 8.610853 9.787092 34 H 2.964114 3.082727 4.318836 4.694222 6.024085 35 H 4.879176 5.269216 6.686424 6.235517 6.900017 36 H 1.085153 2.128074 4.478494 3.909083 4.945382 37 H 4.932030 3.482941 1.080072 2.210753 2.943492 38 H 6.288629 4.841091 2.739099 2.738034 2.162194 39 H 8.220129 6.866028 5.073357 4.653928 3.404737 40 H 6.950223 6.156217 5.889919 4.632596 3.404626 41 H 4.479545 3.740987 4.033403 2.677372 2.146821 42 H 2.758500 4.154251 6.488571 6.216934 7.366936 43 H 3.075838 4.110072 6.089243 6.142231 7.427019 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412594 2.787701 2.408382 1.386061 0.000000 31 C 3.720382 2.454135 1.435497 2.454823 3.721375 32 H 11.920412 13.238160 13.615094 12.733357 11.359462 33 H 11.057733 12.182150 12.177362 11.042205 9.794336 34 H 6.994753 8.256931 8.663535 7.911238 6.583990 35 H 8.078723 8.898735 8.692998 7.617370 6.647255 36 H 6.249344 7.317699 7.317632 6.245741 4.958581 37 H 2.924282 4.254503 5.284136 5.303607 4.303881 38 H 1.084380 2.131484 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156611 3.406543 3.871659 40 H 3.871462 3.406662 2.156012 1.084081 2.147741 41 H 3.391760 3.871011 3.393066 2.145383 1.083350 42 H 8.609839 9.729647 9.773469 8.703661 7.437272 43 H 8.496284 9.720385 9.999852 9.115149 7.800457 31 32 33 34 35 31 C 0.000000 32 H 15.024428 0.000000 33 H 13.466167 4.165297 0.000000 34 H 10.051888 5.513891 6.078161 0.000000 35 H 9.798289 7.985897 7.036754 4.190488 0.000000 36 H 8.635313 6.878212 4.878365 3.973543 5.126609 37 H 6.624222 9.745086 9.776391 5.020602 7.487356 38 H 4.583605 11.783135 11.263362 6.933098 8.520455 39 H 2.674757 14.053475 13.154429 9.060925 9.851806 40 H 2.675944 13.200017 11.229124 8.494876 7.711838 41 H 4.597455 10.727461 8.922351 6.146716 5.894265 42 H 11.080986 5.194393 2.573178 4.780662 6.249038 43 H 11.362390 4.810598 3.530637 4.759375 7.313348 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588335 2.281603 0.000000 39 H 8.308003 4.709003 2.455023 0.000000 40 H 6.575972 6.321248 4.955649 4.301347 0.000000 41 H 4.178300 4.774428 4.294950 4.954973 2.477012 42 H 2.494201 7.495644 8.824399 10.685725 8.980961 43 H 3.216646 6.968730 8.502600 10.572989 9.570477 41 42 43 41 H 0.000000 42 H 6.641672 0.000000 43 H 7.199718 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248761 0.0642522 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8927229232 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8586058001 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000010 -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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2293. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2319 1649. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2293. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2256 184. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001441 -0.000000155 0.000000110 2 9 -0.000000060 -0.000002192 -0.000000118 3 9 -0.000001249 0.000001051 -0.000000003 4 8 0.000001486 0.000000497 -0.000000169 5 1 0.000001370 0.000000698 0.000000417 6 7 0.000000384 0.000001716 0.000000224 7 7 0.000001361 0.000001290 0.000000129 8 7 0.000000468 0.000001753 0.000000109 9 7 0.000000124 0.000000206 0.000000032 10 7 -0.000001526 -0.000001274 0.000000010 11 6 0.000000924 0.000001314 -0.000000192 12 6 -0.000000265 0.000002278 -0.000000093 13 6 0.000000741 0.000001805 0.000000172 14 6 0.000000663 0.000000340 0.000000330 15 6 -0.000000188 0.000000326 0.000000567 16 6 0.000000184 -0.000000774 -0.000000159 17 6 -0.000000650 -0.000001711 -0.000000205 18 6 -0.000001600 -0.000000782 -0.000000115 19 6 -0.000001587 -0.000000758 -0.000000044 20 6 -0.000001192 0.000000119 -0.000000160 21 6 -0.000000145 0.000000946 -0.000000847 22 6 0.000000536 0.000000041 0.000000090 23 6 0.000001132 -0.000000890 0.000000186 24 6 0.000000494 -0.000000605 0.000000001 25 6 0.000000089 -0.000000763 -0.000000114 26 6 0.000000440 -0.000001166 0.000000134 27 6 0.000000087 -0.000001626 -0.000000030 28 6 -0.000000760 -0.000000837 0.000000008 29 6 -0.000001053 -0.000000473 -0.000000351 30 6 -0.000000745 -0.000000221 0.000000042 31 6 -0.000001000 -0.000001472 -0.000000426 32 1 0.000001491 0.000001025 0.000000295 33 1 -0.000000710 0.000002173 0.000000146 34 1 0.000000795 -0.000000907 0.000000087 35 1 -0.000001842 -0.000001960 -0.000000236 36 1 -0.000000531 0.000000883 0.000000083 37 1 0.000001888 -0.000000910 0.000000023 38 1 0.000001238 -0.000000891 0.000000077 39 1 0.000000596 -0.000001377 -0.000000128 40 1 -0.000001901 -0.000000672 -0.000000182 41 1 -0.000001269 -0.000000315 0.000000034 42 1 -0.000000317 0.000001912 0.000000089 43 1 0.000000658 0.000002359 0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002359 RMS 0.000000934 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 0.000000106 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 24 DE= -4.82D-11 DEPred=-3.68D-11 R= 1.31D+00 Trust test= 1.31D+00 RLast= 4.93D-05 DXMaxT set to 1.85D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00149 0.00213 0.00540 0.01020 0.01116 Eigenvalues --- 0.01247 0.01446 0.01548 0.01694 0.01796 Eigenvalues --- 0.01859 0.01878 0.01899 0.02027 0.02100 Eigenvalues --- 0.02102 0.02151 0.02158 0.02187 0.02195 Eigenvalues --- 0.02212 0.02219 0.02220 0.02263 0.02388 Eigenvalues --- 0.02423 0.02480 0.02518 0.02529 0.02619 Eigenvalues --- 0.02800 0.03323 0.04722 0.05102 0.05413 Eigenvalues --- 0.05543 0.05833 0.06434 0.06811 0.06866 Eigenvalues --- 0.07814 0.08605 0.09293 0.10139 0.12133 Eigenvalues --- 0.13016 0.15113 0.15776 0.15862 0.15965 Eigenvalues --- 0.16000 0.16002 0.16006 0.16071 0.16156 Eigenvalues --- 0.16806 0.17628 0.18556 0.20120 0.20671 Eigenvalues --- 0.21983 0.22592 0.22891 0.22912 0.23752 Eigenvalues --- 0.23937 0.24076 0.24595 0.24704 0.24959 Eigenvalues --- 0.24999 0.25117 0.25723 0.25895 0.27816 Eigenvalues --- 0.29115 0.30010 0.30451 0.31173 0.32466 Eigenvalues --- 0.33131 0.33631 0.34507 0.34779 0.34990 Eigenvalues --- 0.35084 0.35184 0.35220 0.35335 0.35406 Eigenvalues --- 0.35418 0.35452 0.35616 0.35748 0.35797 Eigenvalues --- 0.35968 0.36056 0.37099 0.40606 0.41974 Eigenvalues --- 0.42511 0.42840 0.43848 0.45823 0.46549 Eigenvalues --- 0.46774 0.47884 0.48160 0.48980 0.50057 Eigenvalues --- 0.50874 0.51471 0.51735 0.52344 0.53522 Eigenvalues --- 0.54666 0.56113 0.56718 0.57886 0.60348 Eigenvalues --- 0.64356 0.68165 1.28730 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.57870474D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35162 0.64838 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000743 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 -0.00000 0.00000 0.00000 3.29316 R2 3.24035 0.00000 -0.00000 0.00000 0.00000 3.24035 R3 2.53644 -0.00000 0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 0.00000 -0.00000 0.00000 0.00000 2.55232 R5 1.84796 -0.00000 -0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 -0.00000 -0.00000 0.00000 0.00000 2.60110 R7 2.55982 0.00000 0.00000 -0.00000 0.00000 2.55982 R8 2.49879 0.00000 0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 -0.00000 -0.00000 0.00000 0.00000 2.55997 R10 2.49655 0.00000 0.00000 -0.00000 0.00000 2.49655 R11 2.53378 0.00000 -0.00000 0.00000 0.00000 2.53378 R12 2.74550 0.00000 -0.00000 0.00000 0.00000 2.74550 R13 2.45932 0.00000 0.00000 -0.00000 0.00000 2.45932 R14 2.60198 0.00000 -0.00000 0.00000 0.00000 2.60198 R15 2.19162 0.00000 -0.00000 0.00000 0.00000 2.19162 R16 2.04127 -0.00000 0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 0.00000 -0.00000 0.00000 0.00000 2.86814 R19 2.05309 -0.00000 0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R21 2.96606 0.00000 0.00000 -0.00000 -0.00000 2.96606 R22 2.77781 -0.00000 0.00000 -0.00000 0.00000 2.77781 R23 2.79750 0.00000 -0.00000 0.00000 0.00000 2.79750 R24 2.77886 -0.00000 0.00000 0.00000 0.00000 2.77886 R25 2.99257 -0.00000 0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 0.00000 -0.00000 0.00000 0.00000 2.54414 R27 2.04474 -0.00000 0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 0.00000 -0.00000 0.00000 0.00000 2.73954 R29 2.55020 0.00000 0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 -0.00000 0.00000 -0.00000 -0.00000 2.52315 R32 2.79136 0.00000 -0.00000 0.00000 0.00000 2.79136 R33 2.05064 -0.00000 0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 0.00000 0.00000 -0.00000 -0.00000 2.58389 R35 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R36 2.78902 -0.00000 0.00000 -0.00000 -0.00000 2.78902 R37 2.64634 0.00000 -0.00000 0.00000 0.00000 2.64634 R38 2.64533 0.00000 -0.00000 0.00000 0.00000 2.64533 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 0.00000 -0.00000 0.00000 0.00000 2.64485 R42 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 0.00000 -0.00000 0.00000 0.00000 2.64369 R44 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.55370 0.00000 -0.00000 0.00000 0.00000 1.55370 A2 1.86579 0.00000 -0.00000 0.00000 0.00000 1.86580 A3 1.79392 0.00000 -0.00000 0.00000 0.00000 1.79392 A4 1.79324 0.00000 -0.00000 0.00000 0.00000 1.79324 A5 1.90961 -0.00000 0.00000 -0.00000 -0.00000 1.90961 A6 2.09550 -0.00000 0.00000 -0.00000 -0.00000 2.09550 A7 2.27783 0.00000 -0.00000 0.00000 0.00000 2.27783 A8 1.94999 -0.00000 -0.00000 0.00000 0.00000 1.94999 A9 2.00108 -0.00000 0.00000 -0.00000 -0.00000 2.00108 A10 2.15832 0.00000 -0.00000 0.00000 0.00000 2.15832 A11 2.12379 -0.00000 -0.00000 0.00000 -0.00000 2.12379 A12 1.92690 0.00000 0.00000 -0.00000 -0.00000 1.92690 A13 2.21213 0.00000 -0.00000 0.00000 0.00000 2.21213 A14 2.14415 -0.00000 0.00000 -0.00000 -0.00000 2.14415 A15 1.92601 -0.00000 0.00000 -0.00000 -0.00000 1.92601 A16 1.88853 0.00000 -0.00000 0.00000 0.00000 1.88853 A17 1.90492 0.00000 -0.00000 0.00000 0.00000 1.90492 A18 1.96016 -0.00000 -0.00000 0.00000 0.00000 1.96016 A19 1.87680 0.00000 0.00000 -0.00000 -0.00000 1.87680 A20 1.90688 -0.00000 -0.00000 -0.00000 -0.00000 1.90688 A21 1.97487 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 3.09162 D55 -2.50838 -0.00000 -0.00000 0.00000 0.00000 -2.50838 D56 0.51820 0.00000 -0.00000 0.00000 0.00000 0.51820 D57 1.22661 -0.00000 0.00000 -0.00000 -0.00000 1.22661 D58 -2.02999 -0.00000 0.00000 -0.00000 -0.00000 -2.02999 D59 -0.22248 -0.00000 -0.00000 0.00000 -0.00000 -0.22248 D60 -2.56453 -0.00000 -0.00000 -0.00000 -0.00000 -2.56453 D61 2.28299 -0.00000 -0.00000 0.00001 0.00000 2.28299 D62 -0.05905 -0.00000 -0.00000 0.00000 0.00000 -0.05905 D63 3.13257 -0.00000 0.00000 -0.00000 -0.00000 3.13257 D64 -0.20337 -0.00000 0.00000 -0.00000 -0.00000 -0.20337 D65 -0.02615 -0.00000 0.00000 -0.00000 -0.00000 -0.02615 D66 2.92110 -0.00000 0.00000 -0.00000 -0.00000 2.92110 D67 -2.83580 -0.00000 -0.00000 0.00000 0.00000 -2.83580 D68 0.48865 -0.00000 -0.00000 0.00000 0.00000 0.48865 D69 0.49639 -0.00000 -0.00000 0.00000 0.00000 0.49639 D70 -2.46235 -0.00000 -0.00000 0.00000 0.00000 -2.46235 D71 -0.26150 0.00000 0.00000 -0.00000 -0.00000 -0.26150 D72 2.68491 -0.00000 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0.00000 -0.00000 0.00000 0.00000 -0.00186 D109 0.00091 -0.00000 -0.00000 0.00000 -0.00000 0.00091 D110 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 -0.00000 -0.00000 0.00000 0.00000 -3.13895 D112 0.00163 0.00000 0.00000 -0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.252821D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695300 5.257314 7.294690 2 9 0 -1.100816 8.022706 3.891052 3 9 0 3.912800 9.708385 3.997484 4 8 0 3.114895 5.640133 4.848021 5 1 0 3.295269 5.419602 3.912543 6 7 0 5.250473 7.453927 0.932540 7 7 0 4.383848 6.031041 2.448319 8 7 0 4.972029 7.081491 3.069409 9 7 0 2.056594 7.510309 8.469260 10 7 0 -0.504625 9.396275 15.391871 11 6 0 4.574695 6.304185 1.169915 12 6 0 5.477643 7.916546 2.150265 13 6 0 4.954541 7.172623 4.519300 14 6 0 3.552134 6.930093 5.046562 15 6 0 2.440563 8.033173 4.940789 16 6 0 1.079876 7.561391 4.598063 17 6 0 0.133645 8.438844 4.214326 18 6 0 0.374087 9.858639 4.381690 19 6 0 1.662521 10.257989 4.341451 20 6 0 2.679091 9.399456 4.452151 21 6 0 3.098864 7.552767 6.298598 22 6 0 2.318459 6.883474 7.359219 23 6 0 1.041586 5.476939 8.864618 24 6 0 1.332574 6.725912 9.338966 25 6 0 0.939174 7.282747 10.647937 26 6 0 0.403097 6.470680 11.655030 27 6 0 0.027931 7.009338 12.875158 28 6 0 0.191205 8.379804 13.107590 29 6 0 0.732384 9.200524 12.112254 30 6 0 1.102039 8.651026 10.894645 31 6 0 -0.193624 8.942246 14.371005 32 1 0 4.213569 5.649969 0.389910 33 1 0 5.989098 8.831498 2.408592 34 1 0 0.850601 6.506711 4.674697 35 1 0 -0.454800 10.488610 4.699018 36 1 0 3.738311 8.328389 6.707346 37 1 0 0.478295 4.686884 9.339035 38 1 0 0.285261 5.404483 11.496230 39 1 0 -0.384954 6.373613 13.650002 40 1 0 0.859441 10.261566 12.294680 41 1 0 1.521724 9.280157 10.118948 42 1 0 5.338649 8.148591 4.802710 43 1 0 5.601553 6.395946 4.935112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201000 0.000000 3 F 5.966650 5.290480 0.000000 4 O 2.854467 4.936057 4.232109 0.000000 5 H 3.745017 5.109029 4.333847 0.977900 0.000000 6 N 7.611919 7.029593 4.033092 4.814721 4.103867 7 N 5.595913 6.010802 4.018042 2.742557 1.924270 8 N 5.649564 6.200034 2.980581 2.947867 2.506846 9 N 2.566346 5.584959 5.317313 4.210810 5.164207 10 N 9.356015 11.597887 12.224694 11.763601 12.729026 11 C 6.848337 6.524517 4.474576 4.012536 3.153003 12 C 6.916844 6.805713 3.011916 4.247649 3.755411 13 C 4.689760 6.146925 2.790629 2.416791 2.488859 14 C 3.361562 4.917209 2.991581 1.376442 1.906191 15 C 3.715058 3.693700 2.421496 2.487964 2.935739 16 C 3.599904 2.338396 3.604960 2.809806 3.156765 17 C 4.695694 1.342226 3.992589 4.137898 4.382096 18 C 5.603870 2.405558 3.562679 5.052255 5.334646 19 C 5.807706 3.582650 2.341822 4.867299 5.124434 20 C 5.119102 4.061769 1.350629 3.805147 4.063261 21 C 2.869023 4.863582 3.256426 2.400541 3.206591 22 C 1.742667 5.001747 4.671543 2.913129 3.869968 23 C 1.714717 5.983910 7.059604 4.523084 5.441086 24 C 2.543111 6.105967 6.639589 4.952188 5.916475 25 C 3.989784 7.096801 7.678196 6.408663 7.374823 26 C 4.706869 8.059149 9.024343 7.374213 8.331598 27 C 6.082050 9.111264 10.059332 8.708558 9.671154 28 C 6.767722 9.313507 9.930228 9.180100 10.146275 29 C 6.299606 8.505059 8.730548 8.433375 9.386107 30 C 4.982862 7.368695 7.522581 7.048313 8.000131 31 C 8.198841 10.559259 11.183006 10.608368 11.574144 32 H 7.360152 6.791948 5.438363 4.591507 3.647642 33 H 7.421957 7.288258 2.757630 4.939299 4.599959 34 H 3.023057 2.592367 4.481785 2.430643 2.781921 35 H 6.223094 2.674103 4.491862 6.022678 6.354243 36 H 3.735019 5.607326 3.046012 3.327530 4.058110 37 H 2.446598 6.580412 8.095893 5.294294 6.157843 38 H 4.434277 8.161803 9.376237 7.229179 8.159208 39 H 6.779644 9.923158 11.079824 9.500621 10.453338 40 H 7.123278 8.914934 8.858469 9.049720 9.981888 41 H 4.918316 6.873543 6.585815 6.600806 7.521224 42 H 5.276688 6.504896 2.261503 3.352536 3.523519 43 H 4.703499 6.975540 3.834487 2.600444 2.705151 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354679 0.000000 9 N 8.185731 6.622391 6.151588 0.000000 10 N 15.683308 14.239295 13.681924 7.618351 0.000000 11 C 1.354596 1.321116 2.090492 7.815114 15.415076 12 C 1.322301 2.200081 1.340816 7.197103 14.605385 13 C 3.609925 2.432665 1.452857 4.910633 12.367698 14 C 4.481511 2.872440 2.438885 3.779967 11.382652 15 C 4.929217 3.741295 3.288781 3.587607 10.943368 16 C 5.553511 4.228428 4.209031 3.992837 11.062718 17 C 6.158093 5.194277 5.153950 4.760711 11.236618 18 C 6.438821 5.870827 5.529530 5.005368 11.054864 19 C 5.688307 5.371839 4.760365 4.974319 11.293842 20 C 4.773338 4.274080 3.541540 4.482582 11.393575 21 C 5.782195 4.334914 3.762780 2.408298 9.953456 22 C 7.086913 5.395314 5.048080 1.301417 8.877358 23 C 9.194623 7.255800 7.183830 2.306760 7.768976 24 C 9.303115 7.567967 7.258058 1.376907 6.866135 25 C 10.630407 8.981441 8.587113 2.459074 5.390405 26 C 11.808286 10.040079 9.744799 3.736845 4.831879 27 C 13.042191 11.342400 10.981895 4.876309 3.509264 28 C 13.216856 11.692519 11.194060 5.074427 2.595252 29 C 12.183995 10.806037 10.209698 4.228684 3.510613 30 C 10.857536 9.432656 8.869869 2.845154 4.833406 31 C 14.575515 13.098809 12.564731 6.476459 1.159755 32 H 2.150321 2.100300 3.131171 8.566755 16.166478 33 H 2.149884 3.228153 2.129234 7.344510 14.527662 34 H 5.853190 4.203196 4.460212 4.106134 11.182310 35 H 7.479692 6.953278 6.611699 5.421449 10.748619 36 H 6.033217 4.881991 4.038738 2.569390 9.724396 37 H 10.054819 8.033808 8.076881 3.349518 7.731838 38 H 11.850954 9.952672 9.787209 4.090804 5.633325 39 H 13.952023 12.179348 11.880543 5.838949 3.490690 40 H 12.500489 11.281383 10.589234 4.861731 3.493136 41 H 10.081111 8.808352 8.150751 2.477887 5.650070 42 H 3.933008 3.307389 2.068199 4.962144 12.158573 43 H 4.154897 2.792866 2.084975 5.128229 12.475223 11 12 13 14 15 11 C 0.000000 12 C 2.091916 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057805 3.615136 1.517752 0.000000 15 C 4.665127 4.126073 2.690406 1.569574 0.000000 16 C 5.054357 5.045612 3.894916 2.590704 1.480374 17 C 5.792075 5.752517 4.993732 3.828186 2.452384 18 C 6.371401 5.898921 5.311702 4.372461 2.813404 19 C 5.845679 4.983854 4.515364 3.891363 2.431947 20 C 4.893577 3.915303 3.184489 2.685755 1.470507 21 C 5.480915 4.795789 2.598836 1.469956 1.583602 22 C 6.613143 6.179068 3.885573 2.621547 2.680582 23 C 8.507388 8.409092 6.088379 4.795004 4.887525 24 C 8.799011 8.383115 6.045443 4.836617 4.720226 25 C 10.198407 9.654523 7.327721 6.190907 5.948853 26 C 11.285725 10.871159 8.492762 7.334803 7.188441 27 C 12.577083 12.064233 9.701470 8.585639 8.356031 28 C 12.885312 12.174728 9.894715 8.853117 8.477995 29 C 11.953531 11.108884 8.921432 7.939134 7.463946 30 C 10.589494 9.805587 7.594240 6.569981 6.133661 31 C 14.281632 13.511543 11.255722 10.248156 9.833328 32 H 1.080193 3.135938 4.463112 4.874487 5.434492 33 H 3.149948 1.079563 2.877023 4.063622 4.431867 34 H 5.117948 5.456181 4.160518 2.759677 2.220106 35 H 7.433694 6.950218 6.347365 5.370228 3.804044 36 H 5.954837 4.895087 2.757274 2.179013 2.211793 37 H 9.280662 9.332878 7.031752 5.736358 5.864531 38 H 11.217909 10.982638 8.579397 7.389057 7.384385 39 H 13.429650 12.999793 10.607466 9.477843 9.305271 40 H 12.378383 11.390173 9.314931 8.419294 7.845087 41 H 9.912731 9.000480 6.897971 5.947644 5.404866 42 H 4.145197 2.666201 1.086451 2.176198 2.903668 43 H 3.903789 3.175366 1.093047 2.120814 3.559831 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770734 2.379688 1.349505 0.000000 20 C 2.440750 2.731049 2.351352 1.335196 0.000000 21 C 2.639735 3.731199 4.051665 3.634794 2.644964 22 C 3.101232 4.133152 4.636579 4.574334 3.861511 23 C 4.748673 5.587706 6.304085 6.610828 6.126779 24 C 4.820585 5.534755 5.941992 6.128589 5.730786 25 C 6.057921 6.586106 6.798558 7.010497 6.774624 26 C 7.172758 7.701321 8.023751 8.331764 8.101811 27 C 8.361916 8.778649 8.965341 9.276302 9.148134 28 C 8.594858 8.893647 8.852216 9.085018 9.063437 29 C 7.698738 7.957130 7.766796 7.897390 7.906100 30 C 6.390206 6.753478 6.663845 6.770585 6.674801 31 C 9.951831 10.174412 10.047312 10.284377 10.336595 32 H 5.584095 6.248980 6.956208 6.584555 5.737166 33 H 5.523352 6.140129 6.039576 4.948746 3.931266 34 H 1.082030 2.111659 3.398284 3.852578 3.429413 35 H 3.306665 2.186947 1.088400 2.159650 3.326931 36 H 3.479172 4.384173 4.366732 3.691845 2.712017 37 H 5.576873 6.360711 7.164718 7.577299 7.136769 38 H 7.271064 7.890277 8.394289 8.754670 8.444482 39 H 9.246304 9.672957 9.930919 10.292213 10.156011 40 H 8.159500 8.315120 7.938094 7.993673 8.096889 41 H 5.799100 6.123654 5.879443 5.861353 5.785008 42 H 4.303932 5.246190 5.267675 4.263360 2.959866 43 H 4.681605 5.881410 6.294674 5.548313 4.218425 21 22 23 24 25 21 C 0.000000 22 C 1.477126 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367337 0.000000 25 C 4.863530 3.588525 2.540011 1.475884 0.000000 26 C 6.093393 4.721546 3.030113 2.508630 1.400381 27 C 7.278536 5.973939 4.411368 3.779825 2.421906 28 C 7.449889 6.309357 5.210814 4.270903 2.795154 29 C 6.489524 5.520479 4.950538 3.764978 2.421746 30 C 5.130022 4.135596 3.768221 2.485830 1.399849 31 C 8.828073 7.727499 6.622265 5.706386 4.230650 32 H 6.306806 7.326953 9.050530 9.462737 10.891040 33 H 5.012061 6.463521 8.798364 8.610853 9.787092 34 H 2.964115 3.082729 4.318837 4.694226 6.024091 35 H 4.879176 5.269217 6.686423 6.235522 6.900026 36 H 1.085153 2.128074 4.478495 3.909083 4.945381 37 H 4.932031 3.482942 1.080072 2.210753 2.943491 38 H 6.288630 4.841092 2.739098 2.738034 2.162194 39 H 8.220129 6.866028 5.073355 4.653928 3.404737 40 H 6.950223 6.156217 5.889919 4.632596 3.404626 41 H 4.479545 3.740987 4.033404 2.677372 2.146821 42 H 2.758501 4.154252 6.488572 6.216934 7.366936 43 H 3.075838 4.110071 6.089244 6.142229 7.427015 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920411 13.238160 13.615094 12.733359 11.359464 33 H 11.057734 12.182150 12.177362 11.042204 9.794336 34 H 6.994756 8.256936 8.663543 7.911249 6.584001 35 H 8.078728 8.898744 8.693013 7.617391 6.647275 36 H 6.249345 7.317699 7.317631 6.245738 4.958578 37 H 2.924280 4.254502 5.284135 5.303607 4.303882 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156611 3.406543 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147741 41 H 3.391760 3.871012 3.393066 2.145382 1.083350 42 H 8.609840 9.729648 9.773467 8.703658 7.437269 43 H 8.496283 9.720383 9.999847 9.115142 7.800451 31 32 33 34 35 31 C 0.000000 32 H 15.024429 0.000000 33 H 13.466166 4.165298 0.000000 34 H 10.051897 5.513888 6.078159 0.000000 35 H 9.798306 7.985895 7.036753 4.190487 0.000000 36 H 8.635311 6.878212 4.878365 3.973543 5.126609 37 H 6.624221 9.745084 9.776391 5.020602 7.487354 38 H 4.583605 11.783133 11.263363 6.933097 8.520454 39 H 2.674758 14.053473 13.154430 9.060928 9.851812 40 H 2.675944 13.200020 11.229123 8.494890 7.711865 41 H 4.597454 10.727464 8.922349 6.146730 5.894290 42 H 11.080984 5.194393 2.573179 4.780663 6.249040 43 H 11.362385 4.810597 3.530639 4.759373 7.313347 36 37 38 39 40 36 H 0.000000 37 H 5.551041 0.000000 38 H 6.588338 2.281600 0.000000 39 H 8.308004 4.709001 2.455022 0.000000 40 H 6.575969 6.321249 4.955649 4.301348 0.000000 41 H 4.178295 4.774429 4.294950 4.954973 2.477012 42 H 2.494203 7.495646 8.824402 10.685726 8.980956 43 H 3.216647 6.968730 8.502601 10.572987 9.570469 41 42 43 41 H 0.000000 42 H 6.641668 0.000000 43 H 7.199711 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248759 0.0642521 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8925802064 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8584630867 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3293. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2460 1722. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3293. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2450 2230. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001514 -0.000000300 0.000000094 2 9 -0.000000161 -0.000002241 -0.000000101 3 9 -0.000001282 0.000001019 -0.000000049 4 8 0.000001542 0.000000556 -0.000000010 5 1 0.000001386 0.000000718 0.000000287 6 7 0.000000405 0.000001800 0.000000070 7 7 0.000001077 0.000001282 0.000000246 8 7 0.000000460 0.000001607 0.000000046 9 7 -0.000000041 0.000000197 0.000000041 10 7 -0.000001537 -0.000001297 0.000000005 11 6 0.000001063 0.000001563 0.000000097 12 6 -0.000000131 0.000001970 -0.000000182 13 6 0.000000511 0.000001798 0.000000140 14 6 0.000000653 0.000000279 0.000000223 15 6 -0.000000182 0.000000413 0.000000395 16 6 0.000000124 -0.000000804 -0.000000109 17 6 -0.000000545 -0.000001650 -0.000000135 18 6 -0.000001474 -0.000000931 -0.000000154 19 6 -0.000001621 -0.000000546 -0.000000080 20 6 -0.000001183 0.000000079 -0.000000061 21 6 -0.000000146 0.000000832 -0.000000667 22 6 0.000000433 -0.000000019 0.000000120 23 6 0.000001293 -0.000000754 0.000000065 24 6 0.000000539 -0.000000521 0.000000010 25 6 0.000000093 -0.000000669 -0.000000086 26 6 0.000000540 -0.000001084 0.000000079 27 6 0.000000162 -0.000001295 0.000000027 28 6 -0.000000772 -0.000000895 0.000000022 29 6 -0.000001233 -0.000000610 -0.000000146 30 6 -0.000000799 -0.000000403 -0.000000017 31 6 -0.000000996 -0.000001466 -0.000000504 32 1 0.000001477 0.000001065 0.000000267 33 1 -0.000000651 0.000002235 0.000000134 34 1 0.000000779 -0.000000920 0.000000063 35 1 -0.000001859 -0.000001915 -0.000000241 36 1 -0.000000496 0.000000943 0.000000091 37 1 0.000001900 -0.000000961 0.000000028 38 1 0.000001294 -0.000000960 0.000000074 39 1 0.000000631 -0.000001383 -0.000000087 40 1 -0.000001953 -0.000000679 -0.000000194 41 1 -0.000001264 -0.000000299 -0.000000056 42 1 -0.000000338 0.000001979 0.000000089 43 1 0.000000786 0.000002267 0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002267 RMS 0.000000927 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 0.000000072 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 25 DE= 2.59D-11 DEPred=-1.25D-11 R=-2.07D+00 Trust test=-2.07D+00 RLast= 2.14D-05 DXMaxT set to 9.26D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00195 0.00279 0.00430 0.01061 0.01092 Eigenvalues --- 0.01225 0.01459 0.01525 0.01687 0.01796 Eigenvalues --- 0.01859 0.01884 0.01895 0.02027 0.02098 Eigenvalues --- 0.02103 0.02152 0.02159 0.02187 0.02195 Eigenvalues --- 0.02212 0.02218 0.02220 0.02269 0.02381 Eigenvalues --- 0.02427 0.02496 0.02509 0.02530 0.02607 Eigenvalues --- 0.02847 0.03316 0.04119 0.05096 0.05425 Eigenvalues --- 0.05546 0.05808 0.06378 0.06676 0.06843 Eigenvalues --- 0.07844 0.08599 0.09281 0.09965 0.12104 Eigenvalues --- 0.13091 0.15123 0.15781 0.15863 0.15959 Eigenvalues --- 0.16000 0.16002 0.16006 0.16075 0.16145 Eigenvalues --- 0.16668 0.17582 0.18571 0.20394 0.20654 Eigenvalues --- 0.21990 0.22451 0.22819 0.22920 0.23758 Eigenvalues --- 0.23920 0.24086 0.24575 0.24617 0.24934 Eigenvalues --- 0.25006 0.25102 0.25900 0.25941 0.27667 Eigenvalues --- 0.29002 0.29889 0.30345 0.31171 0.32400 Eigenvalues --- 0.33195 0.33619 0.34475 0.34711 0.34989 Eigenvalues --- 0.35068 0.35193 0.35231 0.35339 0.35409 Eigenvalues --- 0.35420 0.35447 0.35593 0.35748 0.35829 Eigenvalues --- 0.35970 0.36047 0.37287 0.40771 0.41997 Eigenvalues --- 0.42512 0.42890 0.43940 0.45824 0.46555 Eigenvalues --- 0.46643 0.47880 0.48155 0.48892 0.50030 Eigenvalues --- 0.50708 0.51138 0.51457 0.52220 0.53508 Eigenvalues --- 0.54537 0.56174 0.56714 0.57875 0.60403 Eigenvalues --- 0.64325 0.68606 1.28744 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-6.82951142D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61842 0.38158 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000381 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 -0.00000 -0.00000 -0.00000 3.29316 R2 3.24035 -0.00000 -0.00000 0.00000 -0.00000 3.24035 R3 2.53644 -0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 0.00000 -0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 -0.00000 -0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 -0.00000 -0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 -0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 -0.00000 -0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 0.00000 -0.00000 0.00000 0.00000 2.49655 R11 2.53378 0.00000 -0.00000 0.00000 0.00000 2.53378 R12 2.74550 0.00000 -0.00000 0.00000 0.00000 2.74550 R13 2.45932 0.00000 -0.00000 0.00000 0.00000 2.45932 R14 2.60198 0.00000 -0.00000 0.00000 0.00000 2.60198 R15 2.19162 0.00000 -0.00000 0.00000 0.00000 2.19162 R16 2.04127 -0.00000 0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 0.00000 -0.00000 0.00000 0.00000 2.86814 R19 2.05309 -0.00000 0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R21 2.96606 0.00000 0.00000 0.00000 0.00000 2.96607 R22 2.77781 -0.00000 -0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 0.00000 -0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 -0.00000 -0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 -0.00000 0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 0.00000 -0.00000 0.00000 0.00000 2.54414 R27 2.04474 -0.00000 0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 0.00000 -0.00000 -0.00000 -0.00000 2.73954 R29 2.55019 0.00000 0.00000 0.00000 0.00000 2.55020 R30 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 -0.00000 0.00000 -0.00000 0.00000 2.52315 R32 2.79136 0.00000 -0.00000 0.00000 0.00000 2.79136 R33 2.05064 -0.00000 0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R36 2.78902 0.00000 0.00000 0.00000 0.00000 2.78902 R37 2.64634 0.00000 -0.00000 0.00000 0.00000 2.64634 R38 2.64533 0.00000 -0.00000 0.00000 0.00000 2.64533 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 0.00000 -0.00000 0.00000 0.00000 2.64485 R42 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 0.00000 -0.00000 0.00000 0.00000 2.64369 R44 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.55370 0.00000 -0.00000 0.00000 -0.00000 1.55370 A2 1.86580 -0.00000 -0.00000 -0.00000 -0.00000 1.86579 A3 1.79392 -0.00000 -0.00000 -0.00000 -0.00000 1.79392 A4 1.79324 -0.00000 -0.00000 0.00000 -0.00000 1.79324 A5 1.90961 -0.00000 0.00000 -0.00000 -0.00000 1.90961 A6 2.09550 -0.00000 0.00000 0.00000 0.00000 2.09550 A7 2.27783 0.00000 -0.00000 0.00000 -0.00000 2.27783 A8 1.94999 -0.00000 -0.00000 -0.00000 -0.00000 1.94999 A9 2.00108 0.00000 0.00000 -0.00000 0.00000 2.00108 A10 2.15832 0.00000 -0.00000 0.00000 0.00000 2.15832 A11 2.12379 -0.00000 0.00000 -0.00000 -0.00000 2.12379 A12 1.92690 0.00000 0.00000 0.00000 0.00000 1.92690 A13 2.21213 0.00000 -0.00000 0.00000 0.00000 2.21214 A14 2.14415 -0.00000 0.00000 -0.00000 -0.00000 2.14415 A15 1.92601 -0.00000 0.00000 -0.00000 -0.00000 1.92601 A16 1.88853 -0.00000 -0.00000 0.00000 0.00000 1.88853 A17 1.90492 0.00000 -0.00000 0.00000 0.00000 1.90492 A18 1.96016 0.00000 -0.00000 0.00000 -0.00000 1.96016 A19 1.87680 -0.00000 0.00000 -0.00000 -0.00000 1.87680 A20 1.90688 -0.00000 0.00000 -0.00000 -0.00000 1.90688 A21 1.97487 -0.00000 0.00000 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2.13431 0.00000 -0.00000 0.00000 -0.00000 2.13431 A41 2.06297 -0.00000 -0.00000 -0.00000 -0.00000 2.06297 A42 2.11820 -0.00000 -0.00000 -0.00000 -0.00000 2.11820 A43 2.09610 0.00000 0.00000 0.00000 0.00000 2.09610 A44 2.19267 -0.00000 0.00000 0.00000 0.00000 2.19267 A45 2.02851 0.00000 0.00000 -0.00000 -0.00000 2.02851 A46 2.13351 0.00000 -0.00000 0.00000 -0.00000 2.13351 A47 1.92954 -0.00000 -0.00000 0.00000 0.00000 1.92954 A48 1.94413 0.00000 0.00000 -0.00000 -0.00000 1.94413 A49 1.99225 0.00000 0.00000 0.00000 0.00000 1.99225 A50 2.19586 -0.00000 -0.00000 -0.00000 -0.00000 2.19586 A51 2.09498 0.00000 -0.00000 0.00000 -0.00000 2.09498 A52 1.93209 0.00000 0.00000 -0.00000 -0.00000 1.93209 A53 2.10284 -0.00000 -0.00000 -0.00000 -0.00000 2.10284 A54 2.24820 0.00000 -0.00000 0.00000 0.00000 2.24820 A55 1.99670 0.00000 -0.00000 0.00000 0.00000 1.99670 A56 2.07765 0.00000 0.00000 -0.00000 -0.00000 2.07765 A57 2.20879 -0.00000 0.00000 -0.00000 0.00000 2.20879 A58 2.11891 -0.00000 0.00000 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0.00000 -0.90516 D37 2.88213 -0.00000 -0.00000 0.00000 0.00000 2.88213 D38 1.57681 0.00000 -0.00000 0.00000 0.00000 1.57681 D39 -0.03495 -0.00000 0.00000 -0.00000 -0.00000 -0.03495 D40 -2.58471 -0.00000 -0.00000 0.00000 0.00000 -2.58471 D41 2.44944 -0.00000 0.00000 -0.00000 -0.00000 2.44943 D42 -0.10032 -0.00000 -0.00000 0.00000 0.00000 -0.10032 D43 0.07799 0.00000 -0.00000 0.00000 0.00000 0.07800 D44 2.67106 -0.00000 0.00000 -0.00000 -0.00000 2.67106 D45 -2.39296 0.00000 -0.00000 -0.00000 -0.00000 -2.39296 D46 0.20011 -0.00000 0.00000 -0.00000 -0.00000 0.20011 D47 -2.89970 0.00000 -0.00000 0.00000 0.00000 -2.89969 D48 0.25882 0.00000 -0.00000 0.00001 0.00000 0.25883 D49 -0.27818 0.00000 0.00000 0.00000 0.00000 -0.27818 D50 2.88034 0.00000 0.00000 0.00000 0.00000 2.88034 D51 2.27671 0.00000 -0.00000 0.00000 0.00000 2.27672 D52 -0.84795 0.00000 -0.00000 0.00001 0.00001 -0.84795 D53 0.06504 -0.00000 0.00000 -0.00001 -0.00000 0.06503 D54 3.09162 -0.00000 0.00000 -0.00000 -0.00000 3.09161 D55 -2.50838 0.00000 -0.00000 -0.00000 -0.00000 -2.50838 D56 0.51820 0.00000 -0.00000 -0.00000 -0.00000 0.51820 D57 1.22661 0.00000 0.00000 -0.00000 -0.00000 1.22660 D58 -2.02999 0.00000 0.00000 -0.00000 -0.00000 -2.03000 D59 -0.22248 0.00000 0.00000 -0.00000 -0.00000 -0.22249 D60 -2.56453 0.00000 0.00000 -0.00000 -0.00000 -2.56453 D61 2.28299 0.00000 -0.00000 0.00000 0.00000 2.28299 D62 -0.05905 0.00000 -0.00000 0.00000 0.00000 -0.05905 D63 3.13257 0.00000 0.00000 -0.00000 -0.00000 3.13257 D64 -0.20337 -0.00000 0.00000 -0.00000 -0.00000 -0.20337 D65 -0.02615 -0.00000 0.00000 -0.00000 -0.00000 -0.02615 D66 2.92110 -0.00000 0.00000 -0.00000 -0.00000 2.92110 D67 -2.83580 -0.00000 -0.00000 -0.00000 -0.00000 -2.83580 D68 0.48865 -0.00000 -0.00000 -0.00000 -0.00000 0.48865 D69 0.49639 -0.00000 -0.00000 -0.00000 -0.00000 0.49639 D70 -2.46235 -0.00000 -0.00000 -0.00000 -0.00000 -2.46235 D71 -0.26150 0.00000 0.00000 0.00000 0.00000 -0.26150 D72 2.68490 -0.00000 0.00000 0.00000 0.00000 2.68491 D73 2.76703 -0.00000 0.00000 0.00000 0.00000 2.76703 D74 -0.25585 -0.00000 0.00000 0.00000 0.00000 -0.25585 D75 -0.07125 0.00000 0.00000 -0.00000 0.00000 -0.07124 D76 3.05465 -0.00000 0.00000 -0.00000 0.00000 3.05465 D77 1.26042 0.00000 0.00000 0.00000 0.00000 1.26042 D78 -1.89687 0.00000 0.00000 0.00000 0.00000 -1.89687 D79 -2.68651 0.00000 0.00000 0.00000 0.00000 -2.68651 D80 0.43939 0.00000 0.00000 0.00000 0.00000 0.43939 D81 0.00837 -0.00000 -0.00000 0.00000 0.00000 0.00837 D82 3.13965 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D83 -3.12118 0.00000 0.00000 0.00000 0.00000 -3.12117 D84 0.01011 -0.00000 0.00000 -0.00000 -0.00000 0.01011 D85 -2.95280 0.00000 0.00000 -0.00000 -0.00000 -2.95280 D86 0.18931 0.00000 0.00000 -0.00000 0.00000 0.18931 D87 0.19953 0.00000 0.00000 -0.00000 0.00000 0.19953 D88 -2.94154 0.00000 0.00000 -0.00000 0.00000 -2.94154 D89 -3.13219 0.00000 -0.00000 0.00000 0.00000 -3.13219 D90 0.02199 0.00000 0.00000 -0.00000 0.00000 0.02199 D91 0.00888 -0.00000 0.00000 -0.00000 -0.00000 0.00888 D92 -3.12012 0.00000 0.00000 -0.00000 -0.00000 -3.12012 D93 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D94 -0.00644 -0.00000 -0.00000 0.00000 -0.00000 -0.00644 D95 -0.00693 -0.00000 -0.00000 -0.00000 -0.00000 -0.00693 D96 3.13567 0.00000 -0.00000 0.00000 0.00000 3.13567 D97 -0.00478 0.00000 -0.00000 0.00000 0.00000 -0.00478 D98 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D99 3.12442 0.00000 -0.00000 0.00000 0.00000 3.12442 D100 -0.01088 0.00000 -0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 -0.00000 -0.00000 -0.00000 -0.00000 -0.00138 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13395 -0.00000 -0.00000 0.00000 -0.00000 3.13395 D104 -0.00421 -0.00000 -0.00000 0.00000 0.00000 -0.00421 D105 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D106 -3.14002 -0.00000 0.00000 -0.00000 0.00000 -3.14002 D107 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D108 -0.00186 -0.00000 -0.00000 -0.00000 -0.00000 -0.00186 D109 0.00091 0.00000 0.00000 0.00000 0.00000 0.00092 D110 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 0.00000 -0.00000 0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-4.866567D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695304 5.257311 7.294692 2 9 0 -1.100814 8.022706 3.891053 3 9 0 3.912803 9.708384 3.997489 4 8 0 3.114895 5.640132 4.848021 5 1 0 3.295265 5.419602 3.912542 6 7 0 5.250468 7.453932 0.932538 7 7 0 4.383843 6.031044 2.448317 8 7 0 4.972027 7.081491 3.069407 9 7 0 2.056596 7.510307 8.469261 10 7 0 -0.504631 9.396279 15.391868 11 6 0 4.574688 6.304190 1.169913 12 6 0 5.477642 7.916547 2.150265 13 6 0 4.954542 7.172620 4.519299 14 6 0 3.552135 6.930091 5.046563 15 6 0 2.440565 8.033172 4.940792 16 6 0 1.079878 7.561391 4.598067 17 6 0 0.133647 8.438844 4.214327 18 6 0 0.374089 9.858639 4.381688 19 6 0 1.662524 10.257989 4.341451 20 6 0 2.679093 9.399455 4.452154 21 6 0 3.098866 7.552765 6.298599 22 6 0 2.318462 6.883472 7.359221 23 6 0 1.041589 5.476937 8.864620 24 6 0 1.332577 6.725910 9.338967 25 6 0 0.939175 7.282747 10.647937 26 6 0 0.403098 6.470680 11.655031 27 6 0 0.027930 7.009339 12.875158 28 6 0 0.191203 8.379806 13.107588 29 6 0 0.732381 9.200525 12.112251 30 6 0 1.102038 8.651026 10.894644 31 6 0 -0.193629 8.942249 14.371002 32 1 0 4.213559 5.649977 0.389907 33 1 0 5.989099 8.831498 2.408593 34 1 0 0.850601 6.506712 4.674703 35 1 0 -0.454798 10.488611 4.699013 36 1 0 3.738315 8.328385 6.707347 37 1 0 0.478299 4.686881 9.339038 38 1 0 0.285264 5.404482 11.496232 39 1 0 -0.384954 6.373615 13.650002 40 1 0 0.859436 10.261567 12.294676 41 1 0 1.521723 9.280157 10.118947 42 1 0 5.338651 8.148588 4.802710 43 1 0 5.601554 6.395943 4.935109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201003 0.000000 3 F 5.966649 5.290481 0.000000 4 O 2.854468 4.936056 4.232108 0.000000 5 H 3.745017 5.109023 4.333845 0.977900 0.000000 6 N 7.611920 7.029587 4.033091 4.814722 4.103868 7 N 5.595914 6.010795 4.018040 2.742557 1.924270 8 N 5.649564 6.200031 2.980580 2.947867 2.506847 9 N 2.566346 5.584959 5.317310 4.210811 5.164207 10 N 9.356015 11.597882 12.224688 11.763601 12.729026 11 C 6.848338 6.524510 4.474574 4.012537 3.153004 12 C 6.916845 6.805710 3.011915 4.247650 3.755412 13 C 4.689760 6.146924 2.790627 2.416791 2.488860 14 C 3.361562 4.917209 2.991580 1.376442 1.906190 15 C 3.715058 3.693700 2.421496 2.487965 2.935738 16 C 3.599905 2.338396 3.604960 2.809806 3.156762 17 C 4.695697 1.342226 3.992589 4.137898 4.382091 18 C 5.603875 2.405558 3.562679 5.052255 5.334642 19 C 5.807709 3.582650 2.341822 4.867299 5.124430 20 C 5.119103 4.061769 1.350629 3.805147 4.063259 21 C 2.869023 4.863582 3.256424 2.400541 3.206591 22 C 1.742666 5.001748 4.671541 2.913130 3.869968 23 C 1.714717 5.983912 7.059602 4.523085 5.441087 24 C 2.543111 6.105967 6.639587 4.952189 5.916475 25 C 3.989784 7.096800 7.678193 6.408664 7.374824 26 C 4.706869 8.059149 9.024340 7.374214 8.331598 27 C 6.082050 9.111263 10.059329 8.708560 9.671155 28 C 6.767722 9.313503 9.930224 9.180100 10.146275 29 C 6.299606 8.505055 8.730543 8.433375 9.386106 30 C 4.982862 7.368692 7.522576 7.048314 8.000131 31 C 8.198841 10.559255 11.183001 10.608368 11.574144 32 H 7.360153 6.791938 5.438361 4.591507 3.647642 33 H 7.421957 7.288257 2.757630 4.939299 4.599960 34 H 3.023056 2.592367 4.481786 2.430644 2.781920 35 H 6.223101 2.674102 4.491862 6.022679 6.354239 36 H 3.735018 5.607327 3.046010 3.327530 4.058109 37 H 2.446598 6.580414 8.095891 5.294295 6.157844 38 H 4.434277 8.161805 9.376234 7.229181 8.159210 39 H 6.779644 9.923157 11.079820 9.500622 10.453339 40 H 7.123278 8.914929 8.858463 9.049720 9.981887 41 H 4.918316 6.873539 6.585810 6.600806 7.521223 42 H 5.276687 6.504896 2.261501 3.352536 3.523519 43 H 4.703499 6.975539 3.834485 2.600444 2.705153 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354679 0.000000 9 N 8.185730 6.622391 6.151588 0.000000 10 N 15.683306 14.239294 13.681924 7.618350 0.000000 11 C 1.354596 1.321116 2.090492 7.815113 15.415074 12 C 1.322301 2.200081 1.340816 7.197103 14.605384 13 C 3.609925 2.432665 1.452857 4.910634 12.367699 14 C 4.481511 2.872439 2.438885 3.779967 11.382652 15 C 4.929217 3.741294 3.288781 3.587605 10.943364 16 C 5.553510 4.228424 4.209030 3.992835 11.062713 17 C 6.158088 5.194271 5.153947 4.760712 11.236614 18 C 6.438814 5.870820 5.529526 5.005371 11.054862 19 C 5.688300 5.371833 4.760361 4.974320 11.293840 20 C 4.773335 4.274076 3.541538 4.482580 11.393570 21 C 5.782194 4.334913 3.762779 2.408299 9.953455 22 C 7.086913 5.395314 5.048081 1.301417 8.877357 23 C 9.194623 7.255801 7.183831 2.306760 7.768976 24 C 9.303114 7.567967 7.258059 1.376907 6.866135 25 C 10.630406 8.981441 8.587113 2.459074 5.390405 26 C 11.808286 10.040079 9.744800 3.736845 4.831879 27 C 13.042190 11.342401 10.981896 4.876309 3.509264 28 C 13.216855 11.692518 11.194060 5.074426 2.595252 29 C 12.183993 10.806036 10.209698 4.228683 3.510613 30 C 10.857534 9.432655 8.869869 2.845154 4.833406 31 C 14.575513 13.098808 12.564731 6.476459 1.159755 32 H 2.150321 2.100300 3.131170 8.566754 16.166475 33 H 2.149884 3.228152 2.129233 7.344510 14.527661 34 H 5.853192 4.203196 4.460213 4.106129 11.182302 35 H 7.479684 6.953271 6.611695 5.421454 10.748619 36 H 6.033216 4.881990 4.038737 2.569391 9.724397 37 H 10.054820 8.033809 8.076881 3.349518 7.731839 38 H 11.850955 9.952673 9.787211 4.090804 5.633325 39 H 13.952023 12.179349 11.880544 5.838949 3.490690 40 H 12.500486 11.281381 10.589233 4.861731 3.493136 41 H 10.081108 8.808350 8.150751 2.477887 5.650070 42 H 3.933009 3.307389 2.068199 4.962144 12.158574 43 H 4.154898 2.792867 2.084976 5.128232 12.475228 11 12 13 14 15 11 C 0.000000 12 C 2.091916 0.000000 13 C 3.480926 2.537594 0.000000 14 C 4.057805 3.615137 1.517752 0.000000 15 C 4.665125 4.126073 2.690407 1.569575 0.000000 16 C 5.054354 5.045612 3.894916 2.590704 1.480374 17 C 5.792068 5.752514 4.993732 3.828187 2.452384 18 C 6.371392 5.898916 5.311702 4.372462 2.813405 19 C 5.845671 4.983850 4.515363 3.891364 2.431947 20 C 4.893572 3.915301 3.184488 2.685755 1.470507 21 C 5.480913 4.795788 2.598837 1.469956 1.583601 22 C 6.613143 6.179068 3.885574 2.621547 2.680581 23 C 8.507389 8.409092 6.088379 4.795004 4.887525 24 C 8.799011 8.383115 6.045444 4.836617 4.720224 25 C 10.198406 9.654523 7.327722 6.190907 5.948850 26 C 11.285725 10.871159 8.492764 7.334804 7.188439 27 C 12.577083 12.064233 9.701472 8.585640 8.356028 28 C 12.885310 12.174727 9.894717 8.853117 8.477992 29 C 11.953529 11.108883 8.921433 7.939134 7.463942 30 C 10.589492 9.805587 7.594241 6.569981 6.133657 31 C 14.281630 13.511543 11.255723 10.248156 9.833324 32 H 1.080193 3.135938 4.463112 4.874486 5.434490 33 H 3.149947 1.079563 2.877023 4.063622 4.431868 34 H 5.117949 5.456183 4.160519 2.759677 2.220106 35 H 7.433684 6.950213 6.347365 5.370230 3.804045 36 H 5.954835 4.895086 2.757273 2.179012 2.211792 37 H 9.280663 9.332879 7.031752 5.736358 5.864530 38 H 11.217911 10.982640 8.579399 7.389058 7.384384 39 H 13.429650 12.999794 10.607468 9.477843 9.305269 40 H 12.378380 11.390172 9.314933 8.419294 7.845082 41 H 9.912729 9.000479 6.897972 5.947644 5.404862 42 H 4.145197 2.666201 1.086451 2.176198 2.903669 43 H 3.903790 3.175366 1.093047 2.120814 3.559832 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770734 2.379688 1.349505 0.000000 20 C 2.440750 2.731049 2.351352 1.335196 0.000000 21 C 2.639734 3.731200 4.051668 3.634796 2.644963 22 C 3.101231 4.133153 4.636583 4.574336 3.861510 23 C 4.748673 5.587708 6.304090 6.610830 6.126779 24 C 4.820583 5.534755 5.941995 6.128590 5.730785 25 C 6.057918 6.586105 6.798560 7.010497 6.774622 26 C 7.172755 7.701321 8.023753 8.331765 8.101809 27 C 8.361913 8.778648 8.965343 9.276302 9.148132 28 C 8.594853 8.893644 8.852216 9.085016 9.063433 29 C 7.698732 7.957126 7.766795 7.897388 7.906096 30 C 6.390201 6.753476 6.663845 6.770584 6.674798 31 C 9.951826 10.174408 10.047311 10.284375 10.336591 32 H 5.584091 6.248971 6.956197 6.584546 5.737161 33 H 5.523353 6.140128 6.039574 4.948744 3.931267 34 H 1.082030 2.111659 3.398284 3.852578 3.429413 35 H 3.306665 2.186946 1.088400 2.159651 3.326931 36 H 3.479171 4.384174 4.366736 3.691848 2.712017 37 H 5.576872 6.360713 7.164722 7.577302 7.136769 38 H 7.271063 7.890278 8.394292 8.754671 8.444481 39 H 9.246301 9.672957 9.930921 10.292213 10.156008 40 H 8.159493 8.315115 7.938091 7.993669 8.096885 41 H 5.799094 6.123651 5.879442 5.861351 5.785005 42 H 4.303932 5.246190 5.267676 4.263360 2.959866 43 H 4.681605 5.881409 6.294674 5.548313 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540011 1.475884 0.000000 26 C 6.093393 4.721546 3.030113 2.508630 1.400381 27 C 7.278536 5.973939 4.411369 3.779825 2.421906 28 C 7.449889 6.309356 5.210814 4.270903 2.795154 29 C 6.489524 5.520479 4.950538 3.764978 2.421746 30 C 5.130022 4.135596 3.768221 2.485830 1.399849 31 C 8.828073 7.727499 6.622265 5.706385 4.230650 32 H 6.306804 7.326953 9.050530 9.462736 10.891038 33 H 5.012061 6.463521 8.798365 8.610853 9.787092 34 H 2.964113 3.082726 4.318833 4.694221 6.024085 35 H 4.879180 5.269222 6.686429 6.235528 6.900031 36 H 1.085153 2.128074 4.478495 3.909083 4.945381 37 H 4.932031 3.482942 1.080072 2.210753 2.943491 38 H 6.288630 4.841092 2.739098 2.738034 2.162194 39 H 8.220130 6.866028 5.073356 4.653928 3.404737 40 H 6.950223 6.156217 5.889919 4.632596 3.404626 41 H 4.479545 3.740987 4.033404 2.677372 2.146821 42 H 2.758500 4.154252 6.488572 6.216934 7.366936 43 H 3.075839 4.110072 6.089245 6.142232 7.427019 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920410 13.238159 13.615092 12.733356 11.359461 33 H 11.057734 12.182150 12.177362 11.042204 9.794335 34 H 6.994750 8.256929 8.663535 7.911241 6.583993 35 H 8.078734 8.898748 8.693015 7.617392 6.647277 36 H 6.249345 7.317700 7.317632 6.245739 4.958579 37 H 2.924280 4.254502 5.284136 5.303607 4.303882 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406543 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147741 41 H 3.391760 3.871012 3.393065 2.145382 1.083350 42 H 8.609841 9.729648 9.773468 8.703659 7.437270 43 H 8.496286 9.720387 9.999851 9.115147 7.800455 31 32 33 34 35 31 C 0.000000 32 H 15.024426 0.000000 33 H 13.466166 4.165298 0.000000 34 H 10.051889 5.513888 6.078162 0.000000 35 H 9.798307 7.985883 7.036750 4.190487 0.000000 36 H 8.635312 6.878210 4.878365 3.973541 5.126615 37 H 6.624221 9.745084 9.776392 5.020598 7.487360 38 H 4.583605 11.783134 11.263364 6.933093 8.520461 39 H 2.674758 14.053473 13.154430 9.060922 9.851816 40 H 2.675944 13.200016 11.229122 8.494881 7.711865 41 H 4.597454 10.727460 8.922349 6.146722 5.894292 42 H 11.080985 5.194393 2.573179 4.780663 6.249041 43 H 11.362389 4.810598 3.530638 4.759374 7.313349 36 37 38 39 40 36 H 0.000000 37 H 5.551041 0.000000 38 H 6.588338 2.281601 0.000000 39 H 8.308005 4.709001 2.455022 0.000000 40 H 6.575970 6.321249 4.955649 4.301348 0.000000 41 H 4.178297 4.774429 4.294951 4.954973 2.477012 42 H 2.494202 7.495645 8.824402 10.685727 8.980957 43 H 3.216647 6.968732 8.502604 10.572991 9.570473 41 42 43 41 H 0.000000 42 H 6.641669 0.000000 43 H 7.199714 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248761 0.0642522 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8927208730 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8586037491 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2426 2013. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1312. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3239 3115. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 2 cycles NFock= 2 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 0.000001499 -0.000000273 0.000000095 2 9 -0.000000112 -0.000002232 -0.000000118 3 9 -0.000001269 0.000001039 -0.000000066 4 8 0.000001500 0.000000520 0.000000046 5 1 0.000001458 0.000000660 0.000000245 6 7 0.000000425 0.000001801 0.000000190 7 7 0.000001058 0.000001216 0.000000164 8 7 0.000000463 0.000001708 0.000000082 9 7 0.000000082 0.000000077 -0.000000014 10 7 -0.000001502 -0.000001352 -0.000000012 11 6 0.000001101 0.000001391 0.000000154 12 6 -0.000000119 0.000002035 -0.000000153 13 6 0.000000429 0.000001808 0.000000070 14 6 0.000000456 0.000000461 0.000000192 15 6 -0.000000156 0.000000313 0.000000288 16 6 0.000000088 -0.000000770 -0.000000118 17 6 -0.000000562 -0.000001728 -0.000000135 18 6 -0.000001370 -0.000000951 -0.000000115 19 6 -0.000001676 -0.000000583 -0.000000128 20 6 -0.000001202 0.000000195 -0.000000092 21 6 -0.000000076 0.000000780 -0.000000377 22 6 0.000000432 0.000000072 0.000000076 23 6 0.000001313 -0.000000711 0.000000041 24 6 0.000000449 -0.000000517 0.000000008 25 6 0.000000079 -0.000000665 -0.000000061 26 6 0.000000529 -0.000001019 0.000000035 27 6 0.000000157 -0.000001098 0.000000023 28 6 -0.000000753 -0.000000961 0.000000045 29 6 -0.000001227 -0.000000726 -0.000000049 30 6 -0.000000803 -0.000000446 -0.000000028 31 6 -0.000001010 -0.000001420 -0.000000512 32 1 0.000001480 0.000001062 0.000000214 33 1 -0.000000674 0.000002283 0.000000115 34 1 0.000000783 -0.000000937 0.000000010 35 1 -0.000001865 -0.000001880 -0.000000196 36 1 -0.000000503 0.000000974 0.000000085 37 1 0.000001870 -0.000000985 0.000000068 38 1 0.000001271 -0.000001009 0.000000028 39 1 0.000000597 -0.000001379 -0.000000083 40 1 -0.000001916 -0.000000681 -0.000000171 41 1 -0.000001218 -0.000000301 -0.000000083 42 1 -0.000000315 0.000002014 0.000000086 43 1 0.000000813 0.000002214 0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002283 RMS 0.000000921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000058 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 26 DE= -1.50D-11 DEPred=-4.87D-12 R= 3.08D+00 Trust test= 3.08D+00 RLast= 1.88D-05 DXMaxT set to 9.26D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00178 0.00194 0.00475 0.00997 0.01104 Eigenvalues --- 0.01248 0.01455 0.01542 0.01681 0.01796 Eigenvalues --- 0.01861 0.01881 0.01913 0.02015 0.02099 Eigenvalues --- 0.02103 0.02152 0.02158 0.02187 0.02196 Eigenvalues --- 0.02213 0.02218 0.02221 0.02254 0.02383 Eigenvalues --- 0.02423 0.02483 0.02516 0.02530 0.02604 Eigenvalues --- 0.02842 0.03352 0.04535 0.05110 0.05477 Eigenvalues --- 0.05611 0.05833 0.06451 0.06781 0.06876 Eigenvalues --- 0.07885 0.08550 0.09297 0.10096 0.12097 Eigenvalues --- 0.13042 0.15273 0.15788 0.15863 0.15962 Eigenvalues --- 0.16000 0.16002 0.16006 0.16078 0.16165 Eigenvalues --- 0.16673 0.17644 0.18640 0.20369 0.20670 Eigenvalues --- 0.21981 0.22587 0.22808 0.22912 0.23742 Eigenvalues --- 0.23917 0.24074 0.24608 0.24633 0.24962 Eigenvalues --- 0.25002 0.25131 0.25895 0.25937 0.27986 Eigenvalues --- 0.29058 0.30016 0.30389 0.31155 0.32484 Eigenvalues --- 0.33231 0.33701 0.34507 0.34781 0.34996 Eigenvalues --- 0.35113 0.35201 0.35241 0.35339 0.35406 Eigenvalues --- 0.35427 0.35454 0.35585 0.35750 0.35822 Eigenvalues --- 0.35972 0.36053 0.37318 0.40881 0.42021 Eigenvalues --- 0.42518 0.43166 0.43789 0.45825 0.46483 Eigenvalues --- 0.46681 0.47952 0.48260 0.48929 0.50053 Eigenvalues --- 0.50474 0.51459 0.51604 0.52274 0.53495 Eigenvalues --- 0.54545 0.56194 0.56720 0.57882 0.60535 Eigenvalues --- 0.64329 0.69111 1.28787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-5.11228620D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78474897D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005584 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 -0.00000 -0.00000 3.29316 R2 3.24035 -0.00000 0.00000 0.00000 0.00000 3.24035 R3 2.53644 -0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 -0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 -0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 0.00000 0.00000 -0.00000 -0.00000 2.55981 R8 2.49879 -0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 0.00000 0.00000 -0.00000 -0.00000 2.53377 R12 2.74550 0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R14 2.60198 0.00000 0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 -0.00000 0.00000 0.00000 0.00000 2.04127 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 0.00000 0.00000 -0.00000 -0.00000 2.86813 R19 2.05309 0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R21 2.96607 0.00000 0.00000 -0.00000 -0.00000 2.96606 R22 2.77781 -0.00000 0.00000 0.00000 0.00000 2.77782 R23 2.79750 0.00000 0.00000 0.00000 0.00000 2.79750 R24 2.77886 -0.00000 0.00000 0.00000 0.00000 2.77886 R25 2.99257 -0.00000 0.00000 0.00000 0.00000 2.99257 R26 2.54414 -0.00000 0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 -0.00000 0.00000 0.00000 0.00000 2.04474 R28 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R29 2.55020 -0.00000 0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 -0.00000 0.00000 0.00000 0.00000 2.05678 R31 2.52315 -0.00000 0.00000 -0.00000 -0.00000 2.52315 R32 2.79136 0.00000 0.00000 -0.00000 -0.00000 2.79136 R33 2.05064 -0.00000 0.00000 0.00000 0.00000 2.05064 R34 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04104 -0.00000 0.00000 0.00000 0.00000 2.04104 R36 2.78902 0.00000 0.00000 0.00000 0.00000 2.78902 R37 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R38 2.64533 0.00000 0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 R41 2.64485 -0.00000 0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 -0.00000 0.00000 0.00000 0.00000 2.04842 R43 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R44 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 R45 2.61928 -0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 R47 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.55370 0.00000 0.00000 0.00000 0.00000 1.55370 A2 1.86579 0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79392 -0.00000 0.00000 -0.00000 -0.00000 1.79392 A4 1.79324 -0.00000 0.00000 -0.00000 -0.00000 1.79324 A5 1.90961 0.00000 0.00000 0.00000 0.00000 1.90961 A6 2.09550 -0.00000 0.00000 0.00000 0.00000 2.09550 A7 2.27783 0.00000 0.00000 -0.00000 -0.00000 2.27783 A8 1.94999 -0.00000 0.00000 0.00000 0.00000 1.94999 A9 2.00108 0.00000 0.00000 0.00000 0.00000 2.00108 A10 2.15832 0.00000 0.00000 -0.00000 -0.00000 2.15832 A11 2.12379 -0.00000 0.00000 0.00000 0.00000 2.12379 A12 1.92690 0.00000 0.00000 -0.00000 -0.00000 1.92690 A13 2.21214 0.00000 0.00000 -0.00000 -0.00000 2.21213 A14 2.14415 -0.00000 0.00000 0.00000 0.00000 2.14415 A15 1.92601 0.00000 0.00000 0.00000 0.00000 1.92601 A16 1.88853 -0.00000 0.00000 -0.00000 -0.00000 1.88853 A17 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A18 1.96016 -0.00000 0.00000 -0.00000 -0.00000 1.96016 A19 1.87680 -0.00000 0.00000 0.00000 0.00000 1.87680 A20 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A21 1.97487 -0.00000 0.00000 -0.00000 -0.00000 1.97487 A22 2.00859 0.00000 0.00000 -0.00000 -0.00000 2.00859 A23 2.00633 0.00000 0.00000 -0.00000 -0.00000 2.00632 A24 2.11608 -0.00000 0.00000 0.00000 0.00000 2.11609 A25 2.10962 -0.00000 0.00000 0.00000 0.00000 2.10962 A26 2.02926 -0.00000 0.00000 0.00000 0.00000 2.02926 A27 2.16578 0.00000 0.00000 -0.00000 -0.00000 2.16578 A28 1.94794 -0.00000 0.00000 -0.00000 -0.00000 1.94794 A29 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A30 2.09364 0.00000 0.00000 -0.00001 -0.00001 2.09363 A31 2.09936 0.00000 0.00000 -0.00000 -0.00000 2.09936 A32 2.08174 -0.00000 0.00000 0.00000 0.00000 2.08174 A33 2.10196 -0.00000 0.00000 -0.00000 -0.00000 2.10196 A34 2.10946 0.00000 0.00000 -0.00000 -0.00000 2.10946 A35 2.07600 -0.00000 0.00000 0.00000 0.00000 2.07600 A36 2.08154 -0.00000 0.00000 0.00000 0.00000 2.08154 A37 2.03167 -0.00000 0.00000 -0.00000 -0.00000 2.03166 A38 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A39 2.17064 0.00000 0.00000 -0.00000 -0.00000 2.17064 A40 2.13431 0.00000 0.00000 0.00000 0.00000 2.13431 A41 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 A42 2.11820 -0.00000 0.00000 0.00000 0.00000 2.11820 A43 2.09610 0.00000 0.00000 -0.00000 -0.00000 2.09610 A44 2.19267 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2.10186 A63 2.07351 0.00000 0.00000 -0.00000 -0.00000 2.07351 A64 2.08904 0.00000 0.00000 0.00000 0.00000 2.08904 A65 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A66 2.09439 0.00000 0.00000 -0.00000 -0.00000 2.09439 A67 2.09603 0.00000 0.00000 -0.00000 -0.00000 2.09603 A68 2.09272 -0.00000 0.00000 0.00000 0.00000 2.09272 A69 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A70 2.08932 -0.00000 0.00000 0.00000 0.00000 2.08932 A71 2.09417 0.00000 0.00000 -0.00000 -0.00000 2.09417 A72 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A73 2.10749 -0.00000 0.00000 -0.00000 -0.00000 2.10749 A74 2.07889 0.00000 0.00000 -0.00000 -0.00000 2.07889 A75 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 A76 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 A77 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00773 0.00000 0.00000 0.00000 0.00000 0.00774 D2 3.13443 -0.00000 0.00000 0.00001 0.00001 3.13444 D3 -0.00873 -0.00000 0.00000 -0.00000 -0.00000 -0.00873 D4 3.12197 0.00000 0.00000 0.00000 0.00000 3.12197 D5 -0.84938 -0.00000 0.00000 -0.00001 -0.00001 -0.84939 D6 1.68807 0.00000 0.00000 -0.00001 -0.00001 1.68806 D7 2.91113 -0.00000 0.00000 -0.00001 -0.00001 2.91112 D8 -0.00816 -0.00000 0.00000 0.00000 0.00000 -0.00815 D9 3.13412 -0.00000 0.00000 0.00000 0.00000 3.13412 D10 0.00732 0.00000 0.00000 -0.00000 -0.00000 0.00732 D11 -3.13052 -0.00000 0.00000 0.00000 0.00000 -3.13052 D12 -0.00058 0.00000 0.00000 -0.00000 -0.00000 -0.00058 D13 3.11970 0.00000 0.00000 0.00000 0.00000 3.11970 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13673 -0.00000 0.00000 -0.00000 -0.00000 -3.13673 D16 -0.00450 -0.00000 0.00000 0.00000 0.00000 -0.00450 D17 3.13350 0.00000 0.00000 -0.00000 -0.00000 3.13350 D18 -3.12184 -0.00000 0.00000 -0.00000 -0.00000 -3.12184 D19 0.01617 -0.00000 0.00000 -0.00000 -0.00000 0.01617 D20 -0.84258 0.00000 0.00000 0.00000 0.00000 -0.84258 D21 -2.99359 -0.00000 0.00000 0.00000 0.00000 -2.99359 D22 1.21625 -0.00000 0.00000 0.00000 0.00000 1.21625 D23 2.27257 0.00000 0.00000 0.00001 0.00001 2.27258 D24 0.12156 0.00000 0.00000 0.00001 0.00001 0.12157 D25 -1.95179 0.00000 0.00000 0.00001 0.00001 -1.95178 D26 -0.00443 -0.00000 0.00000 -0.00000 -0.00000 -0.00443 D27 -3.13207 0.00000 0.00000 -0.00000 -0.00000 -3.13208 D28 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D29 -3.13471 -0.00000 0.00000 -0.00000 -0.00000 -3.13472 D30 1.17087 -0.00000 0.00000 0.00000 0.00000 1.17088 D31 -1.32503 -0.00000 0.00000 0.00000 0.00000 -1.32503 D32 -2.63035 -0.00000 0.00000 -0.00000 -0.00000 -2.63035 D33 -3.00356 0.00000 0.00000 0.00000 0.00000 -3.00356 D34 0.78372 -0.00000 0.00000 0.00000 0.00000 0.78372 D35 -0.52159 0.00000 0.00000 -0.00000 -0.00000 -0.52160 D36 -0.90516 -0.00000 0.00000 0.00000 0.00000 -0.90515 D37 2.88213 -0.00000 0.00000 0.00000 0.00000 2.88213 D38 1.57681 -0.00000 0.00000 -0.00000 -0.00000 1.57681 D39 -0.03495 -0.00000 0.00000 -0.00001 -0.00001 -0.03496 D40 -2.58471 -0.00000 0.00000 -0.00001 -0.00001 -2.58471 D41 2.44943 0.00000 0.00000 -0.00001 -0.00001 2.44943 D42 -0.10032 0.00000 0.00000 -0.00001 -0.00001 -0.10032 D43 0.07800 0.00000 0.00000 0.00001 0.00001 0.07800 D44 2.67106 -0.00000 0.00000 0.00000 0.00000 2.67106 D45 -2.39296 0.00000 0.00000 0.00001 0.00001 -2.39295 D46 0.20011 -0.00000 0.00000 0.00001 0.00001 0.20011 D47 -2.89969 -0.00000 0.00000 -0.00001 -0.00001 -2.89970 D48 0.25883 -0.00000 0.00000 -0.00001 -0.00001 0.25882 D49 -0.27818 -0.00000 0.00000 -0.00001 -0.00001 -0.27819 D50 2.88034 -0.00000 0.00000 -0.00001 -0.00001 2.88033 D51 2.27672 0.00000 0.00000 -0.00001 -0.00001 2.27671 D52 -0.84795 0.00000 0.00000 -0.00001 -0.00001 -0.84796 D53 0.06503 0.00000 0.00000 0.00001 0.00001 0.06504 D54 3.09161 0.00000 0.00000 0.00001 0.00001 3.09162 D55 -2.50838 0.00000 0.00000 0.00001 0.00001 -2.50837 D56 0.51820 0.00000 0.00000 0.00001 0.00001 0.51821 D57 1.22660 -0.00000 0.00000 0.00001 0.00001 1.22662 D58 -2.03000 -0.00000 0.00000 0.00001 0.00001 -2.02999 D59 -0.22249 -0.00000 0.00000 0.00000 0.00000 -0.22248 D60 -2.56453 -0.00000 0.00000 -0.00000 -0.00000 -2.56453 D61 2.28299 -0.00000 0.00000 -0.00000 -0.00000 2.28299 D62 -0.05905 0.00000 0.00000 -0.00000 -0.00000 -0.05905 D63 3.13257 -0.00000 0.00000 0.00000 0.00000 3.13257 D64 -0.20337 -0.00000 0.00000 0.00000 0.00000 -0.20337 D65 -0.02615 -0.00000 0.00000 0.00000 0.00000 -0.02615 D66 2.92110 -0.00000 0.00000 0.00000 0.00000 2.92110 D67 -2.83580 0.00000 0.00000 0.00000 0.00000 -2.83580 D68 0.48865 0.00000 0.00000 0.00001 0.00001 0.48866 D69 0.49639 0.00000 0.00000 0.00000 0.00000 0.49639 D70 -2.46235 0.00000 0.00000 0.00001 0.00001 -2.46234 D71 -0.26150 -0.00000 0.00000 -0.00000 -0.00000 -0.26150 D72 2.68491 -0.00000 0.00000 -0.00000 -0.00000 2.68490 D73 2.76703 -0.00000 0.00000 -0.00001 -0.00001 2.76702 D74 -0.25585 -0.00000 0.00000 -0.00000 -0.00000 -0.25585 D75 -0.07124 -0.00000 0.00000 -0.00005 -0.00005 -0.07130 D76 3.05465 -0.00000 0.00000 -0.00005 -0.00005 3.05460 D77 1.26042 -0.00000 0.00000 -0.00005 -0.00005 1.26037 D78 -1.89687 -0.00000 0.00000 -0.00005 -0.00005 -1.89692 D79 -2.68651 -0.00000 0.00000 -0.00005 -0.00005 -2.68655 D80 0.43939 -0.00000 0.00000 -0.00004 -0.00004 0.43934 D81 0.00837 0.00000 0.00000 0.00000 0.00000 0.00837 D82 3.13965 0.00000 0.00000 0.00001 0.00001 3.13966 D83 -3.12117 -0.00000 0.00000 -0.00000 -0.00000 -3.12118 D84 0.01011 0.00000 0.00000 -0.00000 -0.00000 0.01010 D85 -2.95280 -0.00000 0.00000 -0.00003 -0.00003 -2.95283 D86 0.18931 -0.00000 0.00000 -0.00003 -0.00003 0.18929 D87 0.19953 -0.00000 0.00000 -0.00003 -0.00003 0.19950 D88 -2.94154 -0.00000 0.00000 -0.00003 -0.00003 -2.94157 D89 -3.13219 -0.00000 0.00000 -0.00000 -0.00000 -3.13220 D90 0.02199 -0.00000 0.00000 -0.00000 -0.00000 0.02199 D91 0.00888 -0.00000 0.00000 -0.00000 -0.00000 0.00888 D92 -3.12012 -0.00000 0.00000 -0.00000 -0.00000 -3.12012 D93 3.13415 0.00000 0.00000 0.00000 0.00000 3.13416 D94 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D95 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D96 3.13567 -0.00000 0.00000 0.00000 0.00000 3.13567 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D99 3.12442 -0.00000 0.00000 0.00000 0.00000 3.12443 D100 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D104 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D105 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D110 3.14149 0.00000 0.00000 0.00000 0.00000 3.14150 D111 -3.13895 -0.00000 0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-2.337704D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695231 5.257344 7.294667 2 9 0 -1.100823 8.022650 3.890967 3 9 0 3.912766 9.708394 3.997469 4 8 0 3.114901 5.640139 4.848034 5 1 0 3.295281 5.419606 3.912557 6 7 0 5.250525 7.453925 0.932567 7 7 0 4.383880 6.031046 2.448342 8 7 0 4.972044 7.081503 3.069434 9 7 0 2.056573 7.510319 8.469260 10 7 0 -0.504521 9.396249 15.391926 11 6 0 4.574750 6.304181 1.169939 12 6 0 5.477672 7.916553 2.150293 13 6 0 4.954534 7.172647 4.519324 14 6 0 3.552122 6.930107 5.046567 15 6 0 2.440537 8.033168 4.940767 16 6 0 1.079863 7.561367 4.598017 17 6 0 0.133627 8.438807 4.214261 18 6 0 0.374046 9.858605 4.381626 19 6 0 1.662476 10.257970 4.341405 20 6 0 2.679057 9.399452 4.452124 21 6 0 3.098823 7.552787 6.298590 22 6 0 2.318418 6.883492 7.359210 23 6 0 1.041530 5.476964 8.864602 24 6 0 1.332545 6.725925 9.338962 25 6 0 0.939169 7.282753 10.647944 26 6 0 0.403056 6.470690 11.655021 27 6 0 0.027917 7.009340 12.875161 28 6 0 0.191255 8.379794 13.107621 29 6 0 0.732469 9.200509 12.112301 30 6 0 1.102095 8.651019 10.894679 31 6 0 -0.193545 8.942228 14.371049 32 1 0 4.213642 5.649957 0.389932 33 1 0 5.989118 8.831510 2.408621 34 1 0 0.850600 6.506684 4.674647 35 1 0 -0.454852 10.488567 4.698941 36 1 0 3.738254 8.328422 6.707339 37 1 0 0.478231 4.686911 9.339014 38 1 0 0.285170 5.404501 11.496200 39 1 0 -0.384996 6.373619 13.649993 40 1 0 0.859575 10.261541 12.294748 41 1 0 1.521808 9.280148 10.118995 42 1 0 5.338627 8.148622 4.802731 43 1 0 5.601549 6.395982 4.935153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200963 0.000000 3 F 5.966643 5.290477 0.000000 4 O 2.854472 4.936058 4.232109 0.000000 5 H 3.745018 5.109015 4.333844 0.977900 0.000000 6 N 7.611925 7.029595 4.033095 4.814726 4.103873 7 N 5.595920 6.010792 4.018039 2.742560 1.924274 8 N 5.649572 6.200032 2.980583 2.947868 2.506849 9 N 2.566346 5.585016 5.317321 4.210809 5.164206 10 N 9.356017 11.598035 12.224710 11.763599 12.729026 11 C 6.848342 6.524512 4.474575 4.012542 3.153009 12 C 6.916852 6.805718 3.011923 4.247652 3.755416 13 C 4.689773 6.146925 2.790632 2.416791 2.488863 14 C 3.361567 4.917211 2.991580 1.376443 1.906190 15 C 3.715041 3.693701 2.421497 2.487962 2.935730 16 C 3.599878 2.338396 3.604958 2.809806 3.156751 17 C 4.695659 1.342226 3.992586 4.137899 4.382084 18 C 5.603833 2.405559 3.562678 5.052255 5.334637 19 C 5.807676 3.582649 2.341822 4.867297 5.124425 20 C 5.119085 4.061769 1.350628 3.805147 4.063255 21 C 2.869023 4.863584 3.256425 2.400541 3.206589 22 C 1.742666 5.001760 4.671544 2.913128 3.869966 23 C 1.714717 5.983915 7.059602 4.523087 5.441088 24 C 2.543111 6.106016 6.639594 4.952188 5.916475 25 C 3.989784 7.096884 7.678205 6.408662 7.374824 26 C 4.706869 8.059205 9.024351 7.374212 8.331597 27 C 6.082051 9.111345 10.059342 8.708557 9.671153 28 C 6.767723 9.313632 9.930242 9.180099 10.146275 29 C 6.299608 8.505213 8.730563 8.433374 9.386109 30 C 4.982864 7.368832 7.522594 7.048313 8.000133 31 C 8.198843 10.559399 11.183021 10.608366 11.574145 32 H 7.360157 6.791940 5.438360 4.591514 3.647648 33 H 7.421965 7.288269 2.757643 4.939302 4.599964 34 H 3.023038 2.592366 4.481783 2.430643 2.781903 35 H 6.223050 2.674107 4.491862 6.022676 6.354232 36 H 3.735025 5.607327 3.046010 3.327529 4.058109 37 H 2.446597 6.580410 8.095890 5.294297 6.157845 38 H 4.434277 8.161817 9.376242 7.229179 8.159206 39 H 6.779644 9.923220 11.079833 9.500619 10.453336 40 H 7.123280 8.915118 8.858487 9.049719 9.981890 41 H 4.918318 6.873706 6.585830 6.600806 7.521228 42 H 5.276700 6.504898 2.261507 3.352536 3.523521 43 H 4.703522 6.975540 3.834490 2.600443 2.705159 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185735 6.622391 6.151583 0.000000 10 N 15.683312 14.239292 13.681910 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815118 15.415084 12 C 1.322301 2.200080 1.340816 7.197102 14.605375 13 C 3.609924 2.432666 1.452858 4.910621 12.367667 14 C 4.481513 2.872439 2.438884 3.779965 11.382648 15 C 4.929221 3.741291 3.288781 3.587626 10.943404 16 C 5.553512 4.228418 4.209028 3.992879 11.062800 17 C 6.158097 5.194269 5.153949 4.760759 11.236731 18 C 6.438831 5.870823 5.529532 5.005407 11.054971 19 C 5.688317 5.371836 4.760367 4.974343 11.293913 20 C 4.773344 4.274077 3.541541 4.482599 11.393615 21 C 5.782198 4.334914 3.762781 2.408297 9.953452 22 C 7.086917 5.395315 5.048081 1.301417 8.877357 23 C 9.194629 7.255805 7.183834 2.306760 7.768979 24 C 9.303120 7.567969 7.258056 1.376907 6.866135 25 C 10.630412 8.981441 8.587107 2.459074 5.390406 26 C 11.808292 10.040080 9.744797 3.736847 4.831878 27 C 13.042196 11.342400 10.981890 4.876310 3.509263 28 C 13.216861 11.692518 11.194049 5.074426 2.595252 29 C 12.184000 10.806036 10.209683 4.228681 3.510613 30 C 10.857541 9.432656 8.869857 2.845151 4.833406 31 C 14.575519 13.098807 12.564717 6.476458 1.159755 32 H 2.150320 2.100300 3.131170 8.566763 16.166496 33 H 2.149883 3.228153 2.129234 7.344508 14.527646 34 H 5.853185 4.203181 4.460205 4.106183 11.182397 35 H 7.479704 6.953274 6.611701 5.421487 10.748747 36 H 6.033217 4.881991 4.038738 2.569378 9.724374 37 H 10.054826 8.033814 8.076885 3.349518 7.731844 38 H 11.850960 9.952674 9.787212 4.090808 5.633324 39 H 13.952028 12.179348 11.880539 5.838950 3.490689 40 H 12.500493 11.281380 10.589215 4.861727 3.493137 41 H 10.081116 8.808351 8.150735 2.477881 5.650070 42 H 3.933006 3.307389 2.068199 4.962131 12.158537 43 H 4.154895 2.792870 2.084976 5.128208 12.475168 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537592 0.000000 14 C 4.057807 3.615138 1.517752 0.000000 15 C 4.665127 4.126079 2.690407 1.569573 0.000000 16 C 5.054352 5.045615 3.894916 2.590705 1.480374 17 C 5.792072 5.752524 4.993733 3.828187 2.452384 18 C 6.371403 5.898933 5.311704 4.372461 2.813404 19 C 5.845681 4.983866 4.515365 3.891361 2.431945 20 C 4.893577 3.915311 3.184490 2.685754 1.470508 21 C 5.480917 4.795792 2.598838 1.469957 1.583601 22 C 6.613147 6.179071 3.885572 2.621548 2.680585 23 C 8.507395 8.409096 6.088381 4.795007 4.887524 24 C 8.799017 8.383116 6.045435 4.836618 4.720239 25 C 10.198414 9.654521 7.327706 6.190905 5.948874 26 C 11.285731 10.871159 8.492755 7.334804 7.188455 27 C 12.577089 12.064231 9.701456 8.585639 8.356051 28 C 12.885320 12.174721 9.894690 8.853114 8.478027 29 C 11.953540 11.108874 8.921399 7.939129 7.463986 30 C 10.589502 9.805580 7.594210 6.569976 6.133697 31 C 14.281640 13.511535 11.255693 10.248152 9.833362 32 H 1.080193 3.135937 4.463113 4.874489 5.434491 33 H 3.149947 1.079563 2.877022 4.063624 4.431877 34 H 5.117937 5.456179 4.160517 2.759680 2.220107 35 H 7.433697 6.950231 6.347365 5.370226 3.804043 36 H 5.954837 4.895088 2.757275 2.179012 2.211791 37 H 9.280669 9.332883 7.031756 5.736361 5.864526 38 H 11.217914 10.982644 8.579400 7.389061 7.384390 39 H 13.429656 12.999793 10.607457 9.477843 9.305287 40 H 12.378393 11.390160 9.314890 8.419287 7.845134 41 H 9.912742 9.000470 6.897934 5.947638 5.404912 42 H 4.145196 2.666199 1.086451 2.176197 2.903671 43 H 3.903791 3.175362 1.093047 2.120814 3.559832 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770732 2.379686 1.349505 0.000000 20 C 2.440750 2.731050 2.351354 1.335195 0.000000 21 C 2.639739 3.731199 4.051661 3.634788 2.644961 22 C 3.101245 4.133161 4.636582 4.574332 3.861511 23 C 4.748679 5.587707 6.304077 6.610818 6.126775 24 C 4.820619 5.534793 5.942019 6.128603 5.730797 25 C 6.057973 6.586170 6.798612 7.010530 6.774645 26 C 7.172792 7.701363 8.023783 8.331784 8.101825 27 C 8.361964 8.778710 8.965393 9.276334 9.148155 28 C 8.594929 8.893743 8.852305 9.085075 9.063471 29 C 7.698826 7.957250 7.766910 7.897465 7.906143 30 C 6.390289 6.753588 6.663947 6.770652 6.674839 31 C 9.951909 10.174518 10.047412 10.284442 10.336632 32 H 5.584088 6.248976 6.956208 6.584555 5.737166 33 H 5.523359 6.140140 6.039594 4.948764 3.931280 34 H 1.082030 2.111659 3.398284 3.852576 3.429413 35 H 3.306665 2.186948 1.088400 2.159650 3.326932 36 H 3.479174 4.384171 4.366726 3.691836 2.712011 37 H 5.576873 6.360705 7.164703 7.577284 7.136763 38 H 7.271075 7.890286 8.394290 8.754669 8.444486 39 H 9.246341 9.673004 9.930957 10.292237 10.156027 40 H 8.159603 8.315265 7.938237 7.993768 8.096942 41 H 5.799200 6.123789 5.879573 5.861440 5.785058 42 H 4.303934 5.246192 5.267678 4.263362 2.959867 43 H 4.681605 5.881411 6.294675 5.548314 4.218426 21 22 23 24 25 21 C 0.000000 22 C 1.477126 0.000000 23 C 3.889204 2.423834 0.000000 24 C 3.612104 2.217249 1.367338 0.000000 25 C 4.863528 3.588525 2.540012 1.475885 0.000000 26 C 6.093394 4.721548 3.030112 2.508630 1.400381 27 C 7.278536 5.973940 4.411369 3.779826 2.421907 28 C 7.449886 6.309357 5.210816 4.270904 2.795154 29 C 6.489518 5.520478 4.950541 3.764978 2.421746 30 C 5.130016 4.135594 3.768224 2.485830 1.399849 31 C 8.828070 7.727499 6.622267 5.706386 4.230651 32 H 6.306808 7.326958 9.050539 9.462747 10.891052 33 H 5.012065 6.463524 8.798369 8.610853 9.787087 34 H 2.964123 3.082750 4.318854 4.694270 6.024152 35 H 4.879169 5.269215 6.686408 6.235548 6.900085 36 H 1.085153 2.128072 4.478495 3.909075 4.945368 37 H 4.932030 3.482942 1.080072 2.210754 2.943494 38 H 6.288634 4.841095 2.739095 2.738034 2.162194 39 H 8.220131 6.866030 5.073355 4.653928 3.404737 40 H 6.950215 6.156215 5.889923 4.632596 3.404626 41 H 4.479536 3.740984 4.033407 2.677372 2.146821 42 H 2.758503 4.154251 6.488574 6.216924 7.366918 43 H 3.075841 4.110069 6.089248 6.142214 7.426987 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787387 2.424783 1.398981 0.000000 30 C 2.412594 2.787701 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920420 13.238171 13.615110 12.733378 11.359481 33 H 11.057734 12.182146 12.177351 11.042188 9.794322 34 H 6.994799 8.256991 8.663621 7.911342 6.584088 35 H 8.078762 8.898801 8.693117 7.617527 6.647393 36 H 6.249341 7.317691 7.317612 6.245709 4.958550 37 H 2.924279 4.254503 5.284140 5.303614 4.303888 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156611 3.406543 3.871659 40 H 3.871461 3.406662 2.156012 1.084081 2.147741 41 H 3.391760 3.871011 3.393066 2.145382 1.083350 42 H 8.609832 9.729632 9.773438 8.703618 7.437233 43 H 8.496267 9.720356 9.999802 9.115085 7.800400 31 32 33 34 35 31 C 0.000000 32 H 15.024446 0.000000 33 H 13.466152 4.165297 0.000000 34 H 10.051981 5.513875 6.078162 0.000000 35 H 9.798424 7.985897 7.036771 4.190488 0.000000 36 H 8.635290 6.878212 4.878367 3.973551 5.126600 37 H 6.624226 9.745093 9.776396 5.020613 7.487332 38 H 4.583605 11.783138 11.263370 6.933117 8.520451 39 H 2.674758 14.053482 13.154429 9.060973 9.851853 40 H 2.675944 13.200042 11.229100 8.494996 7.712038 41 H 4.597454 10.727484 8.922331 6.146832 5.894442 42 H 11.080949 5.194393 2.573176 4.780664 6.249041 43 H 11.362333 4.810600 3.530633 4.759373 7.313347 36 37 38 39 40 36 H 0.000000 37 H 5.551041 0.000000 38 H 6.588345 2.281592 0.000000 39 H 8.308001 4.709000 2.455022 0.000000 40 H 6.575931 6.321257 4.955649 4.301347 0.000000 41 H 4.178254 4.774437 4.294951 4.954973 2.477012 42 H 2.494204 7.495649 8.824407 10.685716 8.980905 43 H 3.216651 6.968738 8.502603 10.572968 9.570398 41 42 43 41 H 0.000000 42 H 6.641620 0.000000 43 H 7.199647 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248739 0.0642518 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8911237619 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8570066746 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000016 -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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3043. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2090 300. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3043. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2047 1920. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 4 cycles NFock= 4 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 0.000001396 -0.000000381 0.000000209 2 9 0.000000171 -0.000002071 -0.000000060 3 9 -0.000000874 0.000001142 -0.000000126 4 8 0.000001636 0.000000772 -0.000000422 5 1 0.000001486 0.000000525 0.000000558 6 7 0.000000691 0.000001874 0.000000226 7 7 0.000001088 0.000001174 0.000000015 8 7 0.000000644 0.000001855 0.000000396 9 7 -0.000000052 0.000000275 -0.000000142 10 7 -0.000001595 -0.000001200 0.000000078 11 6 0.000000750 0.000001298 0.000000241 12 6 -0.000000291 0.000002201 -0.000000563 13 6 0.000000703 0.000001947 -0.000000011 14 6 -0.000000137 -0.000000407 0.000000428 15 6 0.000000471 0.000001121 0.000000055 16 6 0.000000067 -0.000000699 0.000000038 17 6 -0.000001023 -0.000002159 -0.000000195 18 6 -0.000001224 -0.000000602 -0.000000112 19 6 -0.000001408 -0.000000574 -0.000000088 20 6 -0.000002184 -0.000000348 -0.000000003 21 6 0.000000303 0.000000929 -0.000000768 22 6 0.000000495 0.000000153 0.000000246 23 6 0.000001389 -0.000000891 0.000000051 24 6 0.000000380 -0.000000685 0.000000132 25 6 0.000000141 -0.000000737 -0.000000120 26 6 0.000000510 -0.000001186 -0.000000017 27 6 0.000000106 -0.000001429 0.000000164 28 6 -0.000000770 -0.000000865 0.000000008 29 6 -0.000001139 -0.000000437 -0.000000313 30 6 -0.000000754 -0.000000344 0.000000059 31 6 -0.000000954 -0.000001609 -0.000000532 32 1 0.000001429 0.000001088 0.000000306 33 1 -0.000000648 0.000002192 0.000000237 34 1 0.000000797 -0.000000918 0.000000073 35 1 -0.000001941 -0.000001983 -0.000000284 36 1 -0.000000557 0.000000856 0.000000205 37 1 0.000001894 -0.000000873 0.000000047 38 1 0.000001285 -0.000000881 0.000000103 39 1 0.000000631 -0.000001369 -0.000000128 40 1 -0.000001974 -0.000000707 -0.000000205 41 1 -0.000001309 -0.000000310 -0.000000028 42 1 -0.000000290 0.000001954 0.000000074 43 1 0.000000664 0.000002309 0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002309 RMS 0.000000962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000484 RMS 0.000000140 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 27 DE= 1.14D-11 DEPred=-2.34D-11 R=-4.86D-01 Trust test=-4.86D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00200 0.00329 0.00361 0.00959 0.01103 Eigenvalues --- 0.01232 0.01454 0.01538 0.01682 0.01802 Eigenvalues --- 0.01860 0.01898 0.01903 0.02018 0.02099 Eigenvalues --- 0.02105 0.02152 0.02159 0.02187 0.02197 Eigenvalues --- 0.02207 0.02215 0.02219 0.02228 0.02378 Eigenvalues --- 0.02426 0.02488 0.02525 0.02540 0.02602 Eigenvalues --- 0.02866 0.03354 0.04298 0.05111 0.05511 Eigenvalues --- 0.05615 0.05833 0.06416 0.06738 0.06897 Eigenvalues --- 0.07906 0.08449 0.09298 0.10020 0.12176 Eigenvalues --- 0.13070 0.15412 0.15818 0.15867 0.15958 Eigenvalues --- 0.16000 0.16002 0.16006 0.16081 0.16210 Eigenvalues --- 0.16550 0.17611 0.18673 0.20625 0.20741 Eigenvalues --- 0.21999 0.22624 0.22833 0.22928 0.23783 Eigenvalues --- 0.23906 0.24091 0.24567 0.24649 0.24965 Eigenvalues --- 0.25003 0.25151 0.25910 0.25978 0.28061 Eigenvalues --- 0.29042 0.30136 0.30304 0.31194 0.32542 Eigenvalues --- 0.33347 0.33806 0.34524 0.34737 0.34998 Eigenvalues --- 0.35141 0.35215 0.35258 0.35352 0.35409 Eigenvalues --- 0.35430 0.35466 0.35586 0.35750 0.35894 Eigenvalues --- 0.35994 0.36063 0.37643 0.40885 0.41997 Eigenvalues --- 0.42519 0.43110 0.44059 0.45837 0.46492 Eigenvalues --- 0.46702 0.47987 0.48234 0.48873 0.50029 Eigenvalues --- 0.50499 0.51360 0.51617 0.52319 0.53582 Eigenvalues --- 0.54569 0.56253 0.56826 0.57860 0.60526 Eigenvalues --- 0.64309 0.69703 1.28910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.81309436D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99786905D-03 Quartic linear search produced a step of -0.58271. Iteration 1 RMS(Cart)= 0.00003003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24035 -0.00000 -0.00000 -0.00000 -0.00000 3.24035 R3 2.53644 -0.00000 -0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 -0.00000 -0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 -0.00000 -0.00000 -0.00000 -0.00000 2.60110 R7 2.55981 0.00000 0.00000 0.00000 0.00000 2.55982 R8 2.49879 -0.00000 -0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 -0.00000 -0.00000 -0.00000 -0.00000 2.49655 R11 2.53377 0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 -0.00000 -0.00000 0.00000 -0.00000 2.74550 R13 2.45932 0.00000 -0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R15 2.19162 0.00000 0.00000 0.00000 0.00000 2.19162 R16 2.04127 -0.00000 -0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86813 0.00000 0.00000 0.00000 0.00000 2.86814 R19 2.05309 -0.00000 -0.00000 0.00000 -0.00000 2.05309 R20 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R21 2.96606 0.00000 0.00000 -0.00000 0.00000 2.96606 R22 2.77782 -0.00000 -0.00000 0.00000 -0.00000 2.77781 R23 2.79750 0.00000 -0.00000 0.00000 -0.00000 2.79750 R24 2.77886 -0.00000 -0.00000 0.00000 -0.00000 2.77886 R25 2.99257 -0.00000 -0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 0.00000 0.00000 -0.00000 0.00000 2.54414 R27 2.04474 -0.00000 -0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 0.00000 -0.00000 0.00000 0.00000 2.73954 R29 2.55019 -0.00000 0.00000 -0.00000 0.00000 2.55019 R30 2.05678 -0.00000 -0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 -0.00000 0.00000 -0.00000 -0.00000 2.52315 R32 2.79136 0.00000 0.00000 0.00000 0.00000 2.79136 R33 2.05064 -0.00000 -0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 -0.00000 -0.00000 -0.00000 -0.00000 2.58389 R35 2.04104 -0.00000 -0.00000 -0.00000 -0.00000 2.04104 R36 2.78902 -0.00000 -0.00000 0.00000 -0.00000 2.78902 R37 2.64634 0.00000 -0.00000 0.00000 0.00000 2.64634 R38 2.64533 0.00000 0.00000 0.00000 0.00000 2.64533 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 -0.00000 -0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R42 2.04842 -0.00000 -0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R44 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 R45 2.61928 -0.00000 -0.00000 -0.00000 -0.00000 2.61928 R46 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 -0.00000 -0.00000 -0.00000 -0.00000 2.04723 A1 1.55370 0.00000 -0.00000 0.00000 0.00000 1.55370 A2 1.86579 0.00000 0.00000 -0.00000 0.00000 1.86579 A3 1.79392 -0.00000 0.00000 0.00000 0.00000 1.79392 A4 1.79324 -0.00000 0.00000 0.00000 0.00000 1.79324 A5 1.90961 -0.00000 -0.00000 -0.00000 -0.00000 1.90961 A6 2.09550 -0.00000 -0.00000 0.00000 -0.00000 2.09550 A7 2.27783 0.00000 0.00000 -0.00000 0.00000 2.27783 A8 1.94999 -0.00000 -0.00000 -0.00000 -0.00000 1.94999 A9 2.00108 0.00000 -0.00000 -0.00000 -0.00000 2.00108 A10 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A11 2.12379 -0.00000 -0.00000 -0.00000 -0.00000 2.12379 A12 1.92690 0.00000 0.00000 -0.00000 0.00000 1.92690 A13 2.21213 0.00000 0.00000 0.00000 0.00000 2.21214 A14 2.14415 -0.00000 -0.00000 -0.00000 -0.00000 2.14415 A15 1.92601 -0.00000 -0.00000 0.00000 0.00000 1.92601 A16 1.88853 0.00000 0.00000 -0.00000 0.00000 1.88853 A17 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A18 1.96016 0.00000 0.00000 0.00000 0.00000 1.96016 A19 1.87680 -0.00000 -0.00000 -0.00000 -0.00000 1.87680 A20 1.90688 -0.00000 0.00000 -0.00000 -0.00000 1.90688 A21 1.97487 -0.00000 0.00000 0.00000 0.00000 1.97487 A22 2.00859 0.00000 0.00000 0.00000 0.00000 2.00859 A23 2.00632 0.00000 0.00000 0.00000 0.00000 2.00633 A24 2.11609 -0.00000 -0.00000 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2.11820 A43 2.09610 0.00000 0.00000 -0.00000 0.00000 2.09610 A44 2.19267 -0.00000 -0.00000 -0.00000 -0.00000 2.19267 A45 2.02851 0.00000 0.00000 0.00000 0.00000 2.02851 A46 2.13351 0.00000 -0.00000 0.00000 -0.00000 2.13351 A47 1.92953 -0.00000 0.00000 0.00000 0.00000 1.92954 A48 1.94413 -0.00000 0.00000 -0.00000 0.00000 1.94413 A49 1.99225 -0.00000 0.00000 -0.00000 -0.00000 1.99225 A50 2.19586 -0.00000 -0.00000 -0.00000 -0.00000 2.19586 A51 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A52 1.93209 -0.00000 0.00000 -0.00000 -0.00000 1.93209 A53 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A54 2.24820 -0.00000 -0.00000 -0.00000 -0.00000 2.24820 A55 1.99670 0.00000 0.00000 0.00000 0.00000 1.99670 A56 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A57 2.20879 -0.00000 -0.00000 -0.00000 -0.00000 2.20879 A58 2.11891 -0.00000 -0.00000 -0.00000 -0.00000 2.11891 A59 2.08757 0.00000 -0.00000 0.00000 0.00000 2.08757 A60 2.07671 0.00000 0.00000 -0.00000 0.00000 2.07671 A61 2.10775 -0.00000 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3.13443 D3 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D4 3.12197 -0.00000 -0.00000 0.00000 -0.00000 3.12197 D5 -0.84939 0.00000 0.00001 -0.00000 0.00000 -0.84939 D6 1.68806 -0.00000 0.00001 -0.00000 0.00000 1.68806 D7 2.91112 0.00000 0.00001 -0.00000 0.00000 2.91112 D8 -0.00815 -0.00000 -0.00000 -0.00000 -0.00000 -0.00816 D9 3.13412 -0.00000 -0.00000 -0.00000 -0.00000 3.13412 D10 0.00732 0.00000 0.00000 0.00000 0.00000 0.00732 D11 -3.13052 0.00000 -0.00000 -0.00000 -0.00000 -3.13052 D12 -0.00058 -0.00000 0.00000 -0.00000 0.00000 -0.00058 D13 3.11970 -0.00000 -0.00000 0.00000 0.00000 3.11970 D14 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.13673 0.00000 0.00000 0.00000 0.00000 -3.13673 D16 -0.00450 -0.00000 -0.00000 -0.00000 -0.00000 -0.00450 D17 3.13350 0.00000 0.00000 0.00000 0.00000 3.13351 D18 -3.12184 -0.00000 0.00000 -0.00000 -0.00000 -3.12184 D19 0.01617 0.00000 0.00000 -0.00000 0.00000 0.01617 D20 -0.84258 0.00000 -0.00000 0.00001 0.00001 -0.84257 D21 -2.99359 0.00000 -0.00000 0.00001 0.00000 -2.99358 D22 1.21625 0.00000 -0.00000 0.00001 0.00000 1.21626 D23 2.27258 0.00000 -0.00000 0.00001 0.00001 2.27259 D24 0.12157 0.00000 -0.00000 0.00001 0.00000 0.12158 D25 -1.95178 -0.00000 -0.00001 0.00001 0.00000 -1.95177 D26 -0.00443 0.00000 0.00000 -0.00000 0.00000 -0.00443 D27 -3.13208 0.00000 0.00000 0.00000 0.00000 -3.13207 D28 -0.00259 0.00000 0.00000 0.00000 0.00000 -0.00259 D29 -3.13472 0.00000 0.00000 -0.00000 0.00000 -3.13471 D30 1.17088 0.00000 -0.00000 0.00000 -0.00000 1.17087 D31 -1.32503 -0.00000 -0.00000 -0.00000 -0.00000 -1.32503 D32 -2.63035 0.00000 0.00000 0.00000 0.00000 -2.63035 D33 -3.00356 0.00000 -0.00000 0.00000 0.00000 -3.00356 D34 0.78372 -0.00000 -0.00000 -0.00000 -0.00000 0.78372 D35 -0.52160 0.00000 0.00000 0.00000 0.00000 -0.52159 D36 -0.90515 0.00000 -0.00000 0.00000 -0.00000 -0.90515 D37 2.88213 -0.00000 -0.00000 -0.00000 -0.00000 2.88213 D38 1.57681 0.00000 0.00000 0.00000 0.00000 1.57681 D39 -0.03496 0.00000 0.00000 0.00000 0.00001 -0.03496 D40 -2.58471 0.00000 0.00000 0.00000 0.00001 -2.58471 D41 2.44943 -0.00000 0.00000 0.00000 0.00001 2.44943 D42 -0.10032 0.00000 0.00000 0.00000 0.00001 -0.10032 D43 0.07800 0.00000 -0.00000 0.00000 -0.00000 0.07800 D44 2.67106 -0.00000 -0.00000 -0.00000 -0.00000 2.67106 D45 -2.39295 0.00000 -0.00001 0.00000 -0.00001 -2.39295 D46 0.20011 -0.00000 -0.00000 -0.00000 -0.00000 0.20011 D47 -2.89970 -0.00000 0.00000 -0.00000 0.00000 -2.89970 D48 0.25882 -0.00000 0.00000 -0.00000 0.00000 0.25882 D49 -0.27819 0.00000 0.00000 -0.00000 0.00000 -0.27818 D50 2.88033 0.00000 0.00001 -0.00000 0.00000 2.88034 D51 2.27671 0.00000 0.00001 -0.00000 0.00001 2.27671 D52 -0.84796 0.00000 0.00001 -0.00000 0.00001 -0.84795 D53 0.06504 -0.00000 -0.00001 0.00000 -0.00000 0.06504 D54 3.09162 -0.00000 -0.00001 0.00000 -0.00000 3.09162 D55 -2.50837 -0.00000 -0.00001 0.00000 -0.00000 -2.50838 D56 0.51821 0.00000 -0.00000 0.00000 -0.00000 0.51820 D57 1.22662 0.00000 -0.00001 0.00000 -0.00000 1.22661 D58 -2.02999 0.00000 -0.00000 0.00000 -0.00000 -2.02999 D59 -0.22248 0.00000 -0.00000 0.00000 0.00000 -0.22248 D60 -2.56453 0.00000 0.00000 0.00000 0.00000 -2.56453 D61 2.28299 0.00000 0.00000 0.00000 0.00000 2.28300 D62 -0.05905 0.00000 0.00000 0.00000 0.00000 -0.05905 D63 3.13257 -0.00000 -0.00000 -0.00000 -0.00000 3.13257 D64 -0.20337 0.00000 -0.00000 0.00000 -0.00000 -0.20337 D65 -0.02615 -0.00000 -0.00000 -0.00000 -0.00000 -0.02615 D66 2.92110 0.00000 -0.00000 0.00000 -0.00000 2.92110 D67 -2.83580 -0.00000 -0.00000 0.00000 -0.00000 -2.83580 D68 0.48866 -0.00000 -0.00000 0.00000 -0.00000 0.48865 D69 0.49639 -0.00000 -0.00000 0.00000 -0.00000 0.49639 D70 -2.46234 -0.00000 -0.00000 0.00000 -0.00000 -2.46235 D71 -0.26150 0.00000 0.00000 -0.00000 0.00000 -0.26150 D72 2.68490 -0.00000 0.00000 -0.00000 0.00000 2.68490 D73 2.76702 0.00000 0.00000 -0.00000 0.00000 2.76702 D74 -0.25585 -0.00000 0.00000 -0.00000 0.00000 -0.25585 D75 -0.07130 0.00000 0.00003 -0.00000 0.00003 -0.07127 D76 3.05460 0.00000 0.00003 -0.00000 0.00003 3.05463 D77 1.26037 0.00000 0.00003 -0.00000 0.00003 1.26040 D78 -1.89692 0.00000 0.00003 -0.00000 0.00003 -1.89689 D79 -2.68655 0.00000 0.00003 0.00000 0.00003 -2.68653 D80 0.43934 0.00000 0.00003 -0.00000 0.00003 0.43937 D81 0.00837 -0.00000 -0.00000 -0.00000 -0.00000 0.00837 D82 3.13966 -0.00000 -0.00000 0.00000 -0.00000 3.13965 D83 -3.12118 0.00000 0.00000 -0.00000 0.00000 -3.12118 D84 0.01010 -0.00000 0.00000 0.00000 0.00000 0.01011 D85 -2.95283 0.00000 0.00001 -0.00000 0.00001 -2.95282 D86 0.18929 0.00000 0.00002 -0.00000 0.00001 0.18930 D87 0.19950 0.00000 0.00002 -0.00000 0.00001 0.19951 D88 -2.94157 0.00000 0.00002 -0.00000 0.00001 -2.94156 D89 -3.13220 0.00000 0.00000 -0.00000 0.00000 -3.13219 D90 0.02199 0.00000 0.00000 -0.00000 0.00000 0.02199 D91 0.00888 -0.00000 0.00000 -0.00000 0.00000 0.00888 D92 -3.12012 -0.00000 0.00000 -0.00000 0.00000 -3.12012 D93 3.13416 -0.00000 -0.00000 0.00000 -0.00000 3.13415 D94 -0.00644 -0.00000 -0.00000 0.00000 -0.00000 -0.00644 D95 -0.00693 -0.00000 -0.00000 0.00000 -0.00000 -0.00693 D96 3.13567 0.00000 -0.00000 0.00000 0.00000 3.13567 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14008 -0.00000 0.00000 -0.00000 0.00000 -3.14008 D99 3.12443 0.00000 -0.00000 0.00000 -0.00000 3.12443 D100 -0.01088 0.00000 -0.00000 0.00000 -0.00000 -0.01088 D101 -0.00138 -0.00000 -0.00000 0.00000 -0.00000 -0.00138 D102 -3.13954 -0.00000 -0.00000 -0.00000 -0.00000 -3.13954 D103 3.13395 0.00000 -0.00000 0.00000 -0.00000 3.13395 D104 -0.00421 -0.00000 -0.00000 0.00000 -0.00000 -0.00421 D105 0.00330 -0.00000 0.00000 -0.00000 0.00000 0.00330 D106 -3.14002 -0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D107 3.14145 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00186 -0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D110 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D111 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 -0.00000 -0.00000 -0.00000 0.00163 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 0.000030 0.000004 NO Predicted change in Energy=-3.199721D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695274 5.257328 7.294681 2 9 0 -1.100821 8.022681 3.891016 3 9 0 3.912783 9.708386 3.997468 4 8 0 3.114898 5.640136 4.848028 5 1 0 3.295270 5.419605 3.912550 6 7 0 5.250504 7.453923 0.932552 7 7 0 4.383853 6.031049 2.448328 8 7 0 4.972035 7.081497 3.069420 9 7 0 2.056583 7.510316 8.469259 10 7 0 -0.504582 9.396262 15.391896 11 6 0 4.574716 6.304186 1.169925 12 6 0 5.477665 7.916545 2.150278 13 6 0 4.954537 7.172634 4.519310 14 6 0 3.552128 6.930100 5.046565 15 6 0 2.440551 8.033172 4.940779 16 6 0 1.079869 7.561381 4.598045 17 6 0 0.133635 8.438827 4.214297 18 6 0 0.374068 9.858624 4.381658 19 6 0 1.662501 10.257980 4.341425 20 6 0 2.679075 9.399453 4.452134 21 6 0 3.098845 7.552778 6.298594 22 6 0 2.318441 6.883484 7.359215 23 6 0 1.041566 5.476950 8.864613 24 6 0 1.332563 6.725918 9.338965 25 6 0 0.939172 7.282750 10.647941 26 6 0 0.403078 6.470684 11.655026 27 6 0 0.027924 7.009338 12.875160 28 6 0 0.191226 8.379799 13.107605 29 6 0 0.732421 9.200517 12.112276 30 6 0 1.102064 8.651023 10.894662 31 6 0 -0.193591 8.942236 14.371025 32 1 0 4.213593 5.649970 0.389919 33 1 0 5.989123 8.831495 2.408606 34 1 0 0.850599 6.506700 4.674681 35 1 0 -0.454824 10.488592 4.698979 36 1 0 3.738286 8.328405 6.707343 37 1 0 0.478274 4.686894 9.339029 38 1 0 0.285220 5.404491 11.496216 39 1 0 -0.384974 6.373614 13.649997 40 1 0 0.859500 10.261554 12.294712 41 1 0 1.521762 9.280154 10.118971 42 1 0 5.338639 8.148605 4.802720 43 1 0 5.601550 6.395963 4.935131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200987 0.000000 3 F 5.966648 5.290478 0.000000 4 O 2.854468 4.936058 4.232108 0.000000 5 H 3.745015 5.109020 4.333841 0.977900 0.000000 6 N 7.611924 7.029603 4.033090 4.814727 4.103873 7 N 5.595913 6.010790 4.018029 2.742557 1.924272 8 N 5.649566 6.200034 2.980577 2.947869 2.506849 9 N 2.566346 5.584982 5.317321 4.210809 5.164205 10 N 9.356016 11.597951 12.224709 11.763599 12.729024 11 C 6.848339 6.524513 4.474565 4.012540 3.153008 12 C 6.916849 6.805726 3.011920 4.247654 3.755417 13 C 4.689764 6.146925 2.790629 2.416791 2.488862 14 C 3.361563 4.917210 2.991580 1.376442 1.906190 15 C 3.715051 3.693701 2.421497 2.487964 2.935733 16 C 3.599893 2.338396 3.604959 2.809807 3.156756 17 C 4.695681 1.342226 3.992587 4.137899 4.382087 18 C 5.603858 2.405559 3.562679 5.052256 5.334639 19 C 5.807695 3.582649 2.341822 4.867297 5.124426 20 C 5.119096 4.061769 1.350628 3.805147 4.063255 21 C 2.869023 4.863582 3.256428 2.400541 3.206590 22 C 1.742666 5.001752 4.671546 2.913128 3.869966 23 C 1.714717 5.983915 7.059606 4.523084 5.441085 24 C 2.543111 6.105989 6.639596 4.952187 5.916473 25 C 3.989784 7.096837 7.678207 6.408662 7.374822 26 C 4.706868 8.059172 9.024352 7.374211 8.331595 27 C 6.082050 9.111298 10.059344 8.708557 9.671152 28 C 6.767722 9.313561 9.930242 9.180098 10.146274 29 C 6.299607 8.505127 8.730563 8.433374 9.386107 30 C 4.982863 7.368756 7.522595 7.048313 8.000131 31 C 8.198841 10.559320 11.183021 10.608366 11.574143 32 H 7.360152 6.791939 5.438349 4.591510 3.647645 33 H 7.421964 7.288280 2.757646 4.939304 4.599966 34 H 3.023047 2.592367 4.481784 2.430645 2.781913 35 H 6.223080 2.674105 4.491862 6.022678 6.354236 36 H 3.735021 5.607327 3.046016 3.327530 4.058109 37 H 2.446598 6.580415 8.095895 5.294293 6.157841 38 H 4.434276 8.161807 9.376244 7.229178 8.159205 39 H 6.779643 9.923183 11.079834 9.500618 10.453335 40 H 7.123279 8.915016 8.858486 9.049719 9.981888 41 H 4.918318 6.873616 6.585830 6.600807 7.521225 42 H 5.276691 6.504898 2.261506 3.352536 3.523521 43 H 4.703506 6.975540 3.834487 2.600443 2.705157 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185736 6.622388 6.151586 0.000000 10 N 15.683314 14.239291 13.681919 7.618350 0.000000 11 C 1.354596 1.321116 2.090492 7.815115 15.415079 12 C 1.322301 2.200081 1.340816 7.197107 14.605385 13 C 3.609925 2.432666 1.452857 4.910628 12.367685 14 C 4.481514 2.872437 2.438885 3.779966 11.382651 15 C 4.929224 3.741287 3.288781 3.587615 10.943385 16 C 5.553520 4.228417 4.209031 3.992853 11.062752 17 C 6.158103 5.194266 5.153950 4.760731 11.236668 18 C 6.438831 5.870816 5.529530 5.005387 11.054915 19 C 5.688314 5.371826 4.760363 4.974332 11.293880 20 C 4.773342 4.274068 3.541538 4.482592 11.393598 21 C 5.782198 4.334911 3.762780 2.408298 9.953455 22 C 7.086917 5.395311 5.048081 1.301417 8.877357 23 C 9.194628 7.255799 7.183831 2.306760 7.768977 24 C 9.303120 7.567965 7.258057 1.376907 6.866135 25 C 10.630412 8.981438 8.587111 2.459074 5.390405 26 C 11.808291 10.040076 9.744798 3.736846 4.831878 27 C 13.042196 11.342398 10.981893 4.876309 3.509263 28 C 13.216862 11.692515 11.194055 5.074426 2.595252 29 C 12.184001 10.806034 10.209692 4.228682 3.510613 30 C 10.857542 9.432653 8.869865 2.845153 4.833406 31 C 14.575520 13.098805 12.564725 6.476458 1.159755 32 H 2.150321 2.100300 3.131170 8.566757 16.166484 33 H 2.149884 3.228152 2.129233 7.344515 14.527663 34 H 5.853198 4.203187 4.460212 4.106150 11.182343 35 H 7.479703 6.953267 6.611699 5.421468 10.748680 36 H 6.033219 4.881988 4.038737 2.569386 9.724388 37 H 10.054824 8.033807 8.076882 3.349518 7.731840 38 H 11.850959 9.952670 9.787210 4.090806 5.633324 39 H 13.952028 12.179345 11.880541 5.838950 3.490690 40 H 12.500495 11.281379 10.589227 4.861729 3.493137 41 H 10.081118 8.808349 8.150745 2.477884 5.650070 42 H 3.933008 3.307389 2.068199 4.962138 12.158558 43 H 4.154895 2.792872 2.084976 5.128220 12.475199 11 12 13 14 15 11 C 0.000000 12 C 2.091916 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057806 3.615141 1.517752 0.000000 15 C 4.665125 4.126083 2.690407 1.569574 0.000000 16 C 5.054355 5.045623 3.894917 2.590704 1.480374 17 C 5.792071 5.752530 4.993733 3.828187 2.452385 18 C 6.371397 5.898934 5.311703 4.372462 2.813405 19 C 5.845673 4.983866 4.515363 3.891362 2.431945 20 C 4.893571 3.915312 3.184488 2.685754 1.470508 21 C 5.480915 4.795793 2.598837 1.469956 1.583600 22 C 6.613144 6.179072 3.885572 2.621547 2.680583 23 C 8.507391 8.409096 6.088378 4.795004 4.887525 24 C 8.799013 8.383119 6.045439 4.836617 4.720232 25 C 10.198409 9.654527 7.327714 6.190906 5.948863 26 C 11.285727 10.871163 8.492759 7.334803 7.188447 27 C 12.577085 12.064236 9.701464 8.585639 8.356040 28 C 12.885315 12.174729 9.894704 8.853115 8.478010 29 C 11.953535 11.108885 8.921418 7.939132 7.463965 30 C 10.589497 9.805589 7.594227 6.569979 6.133678 31 C 14.281635 13.511544 11.255709 10.248154 9.833343 32 H 1.080193 3.135938 4.463113 4.874486 5.434488 33 H 3.149947 1.079563 2.877022 4.063628 4.431883 34 H 5.117946 5.456190 4.160519 2.759679 2.220106 35 H 7.433690 6.950232 6.347365 5.370228 3.804044 36 H 5.954836 4.895090 2.757274 2.179013 2.211792 37 H 9.280665 9.332883 7.031751 5.736358 5.864530 38 H 11.217911 10.982644 8.579398 7.389058 7.384387 39 H 13.429652 12.999796 10.607462 9.477843 9.305278 40 H 12.378387 11.390173 9.314914 8.419292 7.845109 41 H 9.912736 9.000481 6.897955 5.947642 5.404888 42 H 4.145197 2.666201 1.086451 2.176198 2.903670 43 H 3.903791 3.175362 1.093047 2.120814 3.559832 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770732 2.379686 1.349505 0.000000 20 C 2.440750 2.731049 2.351353 1.335195 0.000000 21 C 2.639736 3.731198 4.051664 3.634792 2.644963 22 C 3.101236 4.133156 4.636582 4.574335 3.861512 23 C 4.748676 5.587709 6.304087 6.610827 6.126781 24 C 4.820599 5.534772 5.942008 6.128599 5.730794 25 C 6.057943 6.586135 6.798586 7.010516 6.774637 26 C 7.172771 7.701339 8.023769 8.331777 8.101821 27 C 8.361935 8.778676 8.965368 9.276321 9.148148 28 C 8.594888 8.893689 8.852260 9.085049 9.063457 29 C 7.698776 7.957184 7.766851 7.897430 7.906124 30 C 6.390242 6.753528 6.663895 6.770621 6.674823 31 C 9.951864 10.174459 10.047361 10.284412 10.336616 32 H 5.584088 6.248972 6.956199 6.584544 5.737157 33 H 5.523369 6.140150 6.039601 4.948769 3.931286 34 H 1.082030 2.111659 3.398285 3.852576 3.429413 35 H 3.306665 2.186947 1.088400 2.159650 3.326932 36 H 3.479172 4.384173 4.366731 3.691843 2.712017 37 H 5.576874 6.360712 7.164718 7.577297 7.136770 38 H 7.271067 7.890280 8.394292 8.754673 8.444487 39 H 9.246318 9.672977 9.930939 10.292228 10.156022 40 H 8.159545 8.315185 7.938162 7.993722 8.096918 41 H 5.799144 6.123716 5.879506 5.861398 5.785036 42 H 4.303934 5.246192 5.267677 4.263361 2.959867 43 H 4.681605 5.881410 6.294675 5.548312 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477126 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863529 3.588525 2.540011 1.475884 0.000000 26 C 6.093394 4.721547 3.030112 2.508630 1.400381 27 C 7.278537 5.973939 4.411368 3.779825 2.421907 28 C 7.449888 6.309357 5.210814 4.270903 2.795154 29 C 6.489522 5.520479 4.950539 3.764978 2.421746 30 C 5.130021 4.135595 3.768222 2.485830 1.399849 31 C 8.828073 7.727499 6.622265 5.706385 4.230650 32 H 6.306804 7.326953 9.050532 9.462739 10.891043 33 H 5.012068 6.463527 8.798371 8.610858 9.787096 34 H 2.964116 3.082735 4.318841 4.694241 6.024113 35 H 4.879173 5.269218 6.686423 6.235538 6.900058 36 H 1.085153 2.128073 4.478495 3.909080 4.945376 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288633 4.841094 2.739096 2.738034 2.162194 39 H 8.220131 6.866029 5.073354 4.653928 3.404737 40 H 6.950220 6.156216 5.889921 4.632596 3.404626 41 H 4.479542 3.740986 4.033406 2.677373 2.146821 42 H 2.758501 4.154251 6.488572 6.216929 7.366928 43 H 3.075839 4.110069 6.089243 6.142221 7.427002 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454822 3.721374 32 H 11.920412 13.238162 13.615099 12.733365 11.359469 33 H 11.057740 12.182155 12.177364 11.042205 9.794338 34 H 6.994769 8.256954 8.663572 7.911286 6.584035 35 H 8.078748 8.898774 8.693064 7.617457 6.647333 36 H 6.249345 7.317697 7.317624 6.245727 4.958567 37 H 2.924278 4.254501 5.284137 5.303610 4.303885 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156611 3.406543 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871012 3.393065 2.145382 1.083350 42 H 8.609836 9.729641 9.773455 8.703641 7.437254 43 H 8.496275 9.720371 9.999827 9.115117 7.800428 31 32 33 34 35 31 C 0.000000 32 H 15.024434 0.000000 33 H 13.466168 4.165298 0.000000 34 H 10.051928 5.513882 6.078174 0.000000 35 H 9.798363 7.985886 7.036777 4.190487 0.000000 36 H 8.635303 6.878210 4.878371 3.973545 5.126607 37 H 6.624222 9.745086 9.776397 5.020604 7.487352 38 H 4.583604 11.783133 11.263371 6.933100 8.520457 39 H 2.674757 14.053475 13.154435 9.060941 9.851834 40 H 2.675944 13.200028 11.229122 8.494933 7.711948 41 H 4.597454 10.727471 8.922351 6.146772 5.894364 42 H 11.080969 5.194393 2.573178 4.780664 6.249041 43 H 11.362362 4.810601 3.530631 4.759374 7.313347 36 37 38 39 40 36 H 0.000000 37 H 5.551041 0.000000 38 H 6.588342 2.281594 0.000000 39 H 8.308004 4.708999 2.455022 0.000000 40 H 6.575954 6.321253 4.955649 4.301348 0.000000 41 H 4.178279 4.774433 4.294951 4.954973 2.477011 42 H 2.494203 7.495645 8.824404 10.685722 8.980935 43 H 3.216648 6.968730 8.502601 10.572978 9.570438 41 42 43 41 H 0.000000 42 H 6.641647 0.000000 43 H 7.199683 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248751 0.0642520 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8918956239 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8577785208 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-97198.chk" B after Tr= 0.000000 -0.000008 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000012 -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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1661. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1198 249. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1661. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3127 512. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001434 -0.000000388 0.000000108 2 9 -0.000000111 -0.000002237 -0.000000078 3 9 -0.000001085 0.000001089 -0.000000075 4 8 0.000001510 0.000000673 -0.000000052 5 1 0.000001477 0.000000589 0.000000239 6 7 0.000000384 0.000001947 0.000000051 7 7 0.000001171 0.000001167 0.000000170 8 7 0.000000524 0.000001740 0.000000138 9 7 -0.000000017 0.000000079 -0.000000003 10 7 -0.000001497 -0.000001322 -0.000000075 11 6 0.000000997 0.000001417 0.000000295 12 6 -0.000000166 0.000001930 -0.000000182 13 6 0.000000406 0.000001808 0.000000066 14 6 0.000000348 0.000000305 0.000000176 15 6 -0.000000030 0.000000429 0.000000118 16 6 0.000000071 -0.000000761 -0.000000035 17 6 -0.000000560 -0.000001665 -0.000000177 18 6 -0.000001392 -0.000001055 -0.000000150 19 6 -0.000001646 -0.000000372 -0.000000116 20 6 -0.000001495 -0.000000043 0.000000025 21 6 0.000000069 0.000000736 -0.000000384 22 6 0.000000466 0.000000103 0.000000194 23 6 0.000001382 -0.000000699 -0.000000014 24 6 0.000000488 -0.000000461 0.000000056 25 6 0.000000099 -0.000000643 -0.000000069 26 6 0.000000598 -0.000001028 -0.000000052 27 6 0.000000159 -0.000001192 0.000000065 28 6 -0.000000735 -0.000000985 -0.000000081 29 6 -0.000001233 -0.000000619 -0.000000121 30 6 -0.000000814 -0.000000556 -0.000000064 31 6 -0.000001095 -0.000001376 -0.000000266 32 1 0.000001484 0.000001077 0.000000210 33 1 -0.000000692 0.000002287 0.000000138 34 1 0.000000790 -0.000000930 0.000000021 35 1 -0.000001843 -0.000001907 -0.000000226 36 1 -0.000000495 0.000000975 0.000000115 37 1 0.000001854 -0.000000975 0.000000048 38 1 0.000001287 -0.000000992 0.000000064 39 1 0.000000605 -0.000001386 -0.000000061 40 1 -0.000001949 -0.000000667 -0.000000173 41 1 -0.000001245 -0.000000292 -0.000000086 42 1 -0.000000328 0.000001989 0.000000080 43 1 0.000000825 0.000002214 0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002287 RMS 0.000000924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000056 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 28 DE= -9.09D-12 DEPred=-3.20D-11 R= 2.84D-01 Trust test= 2.84D-01 RLast= 7.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00189 0.00233 0.00438 0.01000 0.01102 Eigenvalues --- 0.01242 0.01452 0.01542 0.01677 0.01799 Eigenvalues --- 0.01858 0.01883 0.01898 0.02025 0.02100 Eigenvalues --- 0.02103 0.02152 0.02158 0.02187 0.02198 Eigenvalues --- 0.02210 0.02215 0.02219 0.02231 0.02370 Eigenvalues --- 0.02417 0.02480 0.02520 0.02528 0.02594 Eigenvalues --- 0.02795 0.03361 0.04452 0.05119 0.05528 Eigenvalues --- 0.05602 0.05833 0.06451 0.06773 0.06866 Eigenvalues --- 0.07945 0.08459 0.09266 0.10149 0.12151 Eigenvalues --- 0.13015 0.15263 0.15822 0.15870 0.15960 Eigenvalues --- 0.16000 0.16003 0.16006 0.16081 0.16108 Eigenvalues --- 0.16607 0.17610 0.18694 0.20446 0.20684 Eigenvalues --- 0.21995 0.22584 0.22864 0.22918 0.23775 Eigenvalues --- 0.23903 0.24111 0.24569 0.24633 0.24975 Eigenvalues --- 0.24998 0.25167 0.25485 0.25925 0.28346 Eigenvalues --- 0.29074 0.29888 0.30331 0.30964 0.32396 Eigenvalues --- 0.33258 0.33887 0.34471 0.34769 0.34999 Eigenvalues --- 0.35102 0.35219 0.35234 0.35344 0.35406 Eigenvalues --- 0.35429 0.35449 0.35577 0.35750 0.35874 Eigenvalues --- 0.35987 0.36042 0.37551 0.40506 0.41970 Eigenvalues --- 0.42521 0.43213 0.43926 0.45834 0.46409 Eigenvalues --- 0.46618 0.47756 0.48109 0.48864 0.50048 Eigenvalues --- 0.50259 0.51155 0.51480 0.52344 0.53578 Eigenvalues --- 0.54640 0.56266 0.56774 0.57868 0.60582 Eigenvalues --- 0.64318 0.69808 1.28727 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-3.42692705D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89435667D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002924 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24035 -0.00000 0.00000 -0.00000 -0.00000 3.24035 R3 2.53644 -0.00000 0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 -0.00000 0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 0.00000 0.00000 0.00000 0.00000 2.55982 R8 2.49879 -0.00000 0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 -0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 -0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 0.00000 0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R15 2.19162 0.00000 0.00000 0.00000 0.00000 2.19162 R16 2.04127 -0.00000 0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 0.00000 0.00000 0.00000 0.00000 2.86814 R19 2.05309 -0.00000 0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R21 2.96606 0.00000 0.00000 0.00000 0.00000 2.96607 R22 2.77781 0.00000 0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 -0.00000 0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 -0.00000 0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 -0.00000 0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 -0.00000 0.00000 0.00000 0.00000 2.54414 R27 2.04474 -0.00000 0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 0.00000 0.00000 -0.00000 -0.00000 2.73954 R29 2.55019 -0.00000 0.00000 0.00000 0.00000 2.55020 R30 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 0.00000 0.00000 0.00000 0.00000 2.52315 R32 2.79136 0.00000 0.00000 0.00000 0.00000 2.79137 R33 2.05064 -0.00000 0.00000 0.00000 0.00000 2.05064 R34 2.58389 0.00000 0.00000 -0.00000 -0.00000 2.58389 R35 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R36 2.78902 0.00000 0.00000 -0.00000 -0.00000 2.78902 R37 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R38 2.64533 0.00000 0.00000 0.00000 0.00000 2.64533 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R42 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R44 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.55370 -0.00000 0.00000 -0.00000 -0.00000 1.55370 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86580 A3 1.79392 -0.00000 0.00000 -0.00000 -0.00000 1.79392 A4 1.79324 -0.00000 0.00000 -0.00000 -0.00000 1.79324 A5 1.90961 0.00000 0.00000 -0.00000 -0.00000 1.90961 A6 2.09550 -0.00000 0.00000 -0.00000 -0.00000 2.09550 A7 2.27783 0.00000 0.00000 0.00000 0.00000 2.27783 A8 1.94999 -0.00000 0.00000 -0.00000 -0.00000 1.94999 A9 2.00108 0.00000 0.00000 0.00000 0.00000 2.00108 A10 2.15832 -0.00000 0.00000 0.00000 0.00000 2.15832 A11 2.12379 -0.00000 0.00000 -0.00000 -0.00000 2.12379 A12 1.92690 0.00000 0.00000 0.00000 0.00000 1.92690 A13 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A14 2.14415 -0.00000 0.00000 -0.00000 -0.00000 2.14415 A15 1.92601 -0.00000 0.00000 -0.00000 -0.00000 1.92601 A16 1.88853 0.00000 0.00000 0.00000 0.00000 1.88853 A17 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A18 1.96016 0.00000 0.00000 -0.00000 -0.00000 1.96016 A19 1.87680 0.00000 0.00000 -0.00000 -0.00000 1.87680 A20 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A21 1.97487 0.00000 0.00000 0.00000 0.00000 1.97487 A22 2.00859 0.00000 0.00000 0.00000 0.00000 2.00860 A23 2.00633 0.00000 0.00000 0.00000 0.00000 2.00633 A24 2.11609 -0.00000 0.00000 -0.00000 -0.00000 2.11608 A25 2.10962 -0.00000 0.00000 -0.00000 -0.00000 2.10962 A26 2.02926 -0.00000 0.00000 -0.00000 -0.00000 2.02926 A27 2.16578 0.00000 0.00000 0.00000 0.00000 2.16578 A28 1.94794 -0.00000 0.00000 0.00000 0.00000 1.94794 A29 2.07592 0.00000 0.00000 -0.00000 -0.00000 2.07592 A30 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A31 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A32 2.08174 -0.00000 0.00000 -0.00000 -0.00000 2.08174 A33 2.10196 -0.00000 0.00000 -0.00000 -0.00000 2.10196 A34 2.10946 0.00000 0.00000 -0.00000 -0.00000 2.10946 A35 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A36 2.08154 -0.00000 0.00000 0.00000 0.00000 2.08154 A37 2.03166 -0.00000 0.00000 0.00000 0.00000 2.03166 A38 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 A39 2.17064 0.00000 0.00000 -0.00000 -0.00000 2.17064 A40 2.13431 -0.00000 0.00000 -0.00000 -0.00000 2.13431 A41 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 A42 2.11820 -0.00000 0.00000 -0.00000 -0.00000 2.11820 A43 2.09610 0.00000 0.00000 0.00000 0.00000 2.09611 A44 2.19267 0.00000 0.00000 -0.00000 -0.00000 2.19267 A45 2.02851 0.00000 0.00000 0.00000 0.00000 2.02851 A46 2.13351 0.00000 0.00000 -0.00000 -0.00000 2.13351 A47 1.92954 -0.00000 0.00000 0.00000 0.00000 1.92954 A48 1.94413 -0.00000 0.00000 0.00000 0.00000 1.94413 A49 1.99225 0.00000 0.00000 0.00000 0.00000 1.99225 A50 2.19586 0.00000 0.00000 -0.00000 -0.00000 2.19586 A51 2.09498 -0.00000 0.00000 0.00000 0.00000 2.09498 A52 1.93209 0.00000 0.00000 0.00000 0.00000 1.93209 A53 2.10284 -0.00000 0.00000 0.00000 0.00000 2.10284 A54 2.24820 -0.00000 0.00000 -0.00000 -0.00000 2.24820 A55 1.99670 -0.00000 0.00000 0.00000 0.00000 1.99670 A56 2.07765 -0.00000 0.00000 0.00000 0.00000 2.07765 A57 2.20879 0.00000 0.00000 -0.00000 -0.00000 2.20879 A58 2.11891 0.00000 0.00000 0.00000 0.00000 2.11891 A59 2.08757 -0.00000 0.00000 -0.00000 -0.00000 2.08757 A60 2.07671 -0.00000 0.00000 0.00000 0.00000 2.07671 A61 2.10775 -0.00000 0.00000 -0.00000 -0.00000 2.10775 A62 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A63 2.07351 -0.00000 0.00000 0.00000 0.00000 2.07351 A64 2.08904 -0.00000 0.00000 -0.00000 -0.00000 2.08904 A65 2.09974 -0.00000 0.00000 0.00000 0.00000 2.09974 A66 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A67 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A68 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A69 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A70 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A71 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A72 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A73 2.10749 0.00000 0.00000 0.00000 0.00000 2.10749 A74 2.07889 -0.00000 0.00000 -0.00000 -0.00000 2.07889 A75 2.09681 -0.00000 0.00000 -0.00000 -0.00000 2.09681 A76 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 A77 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D2 3.13443 0.00000 0.00000 -0.00000 -0.00000 3.13443 D3 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D4 3.12197 -0.00000 0.00000 -0.00000 -0.00000 3.12197 D5 -0.84939 0.00000 0.00000 0.00001 0.00001 -0.84938 D6 1.68806 -0.00000 0.00000 0.00000 0.00000 1.68807 D7 2.91112 -0.00000 0.00000 0.00000 0.00000 2.91112 D8 -0.00816 -0.00000 0.00000 -0.00000 -0.00000 -0.00816 D9 3.13412 -0.00000 0.00000 -0.00000 -0.00000 3.13412 D10 0.00732 0.00000 0.00000 0.00000 0.00000 0.00732 D11 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13052 D12 -0.00058 -0.00000 0.00000 0.00000 0.00000 -0.00058 D13 3.11970 -0.00000 0.00000 -0.00000 -0.00000 3.11970 D14 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.13673 0.00000 0.00000 -0.00000 -0.00000 -3.13673 D16 -0.00450 0.00000 0.00000 -0.00000 -0.00000 -0.00450 D17 3.13351 0.00000 0.00000 0.00000 0.00000 3.13351 D18 -3.12184 0.00000 0.00000 0.00000 0.00000 -3.12184 D19 0.01617 0.00000 0.00000 0.00000 0.00000 0.01617 D20 -0.84257 -0.00000 0.00000 -0.00000 -0.00000 -0.84258 D21 -2.99358 0.00000 0.00000 -0.00000 -0.00000 -2.99359 D22 1.21626 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0.00000 0.00000 0.00000 -2.58470 D41 2.44943 -0.00000 0.00000 0.00000 0.00000 2.44943 D42 -0.10032 -0.00000 0.00000 0.00000 0.00000 -0.10031 D43 0.07800 0.00000 0.00000 -0.00000 -0.00000 0.07800 D44 2.67106 -0.00000 0.00000 -0.00000 -0.00000 2.67106 D45 -2.39295 -0.00000 0.00000 -0.00001 -0.00001 -2.39296 D46 0.20011 -0.00000 0.00000 -0.00000 -0.00000 0.20010 D47 -2.89970 0.00000 0.00000 0.00001 0.00001 -2.89969 D48 0.25882 0.00000 0.00000 0.00001 0.00001 0.25883 D49 -0.27818 0.00000 0.00000 0.00001 0.00001 -0.27818 D50 2.88034 0.00000 0.00000 0.00001 0.00001 2.88034 D51 2.27671 0.00000 0.00000 0.00001 0.00001 2.27672 D52 -0.84795 0.00000 0.00000 0.00001 0.00001 -0.84794 D53 0.06504 -0.00000 0.00000 -0.00001 -0.00001 0.06502 D54 3.09162 -0.00000 0.00000 -0.00001 -0.00001 3.09161 D55 -2.50838 -0.00000 0.00000 -0.00001 -0.00001 -2.50839 D56 0.51820 0.00000 0.00000 -0.00001 -0.00001 0.51820 D57 1.22661 -0.00000 0.00000 -0.00001 -0.00001 1.22660 D58 -2.02999 0.00000 0.00000 -0.00001 -0.00001 -2.03000 D59 -0.22248 -0.00000 0.00000 -0.00000 -0.00000 -0.22249 D60 -2.56453 0.00000 0.00000 -0.00000 -0.00000 -2.56453 D61 2.28300 -0.00000 0.00000 -0.00000 -0.00000 2.28300 D62 -0.05905 0.00000 0.00000 0.00000 0.00000 -0.05905 D63 3.13257 0.00000 0.00000 -0.00000 -0.00000 3.13257 D64 -0.20337 -0.00000 0.00000 -0.00000 -0.00000 -0.20337 D65 -0.02615 0.00000 0.00000 -0.00000 -0.00000 -0.02615 D66 2.92110 0.00000 0.00000 -0.00000 -0.00000 2.92110 D67 -2.83580 -0.00000 0.00000 -0.00000 -0.00000 -2.83580 D68 0.48865 -0.00000 0.00000 -0.00000 -0.00000 0.48865 D69 0.49639 -0.00000 0.00000 -0.00000 -0.00000 0.49639 D70 -2.46235 -0.00000 0.00000 -0.00000 -0.00000 -2.46235 D71 -0.26150 0.00000 0.00000 0.00000 0.00000 -0.26150 D72 2.68490 -0.00000 0.00000 0.00000 0.00000 2.68491 D73 2.76702 0.00000 0.00000 0.00001 0.00001 2.76703 D74 -0.25585 -0.00000 0.00000 0.00000 0.00000 -0.25585 D75 -0.07127 -0.00000 0.00000 0.00003 0.00003 -0.07124 D76 3.05463 0.00000 0.00000 0.00003 0.00003 3.05465 D77 1.26040 0.00000 0.00000 0.00003 0.00003 1.26043 D78 -1.89689 0.00000 0.00000 0.00003 0.00003 -1.89686 D79 -2.68653 0.00000 0.00000 0.00002 0.00002 -2.68650 D80 0.43937 0.00000 0.00000 0.00002 0.00002 0.43939 D81 0.00837 -0.00000 0.00000 -0.00000 -0.00000 0.00837 D82 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D83 -3.12118 0.00000 0.00000 0.00000 0.00000 -3.12117 D84 0.01011 -0.00000 0.00000 0.00000 0.00000 0.01011 D85 -2.95282 0.00000 0.00000 0.00001 0.00001 -2.95280 D86 0.18930 0.00000 0.00000 0.00001 0.00001 0.18931 D87 0.19951 0.00000 0.00000 0.00001 0.00001 0.19953 D88 -2.94156 0.00000 0.00000 0.00002 0.00002 -2.94154 D89 -3.13219 0.00000 0.00000 0.00000 0.00000 -3.13219 D90 0.02199 0.00000 0.00000 0.00000 0.00000 0.02199 D91 0.00888 -0.00000 0.00000 0.00000 0.00000 0.00888 D92 -3.12012 -0.00000 0.00000 0.00000 0.00000 -3.12012 D93 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D94 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D95 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D96 3.13567 0.00000 0.00000 0.00000 0.00000 3.13567 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D99 3.12443 0.00000 0.00000 0.00000 0.00000 3.12443 D100 -0.01088 0.00000 0.00000 -0.00000 -0.00000 -0.01088 D101 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13395 0.00000 0.00000 -0.00000 -0.00000 3.13395 D104 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D105 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00186 -0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00091 0.00000 0.00000 0.00000 0.00000 0.00092 D110 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 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 0.000029 0.000004 NO Predicted change in Energy=-1.040676D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695311 5.257308 7.294696 2 9 0 -1.100812 8.022707 3.891054 3 9 0 3.912806 9.708382 3.997491 4 8 0 3.114895 5.640131 4.848021 5 1 0 3.295262 5.419603 3.912541 6 7 0 5.250466 7.453933 0.932537 7 7 0 4.383835 6.031048 2.448315 8 7 0 4.972025 7.081492 3.069406 9 7 0 2.056597 7.510307 8.469261 10 7 0 -0.504640 9.396282 15.391864 11 6 0 4.574681 6.304195 1.169911 12 6 0 5.477642 7.916547 2.150263 13 6 0 4.954542 7.172619 4.519297 14 6 0 3.552136 6.930089 5.046563 15 6 0 2.440566 8.033173 4.940795 16 6 0 1.079878 7.561392 4.598071 17 6 0 0.133649 8.438845 4.214327 18 6 0 0.374092 9.858640 4.381685 19 6 0 1.662527 10.257989 4.341448 20 6 0 2.679095 9.399454 4.452154 21 6 0 3.098868 7.552764 6.298600 22 6 0 2.318465 6.883470 7.359222 23 6 0 1.041597 5.476934 8.864624 24 6 0 1.332580 6.725908 9.338969 25 6 0 0.939176 7.282746 10.647938 26 6 0 0.403098 6.470679 11.655032 27 6 0 0.027929 7.009339 12.875158 28 6 0 0.191199 8.379807 13.107587 29 6 0 0.732378 9.200525 12.112250 30 6 0 1.102037 8.651025 10.894643 31 6 0 -0.193634 8.942250 14.370999 32 1 0 4.213547 5.649984 0.389905 33 1 0 5.989104 8.831494 2.408592 34 1 0 0.850600 6.506714 4.674711 35 1 0 -0.454795 10.488614 4.699007 36 1 0 3.738319 8.328382 6.707348 37 1 0 0.478309 4.686877 9.339042 38 1 0 0.285265 5.404482 11.496234 39 1 0 -0.384956 6.373615 13.650002 40 1 0 0.859431 10.261568 12.294673 41 1 0 1.521721 9.280156 10.118946 42 1 0 5.338652 8.148586 4.802710 43 1 0 5.601554 6.395941 4.935106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201011 0.000000 3 F 5.966649 5.290482 0.000000 4 O 2.854468 4.936055 4.232108 0.000000 5 H 3.745017 5.109019 4.333844 0.977900 0.000000 6 N 7.611921 7.029585 4.033090 4.814723 4.103870 7 N 5.595913 6.010786 4.018035 2.742556 1.924270 8 N 5.649564 6.200027 2.980577 2.947868 2.506848 9 N 2.566347 5.584959 5.317310 4.210811 5.164207 10 N 9.356015 11.597877 12.224687 11.763601 12.729025 11 C 6.848337 6.524502 4.474570 4.012537 3.153004 12 C 6.916846 6.805709 3.011916 4.247651 3.755414 13 C 4.689759 6.146922 2.790625 2.416791 2.488861 14 C 3.361561 4.917209 2.991580 1.376442 1.906190 15 C 3.715061 3.693700 2.421496 2.487967 2.935738 16 C 3.599909 2.338396 3.604961 2.809807 3.156761 17 C 4.695704 1.342226 3.992590 4.137898 4.382088 18 C 5.603883 2.405558 3.562679 5.052256 5.334640 19 C 5.807715 3.582650 2.341822 4.867299 5.124428 20 C 5.119106 4.061769 1.350629 3.805147 4.063257 21 C 2.869024 4.863583 3.256422 2.400542 3.206591 22 C 1.742667 5.001750 4.671541 2.913130 3.869968 23 C 1.714717 5.983918 7.059602 4.523085 5.441086 24 C 2.543111 6.105969 6.639586 4.952189 5.916475 25 C 3.989784 7.096800 7.678192 6.408664 7.374823 26 C 4.706869 8.059149 9.024339 7.374215 8.331598 27 C 6.082051 9.111262 10.059328 8.708560 9.671155 28 C 6.767722 9.313500 9.930223 9.180101 10.146274 29 C 6.299606 8.505052 8.730542 8.433375 9.386105 30 C 4.982862 7.368690 7.522575 7.048314 8.000130 31 C 8.198841 10.559251 11.183000 10.608368 11.574143 32 H 7.360152 6.791927 5.438356 4.591506 3.647641 33 H 7.421958 7.288260 2.757634 4.939301 4.599962 34 H 3.023057 2.592366 4.481787 2.430645 2.781921 35 H 6.223111 2.674102 4.491863 6.022680 6.354237 36 H 3.735017 5.607329 3.046010 3.327530 4.058109 37 H 2.446598 6.580422 8.095892 5.294294 6.157843 38 H 4.434278 8.161806 9.376234 7.229182 8.159210 39 H 6.779644 9.923156 11.079820 9.500622 10.453339 40 H 7.123278 8.914924 8.858462 9.049720 9.981885 41 H 4.918316 6.873536 6.585809 6.600806 7.521222 42 H 5.276686 6.504895 2.261499 3.352536 3.523520 43 H 4.703497 6.975537 3.834483 2.600443 2.705154 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354679 0.000000 9 N 8.185731 6.622389 6.151588 0.000000 10 N 15.683306 14.239292 13.681925 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815112 15.415072 12 C 1.322301 2.200081 1.340816 7.197105 14.605386 13 C 3.609925 2.432665 1.452857 4.910635 12.367702 14 C 4.481512 2.872437 2.438885 3.779967 11.382652 15 C 4.929218 3.741291 3.288781 3.587603 10.943360 16 C 5.553511 4.228420 4.209029 3.992832 11.062706 17 C 6.158085 5.194263 5.153943 4.760712 11.236611 18 C 6.438809 5.870811 5.529522 5.005375 11.054862 19 C 5.688296 5.371824 4.760357 4.974323 11.293840 20 C 4.773333 4.274069 3.541535 4.482581 11.393569 21 C 5.782194 4.334911 3.762779 2.408299 9.953456 22 C 7.086914 5.395312 5.048081 1.301417 8.877357 23 C 9.194624 7.255799 7.183831 2.306760 7.768976 24 C 9.303115 7.567966 7.258059 1.376907 6.866135 25 C 10.630407 8.981439 8.587114 2.459074 5.390405 26 C 11.808288 10.040078 9.744801 3.736846 4.831879 27 C 13.042192 11.342400 10.981897 4.876309 3.509264 28 C 13.216855 11.692517 11.194061 5.074426 2.595252 29 C 12.183993 10.806034 10.209698 4.228683 3.510612 30 C 10.857535 9.432653 8.869869 2.845154 4.833405 31 C 14.575513 13.098806 12.564731 6.476458 1.159756 32 H 2.150321 2.100299 3.131170 8.566751 16.166471 33 H 2.149884 3.228152 2.129233 7.344512 14.527664 34 H 5.853196 4.203194 4.460215 4.106123 11.182292 35 H 7.479678 6.953262 6.611691 5.421459 10.748621 36 H 6.033216 4.881988 4.038736 2.569392 9.724398 37 H 10.054821 8.033807 8.076881 3.349518 7.731839 38 H 11.850957 9.952674 9.787212 4.090805 5.633324 39 H 13.952025 12.179348 11.880545 5.838949 3.490690 40 H 12.500486 11.281378 10.589233 4.861730 3.493136 41 H 10.081108 8.808347 8.150751 2.477886 5.650069 42 H 3.933009 3.307389 2.068199 4.962145 12.158576 43 H 4.154897 2.792869 2.084976 5.128234 12.475233 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537594 0.000000 14 C 4.057804 3.615138 1.517753 0.000000 15 C 4.665124 4.126076 2.690407 1.569576 0.000000 16 C 5.054352 5.045614 3.894916 2.590704 1.480374 17 C 5.792060 5.752514 4.993730 3.828187 2.452385 18 C 6.371383 5.898915 5.311701 4.372464 2.813405 19 C 5.845663 4.983848 4.515362 3.891365 2.431947 20 C 4.893567 3.915301 3.184487 2.685756 1.470507 21 C 5.480912 4.795789 2.598837 1.469956 1.583600 22 C 6.613142 6.179070 3.885574 2.621547 2.680581 23 C 8.507388 8.409093 6.088379 4.795003 4.887525 24 C 8.799010 8.383117 6.045444 4.836617 4.720223 25 C 10.198405 9.654525 7.327724 6.190907 5.948848 26 C 11.285724 10.871161 8.492766 7.334804 7.188437 27 C 12.577082 12.064235 9.701474 8.585640 8.356026 28 C 12.885309 12.174729 9.894719 8.853117 8.477989 29 C 11.953527 11.108884 8.921435 7.939134 7.463939 30 C 10.589490 9.805588 7.594243 6.569981 6.133654 31 C 14.281628 13.511544 11.255725 10.248156 9.833320 32 H 1.080193 3.135937 4.463112 4.874484 5.434487 33 H 3.149947 1.079563 2.877023 4.063625 4.431872 34 H 5.117950 5.456187 4.160519 2.759677 2.220106 35 H 7.433674 6.950211 6.347365 5.370232 3.804046 36 H 5.954834 4.895087 2.757273 2.179012 2.211792 37 H 9.280662 9.332880 7.031751 5.736357 5.864531 38 H 11.217911 10.982642 8.579400 7.389058 7.384384 39 H 13.429650 12.999796 10.607470 9.477843 9.305267 40 H 12.378377 11.390173 9.314935 8.419294 7.845078 41 H 9.912726 9.000480 6.897974 5.947644 5.404858 42 H 4.145197 2.666202 1.086450 2.176198 2.903669 43 H 3.903790 3.175365 1.093047 2.120814 3.559833 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770734 2.379688 1.349505 0.000000 20 C 2.440749 2.731049 2.351352 1.335196 0.000000 21 C 2.639733 3.731201 4.051671 3.634798 2.644964 22 C 3.101231 4.133156 4.636588 4.574340 3.861512 23 C 4.748674 5.587714 6.304098 6.610837 6.126782 24 C 4.820582 5.534758 5.942001 6.128595 5.730786 25 C 6.057915 6.586106 6.798565 7.010501 6.774622 26 C 7.172752 7.701322 8.023758 8.331769 8.101810 27 C 8.361909 8.778648 8.965346 9.276305 9.148132 28 C 8.594848 8.893642 8.852218 9.085018 9.063433 29 C 7.698727 7.957124 7.766796 7.897390 7.906095 30 C 6.390197 6.753475 6.663847 6.770587 6.674797 31 C 9.951820 10.174405 10.047312 10.284376 10.336590 32 H 5.584087 6.248961 6.956185 6.584535 5.737154 33 H 5.523357 6.140131 6.039576 4.948746 3.931270 34 H 1.082030 2.111659 3.398284 3.852578 3.429413 35 H 3.306665 2.186946 1.088400 2.159651 3.326932 36 H 3.479171 4.384177 4.366741 3.691853 2.712020 37 H 5.576875 6.360720 7.164732 7.577309 7.136772 38 H 7.271061 7.890280 8.394298 8.754676 8.444483 39 H 9.246297 9.672957 9.930924 10.292216 10.156009 40 H 8.159487 8.315111 7.938091 7.993670 8.096883 41 H 5.799089 6.123649 5.879444 5.861353 5.785004 42 H 4.303931 5.246189 5.267675 4.263359 2.959865 43 H 4.681604 5.881408 6.294674 5.548313 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540011 1.475884 0.000000 26 C 6.093394 4.721547 3.030113 2.508630 1.400381 27 C 7.278537 5.973939 4.411369 3.779825 2.421906 28 C 7.449889 6.309356 5.210814 4.270903 2.795154 29 C 6.489524 5.520479 4.950538 3.764978 2.421746 30 C 5.130023 4.135595 3.768221 2.485830 1.399849 31 C 8.828074 7.727499 6.622264 5.706385 4.230650 32 H 6.306802 7.326951 9.050529 9.462734 10.891036 33 H 5.012063 6.463523 8.798366 8.610855 9.787094 34 H 2.964110 3.082722 4.318831 4.694215 6.024078 35 H 4.879184 5.269229 6.686441 6.235536 6.900038 36 H 1.085153 2.128074 4.478494 3.909083 4.945382 37 H 4.932031 3.482942 1.080072 2.210753 2.943491 38 H 6.288632 4.841093 2.739098 2.738034 2.162194 39 H 8.220130 6.866029 5.073355 4.653928 3.404737 40 H 6.950223 6.156216 5.889919 4.632596 3.404626 41 H 4.479545 3.740987 4.033404 2.677372 2.146821 42 H 2.758500 4.154251 6.488571 6.216934 7.366937 43 H 3.075840 4.110073 6.089245 6.142233 7.427021 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454822 3.721374 32 H 11.920408 13.238156 13.615089 12.733352 11.359457 33 H 11.057737 12.182153 12.177365 11.042207 9.794338 34 H 6.994743 8.256922 8.663526 7.911232 6.583985 35 H 8.078741 8.898754 8.693020 7.617396 6.647282 36 H 6.249346 7.317701 7.317633 6.245741 4.958581 37 H 2.924280 4.254502 5.284136 5.303608 4.303882 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406543 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871012 3.393065 2.145382 1.083350 42 H 8.609842 9.729650 9.773470 8.703661 7.437271 43 H 8.496289 9.720390 9.999856 9.115151 7.800458 31 32 33 34 35 31 C 0.000000 32 H 15.024422 0.000000 33 H 13.466169 4.165298 0.000000 34 H 10.051879 5.513888 6.078168 0.000000 35 H 9.798310 7.985870 7.036752 4.190486 0.000000 36 H 8.635313 6.878208 4.878366 3.973539 5.126621 37 H 6.624221 9.745083 9.776393 5.020597 7.487373 38 H 4.583604 11.783133 11.263367 6.933088 8.520469 39 H 2.674757 14.053471 13.154433 9.060914 9.851822 40 H 2.675944 13.200011 11.229125 8.494871 7.711866 41 H 4.597454 10.727456 8.922352 6.146714 5.894296 42 H 11.080986 5.194393 2.573179 4.780663 6.249041 43 H 11.362394 4.810599 3.530635 4.759374 7.313349 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588339 2.281600 0.000000 39 H 8.308005 4.709001 2.455022 0.000000 40 H 6.575971 6.321249 4.955649 4.301348 0.000000 41 H 4.178298 4.774429 4.294951 4.954973 2.477011 42 H 2.494201 7.495644 8.824404 10.685728 8.980959 43 H 3.216647 6.968730 8.502607 10.572995 9.570477 41 42 43 41 H 0.000000 42 H 6.641670 0.000000 43 H 7.199718 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248762 0.0642522 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8927480265 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8586309027 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000010 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 200. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2115 371. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 200. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3239 3115. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001517 -0.000000223 0.000000014 2 9 -0.000000254 -0.000002307 -0.000000177 3 9 -0.000001302 0.000001036 -0.000000085 4 8 0.000001378 0.000000564 0.000000242 5 1 0.000001511 0.000000653 0.000000065 6 7 0.000000370 0.000001705 0.000000182 7 7 0.000001000 0.000001293 0.000000103 8 7 0.000000437 0.000001703 0.000000110 9 7 0.000000131 -0.000000091 -0.000000004 10 7 -0.000001354 -0.000001513 -0.000000275 11 6 0.000001117 0.000001338 0.000000099 12 6 -0.000000012 0.000002007 0.000000034 13 6 0.000000242 0.000001741 0.000000177 14 6 0.000000575 0.000000937 0.000000099 15 6 -0.000000360 -0.000000127 0.000000177 16 6 0.000000077 -0.000000764 -0.000000077 17 6 -0.000000313 -0.000001507 -0.000000080 18 6 -0.000001439 -0.000001192 -0.000000172 19 6 -0.000001888 -0.000000502 -0.000000199 20 6 -0.000000883 0.000000291 0.000000060 21 6 -0.000000059 0.000000600 -0.000000062 22 6 0.000000403 0.000000159 -0.000000002 23 6 0.000001241 -0.000000604 0.000000039 24 6 0.000000503 -0.000000410 0.000000055 25 6 0.000000032 -0.000000668 -0.000000013 26 6 0.000000559 -0.000000899 -0.000000095 27 6 0.000000117 -0.000001354 -0.000000166 28 6 -0.000000634 -0.000001116 -0.000000254 29 6 -0.000001051 -0.000000660 -0.000000240 30 6 -0.000000808 -0.000000593 -0.000000111 31 6 -0.000001330 -0.000000960 0.000000362 32 1 0.000001514 0.000001062 0.000000149 33 1 -0.000000662 0.000002319 0.000000066 34 1 0.000000792 -0.000000937 -0.000000020 35 1 -0.000001816 -0.000001829 -0.000000193 36 1 -0.000000477 0.000001027 0.000000020 37 1 0.000001831 -0.000001032 0.000000086 38 1 0.000001216 -0.000001039 0.000000004 39 1 0.000000513 -0.000001393 0.000000010 40 1 -0.000001851 -0.000000611 -0.000000084 41 1 -0.000001155 -0.000000299 -0.000000058 42 1 -0.000000304 0.000002019 0.000000089 43 1 0.000000880 0.000002176 0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002319 RMS 0.000000914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000552 RMS 0.000000130 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 23 29 DE= -6.37D-12 DEPred=-1.04D-11 R= 6.12D-01 Trust test= 6.12D-01 RLast= 8.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00034 0.00207 0.00663 0.00880 0.01106 Eigenvalues --- 0.01262 0.01460 0.01542 0.01676 0.01821 Eigenvalues --- 0.01863 0.01893 0.01985 0.02012 0.02097 Eigenvalues --- 0.02109 0.02146 0.02154 0.02172 0.02188 Eigenvalues --- 0.02209 0.02214 0.02221 0.02278 0.02375 Eigenvalues --- 0.02428 0.02510 0.02528 0.02599 0.02659 Eigenvalues --- 0.02884 0.03463 0.05079 0.05416 0.05699 Eigenvalues --- 0.05850 0.05966 0.06604 0.06782 0.06998 Eigenvalues --- 0.07972 0.08511 0.09219 0.10328 0.12108 Eigenvalues --- 0.13309 0.15148 0.15847 0.15863 0.15958 Eigenvalues --- 0.15991 0.16001 0.16007 0.16025 0.16114 Eigenvalues --- 0.16656 0.17747 0.18679 0.20511 0.20887 Eigenvalues --- 0.22004 0.22644 0.22920 0.22972 0.23810 Eigenvalues --- 0.23902 0.24146 0.24485 0.24664 0.24997 Eigenvalues --- 0.25044 0.25417 0.25929 0.26064 0.28005 Eigenvalues --- 0.29750 0.30091 0.30508 0.31152 0.32395 Eigenvalues --- 0.33226 0.34439 0.34768 0.34829 0.35039 Eigenvalues --- 0.35080 0.35233 0.35307 0.35366 0.35418 Eigenvalues --- 0.35436 0.35498 0.35631 0.35758 0.35858 Eigenvalues --- 0.35968 0.36089 0.37854 0.40876 0.42180 Eigenvalues --- 0.42535 0.43332 0.44268 0.45828 0.46467 Eigenvalues --- 0.46694 0.47991 0.48690 0.48964 0.50249 Eigenvalues --- 0.50745 0.51421 0.51609 0.52718 0.54164 Eigenvalues --- 0.55083 0.56641 0.56896 0.57909 0.60656 Eigenvalues --- 0.64314 0.70760 1.28587 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-3.27754196D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.11833 0.88167 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002410 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 -0.00000 0.00000 -0.00000 3.29316 R2 3.24035 0.00000 0.00000 -0.00000 0.00000 3.24035 R3 2.53644 0.00000 0.00000 -0.00000 0.00000 2.53644 R4 2.55232 0.00000 -0.00000 0.00000 -0.00000 2.55232 R5 1.84796 0.00000 0.00000 -0.00000 0.00000 1.84796 R6 2.60110 -0.00000 0.00000 -0.00000 0.00000 2.60110 R7 2.55982 -0.00000 -0.00000 0.00000 -0.00000 2.55982 R8 2.49879 -0.00000 0.00000 -0.00000 0.00000 2.49879 R9 2.55997 0.00000 -0.00000 0.00000 -0.00000 2.55997 R10 2.49655 0.00000 0.00000 -0.00000 0.00000 2.49655 R11 2.53378 0.00000 -0.00000 0.00000 0.00000 2.53378 R12 2.74550 0.00000 0.00000 -0.00000 0.00000 2.74550 R13 2.45932 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0.00000 2.52315 R32 2.79137 -0.00000 -0.00000 0.00000 -0.00000 2.79137 R33 2.05064 0.00000 -0.00000 0.00000 0.00000 2.05064 R34 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04104 0.00000 0.00000 -0.00000 0.00000 2.04104 R36 2.78902 -0.00000 0.00000 -0.00000 0.00000 2.78902 R37 2.64634 -0.00000 -0.00000 0.00000 0.00000 2.64634 R38 2.64533 -0.00000 -0.00000 0.00000 0.00000 2.64533 R39 2.61822 0.00000 -0.00000 0.00000 -0.00000 2.61822 R40 2.04918 0.00000 0.00000 -0.00000 0.00000 2.04918 R41 2.64485 0.00000 -0.00000 0.00000 0.00000 2.64485 R42 2.04842 0.00000 0.00000 -0.00000 0.00000 2.04842 R43 2.64369 0.00000 -0.00000 0.00000 -0.00000 2.64369 R44 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 R45 2.61927 0.00000 0.00000 -0.00000 0.00000 2.61927 R46 2.04862 0.00000 0.00000 -0.00000 0.00000 2.04862 R47 2.04723 -0.00000 0.00000 -0.00000 0.00000 2.04723 A1 1.55370 -0.00000 0.00000 -0.00000 0.00000 1.55370 A2 1.86580 -0.00000 -0.00000 0.00000 -0.00000 1.86579 A3 1.79392 0.00000 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0.00000 2.11891 A59 2.08757 0.00000 0.00000 -0.00000 -0.00000 2.08757 A60 2.07671 0.00000 -0.00000 0.00000 -0.00000 2.07671 A61 2.10775 0.00000 0.00000 -0.00000 0.00000 2.10775 A62 2.10186 -0.00000 -0.00000 0.00000 0.00000 2.10186 A63 2.07351 -0.00000 -0.00000 -0.00000 -0.00000 2.07351 A64 2.08904 -0.00000 0.00000 -0.00000 0.00000 2.08904 A65 2.09974 0.00000 -0.00000 -0.00000 -0.00000 2.09974 A66 2.09439 -0.00000 -0.00000 0.00000 -0.00000 2.09439 A67 2.09603 -0.00000 -0.00000 0.00000 -0.00000 2.09603 A68 2.09272 0.00000 0.00000 -0.00000 0.00000 2.09272 A69 2.09443 0.00000 0.00000 -0.00000 0.00000 2.09443 A70 2.08932 -0.00000 0.00000 -0.00000 0.00000 2.08932 A71 2.09417 -0.00000 -0.00000 0.00000 -0.00000 2.09417 A72 2.09970 0.00000 -0.00000 0.00000 -0.00000 2.09970 A73 2.10749 0.00000 -0.00000 0.00000 0.00000 2.10749 A74 2.07889 -0.00000 0.00000 -0.00000 0.00000 2.07889 A75 2.09681 -0.00000 0.00000 -0.00000 -0.00000 2.09681 A76 3.14124 -0.00000 -0.00000 0.00000 -0.00000 3.14124 A77 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00773 0.00000 0.00000 -0.00000 0.00000 0.00773 D2 3.13443 0.00000 0.00000 0.00000 0.00000 3.13444 D3 -0.00873 -0.00000 -0.00000 0.00000 -0.00000 -0.00873 D4 3.12197 0.00000 0.00000 -0.00000 0.00000 3.12197 D5 -0.84938 -0.00000 -0.00001 0.00000 -0.00000 -0.84938 D6 1.68807 0.00000 -0.00000 0.00000 -0.00000 1.68806 D7 2.91112 0.00000 -0.00000 0.00000 -0.00000 2.91112 D8 -0.00816 -0.00000 0.00000 -0.00000 0.00000 -0.00816 D9 3.13412 0.00000 0.00000 0.00000 0.00000 3.13412 D10 0.00732 0.00000 -0.00000 0.00000 -0.00000 0.00732 D11 -3.13052 -0.00000 -0.00000 -0.00000 -0.00000 -3.13052 D12 -0.00058 0.00000 -0.00000 0.00000 0.00000 -0.00058 D13 3.11970 0.00000 0.00000 -0.00000 -0.00000 3.11970 D14 0.00553 -0.00000 -0.00000 0.00000 -0.00000 0.00553 D15 -3.13673 -0.00000 0.00000 -0.00000 -0.00000 -3.13673 D16 -0.00450 -0.00000 0.00000 -0.00000 0.00000 -0.00450 D17 3.13351 0.00000 -0.00000 0.00000 0.00000 3.13351 D18 -3.12184 -0.00000 -0.00000 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0.00000 0.00000 -0.90515 D37 2.88213 -0.00000 0.00000 0.00000 0.00000 2.88213 D38 1.57681 -0.00000 -0.00000 0.00000 0.00000 1.57681 D39 -0.03495 0.00000 -0.00000 -0.00000 -0.00000 -0.03496 D40 -2.58470 0.00000 -0.00000 0.00000 -0.00000 -2.58471 D41 2.44943 0.00000 -0.00000 -0.00000 -0.00000 2.44943 D42 -0.10031 0.00000 -0.00000 -0.00000 -0.00000 -0.10032 D43 0.07800 -0.00000 0.00000 0.00000 0.00000 0.07800 D44 2.67106 -0.00000 0.00000 0.00000 0.00000 2.67106 D45 -2.39296 -0.00000 0.00001 -0.00000 0.00000 -2.39295 D46 0.20010 -0.00000 0.00000 -0.00000 0.00000 0.20011 D47 -2.89969 0.00000 -0.00001 0.00001 0.00000 -2.89969 D48 0.25883 -0.00000 -0.00001 0.00001 -0.00000 0.25883 D49 -0.27818 -0.00000 -0.00001 0.00001 -0.00000 -0.27818 D50 2.88034 -0.00000 -0.00001 0.00000 -0.00000 2.88034 D51 2.27672 0.00000 -0.00001 0.00001 -0.00000 2.27672 D52 -0.84794 0.00000 -0.00001 0.00001 -0.00000 -0.84794 D53 0.06502 0.00000 0.00001 -0.00001 0.00000 0.06503 D54 3.09161 -0.00000 0.00001 -0.00001 0.00000 3.09161 D55 -2.50839 0.00000 0.00001 -0.00001 0.00000 -2.50839 D56 0.51820 -0.00000 0.00001 -0.00001 0.00000 0.51820 D57 1.22660 -0.00000 0.00001 -0.00001 -0.00000 1.22660 D58 -2.03000 -0.00000 0.00001 -0.00001 -0.00000 -2.03000 D59 -0.22249 -0.00000 0.00000 -0.00000 -0.00000 -0.22249 D60 -2.56453 -0.00000 0.00000 -0.00000 -0.00000 -2.56454 D61 2.28300 -0.00000 0.00000 -0.00000 -0.00000 2.28300 D62 -0.05905 -0.00000 -0.00000 0.00000 -0.00000 -0.05905 D63 3.13257 -0.00000 0.00000 -0.00000 -0.00000 3.13257 D64 -0.20337 -0.00000 0.00000 -0.00000 -0.00000 -0.20337 D65 -0.02615 -0.00000 0.00000 0.00000 0.00000 -0.02615 D66 2.92110 0.00000 0.00000 -0.00000 0.00000 2.92110 D67 -2.83580 0.00000 0.00000 -0.00000 0.00000 -2.83580 D68 0.48865 0.00000 0.00000 -0.00000 0.00000 0.48865 D69 0.49639 0.00000 0.00000 -0.00000 0.00000 0.49639 D70 -2.46235 0.00000 0.00000 -0.00000 0.00000 -2.46235 D71 -0.26150 0.00000 -0.00000 0.00000 0.00000 -0.26150 D72 2.68491 -0.00000 -0.00000 0.00000 -0.00000 2.68491 D73 2.76703 -0.00000 -0.00001 0.00001 -0.00000 2.76703 D74 -0.25585 0.00000 -0.00000 0.00000 -0.00000 -0.25585 D75 -0.07124 -0.00000 -0.00002 -0.00000 -0.00002 -0.07126 D76 3.05465 -0.00000 -0.00002 0.00000 -0.00002 3.05463 D77 1.26043 -0.00000 -0.00002 0.00000 -0.00002 1.26040 D78 -1.89686 -0.00000 -0.00002 0.00000 -0.00002 -1.89688 D79 -2.68650 -0.00000 -0.00002 0.00000 -0.00002 -2.68652 D80 0.43939 -0.00000 -0.00002 0.00000 -0.00002 0.43937 D81 0.00837 0.00000 0.00000 -0.00000 0.00000 0.00837 D82 3.13965 0.00000 0.00000 -0.00000 0.00000 3.13965 D83 -3.12117 -0.00000 -0.00000 0.00000 -0.00000 -3.12118 D84 0.01011 0.00000 -0.00000 -0.00000 -0.00000 0.01011 D85 -2.95280 -0.00000 -0.00001 -0.00000 -0.00001 -2.95282 D86 0.18931 -0.00000 -0.00001 0.00000 -0.00001 0.18930 D87 0.19953 -0.00000 -0.00001 0.00000 -0.00001 0.19952 D88 -2.94154 -0.00000 -0.00001 0.00000 -0.00001 -2.94155 D89 -3.13219 -0.00000 -0.00000 0.00000 -0.00000 -3.13219 D90 0.02199 -0.00000 -0.00000 0.00000 -0.00000 0.02199 D91 0.00888 0.00000 -0.00000 0.00000 -0.00000 0.00888 D92 -3.12012 -0.00000 -0.00000 -0.00000 -0.00000 -3.12012 D93 3.13415 0.00000 0.00000 -0.00000 0.00000 3.13415 D94 -0.00644 0.00000 0.00000 -0.00000 0.00000 -0.00644 D95 -0.00693 0.00000 0.00000 -0.00000 0.00000 -0.00693 D96 3.13567 -0.00000 -0.00000 0.00000 -0.00000 3.13567 D97 -0.00477 -0.00000 -0.00000 0.00000 -0.00000 -0.00478 D98 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D99 3.12443 -0.00000 -0.00000 0.00000 0.00000 3.12443 D100 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 -0.00000 0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 -0.00000 0.00000 -3.13954 D103 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D104 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D105 0.00330 0.00000 -0.00000 0.00000 -0.00000 0.00330 D106 -3.14002 0.00000 0.00000 -0.00000 0.00000 -3.14002 D107 3.14146 -0.00000 -0.00000 0.00000 -0.00000 3.14146 D108 -0.00186 0.00000 -0.00000 -0.00000 -0.00000 -0.00186 D109 0.00092 -0.00000 -0.00000 0.00000 -0.00000 0.00091 D110 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D111 -3.13895 -0.00000 -0.00000 0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 0.00000 -0.00000 0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.857931D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695279 5.257322 7.294685 2 9 0 -1.100813 8.022681 3.891013 3 9 0 3.912794 9.708388 3.997490 4 8 0 3.114898 5.640134 4.848027 5 1 0 3.295271 5.419603 3.912548 6 7 0 5.250483 7.453934 0.932548 7 7 0 4.383852 6.031048 2.448326 8 7 0 4.972032 7.081498 3.069417 9 7 0 2.056589 7.510311 8.469262 10 7 0 -0.504594 9.396270 15.391888 11 6 0 4.574703 6.304192 1.169922 12 6 0 5.477649 7.916553 2.150275 13 6 0 4.954540 7.172630 4.519308 14 6 0 3.552132 6.930095 5.046566 15 6 0 2.440555 8.033171 4.940786 16 6 0 1.079874 7.561382 4.598050 17 6 0 0.133643 8.438828 4.214296 18 6 0 0.374075 9.858625 4.381653 19 6 0 1.662509 10.257981 4.341427 20 6 0 2.679081 9.399453 4.452144 21 6 0 3.098852 7.552772 6.298597 22 6 0 2.318447 6.883478 7.359219 23 6 0 1.041570 5.476945 8.864616 24 6 0 1.332567 6.725914 9.338968 25 6 0 0.939174 7.282748 10.647942 26 6 0 0.403080 6.470684 11.655028 27 6 0 0.027922 7.009340 12.875159 28 6 0 0.191221 8.379802 13.107601 29 6 0 0.732416 9.200519 12.112271 30 6 0 1.102063 8.651022 10.894659 31 6 0 -0.193599 8.942242 14.371019 32 1 0 4.213579 5.649976 0.389917 33 1 0 5.989104 8.831504 2.408603 34 1 0 0.850602 6.506702 4.674689 35 1 0 -0.454819 10.488594 4.698967 36 1 0 3.738295 8.328397 6.707346 37 1 0 0.478277 4.686891 9.339032 38 1 0 0.285224 5.404490 11.496221 39 1 0 -0.384976 6.373617 13.649998 40 1 0 0.859492 10.261557 12.294704 41 1 0 1.521760 9.280152 10.118968 42 1 0 5.338644 8.148599 4.802720 43 1 0 5.601553 6.395956 4.935123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200993 0.000000 3 F 5.966645 5.290481 0.000000 4 O 2.854470 4.936054 4.232108 0.000000 5 H 3.745018 5.109015 4.333846 0.977900 0.000000 6 N 7.611922 7.029576 4.033093 4.814723 4.103870 7 N 5.595916 6.010781 4.018038 2.742557 1.924271 8 N 5.649567 6.200023 2.980580 2.947868 2.506848 9 N 2.566346 5.584987 5.317310 4.210811 5.164207 10 N 9.356016 11.597947 12.224690 11.763601 12.729026 11 C 6.848338 6.524494 4.474574 4.012538 3.153005 12 C 6.916848 6.805703 3.011918 4.247651 3.755414 13 C 4.689765 6.146921 2.790627 2.416791 2.488861 14 C 3.361564 4.917208 2.991579 1.376442 1.906190 15 C 3.715053 3.693700 2.421496 2.487966 2.935737 16 C 3.599896 2.338396 3.604961 2.809805 3.156757 17 C 4.695688 1.342226 3.992589 4.137897 4.382084 18 C 5.603867 2.405558 3.562679 5.052255 5.334638 19 C 5.807702 3.582650 2.341822 4.867299 5.124427 20 C 5.119097 4.061769 1.350629 3.805147 4.063257 21 C 2.869024 4.863585 3.256420 2.400541 3.206590 22 C 1.742666 5.001757 4.671539 2.913130 3.869968 23 C 1.714717 5.983921 7.059599 4.523086 5.441087 24 C 2.543111 6.105993 6.639586 4.952189 5.916476 25 C 3.989784 7.096840 7.678193 6.408664 7.374824 26 C 4.706869 8.059176 9.024339 7.374214 8.331598 27 C 6.082051 9.111301 10.059329 8.708559 9.671155 28 C 6.767722 9.313560 9.930225 9.180100 10.146275 29 C 6.299606 8.505124 8.730544 8.433375 9.386107 30 C 4.982863 7.368754 7.522577 7.048313 8.000132 31 C 8.198841 10.559317 11.183002 10.608367 11.574144 32 H 7.360152 6.791919 5.438360 4.591508 3.647642 33 H 7.421961 7.288254 2.757635 4.939301 4.599962 34 H 3.023046 2.592366 4.481787 2.430643 2.781915 35 H 6.223092 2.674102 4.491863 6.022679 6.354234 36 H 3.735020 5.607331 3.046005 3.327529 4.058109 37 H 2.446598 6.580421 8.095888 5.294296 6.157844 38 H 4.434277 8.161815 9.376234 7.229182 8.159210 39 H 6.779644 9.923186 11.079820 9.500622 10.453338 40 H 7.123279 8.915010 8.858465 9.049719 9.981887 41 H 4.918317 6.873612 6.585812 6.600806 7.521225 42 H 5.276692 6.504895 2.261500 3.352536 3.523520 43 H 4.703508 6.975536 3.834484 2.600443 2.705154 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354679 0.000000 9 N 8.185731 6.622390 6.151586 0.000000 10 N 15.683306 14.239292 13.681918 7.618350 0.000000 11 C 1.354596 1.321116 2.090492 7.815113 15.415075 12 C 1.322301 2.200081 1.340816 7.197102 14.605380 13 C 3.609925 2.432665 1.452857 4.910630 12.367688 14 C 4.481511 2.872438 2.438884 3.779966 11.382650 15 C 4.929216 3.741290 3.288780 3.587612 10.943376 16 C 5.553506 4.228416 4.209026 3.992851 11.062743 17 C 6.158079 5.194259 5.153940 4.760735 11.236664 18 C 6.438805 5.870809 5.529521 5.005395 11.054914 19 C 5.688294 5.371825 4.760357 4.974335 11.293873 20 C 4.773333 4.274071 3.541536 4.482588 11.393586 21 C 5.782194 4.334912 3.762779 2.408298 9.953454 22 C 7.086913 5.395313 5.048081 1.301417 8.877357 23 C 9.194625 7.255802 7.183832 2.306760 7.768977 24 C 9.303115 7.567967 7.258058 1.376907 6.866135 25 C 10.630407 8.981440 8.587111 2.459074 5.390405 26 C 11.808288 10.040079 9.744800 3.736846 4.831879 27 C 13.042191 11.342400 10.981895 4.876309 3.509264 28 C 13.216855 11.692517 11.194056 5.074426 2.595252 29 C 12.183993 10.806034 10.209692 4.228682 3.510612 30 C 10.857535 9.432653 8.869864 2.845153 4.833406 31 C 14.575513 13.098806 12.564725 6.476458 1.159755 32 H 2.150321 2.100299 3.131170 8.566754 16.166478 33 H 2.149884 3.228152 2.129233 7.344509 14.527655 34 H 5.853189 4.203189 4.460210 4.106144 11.182331 35 H 7.479674 6.953260 6.611689 5.421482 10.748685 36 H 6.033215 4.881988 4.038737 2.569386 9.724388 37 H 10.054822 8.033810 8.076883 3.349518 7.731840 38 H 11.850957 9.952674 9.787213 4.090806 5.633324 39 H 13.952025 12.179348 11.880543 5.838950 3.490690 40 H 12.500485 11.281378 10.589225 4.861729 3.493136 41 H 10.081108 8.808348 8.150743 2.477884 5.650069 42 H 3.933009 3.307389 2.068199 4.962140 12.158561 43 H 4.154897 2.792868 2.084976 5.128225 12.475209 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537594 0.000000 14 C 4.057804 3.615137 1.517752 0.000000 15 C 4.665123 4.126074 2.690407 1.569576 0.000000 16 C 5.054347 5.045610 3.894915 2.590704 1.480374 17 C 5.792055 5.752509 4.993730 3.828187 2.452385 18 C 6.371380 5.898912 5.311701 4.372463 2.813405 19 C 5.845662 4.983847 4.515363 3.891365 2.431947 20 C 4.893568 3.915301 3.184488 2.685756 1.470507 21 C 5.480912 4.795789 2.598837 1.469956 1.583600 22 C 6.613143 6.179069 3.885574 2.621547 2.680583 23 C 8.507390 8.409094 6.088381 4.795005 4.887525 24 C 8.799011 8.383116 6.045441 4.836617 4.720229 25 C 10.198407 9.654523 7.327717 6.190906 5.948858 26 C 11.285726 10.871160 8.492762 7.334804 7.188444 27 C 12.577084 12.064233 9.701468 8.585639 8.356035 28 C 12.885311 12.174724 9.894708 8.853115 8.478003 29 C 11.953530 11.108878 8.921421 7.939131 7.463956 30 C 10.589493 9.805583 7.594230 6.569979 6.133670 31 C 14.281631 13.511539 11.255713 10.248154 9.833335 32 H 1.080193 3.135937 4.463112 4.874485 5.434486 33 H 3.149947 1.079563 2.877023 4.063624 4.431871 34 H 5.117942 5.456181 4.160518 2.759677 2.220106 35 H 7.433671 6.950209 6.347366 5.370231 3.804046 36 H 5.954834 4.895086 2.757274 2.179012 2.211792 37 H 9.280664 9.332881 7.031754 5.736359 5.864529 38 H 11.217912 10.982643 8.579402 7.389060 7.384386 39 H 13.429651 12.999794 10.607466 9.477844 9.305274 40 H 12.378381 11.390166 9.314917 8.419290 7.845099 41 H 9.912730 9.000474 6.897957 5.947641 5.404879 42 H 4.145197 2.666202 1.086450 2.176198 2.903670 43 H 3.903790 3.175365 1.093047 2.120814 3.559833 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770734 2.379688 1.349505 0.000000 20 C 2.440749 2.731049 2.351352 1.335196 0.000000 21 C 2.639735 3.731202 4.051671 3.634797 2.644963 22 C 3.101236 4.133161 4.636591 4.574341 3.861512 23 C 4.748676 5.587715 6.304095 6.610832 6.126779 24 C 4.820597 5.534776 5.942015 6.128602 5.730790 25 C 6.057938 6.586137 6.798592 7.010517 6.774631 26 C 7.172768 7.701342 8.023775 8.331779 8.101815 27 C 8.361931 8.778677 8.965372 9.276321 9.148141 28 C 8.594880 8.893687 8.852261 9.085045 9.063447 29 C 7.698767 7.957180 7.766851 7.897425 7.906114 30 C 6.390234 6.753526 6.663897 6.770618 6.674814 31 C 9.951855 10.174455 10.047360 10.284407 10.336606 32 H 5.584081 6.248956 6.956182 6.584535 5.737155 33 H 5.523353 6.140126 6.039574 4.948745 3.931269 34 H 1.082030 2.111659 3.398284 3.852578 3.429413 35 H 3.306665 2.186946 1.088400 2.159651 3.326932 36 H 3.479173 4.384177 4.366740 3.691850 2.712017 37 H 5.576874 6.360717 7.164726 7.577302 7.136768 38 H 7.271066 7.890286 8.394301 8.754677 8.444484 39 H 9.246314 9.672979 9.930944 10.292228 10.156015 40 H 8.159534 8.315179 7.938159 7.993714 8.096906 41 H 5.799135 6.123712 5.879506 5.861394 5.785025 42 H 4.303932 5.246190 5.267677 4.263361 2.959867 43 H 4.681604 5.881408 6.294674 5.548314 4.218425 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863529 3.588525 2.540011 1.475884 0.000000 26 C 6.093394 4.721547 3.030113 2.508630 1.400381 27 C 7.278537 5.973939 4.411369 3.779826 2.421907 28 C 7.449888 6.309356 5.210815 4.270903 2.795154 29 C 6.489522 5.520478 4.950539 3.764978 2.421746 30 C 5.130020 4.135595 3.768222 2.485830 1.399849 31 C 8.828072 7.727499 6.622265 5.706385 4.230650 32 H 6.306802 7.326952 9.050531 9.462737 10.891040 33 H 5.012062 6.463522 8.798367 8.610853 9.787090 34 H 2.964113 3.082731 4.318837 4.694235 6.024105 35 H 4.879184 5.269232 6.686436 6.235552 6.900070 36 H 1.085153 2.128073 4.478494 3.909080 4.945377 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288633 4.841094 2.739097 2.738034 2.162194 39 H 8.220131 6.866029 5.073355 4.653928 3.404737 40 H 6.950219 6.156215 5.889921 4.632596 3.404626 41 H 4.479541 3.740985 4.033405 2.677372 2.146821 42 H 2.758501 4.154251 6.488573 6.216931 7.366930 43 H 3.075841 4.110073 6.089248 6.142227 7.427010 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721374 32 H 11.920411 13.238160 13.615095 12.733359 11.359464 33 H 11.057735 12.182150 12.177357 11.042197 9.794329 34 H 6.994762 8.256946 8.663561 7.911273 6.584024 35 H 8.078761 8.898785 8.693072 7.617464 6.647342 36 H 6.249345 7.317697 7.317625 6.245728 4.958568 37 H 2.924279 4.254502 5.284137 5.303610 4.303885 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406543 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871012 3.393065 2.145382 1.083350 42 H 8.609839 9.729643 9.773457 8.703643 7.437256 43 H 8.496283 9.720379 9.999836 9.115126 7.800436 31 32 33 34 35 31 C 0.000000 32 H 15.024429 0.000000 33 H 13.466160 4.165298 0.000000 34 H 10.051917 5.513880 6.078162 0.000000 35 H 9.798369 7.985867 7.036750 4.190486 0.000000 36 H 8.635304 6.878208 4.878366 3.973542 5.126621 37 H 6.624223 9.745085 9.776394 5.020601 7.487365 38 H 4.583604 11.783133 11.263368 6.933096 8.520472 39 H 2.674758 14.053473 13.154431 9.060934 9.851846 40 H 2.675944 13.200021 11.229112 8.494919 7.711951 41 H 4.597454 10.727465 8.922341 6.146759 5.894371 42 H 11.080972 5.194393 2.573179 4.780663 6.249043 43 H 11.362372 4.810599 3.530636 4.759372 7.313350 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588342 2.281596 0.000000 39 H 8.308004 4.709000 2.455022 0.000000 40 H 6.575955 6.321252 4.955649 4.301348 0.000000 41 H 4.178280 4.774432 4.294951 4.954973 2.477011 42 H 2.494203 7.495647 8.824406 10.685725 8.980937 43 H 3.216649 6.968735 8.502609 10.572988 9.570447 41 42 43 41 H 0.000000 42 H 6.641649 0.000000 43 H 7.199690 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248753 0.0642520 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8921654685 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8580483579 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000006 -0.000001 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 728. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2457 1698. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 562. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2268 2152. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001543 -0.000000329 0.000000102 2 9 -0.000000107 -0.000002247 -0.000000108 3 9 -0.000001345 0.000001001 -0.000000041 4 8 0.000001424 0.000000512 0.000000097 5 1 0.000001490 0.000000657 0.000000178 6 7 0.000000356 0.000001809 0.000000093 7 7 0.000001110 0.000001334 0.000000119 8 7 0.000000437 0.000001640 0.000000085 9 7 -0.000000027 0.000000033 -0.000000015 10 7 -0.000001483 -0.000001400 -0.000000179 11 6 0.000000984 0.000001306 0.000000221 12 6 -0.000000032 0.000001979 0.000000084 13 6 0.000000408 0.000001786 0.000000063 14 6 0.000000420 0.000000599 0.000000089 15 6 -0.000000086 0.000000313 0.000000123 16 6 0.000000037 -0.000000788 -0.000000051 17 6 -0.000000621 -0.000001616 -0.000000135 18 6 -0.000001299 -0.000001113 -0.000000154 19 6 -0.000001614 -0.000000625 -0.000000142 20 6 -0.000001194 0.000000350 -0.000000102 21 6 0.000000050 0.000000659 -0.000000117 22 6 0.000000408 0.000000118 0.000000045 23 6 0.000001356 -0.000000619 0.000000048 24 6 0.000000453 -0.000000508 0.000000023 25 6 0.000000096 -0.000000650 -0.000000034 26 6 0.000000596 -0.000000945 -0.000000043 27 6 0.000000178 -0.000001183 -0.000000033 28 6 -0.000000722 -0.000001084 -0.000000131 29 6 -0.000001218 -0.000000684 -0.000000155 30 6 -0.000000818 -0.000000562 -0.000000082 31 6 -0.000001136 -0.000001211 -0.000000043 32 1 0.000001470 0.000001081 0.000000144 33 1 -0.000000646 0.000002331 0.000000085 34 1 0.000000773 -0.000000999 0.000000010 35 1 -0.000001884 -0.000001818 -0.000000198 36 1 -0.000000475 0.000001017 0.000000058 37 1 0.000001864 -0.000001003 0.000000070 38 1 0.000001296 -0.000001044 0.000000040 39 1 0.000000588 -0.000001391 -0.000000026 40 1 -0.000001947 -0.000000629 -0.000000149 41 1 -0.000001224 -0.000000289 -0.000000086 42 1 -0.000000311 0.000002023 0.000000096 43 1 0.000000850 0.000002190 0.000000149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002331 RMS 0.000000918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000043 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 30 DE= 1.00D-11 DEPred=-3.86D-11 R=-2.59D-01 Trust test=-2.59D-01 RLast= 5.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00069 0.00211 0.00323 0.00703 0.01104 Eigenvalues --- 0.01239 0.01456 0.01531 0.01565 0.01795 Eigenvalues --- 0.01829 0.01874 0.01927 0.01979 0.02037 Eigenvalues --- 0.02102 0.02105 0.02152 0.02159 0.02187 Eigenvalues --- 0.02204 0.02213 0.02221 0.02236 0.02360 Eigenvalues --- 0.02422 0.02464 0.02518 0.02550 0.02585 Eigenvalues --- 0.02754 0.03378 0.04979 0.05364 0.05465 Eigenvalues --- 0.05637 0.05845 0.06309 0.06511 0.06802 Eigenvalues --- 0.07571 0.08000 0.09182 0.10090 0.12050 Eigenvalues --- 0.12855 0.14503 0.15690 0.15830 0.15885 Eigenvalues --- 0.15965 0.16000 0.16003 0.16007 0.16087 Eigenvalues --- 0.16528 0.17636 0.18493 0.19822 0.20684 Eigenvalues --- 0.21972 0.22276 0.22733 0.22927 0.23714 Eigenvalues --- 0.23924 0.24087 0.24207 0.24620 0.24950 Eigenvalues --- 0.24996 0.25073 0.25180 0.25937 0.27798 Eigenvalues --- 0.28562 0.29658 0.30315 0.30800 0.32325 Eigenvalues --- 0.33137 0.33717 0.34448 0.34787 0.34961 Eigenvalues --- 0.35054 0.35214 0.35234 0.35342 0.35410 Eigenvalues --- 0.35421 0.35438 0.35577 0.35746 0.35755 Eigenvalues --- 0.35960 0.36030 0.37072 0.39658 0.41950 Eigenvalues --- 0.42522 0.43092 0.44287 0.45762 0.45977 Eigenvalues --- 0.46586 0.47305 0.48115 0.48871 0.49977 Eigenvalues --- 0.50113 0.51376 0.51464 0.52344 0.53553 Eigenvalues --- 0.54637 0.56176 0.56742 0.57871 0.60523 Eigenvalues --- 0.64303 0.69288 1.28059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-3.19103518D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.05990 -0.05990 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002348 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 -0.00000 -0.00000 -0.00000 3.29316 R2 3.24035 -0.00000 0.00000 -0.00000 -0.00000 3.24035 R3 2.53644 -0.00000 0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 -0.00000 -0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 -0.00000 0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 0.00000 -0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 -0.00000 0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 -0.00000 -0.00000 0.00000 0.00000 2.55997 R10 2.49655 -0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 -0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 0.00000 0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 0.00000 -0.00000 0.00000 0.00000 2.60198 R15 2.19162 -0.00000 -0.00000 0.00000 0.00000 2.19162 R16 2.04127 0.00000 0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 0.00000 -0.00000 0.00000 0.00000 2.86814 R19 2.05309 0.00000 -0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 0.00000 -0.00000 0.00000 0.00000 2.96607 R22 2.77781 -0.00000 0.00000 0.00000 0.00000 2.77781 R23 2.79750 0.00000 -0.00000 0.00000 0.00000 2.79750 R24 2.77886 -0.00000 0.00000 0.00000 0.00000 2.77886 R25 2.99257 -0.00000 0.00000 -0.00001 -0.00001 2.99256 R26 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R27 2.04474 0.00000 -0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 0.00000 -0.00000 0.00000 0.00000 2.73954 R29 2.55020 -0.00000 0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 0.00000 0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 -0.00000 0.00000 -0.00000 -0.00000 2.52315 R32 2.79137 0.00000 -0.00000 0.00000 0.00000 2.79137 R33 2.05064 0.00000 0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R35 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R36 2.78902 -0.00000 0.00000 0.00000 0.00000 2.78902 R37 2.64634 -0.00000 0.00000 0.00000 0.00000 2.64634 R38 2.64533 -0.00000 0.00000 0.00000 0.00000 2.64533 R39 2.61822 0.00000 -0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R42 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 0.00000 -0.00000 0.00000 0.00000 2.64369 R44 2.71270 0.00000 0.00000 -0.00000 -0.00000 2.71269 R45 2.61927 0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.55370 -0.00000 0.00000 0.00000 0.00000 1.55370 A2 1.86579 -0.00000 -0.00000 -0.00000 -0.00000 1.86579 A3 1.79392 -0.00000 0.00000 0.00000 0.00000 1.79392 A4 1.79324 -0.00000 -0.00000 0.00000 0.00000 1.79324 A5 1.90961 0.00000 0.00000 -0.00000 -0.00000 1.90961 A6 2.09550 -0.00000 0.00000 0.00000 0.00000 2.09550 A7 2.27783 -0.00000 -0.00000 -0.00000 -0.00000 2.27783 A8 1.94999 -0.00000 0.00000 -0.00000 -0.00000 1.94999 A9 2.00108 0.00000 -0.00000 -0.00000 -0.00000 2.00107 A10 2.15832 -0.00000 -0.00000 0.00000 0.00000 2.15832 A11 2.12379 -0.00000 0.00000 -0.00000 -0.00000 2.12379 A12 1.92690 -0.00000 -0.00000 -0.00000 -0.00000 1.92690 A13 2.21214 0.00000 -0.00000 0.00000 0.00000 2.21214 A14 2.14415 -0.00000 0.00000 -0.00000 -0.00000 2.14415 A15 1.92600 -0.00000 -0.00000 -0.00000 -0.00000 1.92600 A16 1.88853 -0.00000 -0.00000 0.00000 0.00000 1.88853 A17 1.90492 0.00000 -0.00000 0.00000 0.00000 1.90492 A18 1.96016 0.00000 0.00000 0.00000 0.00000 1.96016 A19 1.87680 -0.00000 0.00000 -0.00000 -0.00000 1.87680 A20 1.90688 -0.00000 -0.00000 -0.00000 -0.00000 1.90688 A21 1.97487 -0.00000 -0.00000 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3.14124 A77 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D2 3.13444 -0.00000 0.00000 -0.00001 -0.00001 3.13443 D3 -0.00873 0.00000 -0.00000 0.00000 0.00000 -0.00873 D4 3.12197 0.00000 0.00000 0.00000 0.00000 3.12197 D5 -0.84938 -0.00000 -0.00000 -0.00001 -0.00001 -0.84940 D6 1.68806 -0.00000 -0.00000 -0.00001 -0.00001 1.68805 D7 2.91112 -0.00000 -0.00000 -0.00001 -0.00001 2.91111 D8 -0.00816 -0.00000 0.00000 -0.00000 -0.00000 -0.00816 D9 3.13412 -0.00000 0.00000 -0.00000 -0.00000 3.13411 D10 0.00732 0.00000 -0.00000 0.00000 0.00000 0.00732 D11 -3.13052 -0.00000 -0.00000 -0.00000 -0.00000 -3.13052 D12 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 D13 3.11970 -0.00000 -0.00000 0.00000 0.00000 3.11970 D14 0.00553 0.00000 -0.00000 0.00000 0.00000 0.00553 D15 -3.13673 0.00000 -0.00000 0.00000 0.00000 -3.13673 D16 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D17 3.13351 0.00000 0.00000 0.00000 0.00000 3.13351 D18 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0.00000 0.00000 -0.90515 D37 2.88213 0.00000 0.00000 0.00000 0.00000 2.88213 D38 1.57681 0.00000 0.00000 0.00001 0.00001 1.57682 D39 -0.03496 -0.00000 -0.00000 -0.00000 -0.00000 -0.03496 D40 -2.58471 0.00000 -0.00000 0.00001 0.00001 -2.58470 D41 2.44943 -0.00000 -0.00000 0.00000 0.00000 2.44943 D42 -0.10032 0.00000 -0.00000 0.00001 0.00001 -0.10030 D43 0.07800 0.00000 0.00000 0.00000 0.00000 0.07800 D44 2.67106 -0.00000 0.00000 -0.00000 -0.00000 2.67106 D45 -2.39295 0.00000 0.00000 0.00000 0.00000 -2.39295 D46 0.20011 0.00000 0.00000 -0.00001 -0.00001 0.20010 D47 -2.89969 -0.00000 0.00000 0.00001 0.00001 -2.89968 D48 0.25883 -0.00000 -0.00000 0.00001 0.00001 0.25884 D49 -0.27818 -0.00000 -0.00000 -0.00000 -0.00000 -0.27818 D50 2.88034 -0.00000 -0.00000 0.00000 0.00000 2.88034 D51 2.27672 0.00000 -0.00000 0.00001 0.00001 2.27673 D52 -0.84794 0.00000 -0.00000 0.00001 0.00001 -0.84793 D53 0.06503 -0.00000 0.00000 -0.00001 -0.00001 0.06502 D54 3.09161 -0.00000 0.00000 -0.00001 -0.00001 3.09160 D55 -2.50839 0.00000 0.00000 0.00000 0.00000 -2.50838 D56 0.51820 0.00000 0.00000 0.00000 0.00000 0.51820 D57 1.22660 0.00000 -0.00000 -0.00000 -0.00000 1.22660 D58 -2.03000 0.00000 -0.00000 -0.00000 -0.00000 -2.03001 D59 -0.22249 0.00000 -0.00000 0.00000 0.00000 -0.22249 D60 -2.56454 0.00000 -0.00000 -0.00000 -0.00000 -2.56454 D61 2.28300 0.00000 -0.00000 0.00001 0.00001 2.28301 D62 -0.05905 0.00000 -0.00000 0.00001 0.00001 -0.05904 D63 3.13257 -0.00000 -0.00000 -0.00000 -0.00000 3.13257 D64 -0.20337 0.00000 -0.00000 -0.00000 -0.00000 -0.20337 D65 -0.02615 0.00000 0.00000 -0.00000 -0.00000 -0.02615 D66 2.92110 0.00000 0.00000 -0.00000 -0.00000 2.92109 D67 -2.83580 0.00000 0.00000 0.00000 0.00000 -2.83580 D68 0.48865 0.00000 0.00000 0.00000 0.00000 0.48865 D69 0.49639 -0.00000 0.00000 0.00000 0.00000 0.49639 D70 -2.46235 -0.00000 0.00000 0.00000 0.00000 -2.46234 D71 -0.26150 -0.00000 0.00000 -0.00000 -0.00000 -0.26150 D72 2.68491 -0.00000 -0.00000 -0.00000 -0.00000 2.68490 D73 2.76703 -0.00000 -0.00000 -0.00000 -0.00000 2.76702 D74 -0.25585 0.00000 -0.00000 -0.00000 -0.00000 -0.25585 D75 -0.07126 0.00000 -0.00000 0.00002 0.00002 -0.07124 D76 3.05463 0.00000 -0.00000 0.00002 0.00001 3.05465 D77 1.26040 0.00000 -0.00000 0.00002 0.00002 1.26042 D78 -1.89688 0.00000 -0.00000 0.00002 0.00002 -1.89687 D79 -2.68652 0.00000 -0.00000 0.00003 0.00003 -2.68650 D80 0.43937 0.00000 -0.00000 0.00002 0.00002 0.43940 D81 0.00837 -0.00000 0.00000 -0.00000 -0.00000 0.00837 D82 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D83 -3.12118 -0.00000 -0.00000 -0.00000 -0.00000 -3.12118 D84 0.01011 -0.00000 -0.00000 -0.00000 -0.00000 0.01011 D85 -2.95282 0.00000 -0.00000 -0.00000 -0.00000 -2.95282 D86 0.18930 0.00000 -0.00000 -0.00000 -0.00000 0.18930 D87 0.19952 0.00000 -0.00000 -0.00000 -0.00000 0.19951 D88 -2.94155 0.00000 -0.00000 -0.00000 -0.00000 -2.94155 D89 -3.13219 0.00000 -0.00000 0.00000 0.00000 -3.13219 D90 0.02199 0.00000 -0.00000 0.00000 0.00000 0.02199 D91 0.00888 0.00000 -0.00000 -0.00000 -0.00000 0.00888 D92 -3.12012 0.00000 -0.00000 -0.00000 -0.00000 -3.12012 D93 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D94 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D95 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D96 3.13567 0.00000 -0.00000 0.00000 0.00000 3.13567 D97 -0.00478 0.00000 -0.00000 0.00000 0.00000 -0.00477 D98 -3.14008 -0.00000 -0.00000 0.00000 -0.00000 -3.14008 D99 3.12443 0.00000 0.00000 0.00000 0.00000 3.12443 D100 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13395 -0.00000 0.00000 0.00000 0.00000 3.13395 D104 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D105 0.00330 -0.00000 -0.00000 -0.00000 -0.00000 0.00330 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14146 0.00000 -0.00000 0.00000 0.00000 3.14146 D108 -0.00186 0.00000 -0.00000 0.00000 0.00000 -0.00186 D109 0.00091 0.00000 -0.00000 0.00000 0.00000 0.00092 D110 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 0.00000 -0.00000 0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.325332D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695319 5.257313 7.294701 2 9 0 -1.100812 8.022697 3.891032 3 9 0 3.912803 9.708376 3.997473 4 8 0 3.114895 5.640133 4.848030 5 1 0 3.295251 5.419607 3.912548 6 7 0 5.250485 7.453926 0.932541 7 7 0 4.383808 6.031067 2.448316 8 7 0 4.972023 7.081496 3.069409 9 7 0 2.056593 7.510314 8.469264 10 7 0 -0.504642 9.396273 15.391871 11 6 0 4.574667 6.304207 1.169912 12 6 0 5.477667 7.916536 2.150268 13 6 0 4.954540 7.172623 4.519301 14 6 0 3.552133 6.930094 5.046567 15 6 0 2.440561 8.033176 4.940794 16 6 0 1.079875 7.561391 4.598067 17 6 0 0.133647 8.438839 4.214309 18 6 0 0.374087 9.858637 4.381657 19 6 0 1.662522 10.257982 4.341421 20 6 0 2.679091 9.399452 4.452139 21 6 0 3.098862 7.552774 6.298599 22 6 0 2.318462 6.883479 7.359224 23 6 0 1.041607 5.476934 8.864631 24 6 0 1.332583 6.725911 9.338974 25 6 0 0.939180 7.282746 10.647944 26 6 0 0.403094 6.470679 11.655033 27 6 0 0.027924 7.009335 12.875160 28 6 0 0.191201 8.379802 13.107594 29 6 0 0.732387 9.200522 12.112262 30 6 0 1.102047 8.651024 10.894655 31 6 0 -0.193634 8.942242 14.371007 32 1 0 4.213519 5.650004 0.389907 33 1 0 5.989153 8.831469 2.408599 34 1 0 0.850597 6.506713 4.674716 35 1 0 -0.454802 10.488611 4.698973 36 1 0 3.738311 8.328394 6.707347 37 1 0 0.478327 4.686874 9.339052 38 1 0 0.285254 5.404482 11.496231 39 1 0 -0.384967 6.373611 13.650000 40 1 0 0.859444 10.261563 12.294689 41 1 0 1.521736 9.280156 10.118961 42 1 0 5.338652 8.148589 4.802713 43 1 0 5.601549 6.395944 4.935110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201024 0.000000 3 F 5.966650 5.290479 0.000000 4 O 2.854460 4.936054 4.232104 0.000000 5 H 3.745007 5.109002 4.333834 0.977899 0.000000 6 N 7.611924 7.029590 4.033082 4.814732 4.103881 7 N 5.595902 6.010747 4.018002 2.742554 1.924271 8 N 5.649559 6.200019 2.980562 2.947871 2.506855 9 N 2.566346 5.584975 5.317321 4.210808 5.164202 10 N 9.356013 11.597906 12.224710 11.763596 12.729018 11 C 6.848333 6.524474 4.474543 4.012541 3.153011 12 C 6.916850 6.805726 3.011919 4.247661 3.755426 13 C 4.689753 6.146920 2.790621 2.416792 2.488866 14 C 3.361557 4.917208 2.991577 1.376442 1.906189 15 C 3.715061 3.693701 2.421497 2.487968 2.935733 16 C 3.599914 2.338396 3.604960 2.809807 3.156749 17 C 4.695715 1.342226 3.992588 4.137897 4.382072 18 C 5.603897 2.405559 3.562680 5.052257 5.334627 19 C 5.807721 3.582648 2.341822 4.867296 5.124413 20 C 5.119110 4.061768 1.350629 3.805146 4.063247 21 C 2.869023 4.863585 3.256424 2.400542 3.206588 22 C 1.742666 5.001760 4.671545 2.913127 3.869963 23 C 1.714717 5.983941 7.059610 4.523078 5.441077 24 C 2.543110 6.105991 6.639598 4.952183 5.916467 25 C 3.989783 7.096827 7.678208 6.408659 7.374816 26 C 4.706867 8.059168 9.024354 7.374208 8.331590 27 C 6.082049 9.111284 10.059345 8.708554 9.671146 28 C 6.767720 9.313530 9.930243 9.180096 10.146268 29 C 6.299606 8.505087 8.730565 8.433372 9.386101 30 C 4.982862 7.368725 7.522596 7.048311 8.000126 31 C 8.198839 10.559280 11.183022 10.608363 11.574136 32 H 7.360144 6.791882 5.438322 4.591507 3.647644 33 H 7.421967 7.288300 2.757666 4.939313 4.599976 34 H 3.023057 2.592366 4.481786 2.430646 2.781912 35 H 6.223127 2.674104 4.491864 6.022681 6.354224 36 H 3.735016 5.607333 3.046016 3.327529 4.058108 37 H 2.446598 6.580449 8.095899 5.294286 6.157832 38 H 4.434275 8.161818 9.376245 7.229175 8.159201 39 H 6.779641 9.923173 11.079836 9.500615 10.453329 40 H 7.123278 8.914963 8.858488 9.049718 9.981882 41 H 4.918318 6.873577 6.585832 6.600806 7.521221 42 H 5.276680 6.504899 2.261503 3.352536 3.523525 43 H 4.703486 6.975533 3.834480 2.600439 2.705158 6 7 8 9 10 6 N 0.000000 7 N 2.252383 0.000000 8 N 2.186881 1.354679 0.000000 9 N 8.185738 6.622380 6.151589 0.000000 10 N 15.683316 14.239283 13.681927 7.618350 0.000000 11 C 1.354596 1.321116 2.090492 7.815109 15.415070 12 C 1.322300 2.200080 1.340816 7.197115 14.605399 13 C 3.609925 2.432666 1.452858 4.910635 12.367703 14 C 4.481518 2.872428 2.438885 3.779967 11.382653 15 C 4.929229 3.741270 3.288780 3.587605 10.943366 16 C 5.553523 4.228392 4.209027 3.992837 11.062716 17 C 6.158091 5.194225 5.153936 4.760727 11.236635 18 C 6.438811 5.870772 5.529514 5.005395 11.054898 19 C 5.688293 5.371784 4.760344 4.974339 11.293873 20 C 4.773333 4.274037 3.541525 4.482593 11.393591 21 C 5.782199 4.334901 3.762779 2.408301 9.953458 22 C 7.086919 5.395302 5.048080 1.301417 8.877357 23 C 9.194629 7.255789 7.183828 2.306761 7.768974 24 C 9.303121 7.567956 7.258058 1.376908 6.866134 25 C 10.630414 8.981430 8.587114 2.459075 5.390404 26 C 11.808294 10.040069 9.744801 3.736847 4.831878 27 C 13.042199 11.342391 10.981898 4.876310 3.509263 28 C 13.216865 11.692508 11.194062 5.074427 2.595252 29 C 12.184005 10.806026 10.209700 4.228683 3.510611 30 C 10.857545 9.432645 8.869871 2.845154 4.833404 31 C 14.575523 13.098797 12.564732 6.476458 1.159756 32 H 2.150322 2.100299 3.131170 8.566743 16.166462 33 H 2.149884 3.228152 2.129233 7.344531 14.527688 34 H 5.853213 4.203175 4.460217 4.106121 11.182291 35 H 7.479680 6.953223 6.611682 5.421481 10.748663 36 H 6.033220 4.881980 4.038736 2.569393 9.724401 37 H 10.054824 8.033797 8.076877 3.349519 7.731836 38 H 11.850961 9.952665 9.787211 4.090807 5.633324 39 H 13.952031 12.179339 11.880545 5.838950 3.490691 40 H 12.500499 11.281370 10.589236 4.861730 3.493135 41 H 10.081121 8.808340 8.150753 2.477885 5.650068 42 H 3.933009 3.307388 2.068200 4.962146 12.158580 43 H 4.154893 2.792880 2.084977 5.128233 12.475231 11 12 13 14 15 11 C 0.000000 12 C 2.091916 0.000000 13 C 3.480927 2.537594 0.000000 14 C 4.057803 3.615148 1.517753 0.000000 15 C 4.665115 4.126094 2.690408 1.569577 0.000000 16 C 5.054338 5.045633 3.894916 2.590704 1.480374 17 C 5.792035 5.752531 4.993729 3.828187 2.452386 18 C 6.371354 5.898930 5.311701 4.372465 2.813407 19 C 5.845631 4.983859 4.515358 3.891363 2.431945 20 C 4.893543 3.915313 3.184485 2.685755 1.470507 21 C 5.480908 4.795799 2.598838 1.469956 1.583597 22 C 6.613139 6.179078 3.885573 2.621546 2.680581 23 C 8.507385 8.409100 6.088374 4.795001 4.887529 24 C 8.799006 8.383126 6.045442 4.836616 4.720227 25 C 10.198402 9.654535 7.327722 6.190906 5.948853 26 C 11.285721 10.871170 8.492765 7.334803 7.188440 27 C 12.577079 12.064245 9.701474 8.585639 8.356029 28 C 12.885307 12.174742 9.894719 8.853117 8.477995 29 C 11.953526 11.108898 8.921436 7.939135 7.463947 30 C 10.589489 9.805602 7.594242 6.569982 6.133662 31 C 14.281626 13.511557 11.255726 10.248156 9.833326 32 H 1.080193 3.135938 4.463113 4.874479 5.434470 33 H 3.149948 1.079563 2.877022 4.063640 4.431906 34 H 5.117945 5.456209 4.160521 2.759678 2.220106 35 H 7.433644 6.950227 6.347365 5.370233 3.804046 36 H 5.954831 4.895095 2.757275 2.179013 2.211790 37 H 9.280658 9.332884 7.031745 5.736353 5.864535 38 H 11.217907 10.982649 8.579400 7.389057 7.384384 39 H 13.429646 12.999805 10.607470 9.477842 9.305269 40 H 12.378377 11.390189 9.314936 8.419296 7.845088 41 H 9.912727 9.000496 6.897974 5.947646 5.404869 42 H 4.145198 2.666203 1.086450 2.176200 2.903673 43 H 3.903796 3.175357 1.093046 2.120812 3.559832 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412946 1.449704 0.000000 19 C 2.770730 2.379685 1.349504 0.000000 20 C 2.440749 2.731049 2.351354 1.335195 0.000000 21 C 2.639733 3.731203 4.051675 3.634799 2.644965 22 C 3.101234 4.133165 4.636601 4.574348 3.861518 23 C 4.748684 5.587733 6.304122 6.610853 6.126793 24 C 4.820590 5.534777 5.942027 6.128615 5.730800 25 C 6.057925 6.586129 6.798596 7.010527 6.774640 26 C 7.172758 7.701339 8.023784 8.331791 8.101825 27 C 8.361916 8.778667 8.965375 9.276331 9.148149 28 C 8.594859 8.893667 8.852253 9.085050 9.063454 29 C 7.698742 7.957155 7.766837 7.897426 7.906119 30 C 6.390212 6.753506 6.663888 6.770621 6.674820 31 C 9.951830 10.174430 10.047348 10.284409 10.336611 32 H 5.584061 6.248921 6.956141 6.584491 5.737121 33 H 5.523394 6.140171 6.039619 4.948786 3.931306 34 H 1.082030 2.111658 3.398284 3.852574 3.429413 35 H 3.306665 2.186947 1.088400 2.159651 3.326933 36 H 3.479172 4.384181 4.366747 3.691858 2.712024 37 H 5.576885 6.360741 7.164759 7.577327 7.136784 38 H 7.271062 7.890291 8.394317 8.754692 8.444494 39 H 9.246301 9.672972 9.930950 10.292239 10.156024 40 H 8.159504 8.315145 7.938136 7.993711 8.096910 41 H 5.799109 6.123685 5.879490 5.861393 5.785031 42 H 4.303936 5.246194 5.267681 4.263363 2.959869 43 H 4.681602 5.881406 6.294674 5.548310 4.218422 21 22 23 24 25 21 C 0.000000 22 C 1.477128 0.000000 23 C 3.889207 2.423835 0.000000 24 C 3.612108 2.217249 1.367337 0.000000 25 C 4.863532 3.588525 2.540011 1.475884 0.000000 26 C 6.093397 4.721548 3.030111 2.508630 1.400382 27 C 7.278540 5.973940 4.411366 3.779825 2.421906 28 C 7.449891 6.309357 5.210813 4.270902 2.795153 29 C 6.489527 5.520479 4.950538 3.764978 2.421746 30 C 5.130025 4.135596 3.768222 2.485830 1.399849 31 C 8.828076 7.727498 6.622262 5.706384 4.230649 32 H 6.306793 7.326943 9.050521 9.462725 10.891027 33 H 5.012080 6.463538 8.798379 8.610872 9.787113 34 H 2.964107 3.082720 4.318833 4.694215 6.024079 35 H 4.879187 5.269242 6.686468 6.235565 6.900074 36 H 1.085153 2.128073 4.478494 3.909084 4.945384 37 H 4.932033 3.482943 1.080072 2.210753 2.943491 38 H 6.288635 4.841094 2.739094 2.738034 2.162194 39 H 8.220133 6.866029 5.073352 4.653928 3.404737 40 H 6.950225 6.156217 5.889920 4.632596 3.404626 41 H 4.479547 3.740987 4.033406 2.677373 2.146821 42 H 2.758501 4.154251 6.488568 6.216933 7.366937 43 H 3.075842 4.110070 6.089235 6.142228 7.427017 26 27 28 29 30 26 C 0.000000 27 C 1.385501 0.000000 28 C 2.408232 1.399594 0.000000 29 C 2.787389 2.424784 1.398982 0.000000 30 C 2.412596 2.787702 2.408382 1.386060 0.000000 31 C 3.720380 2.454134 1.435496 2.454822 3.721373 32 H 11.920399 13.238147 13.615080 12.733345 11.359451 33 H 11.057754 12.182172 12.177387 11.042231 9.794361 34 H 6.994739 8.256918 8.663527 7.911237 6.583991 35 H 8.078771 8.898788 8.693061 7.617444 6.647329 36 H 6.249350 7.317705 7.317636 6.245742 4.958581 37 H 2.924276 4.254498 5.284134 5.303608 4.303884 38 H 1.084379 2.131482 3.384946 3.871606 3.401335 39 H 2.147174 1.083975 2.156612 3.406544 3.871660 40 H 3.871462 3.406664 2.156013 1.084081 2.147740 41 H 3.391761 3.871012 3.393065 2.145381 1.083350 42 H 8.609843 9.729652 9.773472 8.703663 7.437272 43 H 8.496286 9.720388 9.999853 9.115147 7.800454 31 32 33 34 35 31 C 0.000000 32 H 15.024413 0.000000 33 H 13.466192 4.165299 0.000000 34 H 10.051879 5.513872 6.078202 0.000000 35 H 9.798352 7.985824 7.036796 4.190485 0.000000 36 H 8.635316 6.878201 4.878382 3.973537 5.126627 37 H 6.624218 9.745075 9.776403 5.020600 7.487404 38 H 4.583603 11.783123 11.263381 6.933079 8.520491 39 H 2.674757 14.053461 13.154451 9.060908 9.851853 40 H 2.675944 13.200005 11.229152 8.494878 7.711919 41 H 4.597453 10.727451 8.922378 6.146724 5.894348 42 H 11.080989 5.194393 2.573181 4.780667 6.249046 43 H 11.362391 4.810606 3.530620 4.759372 7.313349 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588344 2.281592 0.000000 39 H 8.308010 4.708995 2.455021 0.000000 40 H 6.575972 6.321250 4.955650 4.301349 0.000000 41 H 4.178298 4.774433 4.294951 4.954973 2.477010 42 H 2.494203 7.495639 8.824406 10.685731 8.980961 43 H 3.216651 6.968718 8.502605 10.572993 9.570474 41 42 43 41 H 0.000000 42 H 6.641671 0.000000 43 H 7.199713 1.777191 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248763 0.0642521 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8924023608 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8582852473 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000024 -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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 209. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2312 1582. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2595 823. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001410 -0.000000542 -0.000000112 2 9 -0.000000463 -0.000002464 -0.000000155 3 9 -0.000001299 0.000001150 -0.000000112 4 8 0.000001384 0.000000854 0.000000510 5 1 0.000001623 0.000000613 -0.000000305 6 7 -0.000000010 0.000002350 -0.000000445 7 7 0.000001266 0.000001141 0.000000298 8 7 0.000000321 0.000001564 0.000000010 9 7 0.000000005 -0.000000381 0.000000126 10 7 -0.000001268 -0.000001598 -0.000000396 11 6 0.000001424 0.000001391 0.000000946 12 6 -0.000000063 0.000001270 0.000000259 13 6 -0.000000258 0.000001548 -0.000000008 14 6 0.000000546 0.000001334 -0.000000169 15 6 -0.000000624 -0.000000550 -0.000000685 16 6 -0.000000038 -0.000000647 0.000000059 17 6 0.000000067 -0.000001071 0.000000086 18 6 -0.000001579 -0.000002199 -0.000000221 19 6 -0.000001932 0.000000667 -0.000000312 20 6 -0.000000670 -0.000000220 0.000000508 21 6 0.000000197 0.000000276 0.000000674 22 6 0.000000265 0.000000163 0.000000169 23 6 0.000001525 -0.000000255 -0.000000410 24 6 0.000000668 -0.000000001 0.000000146 25 6 -0.000000040 -0.000000426 0.000000043 26 6 0.000000805 -0.000000660 -0.000000326 27 6 0.000000186 -0.000000602 -0.000000068 28 6 -0.000000611 -0.000001364 -0.000000353 29 6 -0.000001295 -0.000000954 0.000000196 30 6 -0.000000969 -0.000001124 -0.000000290 31 6 -0.000001462 -0.000000806 0.000000509 32 1 0.000001626 0.000001091 -0.000000025 33 1 -0.000000768 0.000002623 0.000000022 34 1 0.000000812 -0.000000991 -0.000000096 35 1 -0.000001736 -0.000001725 -0.000000216 36 1 -0.000000381 0.000001166 0.000000005 37 1 0.000001704 -0.000001152 0.000000116 38 1 0.000001271 -0.000001243 -0.000000037 39 1 0.000000514 -0.000001413 0.000000099 40 1 -0.000001864 -0.000000593 -0.000000052 41 1 -0.000001056 -0.000000260 -0.000000232 42 1 -0.000000407 0.000002073 0.000000100 43 1 0.000001174 0.000001967 0.000000145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002623 RMS 0.000000966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000841 RMS 0.000000239 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 27 31 DE= 1.59D-11 DEPred=-1.33D-11 R=-1.20D+00 Trust test=-1.20D+00 RLast= 9.59D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00066 0.00191 0.00496 0.00826 0.01077 Eigenvalues --- 0.01132 0.01464 0.01563 0.01642 0.01799 Eigenvalues --- 0.01817 0.01865 0.01924 0.01946 0.02014 Eigenvalues --- 0.02104 0.02108 0.02152 0.02159 0.02188 Eigenvalues --- 0.02206 0.02213 0.02222 0.02242 0.02354 Eigenvalues --- 0.02442 0.02502 0.02529 0.02565 0.02626 Eigenvalues --- 0.02951 0.03397 0.04656 0.05261 0.05577 Eigenvalues --- 0.05661 0.05874 0.06523 0.06658 0.06945 Eigenvalues --- 0.07325 0.08010 0.09199 0.10130 0.12020 Eigenvalues --- 0.13279 0.14003 0.15661 0.15864 0.15933 Eigenvalues --- 0.15972 0.16000 0.16006 0.16009 0.16095 Eigenvalues --- 0.16548 0.17659 0.18667 0.19585 0.20804 Eigenvalues --- 0.21653 0.22089 0.22708 0.22953 0.23796 Eigenvalues --- 0.23938 0.24079 0.24358 0.24664 0.24880 Eigenvalues --- 0.25015 0.25043 0.25943 0.25983 0.27424 Eigenvalues --- 0.29254 0.29773 0.30407 0.30900 0.32372 Eigenvalues --- 0.32630 0.33520 0.34273 0.34768 0.34816 Eigenvalues --- 0.35062 0.35145 0.35259 0.35311 0.35347 Eigenvalues --- 0.35415 0.35432 0.35557 0.35638 0.35761 Eigenvalues --- 0.35958 0.36045 0.36135 0.40044 0.41949 Eigenvalues --- 0.42515 0.43055 0.43925 0.45811 0.46413 Eigenvalues --- 0.46661 0.47906 0.48393 0.48960 0.49948 Eigenvalues --- 0.50284 0.51225 0.51578 0.52461 0.53786 Eigenvalues --- 0.54883 0.56429 0.56949 0.57898 0.60346 Eigenvalues --- 0.64314 0.67349 1.27836 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-6.69781378D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.63834569D-04 Quartic linear search produced a step of -0.46918. Iteration 1 RMS(Cart)= 0.00007749 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 -0.00000 -0.00000 3.29316 R2 3.24035 0.00000 0.00000 0.00000 0.00000 3.24035 R3 2.53644 0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 -0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 0.00000 0.00000 -0.00000 -0.00000 2.55981 R8 2.49879 -0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 -0.00000 -0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 -0.00000 0.00000 0.00000 2.49655 R11 2.53378 -0.00000 -0.00000 -0.00000 -0.00000 2.53377 R12 2.74550 -0.00000 -0.00000 0.00000 0.00000 2.74550 R13 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 -0.00000 -0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 -0.00000 -0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 0.00000 0.00000 0.00000 0.00000 2.04127 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 -0.00000 -0.00000 -0.00000 -0.00000 2.86813 R19 2.05309 0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R21 2.96607 -0.00000 -0.00000 0.00000 0.00000 2.96607 R22 2.77781 0.00000 -0.00000 0.00000 0.00000 2.77782 R23 2.79750 -0.00000 -0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 0.00000 -0.00000 0.00001 0.00001 2.77886 R25 2.99256 0.00000 0.00000 -0.00001 -0.00001 2.99256 R26 2.54414 -0.00000 -0.00000 0.00000 0.00000 2.54415 R27 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R28 2.73954 -0.00000 -0.00000 -0.00000 -0.00001 2.73954 R29 2.55019 0.00000 0.00000 -0.00000 0.00000 2.55019 R30 2.05678 -0.00000 0.00000 0.00000 0.00000 2.05678 R31 2.52315 0.00000 0.00000 -0.00000 -0.00000 2.52315 R32 2.79137 -0.00000 -0.00000 -0.00000 -0.00000 2.79137 R33 2.05064 0.00000 0.00000 0.00000 0.00000 2.05064 R34 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R36 2.78902 0.00000 -0.00000 0.00000 0.00000 2.78902 R37 2.64634 -0.00000 -0.00000 0.00000 -0.00000 2.64634 R38 2.64533 -0.00000 -0.00000 0.00000 -0.00000 2.64533 R39 2.61822 0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R41 2.64485 -0.00000 -0.00000 0.00000 0.00000 2.64485 R42 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R43 2.64369 -0.00000 -0.00000 -0.00000 -0.00000 2.64369 R44 2.71269 0.00000 0.00000 -0.00000 0.00000 2.71269 R45 2.61927 0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R47 2.04723 0.00000 0.00000 -0.00000 0.00000 2.04723 A1 1.55370 -0.00000 -0.00000 0.00000 0.00000 1.55370 A2 1.86579 -0.00000 0.00000 -0.00001 -0.00001 1.86579 A3 1.79392 -0.00000 -0.00000 0.00000 0.00000 1.79393 A4 1.79324 -0.00000 -0.00000 0.00000 0.00000 1.79324 A5 1.90961 0.00000 0.00000 -0.00000 -0.00000 1.90961 A6 2.09550 0.00000 -0.00000 0.00001 0.00001 2.09550 A7 2.27783 -0.00000 0.00000 -0.00001 -0.00001 2.27783 A8 1.94999 0.00000 0.00000 0.00000 0.00000 1.94999 A9 2.00107 0.00000 0.00000 -0.00000 -0.00000 2.00107 A10 2.15832 -0.00000 -0.00000 0.00000 0.00000 2.15832 A11 2.12379 -0.00000 0.00000 0.00000 0.00000 2.12379 A12 1.92690 0.00000 0.00000 -0.00000 -0.00000 1.92689 A13 2.21214 -0.00000 -0.00000 -0.00000 -0.00000 2.21214 A14 2.14415 -0.00000 0.00000 0.00000 0.00000 2.14415 A15 1.92600 0.00000 0.00000 -0.00001 -0.00001 1.92600 A16 1.88853 0.00000 -0.00000 -0.00000 -0.00000 1.88853 A17 1.90492 -0.00000 -0.00000 0.00000 0.00000 1.90493 A18 1.96016 -0.00000 -0.00000 0.00000 0.00000 1.96016 A19 1.87680 0.00000 0.00000 0.00000 0.00000 1.87680 A20 1.90688 0.00000 0.00000 0.00000 0.00000 1.90688 A21 1.97487 0.00000 -0.00000 -0.00001 -0.00001 1.97486 A22 2.00860 -0.00000 -0.00000 -0.00001 -0.00001 2.00859 A23 2.00633 0.00000 -0.00000 -0.00000 -0.00000 2.00633 A24 2.11608 -0.00000 0.00000 0.00001 0.00001 2.11609 A25 2.10962 -0.00000 -0.00000 0.00001 0.00001 2.10963 A26 2.02926 0.00000 0.00000 -0.00000 -0.00000 2.02925 A27 2.16578 -0.00000 0.00000 -0.00001 -0.00001 2.16576 A28 1.94794 0.00000 0.00000 0.00000 0.00000 1.94794 A29 2.07592 0.00000 0.00000 0.00001 0.00001 2.07593 A30 2.09365 -0.00000 -0.00000 0.00000 -0.00000 2.09364 A31 2.09936 0.00000 -0.00000 0.00000 0.00000 2.09936 A32 2.08174 -0.00000 0.00000 0.00000 0.00000 2.08174 A33 2.10196 -0.00000 0.00000 -0.00000 -0.00000 2.10195 A34 2.10946 -0.00000 -0.00000 -0.00000 -0.00000 2.10946 A35 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A36 2.08154 0.00000 0.00000 -0.00000 0.00000 2.08154 A37 2.03166 0.00000 0.00000 0.00000 0.00000 2.03166 A38 2.06487 -0.00000 -0.00000 0.00000 0.00000 2.06487 A39 2.17064 -0.00000 -0.00000 -0.00000 -0.00000 2.17064 A40 2.13431 -0.00000 -0.00000 0.00000 0.00000 2.13431 A41 2.06297 0.00000 -0.00000 -0.00000 -0.00000 2.06297 A42 2.11820 -0.00000 -0.00000 0.00000 0.00000 2.11820 A43 2.09610 0.00000 0.00000 -0.00000 0.00000 2.09610 A44 2.19267 0.00000 0.00000 0.00000 0.00000 2.19267 A45 2.02851 -0.00000 -0.00000 -0.00001 -0.00001 2.02851 A46 2.13351 -0.00000 -0.00000 0.00001 0.00001 2.13352 A47 1.92954 0.00000 -0.00000 -0.00000 -0.00000 1.92954 A48 1.94413 -0.00000 0.00000 -0.00000 -0.00000 1.94413 A49 1.99225 0.00000 0.00000 -0.00000 -0.00000 1.99225 A50 2.19586 0.00000 0.00000 0.00000 0.00000 2.19586 A51 2.09498 -0.00000 -0.00000 -0.00000 -0.00000 2.09498 A52 1.93209 0.00000 0.00000 -0.00000 -0.00000 1.93209 A53 2.10284 -0.00000 -0.00000 -0.00000 -0.00000 2.10284 A54 2.24820 -0.00000 -0.00000 0.00000 0.00000 2.24820 A55 1.99670 -0.00000 -0.00000 -0.00000 -0.00000 1.99670 A56 2.07765 -0.00000 -0.00000 -0.00000 -0.00000 2.07765 A57 2.20879 0.00000 0.00000 0.00000 0.00000 2.20879 A58 2.11891 0.00000 0.00000 0.00000 0.00000 2.11891 A59 2.08757 -0.00000 -0.00000 -0.00000 -0.00000 2.08757 A60 2.07671 -0.00000 -0.00000 -0.00000 -0.00000 2.07671 A61 2.10775 0.00000 0.00000 0.00000 0.00000 2.10775 A62 2.10186 -0.00000 -0.00000 0.00000 0.00000 2.10186 A63 2.07351 0.00000 0.00000 -0.00000 -0.00000 2.07350 A64 2.08903 0.00000 0.00000 0.00000 0.00000 2.08904 A65 2.09974 0.00000 0.00000 -0.00000 -0.00000 2.09974 A66 2.09439 -0.00000 -0.00000 -0.00000 -0.00000 2.09439 A67 2.09604 -0.00000 -0.00000 -0.00000 -0.00000 2.09603 A68 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A69 2.09443 0.00000 0.00000 -0.00000 0.00000 2.09443 A70 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A71 2.09417 -0.00000 -0.00000 -0.00000 -0.00000 2.09417 A72 2.09970 0.00000 0.00000 -0.00000 -0.00000 2.09970 A73 2.10749 0.00000 0.00000 -0.00000 -0.00000 2.10749 A74 2.07889 -0.00000 -0.00000 0.00000 0.00000 2.07889 A75 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 A76 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 A77 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D2 3.13443 0.00000 0.00000 0.00001 0.00001 3.13444 D3 -0.00873 -0.00000 -0.00000 -0.00000 -0.00000 -0.00873 D4 3.12197 -0.00000 -0.00000 0.00001 0.00001 3.12198 D5 -0.84940 -0.00000 0.00001 -0.00006 -0.00005 -0.84945 D6 1.68805 -0.00000 0.00001 -0.00006 -0.00006 1.68800 D7 2.91111 0.00000 0.00001 -0.00007 -0.00006 2.91104 D8 -0.00816 0.00000 0.00000 0.00000 0.00000 -0.00816 D9 3.13411 0.00000 0.00000 0.00000 0.00000 3.13412 D10 0.00732 -0.00000 -0.00000 -0.00000 -0.00000 0.00732 D11 -3.13052 0.00000 0.00000 0.00001 0.00001 -3.13051 D12 -0.00058 0.00000 0.00000 -0.00000 -0.00000 -0.00058 D13 3.11970 0.00000 -0.00000 0.00001 0.00001 3.11972 D14 0.00553 -0.00000 -0.00000 0.00000 -0.00000 0.00553 D15 -3.13673 -0.00000 -0.00000 0.00000 -0.00000 -3.13673 D16 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00450 D17 3.13351 -0.00000 -0.00000 -0.00001 -0.00001 3.13350 D18 -3.12184 0.00000 0.00000 -0.00001 -0.00001 -3.12185 D19 0.01617 -0.00000 0.00000 -0.00002 -0.00002 0.01615 D20 -0.84255 -0.00000 -0.00001 0.00004 0.00003 -0.84252 D21 -2.99357 -0.00000 -0.00001 0.00005 0.00004 -2.99353 D22 1.21627 -0.00000 -0.00001 0.00005 0.00003 1.21631 D23 2.27261 -0.00000 -0.00001 0.00006 0.00005 2.27266 D24 0.12159 -0.00000 -0.00001 0.00007 0.00005 0.12165 D25 -1.95175 -0.00000 -0.00001 0.00006 0.00005 -1.95170 D26 -0.00443 -0.00000 -0.00000 0.00000 0.00000 -0.00443 D27 -3.13207 -0.00000 -0.00000 -0.00001 -0.00001 -3.13208 D28 -0.00259 -0.00000 -0.00000 -0.00000 -0.00000 -0.00259 D29 -3.13471 -0.00000 -0.00000 -0.00000 -0.00000 -3.13472 D30 1.17088 -0.00000 -0.00000 0.00003 0.00003 1.17091 D31 -1.32503 -0.00000 -0.00000 0.00004 0.00004 -1.32499 D32 -2.63034 -0.00000 -0.00000 0.00004 0.00003 -2.63030 D33 -3.00355 -0.00000 -0.00000 0.00003 0.00002 -3.00353 D34 0.78373 -0.00000 -0.00000 0.00003 0.00003 0.78376 D35 -0.52158 -0.00000 -0.00000 0.00003 0.00003 -0.52156 D36 -0.90515 -0.00000 -0.00000 0.00003 0.00003 -0.90512 D37 2.88213 -0.00000 -0.00000 0.00004 0.00004 2.88217 D38 1.57682 -0.00000 -0.00000 0.00003 0.00003 1.57685 D39 -0.03496 0.00000 0.00000 -0.00002 -0.00002 -0.03498 D40 -2.58470 0.00000 -0.00000 0.00001 0.00000 -2.58469 D41 2.44943 0.00000 -0.00000 -0.00003 -0.00003 2.44940 D42 -0.10030 0.00000 -0.00001 -0.00000 -0.00001 -0.10031 D43 0.07800 -0.00000 -0.00000 0.00002 0.00002 0.07802 D44 2.67106 -0.00000 0.00000 0.00001 0.00001 2.67106 D45 -2.39295 -0.00000 -0.00000 0.00001 0.00001 -2.39294 D46 0.20010 -0.00000 0.00000 0.00000 0.00001 0.20011 D47 -2.89968 0.00000 -0.00000 0.00005 0.00004 -2.89964 D48 0.25884 0.00000 -0.00001 0.00004 0.00004 0.25888 D49 -0.27818 0.00000 0.00000 0.00002 0.00002 -0.27816 D50 2.88034 0.00000 -0.00000 0.00002 0.00002 2.88036 D51 2.27673 -0.00000 -0.00000 0.00004 0.00004 2.27677 D52 -0.84793 -0.00000 -0.00000 0.00004 0.00004 -0.84790 D53 0.06502 0.00000 0.00000 -0.00005 -0.00005 0.06497 D54 3.09160 0.00000 0.00000 -0.00005 -0.00004 3.09156 D55 -2.50838 -0.00000 -0.00000 -0.00002 -0.00002 -2.50841 D56 0.51820 -0.00000 -0.00000 -0.00002 -0.00002 0.51818 D57 1.22660 -0.00000 0.00000 -0.00005 -0.00005 1.22654 D58 -2.03001 -0.00000 0.00000 -0.00005 -0.00005 -2.03005 D59 -0.22249 -0.00000 -0.00000 -0.00001 -0.00002 -0.22250 D60 -2.56454 -0.00000 0.00000 -0.00002 -0.00002 -2.56455 D61 2.28301 -0.00000 -0.00001 0.00002 0.00001 2.28302 D62 -0.05904 -0.00000 -0.00000 0.00001 0.00001 -0.05904 D63 3.13257 0.00000 0.00000 -0.00001 -0.00001 3.13256 D64 -0.20337 0.00000 0.00000 -0.00001 -0.00001 -0.20338 D65 -0.02615 0.00000 0.00000 -0.00001 -0.00000 -0.02616 D66 2.92109 0.00000 0.00000 -0.00001 -0.00001 2.92109 D67 -2.83580 -0.00000 -0.00000 -0.00000 -0.00000 -2.83580 D68 0.48865 -0.00000 -0.00000 0.00000 0.00000 0.48866 D69 0.49639 0.00000 -0.00000 0.00000 0.00000 0.49639 D70 -2.46234 0.00000 -0.00000 0.00001 0.00000 -2.46234 D71 -0.26150 0.00000 0.00000 -0.00000 -0.00000 -0.26150 D72 2.68490 0.00000 0.00000 -0.00001 -0.00001 2.68490 D73 2.76702 0.00000 0.00000 0.00002 0.00002 2.76704 D74 -0.25585 0.00000 0.00000 0.00001 0.00001 -0.25583 D75 -0.07124 -0.00000 -0.00001 -0.00005 -0.00006 -0.07130 D76 3.05465 -0.00000 -0.00001 -0.00004 -0.00005 3.05460 D77 1.26042 -0.00000 -0.00001 -0.00004 -0.00005 1.26038 D78 -1.89687 -0.00000 -0.00001 -0.00003 -0.00004 -1.89691 D79 -2.68650 -0.00000 -0.00001 -0.00003 -0.00005 -2.68654 D80 0.43940 -0.00000 -0.00001 -0.00003 -0.00004 0.43936 D81 0.00837 0.00000 0.00000 0.00000 0.00000 0.00837 D82 3.13965 0.00000 0.00000 0.00000 0.00001 3.13965 D83 -3.12118 0.00000 0.00000 -0.00001 -0.00001 -3.12118 D84 0.01011 0.00000 0.00000 -0.00000 -0.00000 0.01010 D85 -2.95282 -0.00000 0.00000 -0.00006 -0.00006 -2.95288 D86 0.18930 -0.00000 0.00000 -0.00006 -0.00006 0.18924 D87 0.19951 -0.00000 0.00000 -0.00006 -0.00006 0.19945 D88 -2.94155 -0.00000 0.00000 -0.00006 -0.00006 -2.94162 D89 -3.13219 -0.00000 -0.00000 -0.00000 -0.00000 -3.13219 D90 0.02199 -0.00000 -0.00000 -0.00000 -0.00001 0.02199 D91 0.00888 0.00000 0.00000 -0.00000 -0.00000 0.00888 D92 -3.12012 0.00000 0.00000 -0.00001 -0.00001 -3.12013 D93 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D94 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D95 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D96 3.13567 -0.00000 -0.00000 0.00000 0.00000 3.13567 D97 -0.00477 -0.00000 -0.00000 0.00000 0.00000 -0.00477 D98 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D99 3.12443 -0.00000 -0.00000 0.00001 0.00000 3.12443 D100 -0.01088 -0.00000 -0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 -0.00000 0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13395 -0.00000 -0.00000 0.00000 0.00000 3.13395 D104 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D105 0.00330 0.00000 0.00000 -0.00000 -0.00000 0.00330 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14146 -0.00000 -0.00000 0.00000 0.00000 3.14146 D108 -0.00186 0.00000 -0.00000 0.00000 0.00000 -0.00186 D109 0.00092 -0.00000 -0.00000 -0.00000 -0.00000 0.00092 D110 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 -0.00000 -0.00000 0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 0.00000 -0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000374 0.000006 NO RMS Displacement 0.000077 0.000004 NO Predicted change in Energy=-5.208701D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695266 5.257329 7.294700 2 9 0 -1.100790 8.022580 3.890873 3 9 0 3.912792 9.708375 3.997518 4 8 0 3.114913 5.640128 4.848056 5 1 0 3.295238 5.419619 3.912563 6 7 0 5.250519 7.453984 0.932579 7 7 0 4.383773 6.031134 2.448320 8 7 0 4.972019 7.081531 3.069437 9 7 0 2.056578 7.510315 8.469276 10 7 0 -0.504544 9.396271 15.391924 11 6 0 4.574656 6.304286 1.169922 12 6 0 5.477707 7.916566 2.150316 13 6 0 4.954538 7.172636 4.519331 14 6 0 3.552131 6.930098 5.046586 15 6 0 2.440536 8.033157 4.940787 16 6 0 1.079874 7.561339 4.598020 17 6 0 0.133646 8.438758 4.214193 18 6 0 0.374049 9.858563 4.381511 19 6 0 1.662478 10.257935 4.341324 20 6 0 2.679062 9.399432 4.452116 21 6 0 3.098825 7.552783 6.298604 22 6 0 2.318432 6.883484 7.359231 23 6 0 1.041565 5.476948 8.864636 24 6 0 1.332563 6.725917 9.338986 25 6 0 0.939181 7.282750 10.647964 26 6 0 0.403026 6.470698 11.655029 27 6 0 0.027881 7.009354 12.875164 28 6 0 0.191251 8.379803 13.107631 29 6 0 0.732505 9.200507 12.112323 30 6 0 1.102140 8.651011 10.894707 31 6 0 -0.193558 8.942244 14.371052 32 1 0 4.213493 5.650110 0.389901 33 1 0 5.989220 8.831480 2.408665 34 1 0 0.850607 6.506661 4.674693 35 1 0 -0.454864 10.488531 4.698775 36 1 0 3.738254 8.328421 6.707349 37 1 0 0.478282 4.686888 9.339055 38 1 0 0.285109 5.404514 11.496201 39 1 0 -0.385065 6.373640 13.649984 40 1 0 0.859634 10.261535 12.294775 41 1 0 1.521881 9.280132 10.119032 42 1 0 5.338647 8.148599 4.802757 43 1 0 5.601548 6.395952 4.935131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201018 0.000000 3 F 5.966628 5.290489 0.000000 4 O 2.854470 4.936033 4.232099 0.000000 5 H 3.745011 5.108908 4.333823 0.977900 0.000000 6 N 7.611945 7.029504 4.033069 4.814753 4.103909 7 N 5.595913 6.010594 4.017952 2.742558 1.924283 8 N 5.649573 6.199947 2.980538 2.947876 2.506872 9 N 2.566344 5.585084 5.317294 4.210809 5.164197 10 N 9.356016 11.598134 12.224678 11.763598 12.729016 11 C 6.848352 6.524323 4.474504 4.012559 3.153034 12 C 6.916870 6.805689 3.011926 4.247678 3.755453 13 C 4.689768 6.146898 2.790609 2.416788 2.488877 14 C 3.361565 4.917201 2.991562 1.376444 1.906187 15 C 3.715045 3.693700 2.421497 2.487966 2.935702 16 C 3.599897 2.338395 3.604967 2.809797 3.156685 17 C 4.695709 1.342226 3.992596 4.137882 4.381992 18 C 5.603895 2.405558 3.562682 5.052246 5.334555 19 C 5.807717 3.582648 2.341822 4.867288 5.124358 20 C 5.119098 4.061772 1.350628 3.805142 4.063213 21 C 2.869023 4.863604 3.256396 2.400542 3.206581 22 C 1.742665 5.001812 4.671521 2.913128 3.869958 23 C 1.714718 5.984000 7.059586 4.523087 5.441081 24 C 2.543110 6.106102 6.639572 4.952188 5.916467 25 C 3.989784 7.096979 7.678180 6.408662 7.374815 26 C 4.706869 8.059275 9.024327 7.374215 8.331593 27 C 6.082050 9.111421 10.059316 8.708559 9.671148 28 C 6.767723 9.313732 9.930213 9.180098 10.146266 29 C 6.299607 8.505335 8.730533 8.433371 9.386095 30 C 4.982864 7.368956 7.522566 7.048309 8.000120 31 C 8.198842 10.559498 11.182990 10.608365 11.574134 32 H 7.360163 6.791688 5.438275 4.591528 3.647666 33 H 7.421990 7.288312 2.757708 4.939332 4.600005 34 H 3.023031 2.592361 4.481799 2.430641 2.781857 35 H 6.223132 2.674105 4.491862 6.022675 6.354154 36 H 3.735022 5.607355 3.045968 3.327529 4.058106 37 H 2.446598 6.580501 8.095876 5.294295 6.157837 38 H 4.434277 8.161862 9.376222 7.229186 8.159208 39 H 6.779643 9.923281 11.079807 9.500622 10.453333 40 H 7.123280 8.915254 8.858455 9.049713 9.981874 41 H 4.918319 6.873849 6.585801 6.600801 7.521212 42 H 5.276689 6.504903 2.261498 3.352533 3.523535 43 H 4.703516 6.975509 3.834471 2.600424 2.705168 6 7 8 9 10 6 N 0.000000 7 N 2.252381 0.000000 8 N 2.186880 1.354678 0.000000 9 N 8.185733 6.622366 6.151578 0.000000 10 N 15.683299 14.239265 13.681902 7.618348 0.000000 11 C 1.354595 1.321117 2.090494 7.815101 15.415057 12 C 1.322301 2.200080 1.340816 7.197112 14.605377 13 C 3.609923 2.432670 1.452858 4.910628 12.367676 14 C 4.481521 2.872412 2.438880 3.779965 11.382646 15 C 4.929217 3.741211 3.288761 3.587621 10.943392 16 C 5.553491 4.228296 4.208988 3.992892 11.062808 17 C 6.158016 5.194087 5.153871 4.760821 11.236805 18 C 6.438718 5.870632 5.529446 5.005496 11.055082 19 C 5.688208 5.371662 4.760283 4.974407 11.293990 20 C 4.773290 4.273952 3.541485 4.482614 11.393628 21 C 5.782194 4.334881 3.762772 2.408298 9.953450 22 C 7.086922 5.395293 5.048077 1.301416 8.877356 23 C 9.194645 7.255797 7.183835 2.306760 7.768979 24 C 9.303125 7.567951 7.258054 1.376907 6.866135 25 C 10.630412 8.981421 8.587103 2.459074 5.390405 26 C 11.808300 10.040072 9.744804 3.736851 4.831878 27 C 13.042199 11.342389 10.981893 4.876312 3.509264 28 C 13.216854 11.692493 11.194043 5.074425 2.595252 29 C 12.183984 10.806000 10.209668 4.228677 3.510612 30 C 10.857528 9.432620 8.869841 2.845146 4.833405 31 C 14.575508 13.098781 12.564710 6.476457 1.159755 32 H 2.150322 2.100301 3.131173 8.566735 16.166456 33 H 2.149884 3.228152 2.129234 7.344533 14.527662 34 H 5.853210 4.203109 4.460198 4.106160 11.182366 35 H 7.479579 6.953082 6.611615 5.421605 10.748904 36 H 6.033204 4.881962 4.038727 2.569381 9.724375 37 H 10.054845 8.033810 8.076887 3.349519 7.731847 38 H 11.850980 9.952681 9.787229 4.090816 5.633324 39 H 13.952037 12.179344 11.880549 5.838954 3.490691 40 H 12.500468 11.281335 10.589192 4.861721 3.493136 41 H 10.081095 8.808305 8.150711 2.477872 5.650068 42 H 3.933005 3.307388 2.068199 4.962131 12.158537 43 H 4.154885 2.792901 2.084979 5.128235 12.475207 11 12 13 14 15 11 C 0.000000 12 C 2.091918 0.000000 13 C 3.480931 2.537591 0.000000 14 C 4.057798 3.615155 1.517751 0.000000 15 C 4.665071 4.126104 2.690414 1.569578 0.000000 16 C 5.054260 5.045630 3.894907 2.590701 1.480373 17 C 5.791902 5.752501 4.993713 3.828182 2.452386 18 C 6.371207 5.898890 5.311692 4.372463 2.813408 19 C 5.845503 4.983823 4.515353 3.891360 2.431947 20 C 4.893465 3.915302 3.184482 2.685750 1.470510 21 C 5.480895 4.795802 2.598845 1.469956 1.583594 22 C 6.613136 6.179083 3.885575 2.621548 2.680583 23 C 8.507400 8.409113 6.088382 4.795007 4.887527 24 C 8.799009 8.383128 6.045439 4.836617 4.720237 25 C 10.198400 9.654531 7.327712 6.190905 5.948869 26 C 11.285728 10.871177 8.492771 7.334809 7.188446 27 C 12.577081 12.064244 9.701472 8.585642 8.356040 28 C 12.885298 12.174726 9.894698 8.853113 8.478018 29 C 11.953508 11.108871 8.921398 7.939123 7.463980 30 C 10.589473 9.805579 7.594207 6.569971 6.133695 31 C 14.281615 13.511538 11.255701 10.248150 9.833350 32 H 1.080193 3.135941 4.463118 4.874473 5.434414 33 H 3.149950 1.079563 2.877020 4.063654 4.431943 34 H 5.117902 5.456223 4.160518 2.759680 2.220107 35 H 7.433491 6.950184 6.347361 5.370236 3.804048 36 H 5.954813 4.895086 2.757283 2.179010 2.211785 37 H 9.280679 9.332901 7.031753 5.736360 5.864531 38 H 11.217925 10.982670 8.579425 7.389071 7.384381 39 H 13.429654 12.999811 10.607478 9.477848 9.305274 40 H 12.378351 11.390150 9.314884 8.419279 7.845129 41 H 9.912703 9.000462 6.897922 5.947628 5.404914 42 H 4.145197 2.666199 1.086450 2.176198 2.903692 43 H 3.903807 3.175342 1.093046 2.120812 3.559841 16 17 18 19 20 16 C 0.000000 17 C 1.346304 0.000000 18 C 2.412944 1.449702 0.000000 19 C 2.770731 2.379684 1.349505 0.000000 20 C 2.440753 2.731052 2.351354 1.335195 0.000000 21 C 2.639739 3.731221 4.051699 3.634816 2.644963 22 C 3.101258 4.133211 4.636651 4.574381 3.861524 23 C 4.748702 5.587778 6.304168 6.610880 6.126795 24 C 4.820638 5.534866 5.942119 6.128673 5.730815 25 C 6.057989 6.586248 6.798722 7.010606 6.774664 26 C 7.172796 7.701420 8.023872 8.331847 8.101838 27 C 8.361967 8.778770 8.965487 9.276401 9.148168 28 C 8.594942 8.893821 8.852419 9.085155 9.063487 29 C 7.698850 7.957346 7.767044 7.897559 7.906164 30 C 6.390317 6.753689 6.664084 6.770747 6.674863 31 C 9.951919 10.174594 10.047524 10.284521 10.336647 32 H 5.583962 6.248753 6.955958 6.584335 5.737027 33 H 5.523424 6.140188 6.039632 4.948801 3.931337 34 H 1.082030 2.111657 3.398281 3.852575 3.429419 35 H 3.306664 2.186946 1.088400 2.159650 3.326931 36 H 3.479177 4.384200 4.366776 3.691876 2.712016 37 H 5.576899 6.360780 7.164798 7.577349 7.136784 38 H 7.271069 7.890325 8.394359 8.754719 8.444496 39 H 9.246336 9.673052 9.931039 10.292295 10.156036 40 H 8.159633 8.315371 7.938383 7.993870 8.096965 41 H 5.799241 6.123907 5.879732 5.861552 5.785088 42 H 4.303945 5.246202 5.267699 4.263383 2.959886 43 H 4.681593 5.881391 6.294673 5.548314 4.218426 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889207 2.423836 0.000000 24 C 3.612106 2.217250 1.367338 0.000000 25 C 4.863529 3.588525 2.540012 1.475885 0.000000 26 C 6.093400 4.721552 3.030109 2.508631 1.400382 27 C 7.278540 5.973942 4.411366 3.779826 2.421906 28 C 7.449886 6.309356 5.210817 4.270904 2.795154 29 C 6.489514 5.520475 4.950543 3.764978 2.421746 30 C 5.130012 4.135591 3.768227 2.485830 1.399849 31 C 8.828069 7.727498 6.622267 5.706385 4.230650 32 H 6.306776 7.326939 9.050539 9.462729 10.891028 33 H 5.012093 6.463550 8.798394 8.610877 9.787109 34 H 2.964109 3.082734 4.318842 4.694250 6.024128 35 H 4.879219 5.269304 6.686530 6.235682 6.900236 36 H 1.085153 2.128072 4.478495 3.909077 4.945370 37 H 4.932033 3.482943 1.080072 2.210755 2.943496 38 H 6.288646 4.841103 2.739088 2.738036 2.162195 39 H 8.220137 6.866033 5.073351 4.653928 3.404737 40 H 6.950207 6.156209 5.889926 4.632596 3.404626 41 H 4.479526 3.740978 4.033413 2.677373 2.146822 42 H 2.758507 4.154248 6.488567 6.216921 7.366915 43 H 3.075864 4.110085 6.089255 6.142235 7.427014 26 27 28 29 30 26 C 0.000000 27 C 1.385501 0.000000 28 C 2.408233 1.399594 0.000000 29 C 2.787387 2.424783 1.398981 0.000000 30 C 2.412595 2.787702 2.408382 1.386060 0.000000 31 C 3.720381 2.454135 1.435496 2.454822 3.721374 32 H 11.920408 13.238152 13.615077 12.733333 11.359440 33 H 11.057762 12.182171 12.177370 11.042201 9.794337 34 H 6.994762 8.256954 8.663594 7.911327 6.584078 35 H 8.078888 8.898936 8.693278 7.617713 6.647580 36 H 6.249353 7.317701 7.317614 6.245703 4.958541 37 H 2.924274 4.254500 5.284144 5.303621 4.303897 38 H 1.084380 2.131482 3.384946 3.871606 3.401335 39 H 2.147174 1.083975 2.156612 3.406543 3.871660 40 H 3.871461 3.406663 2.156012 1.084082 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609839 9.729639 9.773437 8.703609 7.437222 43 H 8.496308 9.720398 9.999837 9.115108 7.800417 31 32 33 34 35 31 C 0.000000 32 H 15.024408 0.000000 33 H 13.466169 4.165300 0.000000 34 H 10.051951 5.513813 6.078241 0.000000 35 H 9.798583 7.985629 7.036806 4.190481 0.000000 36 H 8.635292 6.878180 4.878381 3.973539 5.126665 37 H 6.624229 9.745100 9.776420 5.020604 7.487458 38 H 4.583604 11.783141 11.263405 6.933071 8.520552 39 H 2.674759 14.053471 13.154457 9.060929 9.851972 40 H 2.675943 13.199986 11.229108 8.494987 7.712241 41 H 4.597453 10.727434 8.922341 6.146835 5.894654 42 H 11.080949 5.194393 2.573179 4.780676 6.249069 43 H 11.362370 4.810623 3.530598 4.759362 7.313358 36 37 38 39 40 36 H 0.000000 37 H 5.551042 0.000000 38 H 6.588364 2.281574 0.000000 39 H 8.308015 4.708993 2.455020 0.000000 40 H 6.575919 6.321266 4.955649 4.301348 0.000000 41 H 4.178235 4.774448 4.294952 4.954973 2.477010 42 H 2.494206 7.495639 8.824423 10.685728 8.980890 43 H 3.216684 6.968738 8.502653 10.573017 9.570415 41 42 43 41 H 0.000000 42 H 6.641600 0.000000 43 H 7.199653 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248752 0.0642516 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8920115796 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8578944517 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-97198.chk" B after Tr= 0.000083 -0.000063 0.000036 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. B after Tr= 0.000055 -0.000046 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2294. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1874 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2294. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2825 1261. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001233 -0.000001152 0.000000131 2 9 -0.000000167 -0.000002234 0.000000023 3 9 -0.000000839 0.000001182 -0.000000484 4 8 0.000001583 0.000001160 -0.000000578 5 1 0.000001771 0.000000721 0.000000928 6 7 0.000001038 0.000003371 -0.000001096 7 7 0.000000749 0.000000416 0.000000591 8 7 0.000001292 0.000001473 -0.000000650 9 7 0.000000015 0.000000161 0.000000416 10 7 -0.000001583 -0.000001224 0.000000109 11 6 0.000001359 0.000001706 0.000002539 12 6 -0.000000923 0.000001204 -0.000000902 13 6 -0.000000244 0.000002219 -0.000000413 14 6 -0.000001220 -0.000001027 0.000000531 15 6 0.000000987 0.000001325 -0.000001503 16 6 -0.000000520 -0.000000416 0.000000229 17 6 -0.000000497 -0.000002513 0.000000037 18 6 -0.000001248 -0.000000776 -0.000000209 19 6 -0.000001637 0.000001054 -0.000000196 20 6 -0.000002217 -0.000001538 0.000001061 21 6 0.000001284 0.000000568 0.000000357 22 6 -0.000000110 0.000000294 0.000000160 23 6 0.000001682 -0.000000441 -0.000000668 24 6 0.000000593 -0.000000312 0.000000148 25 6 -0.000000097 -0.000000403 -0.000000086 26 6 0.000000918 -0.000001173 -0.000000541 27 6 -0.000000100 -0.000000778 0.000000635 28 6 -0.000000692 -0.000001376 -0.000000458 29 6 -0.000001220 -0.000000154 0.000000140 30 6 -0.000000964 -0.000001155 -0.000000278 31 6 -0.000001056 -0.000001431 -0.000000094 32 1 0.000001563 0.000001211 0.000000308 33 1 -0.000000594 0.000002170 0.000000211 34 1 0.000001012 -0.000000970 -0.000000248 35 1 -0.000001874 -0.000002042 -0.000000295 36 1 -0.000000582 0.000000977 0.000000174 37 1 0.000001903 -0.000000865 0.000000007 38 1 0.000001347 -0.000000899 0.000000101 39 1 0.000000629 -0.000001323 -0.000000085 40 1 -0.000001942 -0.000000824 -0.000000136 41 1 -0.000001170 -0.000000297 -0.000000143 42 1 -0.000000256 0.000002015 0.000000090 43 1 0.000000794 0.000002097 0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003371 RMS 0.000001096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001567 RMS 0.000000319 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 24 29 31 32 DE= 6.87D-11 DEPred=-5.21D-12 R=-1.32D+01 Trust test=-1.32D+01 RLast= 2.82D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00113 0.00222 0.00472 0.00651 0.00990 Eigenvalues --- 0.01123 0.01460 0.01495 0.01563 0.01802 Eigenvalues --- 0.01856 0.01872 0.01906 0.01932 0.02001 Eigenvalues --- 0.02098 0.02106 0.02152 0.02159 0.02187 Eigenvalues --- 0.02205 0.02212 0.02221 0.02237 0.02345 Eigenvalues --- 0.02405 0.02482 0.02534 0.02568 0.02619 Eigenvalues --- 0.02719 0.03386 0.04743 0.05296 0.05493 Eigenvalues --- 0.05680 0.05871 0.06414 0.06744 0.07028 Eigenvalues --- 0.07199 0.08028 0.09085 0.09462 0.11947 Eigenvalues --- 0.13308 0.14359 0.15769 0.15822 0.15921 Eigenvalues --- 0.15963 0.16000 0.16005 0.16007 0.16093 Eigenvalues --- 0.16401 0.17555 0.18760 0.19709 0.20534 Eigenvalues --- 0.21940 0.22180 0.22721 0.22941 0.23691 Eigenvalues --- 0.23869 0.24149 0.24384 0.24654 0.24833 Eigenvalues --- 0.25012 0.25021 0.25943 0.26169 0.26875 Eigenvalues --- 0.29106 0.29749 0.30274 0.30910 0.31961 Eigenvalues --- 0.32835 0.33303 0.34278 0.34785 0.34897 Eigenvalues --- 0.35074 0.35132 0.35256 0.35352 0.35370 Eigenvalues --- 0.35414 0.35441 0.35579 0.35630 0.35757 Eigenvalues --- 0.35966 0.36077 0.36132 0.40063 0.41972 Eigenvalues --- 0.42202 0.42529 0.43990 0.45814 0.46375 Eigenvalues --- 0.46638 0.47811 0.48203 0.48880 0.49978 Eigenvalues --- 0.50287 0.51338 0.51424 0.52151 0.53582 Eigenvalues --- 0.54614 0.56246 0.56833 0.57893 0.59919 Eigenvalues --- 0.64381 0.66042 1.28057 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.11562253D-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= 1.12714338D-03 Quartic linear search produced a step of -0.65160. Iteration 1 RMS(Cart)= 0.00009616 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 0.00000 0.00001 3.29317 R2 3.24035 -0.00000 -0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 -0.00000 -0.00000 0.00000 -0.00000 2.53644 R4 2.55232 0.00000 0.00000 0.00001 0.00001 2.55232 R5 1.84796 -0.00000 -0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 -0.00000 -0.00000 -0.00000 -0.00000 2.60110 R7 2.55981 0.00000 0.00000 0.00000 0.00001 2.55982 R8 2.49879 -0.00000 -0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 -0.00000 0.00000 -0.00000 0.00000 2.55997 R10 2.49655 -0.00000 -0.00000 -0.00000 -0.00000 2.49655 R11 2.53377 0.00000 0.00000 -0.00000 0.00000 2.53378 R12 2.74550 -0.00000 -0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R14 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 0.00000 0.00000 0.00000 0.00000 2.19162 R16 2.04127 -0.00000 -0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 -0.00000 -0.00000 0.00000 -0.00000 2.04008 R18 2.86813 0.00000 0.00000 0.00000 0.00000 2.86814 R19 2.05309 0.00000 -0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 0.00000 -0.00000 0.00000 0.00000 2.06556 R21 2.96607 0.00000 -0.00000 -0.00001 -0.00001 2.96606 R22 2.77782 -0.00000 -0.00000 -0.00001 -0.00001 2.77781 R23 2.79750 0.00000 0.00000 -0.00001 -0.00001 2.79749 R24 2.77886 -0.00000 -0.00000 -0.00001 -0.00002 2.77884 R25 2.99256 0.00000 0.00000 0.00004 0.00004 2.99260 R26 2.54415 -0.00000 -0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 -0.00000 -0.00000 0.00000 -0.00000 2.04474 R28 2.73954 0.00000 0.00000 -0.00000 -0.00000 2.73954 R29 2.55019 0.00000 -0.00000 0.00001 0.00001 2.55020 R30 2.05678 -0.00000 -0.00000 0.00000 0.00000 2.05678 R31 2.52315 0.00000 0.00000 0.00001 0.00001 2.52316 R32 2.79137 0.00000 0.00000 -0.00001 -0.00000 2.79136 R33 2.05064 -0.00000 -0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 0.00000 -0.00000 0.00000 0.00000 2.58389 R35 2.04104 -0.00000 -0.00000 0.00000 -0.00000 2.04104 R36 2.78902 0.00000 -0.00000 0.00000 -0.00000 2.78902 R37 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R38 2.64533 -0.00000 0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04918 -0.00000 -0.00000 0.00000 -0.00000 2.04918 R41 2.64485 -0.00000 -0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 -0.00000 -0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 0.00000 0.00000 -0.00000 0.00000 2.64369 R44 2.71269 0.00000 -0.00000 0.00000 0.00000 2.71270 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 0.00000 -0.00000 0.00000 0.00000 2.04724 A1 1.55370 -0.00000 -0.00000 -0.00000 -0.00000 1.55370 A2 1.86579 -0.00000 0.00000 0.00001 0.00001 1.86580 A3 1.79393 -0.00000 -0.00000 -0.00001 -0.00001 1.79391 A4 1.79324 -0.00000 -0.00000 -0.00001 -0.00001 1.79323 A5 1.90961 0.00000 0.00000 0.00000 0.00000 1.90961 A6 2.09550 -0.00000 -0.00000 -0.00001 -0.00002 2.09549 A7 2.27783 0.00000 0.00000 0.00001 0.00001 2.27784 A8 1.94999 -0.00000 -0.00000 -0.00000 -0.00000 1.94999 A9 2.00107 0.00000 0.00000 0.00001 0.00001 2.00108 A10 2.15832 -0.00000 -0.00000 -0.00001 -0.00001 2.15831 A11 2.12379 -0.00000 -0.00000 -0.00000 -0.00000 2.12379 A12 1.92689 0.00000 0.00000 0.00000 0.00001 1.92690 A13 2.21214 -0.00000 0.00000 -0.00000 -0.00000 2.21214 A14 2.14415 -0.00000 -0.00000 -0.00000 -0.00001 2.14414 A15 1.92600 0.00000 0.00000 0.00000 0.00001 1.92601 A16 1.88853 -0.00000 0.00000 0.00000 0.00000 1.88854 A17 1.90493 -0.00000 -0.00000 -0.00001 -0.00001 1.90492 A18 1.96016 -0.00000 -0.00000 -0.00000 -0.00000 1.96016 A19 1.87680 -0.00000 -0.00000 0.00000 0.00000 1.87680 A20 1.90688 0.00000 -0.00000 0.00000 -0.00000 1.90688 A21 1.97486 0.00000 0.00000 0.00000 0.00001 1.97487 A22 2.00859 0.00000 0.00000 -0.00000 0.00000 2.00859 A23 2.00633 0.00000 0.00000 -0.00000 -0.00000 2.00632 A24 2.11609 -0.00000 -0.00000 -0.00001 -0.00001 2.11608 A25 2.10963 -0.00000 -0.00001 -0.00000 -0.00001 2.10962 A26 2.02925 -0.00000 0.00000 0.00001 0.00001 2.02927 A27 2.16576 0.00000 0.00001 0.00002 0.00003 2.16579 A28 1.94794 -0.00000 -0.00000 0.00001 0.00000 1.94795 A29 2.07593 -0.00000 -0.00001 -0.00001 -0.00002 2.07592 A30 2.09364 0.00000 0.00000 -0.00003 -0.00003 2.09361 A31 2.09936 0.00000 -0.00000 -0.00001 -0.00001 2.09936 A32 2.08174 -0.00000 -0.00000 0.00000 -0.00000 2.08174 A33 2.10195 0.00000 0.00000 0.00001 0.00001 2.10196 A34 2.10946 0.00000 0.00000 -0.00000 0.00000 2.10946 A35 2.07600 -0.00000 -0.00000 -0.00000 -0.00000 2.07600 A36 2.08154 0.00000 -0.00000 0.00000 0.00000 2.08154 A37 2.03166 0.00000 -0.00000 0.00002 0.00002 2.03168 A38 2.06487 -0.00000 -0.00000 -0.00001 -0.00001 2.06486 A39 2.17064 0.00000 0.00000 -0.00001 -0.00001 2.17063 A40 2.13431 -0.00000 -0.00000 -0.00003 -0.00004 2.13428 A41 2.06297 -0.00000 0.00000 -0.00001 -0.00001 2.06297 A42 2.11820 -0.00000 -0.00000 -0.00001 -0.00001 2.11819 A43 2.09610 0.00000 -0.00000 0.00002 0.00002 2.09612 A44 2.19267 -0.00000 -0.00000 0.00001 0.00001 2.19268 A45 2.02851 0.00000 0.00000 0.00001 0.00001 2.02851 A46 2.13352 0.00000 -0.00000 -0.00001 -0.00001 2.13351 A47 1.92954 -0.00000 0.00000 -0.00001 -0.00001 1.92953 A48 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A49 1.99225 0.00000 0.00000 0.00000 0.00000 1.99225 A50 2.19586 -0.00000 -0.00000 0.00000 0.00000 2.19586 A51 2.09498 -0.00000 0.00000 -0.00001 -0.00000 2.09498 A52 1.93209 0.00000 0.00000 0.00001 0.00001 1.93209 A53 2.10284 -0.00000 0.00000 -0.00000 -0.00000 2.10284 A54 2.24820 -0.00000 -0.00000 -0.00000 -0.00001 2.24820 A55 1.99670 -0.00000 0.00000 -0.00000 -0.00000 1.99670 A56 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A57 2.20879 0.00000 -0.00000 0.00000 0.00000 2.20879 A58 2.11891 0.00000 -0.00000 0.00000 0.00000 2.11891 A59 2.08757 -0.00000 0.00000 -0.00000 -0.00000 2.08757 A60 2.07671 -0.00000 0.00000 -0.00000 -0.00000 2.07671 A61 2.10775 0.00000 -0.00000 -0.00000 -0.00000 2.10775 A62 2.10186 0.00000 -0.00000 -0.00000 -0.00000 2.10186 A63 2.07350 -0.00000 0.00000 0.00000 0.00000 2.07351 A64 2.08904 -0.00000 -0.00000 0.00000 -0.00000 2.08904 A65 2.09974 0.00000 0.00000 -0.00000 0.00000 2.09974 A66 2.09439 -0.00000 0.00000 -0.00000 0.00000 2.09439 A67 2.09603 0.00000 0.00000 0.00000 0.00000 2.09604 A68 2.09272 -0.00000 -0.00000 -0.00000 -0.00000 2.09272 A69 2.09443 0.00000 -0.00000 0.00000 0.00000 2.09443 A70 2.08932 -0.00000 -0.00000 -0.00000 -0.00000 2.08932 A71 2.09417 0.00000 0.00000 -0.00000 0.00000 2.09417 A72 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A73 2.10749 0.00000 0.00000 0.00000 0.00000 2.10749 A74 2.07889 -0.00000 -0.00000 -0.00000 -0.00000 2.07889 A75 2.09681 -0.00000 -0.00000 -0.00000 -0.00000 2.09680 A76 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 A77 3.14162 -0.00000 -0.00000 0.00000 0.00000 3.14162 D1 0.00773 0.00000 -0.00000 0.00000 0.00000 0.00774 D2 3.13444 -0.00000 -0.00001 0.00001 0.00000 3.13444 D3 -0.00873 -0.00000 0.00000 -0.00000 -0.00000 -0.00873 D4 3.12198 -0.00000 -0.00000 -0.00000 -0.00001 3.12197 D5 -0.84945 0.00000 0.00004 0.00009 0.00012 -0.84933 D6 1.68800 0.00000 0.00004 0.00007 0.00011 1.68811 D7 2.91104 0.00000 0.00004 0.00009 0.00013 2.91118 D8 -0.00816 0.00000 -0.00000 0.00000 0.00000 -0.00815 D9 3.13412 0.00000 -0.00000 0.00000 0.00000 3.13412 D10 0.00732 -0.00000 0.00000 0.00000 0.00000 0.00732 D11 -3.13051 -0.00000 -0.00001 -0.00001 -0.00001 -3.13052 D12 -0.00058 0.00000 0.00000 0.00001 0.00001 -0.00057 D13 3.11972 -0.00000 -0.00001 -0.00002 -0.00002 3.11969 D14 0.00553 -0.00000 0.00000 -0.00001 -0.00001 0.00552 D15 -3.13673 0.00000 0.00000 -0.00000 -0.00000 -3.13673 D16 -0.00450 0.00000 -0.00000 -0.00001 -0.00001 -0.00451 D17 3.13350 0.00000 0.00001 0.00000 0.00001 3.13351 D18 -3.12185 0.00000 0.00001 0.00002 0.00003 -3.12182 D19 0.01615 0.00000 0.00001 0.00003 0.00004 0.01619 D20 -0.84252 -0.00000 -0.00002 -0.00011 -0.00013 -0.84265 D21 -2.99353 -0.00000 -0.00002 -0.00011 -0.00013 -2.99366 D22 1.21631 -0.00000 -0.00002 -0.00011 -0.00013 1.21618 D23 2.27266 -0.00000 -0.00003 -0.00014 -0.00017 2.27248 D24 0.12165 -0.00000 -0.00003 -0.00014 -0.00017 0.12147 D25 -1.95170 -0.00000 -0.00003 -0.00014 -0.00017 -1.95188 D26 -0.00443 -0.00000 -0.00000 -0.00000 -0.00000 -0.00443 D27 -3.13208 0.00000 0.00001 -0.00001 -0.00000 -3.13208 D28 -0.00259 0.00000 0.00000 -0.00000 -0.00000 -0.00260 D29 -3.13472 0.00000 0.00000 -0.00000 0.00000 -3.13471 D30 1.17091 -0.00000 -0.00002 -0.00003 -0.00005 1.17086 D31 -1.32499 -0.00000 -0.00002 -0.00002 -0.00004 -1.32503 D32 -2.63030 -0.00000 -0.00002 -0.00004 -0.00006 -2.63036 D33 -3.00353 0.00000 -0.00002 -0.00003 -0.00004 -3.00357 D34 0.78376 -0.00000 -0.00002 -0.00002 -0.00004 0.78372 D35 -0.52156 0.00000 -0.00002 -0.00003 -0.00005 -0.52161 D36 -0.90512 -0.00000 -0.00002 -0.00003 -0.00004 -0.90517 D37 2.88217 -0.00000 -0.00002 -0.00002 -0.00004 2.88213 D38 1.57685 -0.00000 -0.00002 -0.00003 -0.00005 1.57680 D39 -0.03498 0.00000 0.00001 0.00002 0.00003 -0.03495 D40 -2.58469 -0.00000 -0.00000 -0.00005 -0.00005 -2.58475 D41 2.44940 0.00000 0.00002 0.00001 0.00003 2.44943 D42 -0.10031 0.00000 0.00000 -0.00006 -0.00006 -0.10037 D43 0.07802 -0.00000 -0.00001 -0.00002 -0.00003 0.07799 D44 2.67106 -0.00000 -0.00001 0.00001 0.00001 2.67107 D45 -2.39294 -0.00000 -0.00001 -0.00002 -0.00003 -2.39297 D46 0.20011 -0.00000 -0.00000 0.00002 0.00001 0.20012 D47 -2.89964 -0.00000 -0.00003 -0.00006 -0.00009 -2.89973 D48 0.25888 -0.00000 -0.00003 -0.00007 -0.00010 0.25878 D49 -0.27816 0.00000 -0.00001 0.00001 -0.00000 -0.27817 D50 2.88036 0.00000 -0.00001 -0.00000 -0.00001 2.88035 D51 2.27677 0.00000 -0.00002 -0.00005 -0.00008 2.27669 D52 -0.84790 -0.00000 -0.00002 -0.00006 -0.00009 -0.84798 D53 0.06497 0.00000 0.00003 0.00005 0.00008 0.06505 D54 3.09156 0.00000 0.00003 0.00006 0.00009 3.09165 D55 -2.50841 0.00000 0.00002 -0.00002 -0.00001 -2.50841 D56 0.51818 -0.00000 0.00001 -0.00001 0.00001 0.51819 D57 1.22654 0.00000 0.00003 0.00003 0.00006 1.22661 D58 -2.03005 0.00000 0.00003 0.00005 0.00008 -2.02998 D59 -0.22250 0.00000 0.00001 0.00000 0.00001 -0.22249 D60 -2.56455 0.00000 0.00001 0.00002 0.00003 -2.56452 D61 2.28302 -0.00000 -0.00001 -0.00005 -0.00005 2.28296 D62 -0.05904 -0.00000 -0.00001 -0.00003 -0.00004 -0.05907 D63 3.13256 0.00000 0.00000 0.00001 0.00001 3.13257 D64 -0.20338 0.00000 0.00001 0.00001 0.00001 -0.20337 D65 -0.02616 0.00000 0.00000 0.00002 0.00002 -0.02614 D66 2.92109 0.00000 0.00000 0.00002 0.00002 2.92111 D67 -2.83580 -0.00000 0.00000 -0.00001 -0.00001 -2.83581 D68 0.48866 -0.00000 -0.00000 -0.00003 -0.00003 0.48863 D69 0.49639 -0.00000 -0.00000 -0.00001 -0.00001 0.49638 D70 -2.46234 -0.00000 -0.00000 -0.00003 -0.00003 -2.46237 D71 -0.26150 0.00000 0.00000 0.00001 0.00001 -0.26149 D72 2.68490 -0.00000 0.00000 0.00003 0.00003 2.68493 D73 2.76704 -0.00000 -0.00001 0.00002 0.00001 2.76705 D74 -0.25583 -0.00000 -0.00001 0.00000 -0.00001 -0.25584 D75 -0.07130 0.00000 0.00004 -0.00005 -0.00001 -0.07131 D76 3.05460 0.00000 0.00003 -0.00004 -0.00001 3.05459 D77 1.26038 0.00000 0.00003 -0.00006 -0.00003 1.26035 D78 -1.89691 -0.00000 0.00002 -0.00005 -0.00003 -1.89694 D79 -2.68654 -0.00000 0.00003 -0.00008 -0.00005 -2.68660 D80 0.43936 -0.00000 0.00002 -0.00008 -0.00005 0.43931 D81 0.00837 0.00000 -0.00000 0.00000 0.00000 0.00837 D82 3.13965 0.00000 -0.00000 0.00000 -0.00000 3.13965 D83 -3.12118 0.00000 0.00000 0.00000 0.00001 -3.12118 D84 0.01010 0.00000 0.00000 0.00000 0.00000 0.01010 D85 -2.95288 0.00000 0.00004 0.00005 0.00009 -2.95279 D86 0.18924 0.00000 0.00004 0.00004 0.00008 0.18932 D87 0.19945 0.00000 0.00004 0.00005 0.00009 0.19954 D88 -2.94162 0.00000 0.00004 0.00004 0.00008 -2.94153 D89 -3.13219 -0.00000 0.00000 -0.00000 -0.00000 -3.13220 D90 0.02199 -0.00000 0.00000 -0.00000 0.00000 0.02199 D91 0.00888 0.00000 0.00000 0.00000 0.00001 0.00888 D92 -3.12013 0.00000 0.00000 0.00001 0.00001 -3.12012 D93 3.13415 0.00000 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-0.00000 0.00000 -0.00001 -0.00000 -3.13895 D112 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000500 0.000006 NO RMS Displacement 0.000096 0.000004 NO Predicted change in Energy=-4.100587D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695174 5.257356 7.294638 2 9 0 -1.100816 8.022673 3.890970 3 9 0 3.912783 9.708422 3.997543 4 8 0 3.114908 5.640139 4.848027 5 1 0 3.295337 5.419583 3.912566 6 7 0 5.250467 7.453920 0.932559 7 7 0 4.383973 6.030978 2.448370 8 7 0 4.972055 7.081496 3.069437 9 7 0 2.056575 7.510312 8.469256 10 7 0 -0.504477 9.396240 15.391939 11 6 0 4.574800 6.304116 1.169963 12 6 0 5.477587 7.916583 2.150277 13 6 0 4.954538 7.172655 4.519324 14 6 0 3.552126 6.930105 5.046566 15 6 0 2.440543 8.033168 4.940750 16 6 0 1.079872 7.561373 4.598001 17 6 0 0.133637 8.438821 4.214262 18 6 0 0.374060 9.858615 4.381646 19 6 0 1.662489 10.258003 4.341444 20 6 0 2.679058 9.399462 4.452154 21 6 0 3.098826 7.552777 6.298590 22 6 0 2.318405 6.883488 7.359200 23 6 0 1.041477 5.476981 8.864572 24 6 0 1.332526 6.725929 9.338948 25 6 0 0.939159 7.282754 10.647934 26 6 0 0.403063 6.470688 11.655017 27 6 0 0.027934 7.009336 12.875163 28 6 0 0.191270 8.379790 13.107622 29 6 0 0.732469 9.200508 12.112295 30 6 0 1.102082 8.651019 10.894669 31 6 0 -0.193514 8.942220 14.371056 32 1 0 4.213740 5.649851 0.389970 33 1 0 5.988955 8.831587 2.408590 34 1 0 0.850612 6.506688 4.674610 35 1 0 -0.454850 10.488569 4.698948 36 1 0 3.738246 8.328418 6.707342 37 1 0 0.478154 4.686941 9.338976 38 1 0 0.285183 5.404498 11.496199 39 1 0 -0.384965 6.373612 13.649999 40 1 0 0.859575 10.261540 12.294743 41 1 0 1.521785 9.280150 10.118980 42 1 0 5.338620 8.148635 4.802728 43 1 0 5.601560 6.395998 4.935159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200913 0.000000 3 F 5.966625 5.290489 0.000000 4 O 2.854483 4.936066 4.232121 0.000000 5 H 3.745030 5.109080 4.333889 0.977899 0.000000 6 N 7.611902 7.029543 4.033151 4.814697 4.103840 7 N 5.595931 6.010894 4.018153 2.742559 1.924266 8 N 5.649580 6.200039 2.980634 2.947861 2.506831 9 N 2.566350 5.585009 5.317274 4.210809 5.164213 10 N 9.356020 11.598043 12.224643 11.763602 12.729037 11 C 6.848328 6.524563 4.474681 4.012518 3.152982 12 C 6.916834 6.805634 3.011925 4.247623 3.755381 13 C 4.689796 6.146924 2.790632 2.416793 2.488847 14 C 3.361575 4.917212 2.991582 1.376441 1.906193 15 C 3.715037 3.693694 2.421488 2.487962 2.935756 16 C 3.599853 2.338395 3.604962 2.809809 3.156798 17 C 4.695618 1.342226 3.992593 4.137905 4.382142 18 C 5.603789 2.405557 3.562675 5.052257 5.334688 19 C 5.807658 3.582664 2.341822 4.867321 5.124493 20 C 5.119061 4.061763 1.350631 3.805153 4.063298 21 C 2.869025 4.863581 3.256401 2.400536 3.206593 22 C 1.742668 5.001743 4.671512 2.913130 3.869974 23 C 1.714715 5.983869 7.059565 4.523093 5.441097 24 C 2.543114 6.105994 6.639548 4.952192 5.916485 25 C 3.989786 7.096869 7.678151 6.408666 7.374833 26 C 4.706871 8.059203 9.024299 7.374214 8.331604 27 C 6.082054 9.111348 10.059286 8.708560 9.671162 28 C 6.767725 9.313629 9.930179 9.180101 10.146285 29 C 6.299609 8.505200 8.730497 8.433377 9.386120 30 C 4.982864 7.368811 7.522531 7.048315 8.000144 31 C 8.198846 10.559402 11.182956 10.608369 11.574155 32 H 7.360141 6.792039 5.438489 4.591492 3.647626 33 H 7.421937 7.288117 2.757554 4.939265 4.599923 34 H 3.023022 2.592368 4.481786 2.430642 2.781940 35 H 6.223006 2.674088 4.491861 6.022680 6.354284 36 H 3.735034 5.607313 3.045962 3.327529 4.058110 37 H 2.446595 6.580351 8.095854 5.294306 6.157857 38 H 4.434280 8.161822 9.376197 7.229181 8.159212 39 H 6.779648 9.923230 11.079779 9.500622 10.453344 40 H 7.123281 8.915103 8.858416 9.049721 9.981902 41 H 4.918317 6.873674 6.585763 6.600808 7.521239 42 H 5.276723 6.504883 2.261475 3.352536 3.523509 43 H 4.703562 6.975546 3.834481 2.600452 2.705132 6 7 8 9 10 6 N 0.000000 7 N 2.252390 0.000000 8 N 2.186884 1.354678 0.000000 9 N 8.185715 6.622407 6.151581 0.000000 10 N 15.683292 14.239308 13.681904 7.618350 0.000000 11 C 1.354598 1.321115 2.090486 7.815116 15.415086 12 C 1.322300 2.200081 1.340816 7.197074 14.605344 13 C 3.609927 2.432657 1.452856 4.910617 12.367656 14 C 4.481496 2.872460 2.438885 3.779962 11.382644 15 C 4.929178 3.741342 3.288775 3.587640 10.943421 16 C 5.553456 4.228487 4.209023 3.992890 11.062820 17 C 6.158049 5.194366 5.153954 4.760755 11.236738 18 C 6.438797 5.870925 5.529542 5.005391 11.054961 19 C 5.688318 5.371959 4.760401 4.974328 11.293884 20 C 4.773346 4.274175 3.541569 4.482574 11.393585 21 C 5.782182 4.334936 3.762781 2.408294 9.953449 22 C 7.086896 5.395330 5.048082 1.301417 8.877358 23 C 9.194603 7.255814 7.183836 2.306758 7.768982 24 C 9.303098 7.567982 7.258056 1.376906 6.866137 25 C 10.630390 8.981455 8.587105 2.459073 5.390407 26 C 11.808268 10.040087 9.744792 3.736844 4.831880 27 C 13.042174 11.342410 10.981885 4.876308 3.509264 28 C 13.216840 11.692532 11.194044 5.074425 2.595253 29 C 12.183981 10.806056 10.209681 4.228683 3.510614 30 C 10.857522 9.432676 8.869856 2.845153 4.833407 31 C 14.575500 13.098823 12.564712 6.476458 1.159756 32 H 2.150319 2.100297 3.131165 8.566770 16.166511 33 H 2.149883 3.228152 2.129231 7.344458 14.527589 34 H 5.853113 4.203223 4.460188 4.106208 11.182438 35 H 7.479668 6.953375 6.611713 5.421484 10.748753 36 H 6.033215 4.882012 4.038744 2.569368 9.724359 37 H 10.054800 8.033822 8.076890 3.349515 7.731845 38 H 11.850935 9.952676 9.787206 4.090803 5.633326 39 H 13.952005 12.179354 11.880533 5.838947 3.490690 40 H 12.500475 11.281404 10.589213 4.861729 3.493137 41 H 10.081097 8.808376 8.150736 2.477885 5.650071 42 H 3.933015 3.307389 2.068200 4.962127 12.158523 43 H 4.154910 2.792826 2.084971 5.128202 12.475151 11 12 13 14 15 11 C 0.000000 12 C 2.091910 0.000000 13 C 3.480917 2.537596 0.000000 14 C 4.057805 3.615112 1.517753 0.000000 15 C 4.665138 4.126011 2.690400 1.569573 0.000000 16 C 5.054371 5.045535 3.894911 2.590704 1.480370 17 C 5.792120 5.752441 4.993729 3.828187 2.452378 18 C 6.371466 5.898855 5.311697 4.372458 2.813398 19 C 5.845773 4.983817 4.515374 3.891378 2.431959 20 C 4.893647 3.915270 3.184493 2.685758 1.470501 21 C 5.480918 4.795765 2.598836 1.469953 1.583616 22 C 6.613142 6.179045 3.885577 2.621548 2.680593 23 C 8.507381 8.409072 6.088393 4.795007 4.887521 24 C 8.799011 8.383090 6.045438 4.836616 4.720246 25 C 10.198410 9.654494 7.327705 6.190903 5.948885 26 C 11.285721 10.871132 8.492750 7.334800 7.188467 27 C 12.577084 12.064203 9.701450 8.585635 8.356065 28 C 12.885319 12.174691 9.894683 8.853109 8.478040 29 C 11.953545 11.108844 8.921394 7.939126 7.463998 30 C 10.589505 9.805551 7.594208 6.569974 6.133707 31 C 14.281641 13.511505 11.255684 10.248148 9.833377 32 H 1.080193 3.135931 4.463102 4.874493 5.434522 33 H 3.149943 1.079563 2.877026 4.063581 4.431765 34 H 5.117926 5.456094 4.160509 2.759676 2.220102 35 H 7.433758 6.950155 6.347364 5.370229 3.804046 36 H 5.954846 4.895075 2.757277 2.179012 2.211799 37 H 9.280654 9.332862 7.031773 5.736364 5.864520 38 H 11.217900 10.982617 8.579396 7.389056 7.384402 39 H 13.429646 12.999765 10.607450 9.477839 9.305302 40 H 12.378401 11.390129 9.314884 8.419284 7.845145 41 H 9.912749 9.000440 6.897933 5.947636 5.404919 42 H 4.145196 2.666206 1.086450 2.176197 2.903658 43 H 3.903765 3.175392 1.093047 2.120816 3.559829 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412944 1.449701 0.000000 19 C 2.770754 2.379703 1.349510 0.000000 20 C 2.440745 2.731043 2.351342 1.335201 0.000000 21 C 2.639744 3.731198 4.051656 3.634795 2.644953 22 C 3.101243 4.133147 4.636559 4.574322 3.861490 23 C 4.748662 5.587669 6.304029 6.610788 6.126741 24 C 4.820621 5.534775 5.941988 6.128579 5.730766 25 C 6.057980 6.586159 6.798586 7.010502 6.774614 26 C 7.172806 7.701362 8.023766 8.331763 8.101797 27 C 8.361981 8.778713 8.965379 9.276312 9.148127 28 C 8.594944 8.893742 8.852287 9.085045 9.063439 29 C 7.698836 7.957242 7.766885 7.897428 7.906108 30 C 6.390293 6.753573 6.663916 6.770614 6.674804 31 C 9.951927 10.174522 10.047400 10.284414 10.336603 32 H 5.584136 6.249065 6.956315 6.584686 5.737262 33 H 5.523230 6.139990 6.039436 4.948626 3.931165 34 H 1.082030 2.111660 3.398285 3.852597 3.429408 35 H 3.306666 2.186940 1.088400 2.159652 3.326927 36 H 3.479171 4.384159 4.366706 3.691821 2.711990 37 H 5.576851 6.360659 7.164647 7.577250 7.136726 38 H 7.271092 7.890290 8.394279 8.754656 8.444462 39 H 9.246361 9.673012 9.930948 10.292219 10.156001 40 H 8.159612 8.315254 7.938210 7.993726 8.096906 41 H 5.799197 6.123763 5.879532 5.861393 5.785018 42 H 4.303920 5.246175 5.267656 4.263350 2.959855 43 H 4.681606 5.881411 6.294668 5.548320 4.218425 21 22 23 24 25 21 C 0.000000 22 C 1.477124 0.000000 23 C 3.889200 2.423830 0.000000 24 C 3.612101 2.217248 1.367338 0.000000 25 C 4.863525 3.588525 2.540013 1.475885 0.000000 26 C 6.093388 4.721545 3.030117 2.508630 1.400381 27 C 7.278531 5.973939 4.411374 3.779827 2.421907 28 C 7.449882 6.309356 5.210818 4.270904 2.795154 29 C 6.489517 5.520479 4.950540 3.764979 2.421747 30 C 5.130016 4.135595 3.768220 2.485828 1.399848 31 C 8.828067 7.727500 6.622270 5.706387 4.230652 32 H 6.306818 7.326959 9.050526 9.462746 10.891056 33 H 5.012016 6.463480 8.798331 8.610808 9.787039 34 H 2.964132 3.082761 4.318855 4.694290 6.024178 35 H 4.879174 5.269202 6.686362 6.235525 6.900069 36 H 1.085153 2.128071 4.478492 3.909068 4.945358 37 H 4.932026 3.482938 1.080072 2.210752 2.943492 38 H 6.288627 4.841091 2.739105 2.738035 2.162193 39 H 8.220124 6.866028 5.073362 4.653930 3.404737 40 H 6.950215 6.156217 5.889920 4.632596 3.404626 41 H 4.479538 3.740986 4.033401 2.677370 2.146820 42 H 2.758501 4.154256 6.488586 6.216927 7.366916 43 H 3.075835 4.110076 6.089272 6.142220 7.426986 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408233 1.399592 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412593 2.787701 2.408382 1.386062 0.000000 31 C 3.720382 2.454134 1.435498 2.454824 3.721376 32 H 11.920417 13.238173 13.615120 12.733395 11.359495 33 H 11.057688 12.182099 12.177297 11.042131 9.794267 34 H 6.994833 8.257029 8.663655 7.911371 6.584111 35 H 8.078755 8.898800 8.693113 7.617516 6.647374 36 H 6.249328 7.317677 7.317599 6.245699 4.958542 37 H 2.924285 4.254508 5.284140 5.303609 4.303881 38 H 1.084380 2.131484 3.384947 3.871606 3.401333 39 H 2.147176 1.083975 2.156611 3.406543 3.871658 40 H 3.871462 3.406662 2.156012 1.084081 2.147741 41 H 3.391758 3.871011 3.393066 2.145383 1.083350 42 H 8.609826 9.729625 9.773428 8.703611 7.437230 43 H 8.496261 9.720347 9.999791 9.115076 7.800396 31 32 33 34 35 31 C 0.000000 32 H 15.024459 0.000000 33 H 13.466097 4.165293 0.000000 34 H 10.052019 5.513887 6.078041 0.000000 35 H 9.798427 7.986002 7.036616 4.190489 0.000000 36 H 8.635277 6.878227 4.878334 3.973554 5.126593 37 H 6.624227 9.745076 9.776363 5.020609 7.487272 38 H 4.583605 11.783127 11.263330 6.933153 8.520449 39 H 2.674757 14.053480 13.154383 9.061014 9.851856 40 H 2.675945 13.200065 11.229039 8.495023 7.712026 41 H 4.597456 10.727504 8.922272 6.146847 5.894413 42 H 11.080938 5.194392 2.573181 4.780651 6.249029 43 H 11.362319 4.810564 3.530683 4.759374 7.313346 36 37 38 39 40 36 H 0.000000 37 H 5.551041 0.000000 38 H 6.588330 2.281609 0.000000 39 H 8.307985 4.709008 2.455023 0.000000 40 H 6.575922 6.321250 4.955649 4.301347 0.000000 41 H 4.178249 4.774426 4.294949 4.954972 2.477013 42 H 2.494208 7.495666 8.824402 10.685707 8.980896 43 H 3.216647 6.968771 8.502598 10.572957 9.570387 41 42 43 41 H 0.000000 42 H 6.641618 0.000000 43 H 7.199646 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248729 0.0642519 0.0618851 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8915003942 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8573833009 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-97198.chk" B after Tr= -0.000092 0.000049 -0.000031 Rot= 1.000000 -0.000001 -0.000000 0.000003 Ang= -0.00 deg. B after Tr= -0.000175 0.000112 -0.000067 Rot= 1.000000 -0.000002 0.000000 0.000006 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 3205 3174. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2156 375. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 5 cycles NFock= 5 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 0.000002356 0.000001189 0.000000124 2 9 -0.000000069 -0.000002017 -0.000000400 3 9 -0.000001809 0.000001078 0.000000292 4 8 0.000001017 0.000000694 0.000001359 5 1 0.000001530 0.000000478 -0.000000873 6 7 -0.000000932 -0.000000980 0.000002880 7 7 0.000002099 0.000002266 -0.000001135 8 7 -0.000000372 0.000002193 0.000001591 9 7 0.000000108 -0.000000066 -0.000000930 10 7 -0.000001483 -0.000001516 -0.000000436 11 6 0.000000110 0.000000683 -0.000004261 12 6 0.000001424 0.000003902 0.000001001 13 6 0.000001363 0.000001770 0.000001122 14 6 0.000001793 0.000000118 -0.000000812 15 6 -0.000000607 0.000000058 0.000004101 16 6 0.000000395 -0.000001684 -0.000000507 17 6 -0.000000362 -0.000001170 -0.000000158 18 6 -0.000001095 0.000000281 -0.000000124 19 6 -0.000002417 -0.000004898 0.000000602 20 6 -0.000000127 0.000003491 -0.000002510 21 6 -0.000001583 0.000001617 -0.000002471 22 6 0.000000760 -0.000000116 0.000000134 23 6 0.000000509 -0.000001350 0.000001502 24 6 0.000000116 -0.000001051 -0.000000257 25 6 0.000000392 -0.000001346 0.000000000 26 6 -0.000000108 -0.000000862 0.000001117 27 6 0.000000604 -0.000002348 -0.000001209 28 6 -0.000000910 -0.000000097 0.000000692 29 6 -0.000001120 -0.000001457 -0.000000900 30 6 -0.000000523 0.000001063 0.000000467 31 6 -0.000000876 -0.000001346 -0.000000564 32 1 0.000001274 0.000000833 0.000000100 33 1 -0.000000592 0.000002314 -0.000000062 34 1 0.000000544 -0.000000821 0.000000343 35 1 -0.000001905 -0.000001687 -0.000000241 36 1 -0.000000244 0.000000792 0.000000173 37 1 0.000001825 -0.000001030 0.000000148 38 1 0.000001211 -0.000001073 -0.000000021 39 1 0.000000526 -0.000001483 -0.000000017 40 1 -0.000001943 -0.000000374 -0.000000217 41 1 -0.000001388 -0.000000342 0.000000119 42 1 -0.000000190 0.000001846 -0.000000013 43 1 0.000000698 0.000002448 0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004898 RMS 0.000001409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003004 RMS 0.000000606 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 24 25 26 27 28 29 30 31 32 33 DE= 3.08D-10 DEPred=-4.10D-10 R=-7.51D-01 Trust test=-7.51D-01 RLast= 5.76D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00120 0.00259 0.00277 0.00946 0.01115 Eigenvalues --- 0.01197 0.01470 0.01544 0.01624 0.01810 Eigenvalues --- 0.01864 0.01914 0.01931 0.01982 0.02038 Eigenvalues --- 0.02098 0.02105 0.02152 0.02159 0.02187 Eigenvalues --- 0.02206 0.02212 0.02216 0.02244 0.02354 Eigenvalues --- 0.02430 0.02493 0.02537 0.02582 0.02622 Eigenvalues --- 0.02821 0.03404 0.04901 0.05308 0.05556 Eigenvalues --- 0.05752 0.05893 0.06468 0.06950 0.06991 Eigenvalues --- 0.07437 0.08055 0.09176 0.10058 0.12298 Eigenvalues --- 0.13207 0.14196 0.15756 0.15856 0.15960 Eigenvalues --- 0.15979 0.16000 0.16005 0.16010 0.16078 Eigenvalues --- 0.16667 0.17630 0.18744 0.19807 0.20628 Eigenvalues --- 0.21998 0.22305 0.22671 0.22930 0.23648 Eigenvalues --- 0.23939 0.24204 0.24406 0.24569 0.24683 Eigenvalues --- 0.25015 0.25019 0.25947 0.26036 0.26880 Eigenvalues --- 0.29159 0.29731 0.30328 0.30817 0.32355 Eigenvalues --- 0.32772 0.33197 0.34267 0.34817 0.34907 Eigenvalues --- 0.35060 0.35140 0.35253 0.35349 0.35371 Eigenvalues --- 0.35415 0.35435 0.35580 0.35624 0.35757 Eigenvalues --- 0.35965 0.36060 0.36241 0.40082 0.41977 Eigenvalues --- 0.42467 0.42537 0.44316 0.45798 0.46177 Eigenvalues --- 0.46627 0.47867 0.48393 0.48881 0.49786 Eigenvalues --- 0.50108 0.51272 0.51531 0.51992 0.53671 Eigenvalues --- 0.54300 0.56271 0.56823 0.57891 0.59985 Eigenvalues --- 0.64334 0.65901 1.28069 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-3.52848418D-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. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38988 0.31478 0.29534 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004711 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29317 -0.00000 -0.00000 -0.00000 -0.00000 3.29316 R2 3.24034 0.00000 0.00000 0.00000 0.00000 3.24035 R3 2.53644 -0.00000 -0.00000 0.00000 0.00000 2.53644 R4 2.55232 -0.00000 -0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 0.00000 0.00000 -0.00000 0.00000 2.60110 R7 2.55982 -0.00000 -0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 -0.00000 -0.00000 0.00000 0.00000 2.53378 R12 2.74550 0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 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0.00001 0.00000 0.00001 1.79392 A4 1.79323 0.00000 0.00000 0.00000 0.00001 1.79324 A5 1.90961 -0.00000 -0.00000 -0.00000 -0.00000 1.90961 A6 2.09549 0.00000 0.00001 0.00000 0.00001 2.09550 A7 2.27784 -0.00000 -0.00001 -0.00000 -0.00001 2.27783 A8 1.94999 0.00000 0.00000 0.00000 0.00000 1.94999 A9 2.00108 -0.00000 -0.00001 -0.00000 -0.00001 2.00108 A10 2.15831 0.00000 0.00001 0.00000 0.00001 2.15832 A11 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A12 1.92690 -0.00000 -0.00000 -0.00000 -0.00000 1.92690 A13 2.21214 0.00000 0.00000 -0.00000 0.00000 2.21214 A14 2.14414 0.00000 0.00000 0.00000 0.00000 2.14415 A15 1.92601 -0.00000 -0.00000 0.00000 -0.00000 1.92600 A16 1.88854 -0.00000 -0.00000 -0.00000 -0.00000 1.88853 A17 1.90492 0.00000 0.00000 0.00000 0.00001 1.90492 A18 1.96016 0.00000 0.00000 0.00000 0.00000 1.96016 A19 1.87680 -0.00000 -0.00000 -0.00000 -0.00000 1.87680 A20 1.90688 -0.00000 -0.00000 -0.00000 -0.00000 1.90688 A21 1.97487 -0.00000 -0.00000 0.00000 -0.00000 1.97487 A22 2.00859 -0.00000 -0.00000 0.00000 -0.00000 2.00859 A23 2.00632 -0.00000 0.00000 0.00000 0.00000 2.00633 A24 2.11608 0.00000 0.00001 0.00000 0.00001 2.11608 A25 2.10962 0.00000 0.00000 -0.00000 0.00000 2.10963 A26 2.02927 -0.00000 -0.00001 -0.00000 -0.00001 2.02926 A27 2.16579 0.00000 -0.00001 -0.00000 -0.00001 2.16578 A28 1.94795 -0.00000 -0.00000 -0.00000 -0.00001 1.94794 A29 2.07592 -0.00000 0.00001 0.00000 0.00001 2.07592 A30 2.09361 0.00000 0.00002 0.00000 0.00002 2.09364 A31 2.09936 -0.00000 0.00000 0.00000 0.00000 2.09936 A32 2.08174 0.00000 0.00000 -0.00000 -0.00000 2.08174 A33 2.10196 -0.00000 -0.00000 -0.00000 -0.00000 2.10196 A34 2.10946 0.00000 0.00000 0.00000 0.00000 2.10946 A35 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A36 2.08154 -0.00000 -0.00000 0.00000 -0.00000 2.08154 A37 2.03168 -0.00000 -0.00001 -0.00001 -0.00002 2.03166 A38 2.06486 0.00000 0.00001 0.00000 0.00001 2.06487 A39 2.17063 0.00000 0.00000 0.00000 0.00001 2.17064 A40 2.13428 0.00000 0.00002 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A59 2.08757 0.00000 0.00000 0.00000 0.00000 2.08757 A60 2.07671 0.00000 0.00000 0.00000 0.00000 2.07671 A61 2.10775 -0.00000 0.00000 0.00000 0.00000 2.10775 A62 2.10186 0.00000 0.00000 -0.00000 0.00000 2.10186 A63 2.07351 0.00000 -0.00000 -0.00000 -0.00000 2.07351 A64 2.08904 -0.00000 0.00000 -0.00000 -0.00000 2.08904 A65 2.09974 -0.00000 0.00000 0.00000 0.00000 2.09974 A66 2.09439 0.00000 -0.00000 -0.00000 -0.00000 2.09439 A67 2.09604 0.00000 -0.00000 -0.00000 -0.00000 2.09603 A68 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A69 2.09443 -0.00000 -0.00000 -0.00000 -0.00000 2.09443 A70 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A71 2.09417 0.00000 -0.00000 -0.00000 -0.00000 2.09417 A72 2.09970 -0.00000 -0.00000 -0.00000 -0.00000 2.09970 A73 2.10749 -0.00000 -0.00000 -0.00000 -0.00000 2.10749 A74 2.07889 0.00000 0.00000 0.00000 0.00000 2.07889 A75 2.09680 0.00000 0.00000 0.00000 0.00000 2.09681 A76 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 A77 3.14162 -0.00000 -0.00000 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0.00001 0.00002 -2.50839 D56 0.51819 0.00000 0.00000 0.00001 0.00001 0.51820 D57 1.22661 -0.00000 -0.00002 0.00001 -0.00001 1.22659 D58 -2.02998 0.00000 -0.00003 0.00000 -0.00003 -2.03001 D59 -0.22249 0.00000 -0.00000 0.00000 -0.00000 -0.22249 D60 -2.56452 -0.00000 -0.00001 -0.00000 -0.00002 -2.56454 D61 2.28296 0.00000 0.00003 0.00000 0.00003 2.28300 D62 -0.05907 0.00000 0.00002 0.00000 0.00002 -0.05905 D63 3.13257 -0.00000 -0.00000 -0.00000 -0.00001 3.13257 D64 -0.20337 -0.00000 -0.00001 0.00000 -0.00001 -0.20337 D65 -0.02614 -0.00000 -0.00001 -0.00000 -0.00001 -0.02615 D66 2.92111 -0.00000 -0.00001 0.00000 -0.00001 2.92110 D67 -2.83581 0.00000 0.00001 0.00000 0.00001 -2.83580 D68 0.48863 0.00000 0.00002 0.00001 0.00002 0.48865 D69 0.49638 0.00000 0.00001 0.00000 0.00001 0.49639 D70 -2.46237 0.00000 0.00002 0.00000 0.00002 -2.46235 D71 -0.26149 0.00000 -0.00001 0.00000 -0.00001 -0.26150 D72 2.68493 0.00000 -0.00002 -0.00000 -0.00002 2.68491 D73 2.76705 -0.00000 -0.00001 -0.00001 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-0.00000 0.00000 0.00091 D110 3.14150 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D111 -3.13895 0.00000 0.00000 -0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 -0.00000 0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000283 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-4.546903D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695235 5.257344 7.294671 2 9 0 -1.100812 8.022644 3.890944 3 9 0 3.912778 9.708395 3.997489 4 8 0 3.114903 5.640139 4.848038 5 1 0 3.295285 5.419603 3.912563 6 7 0 5.250504 7.453933 0.932566 7 7 0 4.383873 6.031048 2.448345 8 7 0 4.972041 7.081505 3.069435 9 7 0 2.056576 7.510319 8.469263 10 7 0 -0.504529 9.396248 15.391927 11 6 0 4.574731 6.304187 1.169941 12 6 0 5.477658 7.916560 2.150292 13 6 0 4.954536 7.172646 4.519325 14 6 0 3.552125 6.930105 5.046572 15 6 0 2.440540 8.033171 4.940772 16 6 0 1.079868 7.561368 4.598020 17 6 0 0.133635 8.438803 4.214245 18 6 0 0.374052 9.858603 4.381596 19 6 0 1.662483 10.257971 4.341388 20 6 0 2.679061 9.399452 4.452125 21 6 0 3.098826 7.552787 6.298593 22 6 0 2.318421 6.883492 7.359214 23 6 0 1.041535 5.476963 8.864606 24 6 0 1.332549 6.725924 9.338967 25 6 0 0.939172 7.282751 10.647948 26 6 0 0.403053 6.470689 11.655023 27 6 0 0.027912 7.009339 12.875162 28 6 0 0.191253 8.379792 13.107624 29 6 0 0.732473 9.200507 12.112306 30 6 0 1.102102 8.651017 10.894685 31 6 0 -0.193549 8.942226 14.371050 32 1 0 4.213618 5.649964 0.389936 33 1 0 5.989105 8.831516 2.408619 34 1 0 0.850604 6.506686 4.674660 35 1 0 -0.454852 10.488568 4.698892 36 1 0 3.738258 8.328420 6.707343 37 1 0 0.478237 4.686910 9.339019 38 1 0 0.285163 5.404501 11.496201 39 1 0 -0.385005 6.373617 13.649991 40 1 0 0.859581 10.261539 12.294754 41 1 0 1.521818 9.280145 10.119003 42 1 0 5.338632 8.148619 4.802735 43 1 0 5.601550 6.395978 4.935150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200973 0.000000 3 F 5.966638 5.290481 0.000000 4 O 2.854470 4.936052 4.232110 0.000000 5 H 3.745016 5.109007 4.333849 0.977900 0.000000 6 N 7.611919 7.029554 4.033096 4.814723 4.103871 7 N 5.595916 6.010767 4.018042 2.742558 1.924272 8 N 5.649570 6.200013 2.980583 2.947869 2.506849 9 N 2.566346 5.585032 5.317311 4.210808 5.164205 10 N 9.356016 11.598058 12.224698 11.763597 12.729025 11 C 6.848335 6.524472 4.474578 4.012538 3.153006 12 C 6.916848 6.805688 3.011920 4.247651 3.755415 13 C 4.689773 6.146918 2.790627 2.416791 2.488862 14 C 3.361565 4.917208 2.991579 1.376442 1.906190 15 C 3.715042 3.693700 2.421496 2.487965 2.935735 16 C 3.599880 2.338396 3.604961 2.809804 3.156751 17 C 4.695669 1.342226 3.992589 4.137895 4.382078 18 C 5.603849 2.405558 3.562679 5.052255 5.334634 19 C 5.807687 3.582650 2.341822 4.867298 5.124425 20 C 5.119086 4.061768 1.350629 3.805147 4.063257 21 C 2.869024 4.863589 3.256416 2.400540 3.206589 22 C 1.742666 5.001771 4.671536 2.913128 3.869966 23 C 1.714717 5.983933 7.059596 4.523085 5.441086 24 C 2.543111 6.106036 6.639586 4.952187 5.916474 25 C 3.989784 7.096906 7.678196 6.408661 7.374823 26 C 4.706868 8.059224 9.024342 7.374211 8.331595 27 C 6.082050 9.111366 10.059333 8.708556 9.671152 28 C 6.767722 9.313656 9.930231 9.180097 10.146274 29 C 6.299607 8.505239 8.730553 8.433373 9.386108 30 C 4.982864 7.368859 7.522584 7.048312 8.000133 31 C 8.198842 10.559422 11.183010 10.608364 11.574143 32 H 7.360147 6.791894 5.438364 4.591508 3.647643 33 H 7.421962 7.288243 2.757636 4.939301 4.599963 34 H 3.023031 2.592365 4.481787 2.430641 2.781907 35 H 6.223074 2.674102 4.491863 6.022679 6.354230 36 H 3.735024 5.607335 3.045997 3.327528 4.058108 37 H 2.446597 6.580429 8.095884 5.294295 6.157843 38 H 4.434276 8.161834 9.376234 7.229178 8.159205 39 H 6.779643 9.923239 11.079824 9.500617 10.453334 40 H 7.123280 8.915145 8.858476 9.049718 9.981890 41 H 4.918318 6.873734 6.585820 6.600806 7.521228 42 H 5.276699 6.504895 2.261500 3.352536 3.523521 43 H 4.703522 6.975533 3.834484 2.600441 2.705153 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354679 0.000000 9 N 8.185729 6.622388 6.151583 0.000000 10 N 15.683306 14.239289 13.681910 7.618349 0.000000 11 C 1.354596 1.321116 2.090492 7.815112 15.415077 12 C 1.322301 2.200081 1.340816 7.197099 14.605373 13 C 3.609925 2.432665 1.452857 4.910622 12.367670 14 C 4.481509 2.872437 2.438884 3.779965 11.382647 15 C 4.929211 3.741288 3.288779 3.587626 10.943402 16 C 5.553494 4.228408 4.209020 3.992880 11.062799 17 C 6.158062 5.194248 5.153933 4.760774 11.236749 18 C 6.438791 5.870801 5.529516 5.005432 11.055001 19 C 5.688285 5.371820 4.760354 4.974360 11.293932 20 C 4.773328 4.274069 3.541535 4.482601 11.393617 21 C 5.782191 4.334910 3.762779 2.408298 9.953453 22 C 7.086911 5.395311 5.048080 1.301417 8.877357 23 C 9.194623 7.255801 7.183832 2.306760 7.768978 24 C 9.303114 7.567965 7.258055 1.376907 6.866135 25 C 10.630406 8.981438 8.587107 2.459074 5.390405 26 C 11.808286 10.040077 9.744797 3.736848 4.831879 27 C 13.042190 11.342397 10.981890 4.876310 3.509264 28 C 13.216855 11.692514 11.194048 5.074426 2.595252 29 C 12.183994 10.806033 10.209683 4.228681 3.510612 30 C 10.857535 9.432653 8.869856 2.845151 4.833405 31 C 14.575513 13.098804 12.564717 6.476458 1.159756 32 H 2.150321 2.100299 3.131170 8.566754 16.166486 33 H 2.149884 3.228152 2.129233 7.344505 14.527645 34 H 5.853175 4.203178 4.460203 4.106174 11.182386 35 H 7.479660 6.953252 6.611685 5.421525 10.748796 36 H 6.033214 4.881988 4.038737 2.569379 9.724376 37 H 10.054819 8.033809 8.076884 3.349518 7.731842 38 H 11.850955 9.952672 9.787213 4.090809 5.633324 39 H 13.952023 12.179345 11.880540 5.838951 3.490691 40 H 12.500487 11.281377 10.589214 4.861726 3.493136 41 H 10.081110 8.808348 8.150734 2.477880 5.650069 42 H 3.933009 3.307389 2.068200 4.962132 12.158539 43 H 4.154898 2.792868 2.084976 5.128212 12.475175 11 12 13 14 15 11 C 0.000000 12 C 2.091916 0.000000 13 C 3.480926 2.537594 0.000000 14 C 4.057803 3.615136 1.517752 0.000000 15 C 4.665118 4.126071 2.690408 1.569576 0.000000 16 C 5.054335 5.045601 3.894914 2.590704 1.480374 17 C 5.792039 5.752497 4.993728 3.828187 2.452385 18 C 6.371367 5.898902 5.311701 4.372464 2.813406 19 C 5.845654 4.983841 4.515364 3.891365 2.431947 20 C 4.893564 3.915297 3.184489 2.685756 1.470507 21 C 5.480910 4.795787 2.598839 1.469956 1.583600 22 C 6.613140 6.179067 3.885573 2.621547 2.680585 23 C 8.507388 8.409093 6.088382 4.795005 4.887525 24 C 8.799011 8.383113 6.045436 4.836616 4.720239 25 C 10.198407 9.654519 7.327707 6.190905 5.948874 26 C 11.285724 10.871158 8.492757 7.334804 7.188454 27 C 12.577083 12.064229 9.701459 8.585638 8.356050 28 C 12.885313 12.174719 9.894693 8.853113 8.478025 29 C 11.953534 11.108871 8.921401 7.939128 7.463985 30 C 10.589496 9.805577 7.594212 6.569976 6.133697 31 C 14.281633 13.511533 11.255696 10.248151 9.833360 32 H 1.080193 3.135938 4.463112 4.874483 5.434481 33 H 3.149948 1.079563 2.877023 4.063623 4.431869 34 H 5.117928 5.456172 4.160516 2.759678 2.220106 35 H 7.433657 6.950199 6.347367 5.370233 3.804047 36 H 5.954833 4.895085 2.757276 2.179012 2.211791 37 H 9.280662 9.332880 7.031756 5.736359 5.864527 38 H 11.217908 10.982643 8.579404 7.389061 7.384389 39 H 13.429649 12.999792 10.607460 9.477843 9.305285 40 H 12.378386 11.390157 9.314892 8.419287 7.845133 41 H 9.912735 9.000467 6.897935 5.947638 5.404912 42 H 4.145198 2.666202 1.086450 2.176198 2.903673 43 H 3.903791 3.175367 1.093046 2.120814 3.559834 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770734 2.379687 1.349505 0.000000 20 C 2.440749 2.731049 2.351353 1.335196 0.000000 21 C 2.639738 3.731205 4.051673 3.634797 2.644961 22 C 3.101245 4.133172 4.636600 4.574345 3.861513 23 C 4.748682 5.587722 6.304101 6.610833 6.126778 24 C 4.820622 5.534810 5.942046 6.128622 5.730800 25 C 6.057975 6.586189 6.798643 7.010550 6.774648 26 C 7.172793 7.701379 8.023811 8.331802 8.101827 27 C 8.361964 8.778726 8.965422 9.276354 9.148158 28 C 8.594930 8.893762 8.852336 9.085096 9.063474 29 C 7.698828 7.957271 7.766945 7.897488 7.906147 30 C 6.390292 6.753610 6.663982 6.770675 6.674844 31 C 9.951909 10.174536 10.047443 10.284463 10.336635 32 H 5.584068 6.248937 6.956167 6.584526 5.737151 33 H 5.523347 6.140117 6.039567 4.948740 3.931267 34 H 1.082030 2.111658 3.398284 3.852577 3.429413 35 H 3.306666 2.186946 1.088400 2.159651 3.326932 36 H 3.479175 4.384180 4.366743 3.691850 2.712014 37 H 5.576876 6.360721 7.164727 7.577300 7.136765 38 H 7.271075 7.890300 8.394315 8.754686 8.444488 39 H 9.246340 9.673019 9.930984 10.292255 10.156029 40 H 8.159606 8.315287 7.938272 7.993791 8.096946 41 H 5.799205 6.123812 5.879610 5.861465 5.785063 42 H 4.303933 5.246191 5.267680 4.263365 2.959870 43 H 4.681603 5.881406 6.294675 5.548315 4.218426 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863529 3.588525 2.540012 1.475885 0.000000 26 C 6.093396 4.721549 3.030111 2.508630 1.400382 27 C 7.278538 5.973940 4.411368 3.779826 2.421907 28 C 7.449887 6.309356 5.210815 4.270903 2.795154 29 C 6.489519 5.520478 4.950541 3.764978 2.421746 30 C 5.130018 4.135594 3.768224 2.485830 1.399849 31 C 8.828071 7.727498 6.622266 5.706385 4.230650 32 H 6.306800 7.326949 9.050529 9.462737 10.891042 33 H 5.012061 6.463521 8.798366 8.610850 9.787085 34 H 2.964117 3.082742 4.318847 4.694262 6.024143 35 H 4.879188 5.269243 6.686444 6.235590 6.900132 36 H 1.085153 2.128071 4.478494 3.909075 4.945369 37 H 4.932031 3.482942 1.080072 2.210753 2.943493 38 H 6.288637 4.841096 2.739094 2.738035 2.162194 39 H 8.220132 6.866030 5.073354 4.653928 3.404737 40 H 6.950216 6.156214 5.889923 4.632596 3.404626 41 H 4.479537 3.740984 4.033408 2.677373 2.146821 42 H 2.758503 4.154251 6.488574 6.216925 7.366919 43 H 3.075844 4.110072 6.089249 6.142217 7.426991 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454822 3.721374 32 H 11.920410 13.238161 13.615100 12.733368 11.359472 33 H 11.057733 12.182146 12.177349 11.042186 9.794320 34 H 6.994788 8.256980 8.663611 7.911334 6.584081 35 H 8.078806 8.898847 8.693167 7.617581 6.647447 36 H 6.249343 7.317693 7.317614 6.245711 4.958551 37 H 2.924277 4.254501 5.284139 5.303614 4.303888 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406544 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609834 9.729635 9.773440 8.703620 7.437234 43 H 8.496273 9.720363 9.999808 9.115090 7.800404 31 32 33 34 35 31 C 0.000000 32 H 15.024435 0.000000 33 H 13.466151 4.165298 0.000000 34 H 10.051970 5.513864 6.078155 0.000000 35 H 9.798474 7.985850 7.036743 4.190487 0.000000 36 H 8.635292 6.878206 4.878365 3.973546 5.126625 37 H 6.624225 9.745082 9.776393 5.020607 7.487367 38 H 4.583604 11.783128 11.263370 6.933105 8.520490 39 H 2.674758 14.053472 13.154429 9.060961 9.851897 40 H 2.675944 13.200033 11.229098 8.494989 7.712094 41 H 4.597454 10.727476 8.922328 6.146827 5.894498 42 H 11.080952 5.194393 2.573180 4.780663 6.249048 43 H 11.362340 4.810599 3.530638 4.759370 7.313352 36 37 38 39 40 36 H 0.000000 37 H 5.551041 0.000000 38 H 6.588347 2.281589 0.000000 39 H 8.308003 4.708997 2.455021 0.000000 40 H 6.575932 6.321257 4.955649 4.301348 0.000000 41 H 4.178255 4.774437 4.294951 4.954973 2.477011 42 H 2.494205 7.495648 8.824410 10.685719 8.980906 43 H 3.216653 6.968738 8.502610 10.572975 9.570402 41 42 43 41 H 0.000000 42 H 6.641621 0.000000 43 H 7.199651 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248741 0.0642518 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8912948600 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8571777692 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000088 -0.000057 0.000034 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1805. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1874 1805. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1805. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2825 1261. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001476 -0.000000374 0.000000072 2 9 -0.000000146 -0.000002292 -0.000000089 3 9 -0.000001252 0.000001015 -0.000000017 4 8 0.000001471 0.000000554 0.000000100 5 1 0.000001517 0.000000578 0.000000071 6 7 0.000000368 0.000001931 0.000000092 7 7 0.000001047 0.000001202 0.000000223 8 7 0.000000402 0.000001692 0.000000083 9 7 -0.000000020 -0.000000052 -0.000000076 10 7 -0.000001457 -0.000001421 -0.000000205 11 6 0.000001092 0.000001500 0.000000347 12 6 -0.000000006 0.000001802 -0.000000113 13 6 0.000000362 0.000001769 0.000000034 14 6 0.000000198 0.000000562 0.000000165 15 6 -0.000000064 0.000000502 -0.000000057 16 6 0.000000195 -0.000000896 0.000000015 17 6 -0.000000679 -0.000001375 -0.000000175 18 6 -0.000001336 -0.000001421 -0.000000131 19 6 -0.000001389 -0.000000327 -0.000000147 20 6 -0.000001492 0.000000194 -0.000000092 21 6 0.000000202 0.000000560 0.000000082 22 6 0.000000425 0.000000195 0.000000107 23 6 0.000001467 -0.000000637 0.000000013 24 6 0.000000410 -0.000000421 0.000000039 25 6 0.000000102 -0.000000624 -0.000000025 26 6 0.000000602 -0.000000912 -0.000000086 27 6 0.000000204 -0.000001142 -0.000000035 28 6 -0.000000712 -0.000001086 -0.000000151 29 6 -0.000001226 -0.000000722 -0.000000136 30 6 -0.000000814 -0.000000627 -0.000000091 31 6 -0.000001189 -0.000001164 0.000000047 32 1 0.000001482 0.000001088 0.000000143 33 1 -0.000000697 0.000002341 0.000000065 34 1 0.000000756 -0.000001003 0.000000018 35 1 -0.000001881 -0.000001810 -0.000000199 36 1 -0.000000488 0.000001003 0.000000045 37 1 0.000001822 -0.000001012 0.000000073 38 1 0.000001282 -0.000001053 0.000000030 39 1 0.000000568 -0.000001385 -0.000000005 40 1 -0.000001943 -0.000000628 -0.000000131 41 1 -0.000001219 -0.000000288 -0.000000123 42 1 -0.000000322 0.000002033 0.000000050 43 1 0.000000882 0.000002148 0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002341 RMS 0.000000919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000049 Search for a local minimum. Step number 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 33 34 DE= -4.16D-10 DEPred=-4.55D-10 R= 9.15D-01 Trust test= 9.15D-01 RLast= 2.98D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00160 0.00186 0.00306 0.00915 0.01112 Eigenvalues --- 0.01269 0.01464 0.01549 0.01618 0.01810 Eigenvalues --- 0.01863 0.01905 0.01934 0.01990 0.02047 Eigenvalues --- 0.02099 0.02105 0.02152 0.02159 0.02187 Eigenvalues --- 0.02205 0.02212 0.02217 0.02238 0.02371 Eigenvalues --- 0.02440 0.02497 0.02542 0.02561 0.02597 Eigenvalues --- 0.02828 0.03398 0.04993 0.05157 0.05584 Eigenvalues --- 0.05766 0.05935 0.06481 0.06917 0.07060 Eigenvalues --- 0.07431 0.08054 0.09183 0.10284 0.12296 Eigenvalues --- 0.13181 0.13688 0.15748 0.15858 0.15959 Eigenvalues --- 0.15982 0.16001 0.16006 0.16013 0.16102 Eigenvalues --- 0.16706 0.17627 0.18802 0.19292 0.20670 Eigenvalues --- 0.21928 0.22088 0.22798 0.22931 0.23720 Eigenvalues --- 0.23926 0.24169 0.24389 0.24659 0.24827 Eigenvalues --- 0.25008 0.25018 0.25532 0.25957 0.26879 Eigenvalues --- 0.29453 0.30032 0.30428 0.30971 0.32250 Eigenvalues --- 0.32458 0.33294 0.34389 0.34801 0.34910 Eigenvalues --- 0.35040 0.35144 0.35243 0.35340 0.35391 Eigenvalues --- 0.35416 0.35436 0.35598 0.35601 0.35764 Eigenvalues --- 0.35968 0.36080 0.36226 0.40244 0.41987 Eigenvalues --- 0.42527 0.42843 0.43888 0.45807 0.46463 Eigenvalues --- 0.46637 0.47942 0.48413 0.48979 0.50076 Eigenvalues --- 0.50475 0.51034 0.51560 0.52308 0.53624 Eigenvalues --- 0.54414 0.56349 0.56734 0.57917 0.60143 Eigenvalues --- 0.64362 0.65758 1.28081 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-3.26437330D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59885882D-03 Quartic linear search produced a step of 0.03295. Iteration 1 RMS(Cart)= 0.00003850 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 -0.00000 0.00000 0.00000 3.29316 R2 3.24035 -0.00000 0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 -0.00000 0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 0.00000 -0.00000 0.00000 0.00000 2.55232 R5 1.84796 0.00000 0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 -0.00000 0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 0.00000 -0.00000 0.00000 0.00000 2.55982 R8 2.49879 -0.00000 0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 -0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 -0.00000 -0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 -0.00000 0.00000 0.00000 0.00000 2.60198 R15 2.19162 -0.00000 -0.00000 0.00000 0.00000 2.19162 R16 2.04127 -0.00000 0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 0.00000 -0.00000 0.00000 0.00000 2.86814 R19 2.05309 0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 0.00000 -0.00000 0.00000 0.00000 2.06556 R21 2.96607 0.00000 0.00000 0.00000 0.00000 2.96607 R22 2.77781 0.00000 0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 -0.00000 0.00000 -0.00000 0.00000 2.79750 R24 2.77886 -0.00000 0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 0.00000 -0.00000 0.00000 -0.00000 2.99257 R26 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R27 2.04474 0.00000 -0.00000 0.00000 0.00000 2.04474 R28 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R29 2.55020 0.00000 -0.00000 0.00000 0.00000 2.55020 R30 2.05678 0.00000 -0.00000 0.00000 0.00000 2.05678 R31 2.52315 -0.00000 -0.00000 0.00000 -0.00000 2.52315 R32 2.79136 0.00000 0.00000 0.00000 0.00000 2.79137 R33 2.05064 -0.00000 0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 -0.00000 -0.00000 -0.00000 -0.00000 2.58389 R35 2.04104 0.00000 -0.00000 -0.00000 -0.00000 2.04104 R36 2.78902 0.00000 0.00000 -0.00000 -0.00000 2.78902 R37 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R38 2.64533 -0.00000 0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 0.00000 -0.00000 0.00000 0.00000 2.61822 R40 2.04918 0.00000 -0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 -0.00000 0.00000 -0.00000 0.00000 2.64485 R42 2.04842 0.00000 0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R44 2.71270 0.00000 -0.00000 0.00000 0.00000 2.71270 R45 2.61927 0.00000 -0.00000 0.00000 0.00000 2.61927 R46 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 0.00000 -0.00000 0.00000 -0.00000 2.04723 A1 1.55370 -0.00000 0.00000 -0.00000 -0.00000 1.55370 A2 1.86579 0.00000 -0.00000 -0.00000 -0.00000 1.86579 A3 1.79392 -0.00000 0.00000 -0.00000 -0.00000 1.79392 A4 1.79324 -0.00000 0.00000 -0.00000 -0.00000 1.79324 A5 1.90961 0.00000 -0.00000 0.00000 -0.00000 1.90961 A6 2.09550 -0.00000 0.00000 0.00000 0.00000 2.09550 A7 2.27783 -0.00000 -0.00000 -0.00000 -0.00000 2.27783 A8 1.94999 0.00000 0.00000 -0.00000 -0.00000 1.94999 A9 2.00108 0.00000 -0.00000 0.00000 0.00000 2.00108 A10 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A11 2.12379 -0.00000 0.00000 -0.00000 -0.00000 2.12379 A12 1.92690 0.00000 -0.00000 0.00000 0.00000 1.92690 A13 2.21214 -0.00000 0.00000 0.00000 0.00000 2.21214 A14 2.14415 -0.00000 0.00000 -0.00000 -0.00000 2.14415 A15 1.92600 0.00000 -0.00000 0.00000 0.00000 1.92600 A16 1.88853 -0.00000 -0.00000 -0.00000 -0.00000 1.88853 A17 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A18 1.96016 0.00000 0.00000 -0.00000 -0.00000 1.96016 A19 1.87680 -0.00000 -0.00000 -0.00000 -0.00000 1.87680 A20 1.90688 0.00000 -0.00000 0.00000 0.00000 1.90688 A21 1.97487 -0.00000 -0.00000 0.00000 0.00000 1.97487 A22 2.00859 0.00000 -0.00000 0.00000 0.00000 2.00860 A23 2.00633 0.00000 0.00000 0.00000 0.00000 2.00633 A24 2.11608 -0.00000 0.00000 -0.00000 -0.00000 2.11608 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2.10775 A62 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A63 2.07351 -0.00000 -0.00000 0.00000 0.00000 2.07351 A64 2.08904 0.00000 -0.00000 -0.00000 -0.00000 2.08903 A65 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A66 2.09439 -0.00000 -0.00000 -0.00000 -0.00000 2.09439 A67 2.09603 -0.00000 -0.00000 0.00000 0.00000 2.09603 A68 2.09272 0.00000 0.00000 -0.00000 -0.00000 2.09272 A69 2.09443 0.00000 -0.00000 0.00000 0.00000 2.09443 A70 2.08932 0.00000 0.00000 -0.00000 -0.00000 2.08932 A71 2.09417 -0.00000 -0.00000 -0.00000 -0.00000 2.09417 A72 2.09970 0.00000 -0.00000 0.00000 0.00000 2.09970 A73 2.10749 0.00000 -0.00000 0.00000 0.00000 2.10749 A74 2.07889 -0.00000 0.00000 -0.00000 -0.00000 2.07889 A75 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 A76 3.14124 -0.00000 -0.00000 0.00000 0.00000 3.14124 A77 3.14162 -0.00000 -0.00000 -0.00000 -0.00000 3.14162 D1 0.00774 -0.00000 -0.00000 -0.00000 -0.00000 0.00773 D2 3.13444 0.00000 -0.00000 -0.00000 -0.00000 3.13444 D3 -0.00873 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-0.00000 0.00163 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 0.000038 0.000004 NO Predicted change in Energy=-1.343885D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695292 5.257318 7.294691 2 9 0 -1.100812 8.022671 3.891018 3 9 0 3.912793 9.708383 3.997488 4 8 0 3.114903 5.640130 4.848030 5 1 0 3.295266 5.419604 3.912549 6 7 0 5.250484 7.453941 0.932546 7 7 0 4.383830 6.031065 2.448320 8 7 0 4.972028 7.081503 3.069414 9 7 0 2.056593 7.510310 8.469264 10 7 0 -0.504608 9.396276 15.391882 11 6 0 4.574686 6.304210 1.169917 12 6 0 5.477658 7.916552 2.150274 13 6 0 4.954541 7.172630 4.519306 14 6 0 3.552134 6.930093 5.046568 15 6 0 2.440557 8.033169 4.940789 16 6 0 1.079876 7.561377 4.598057 17 6 0 0.133644 8.438820 4.214299 18 6 0 0.374075 9.858618 4.381649 19 6 0 1.662508 10.257976 4.341422 20 6 0 2.679080 9.399449 4.452142 21 6 0 3.098856 7.552771 6.298599 22 6 0 2.318454 6.883476 7.359222 23 6 0 1.041582 5.476941 8.864622 24 6 0 1.332573 6.725912 9.338971 25 6 0 0.939177 7.282748 10.647943 26 6 0 0.403070 6.470686 11.655025 27 6 0 0.027909 7.009344 12.875155 28 6 0 0.191216 8.379805 13.107599 29 6 0 0.732423 9.200519 12.112273 30 6 0 1.102073 8.651021 10.894663 31 6 0 -0.193609 8.942246 14.371015 32 1 0 4.213550 5.650002 0.389910 33 1 0 5.989128 8.831495 2.408606 34 1 0 0.850604 6.506697 4.674701 35 1 0 -0.454821 10.488587 4.698959 36 1 0 3.738299 8.328395 6.707347 37 1 0 0.478292 4.686885 9.339039 38 1 0 0.285207 5.404493 11.496217 39 1 0 -0.384999 6.373624 13.649990 40 1 0 0.859504 10.261556 12.294707 41 1 0 1.521779 9.280148 10.118974 42 1 0 5.338646 8.148598 4.802719 43 1 0 5.601555 6.395954 4.935116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200997 0.000000 3 F 5.966644 5.290482 0.000000 4 O 2.854469 4.936053 4.232107 0.000000 5 H 3.745016 5.109004 4.333842 0.977900 0.000000 6 N 7.611927 7.029577 4.033088 4.814730 4.103878 7 N 5.595912 6.010754 4.018018 2.742556 1.924272 8 N 5.649568 6.200017 2.980570 2.947870 2.506853 9 N 2.566346 5.584985 5.317310 4.210811 5.164205 10 N 9.356016 11.597936 12.224690 11.763601 12.729024 11 C 6.848339 6.524474 4.474557 4.012540 3.153010 12 C 6.916853 6.805712 3.011920 4.247658 3.755423 13 C 4.689764 6.146918 2.790623 2.416791 2.488864 14 C 3.361562 4.917208 2.991578 1.376442 1.906189 15 C 3.715054 3.693700 2.421495 2.487967 2.935733 16 C 3.599898 2.338396 3.604961 2.809806 3.156749 17 C 4.695692 1.342226 3.992590 4.137896 4.382074 18 C 5.603873 2.405558 3.562679 5.052256 5.334628 19 C 5.807707 3.582651 2.341822 4.867299 5.124420 20 C 5.119099 4.061768 1.350629 3.805147 4.063251 21 C 2.869024 4.863585 3.256419 2.400542 3.206589 22 C 1.742667 5.001758 4.671538 2.913130 3.869966 23 C 1.714717 5.983922 7.059599 4.523085 5.441085 24 C 2.543111 6.105992 6.639586 4.952188 5.916474 25 C 3.989784 7.096836 7.678193 6.408664 7.374822 26 C 4.706869 8.059165 9.024340 7.374215 8.331597 27 C 6.082051 9.111288 10.059329 8.708560 9.671153 28 C 6.767722 9.313552 9.930225 9.180100 10.146273 29 C 6.299607 8.505123 8.730545 8.433374 9.386104 30 C 4.982863 7.368756 7.522578 7.048313 8.000129 31 C 8.198841 10.559308 11.183003 10.608368 11.574142 32 H 7.360151 6.791888 5.438339 4.591509 3.647644 33 H 7.421967 7.288277 2.757653 4.939308 4.599971 34 H 3.023044 2.592366 4.481787 2.430644 2.781910 35 H 6.223101 2.674101 4.491863 6.022681 6.354226 36 H 3.735020 5.607332 3.046006 3.327529 4.058108 37 H 2.446598 6.580423 8.095888 5.294295 6.157842 38 H 4.434278 8.161799 9.376235 7.229183 8.159210 39 H 6.779644 9.923169 11.079821 9.500623 10.453338 40 H 7.123279 8.915013 8.858466 9.049718 9.981884 41 H 4.918317 6.873621 6.585812 6.600805 7.521221 42 H 5.276690 6.504896 2.261500 3.352536 3.523523 43 H 4.703507 6.975533 3.834481 2.600440 2.705156 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185733 6.622384 6.151586 0.000000 10 N 15.683307 14.239286 13.681919 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815109 15.415070 12 C 1.322300 2.200081 1.340816 7.197107 14.605385 13 C 3.609925 2.432665 1.452858 4.910631 12.367693 14 C 4.481515 2.872431 2.438885 3.779966 11.382651 15 C 4.929219 3.741274 3.288777 3.587610 10.943372 16 C 5.553511 4.228397 4.209023 3.992848 11.062735 17 C 6.158079 5.194233 5.153933 4.760735 11.236657 18 C 6.438800 5.870781 5.529512 5.005398 11.054911 19 C 5.688288 5.371798 4.760347 4.974339 11.293873 20 C 4.773329 4.274048 3.541528 4.482589 11.393585 21 C 5.782196 4.334904 3.762778 2.408299 9.953455 22 C 7.086917 5.395307 5.048081 1.301417 8.877357 23 C 9.194629 7.255798 7.183833 2.306760 7.768978 24 C 9.303119 7.567962 7.258058 1.376907 6.866135 25 C 10.630410 8.981434 8.587112 2.459074 5.390405 26 C 11.808292 10.040077 9.744803 3.736848 4.831879 27 C 13.042195 11.342397 10.981898 4.876310 3.509264 28 C 13.216857 11.692511 11.194056 5.074426 2.595252 29 C 12.183993 10.806026 10.209690 4.228681 3.510612 30 C 10.857535 9.432646 8.869862 2.845152 4.833405 31 C 14.575515 13.098801 12.564726 6.476458 1.159756 32 H 2.150321 2.100299 3.131170 8.566748 16.166469 33 H 2.149884 3.228152 2.129233 7.344518 14.527664 34 H 5.853199 4.203176 4.460211 4.106137 11.182318 35 H 7.479669 6.953231 6.611681 5.421488 10.748684 36 H 6.033216 4.881982 4.038736 2.569387 9.724390 37 H 10.054826 8.033807 8.076884 3.349518 7.731841 38 H 11.850964 9.952675 9.787219 4.090808 5.633324 39 H 13.952029 12.179347 11.880548 5.838951 3.490691 40 H 12.500484 11.281368 10.589222 4.861727 3.493136 41 H 10.081107 8.808338 8.150739 2.477881 5.650069 42 H 3.933009 3.307388 2.068199 4.962140 12.158564 43 H 4.154895 2.792875 2.084976 5.128230 12.475220 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537594 0.000000 14 C 4.057803 3.615144 1.517753 0.000000 15 C 4.665113 4.126083 2.690407 1.569576 0.000000 16 C 5.054335 5.045620 3.894914 2.590704 1.480374 17 C 5.792035 5.752517 4.993728 3.828186 2.452385 18 C 6.371356 5.898917 5.311699 4.372464 2.813406 19 C 5.845639 4.983851 4.515361 3.891366 2.431947 20 C 4.893549 3.915306 3.184486 2.685756 1.470507 21 C 5.480908 4.795793 2.598838 1.469956 1.583599 22 C 6.613140 6.179074 3.885574 2.621547 2.680582 23 C 8.507389 8.409099 6.088381 4.795003 4.887524 24 C 8.799009 8.383121 6.045443 4.836617 4.720228 25 C 10.198404 9.654528 7.327720 6.190906 5.948856 26 C 11.285725 10.871167 8.492768 7.334805 7.188440 27 C 12.577082 12.064239 9.701473 8.585641 8.356031 28 C 12.885307 12.174729 9.894711 8.853116 8.477999 29 C 11.953524 11.108882 8.921422 7.939131 7.463954 30 C 10.589487 9.805586 7.594230 6.569978 6.133669 31 C 14.281626 13.511544 11.255717 10.248154 9.833332 32 H 1.080193 3.135937 4.463112 4.874481 5.434472 33 H 3.149947 1.079563 2.877022 4.063633 4.431888 34 H 5.117939 5.456194 4.160518 2.759677 2.220106 35 H 7.433645 6.950213 6.347365 5.370233 3.804047 36 H 5.954830 4.895089 2.757275 2.179013 2.211792 37 H 9.280664 9.332886 7.031754 5.736357 5.864529 38 H 11.217913 10.982651 8.579410 7.389062 7.384382 39 H 13.429650 12.999802 10.607474 9.477845 9.305269 40 H 12.378373 11.390167 9.314916 8.419289 7.845097 41 H 9.912723 9.000475 6.897955 5.947639 5.404879 42 H 4.145197 2.666202 1.086450 2.176199 2.903671 43 H 3.903793 3.175360 1.093046 2.120813 3.559833 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770734 2.379688 1.349505 0.000000 20 C 2.440749 2.731048 2.351352 1.335196 0.000000 21 C 2.639735 3.731203 4.051674 3.634800 2.644964 22 C 3.101235 4.133163 4.636596 4.574345 3.861513 23 C 4.748675 5.587717 6.304102 6.610838 6.126781 24 C 4.820594 5.534776 5.942020 6.128607 5.730791 25 C 6.057933 6.586134 6.798594 7.010520 6.774632 26 C 7.172759 7.701335 8.023772 8.331779 8.101814 27 C 8.361922 8.778668 8.965369 9.276320 9.148139 28 C 8.594873 8.893682 8.852261 9.085047 9.063447 29 C 7.698763 7.957180 7.766856 7.897429 7.906115 30 C 6.390232 6.753529 6.663904 6.770624 6.674816 31 C 9.951848 10.174449 10.047359 10.284407 10.336605 32 H 5.584063 6.248927 6.956148 6.584503 5.737131 33 H 5.523374 6.140148 6.039595 4.948765 3.931289 34 H 1.082030 2.111659 3.398284 3.852578 3.429413 35 H 3.306665 2.186946 1.088400 2.159651 3.326932 36 H 3.479172 4.384179 4.366745 3.691855 2.712020 37 H 5.576873 6.360720 7.164732 7.577307 7.136770 38 H 7.271056 7.890275 8.394295 8.754675 8.444482 39 H 9.246303 9.672967 9.930937 10.292226 10.156013 40 H 8.159532 8.315182 7.938167 7.993721 8.096908 41 H 5.799136 6.123720 5.879519 5.861404 5.785029 42 H 4.303933 5.246190 5.267678 4.263362 2.959868 43 H 4.681602 5.881406 6.294673 5.548313 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889206 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540012 1.475885 0.000000 26 C 6.093396 4.721548 3.030112 2.508630 1.400382 27 C 7.278539 5.973940 4.411368 3.779826 2.421907 28 C 7.449888 6.309356 5.210815 4.270903 2.795154 29 C 6.489521 5.520478 4.950540 3.764978 2.421746 30 C 5.130020 4.135594 3.768223 2.485830 1.399849 31 C 8.828073 7.727499 6.622265 5.706386 4.230650 32 H 6.306795 7.326947 9.050528 9.462732 10.891034 33 H 5.012071 6.463530 8.798374 8.610861 9.787099 34 H 2.964111 3.082726 4.318831 4.694226 6.024095 35 H 4.879189 5.269239 6.686446 6.235560 6.900076 36 H 1.085153 2.128073 4.478494 3.909080 4.945378 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288637 4.841096 2.739095 2.738035 2.162194 39 H 8.220133 6.866030 5.073354 4.653928 3.404737 40 H 6.950218 6.156214 5.889922 4.632596 3.404626 41 H 4.479539 3.740984 4.033407 2.677372 2.146821 42 H 2.758500 4.154250 6.488571 6.216931 7.366931 43 H 3.075843 4.110075 6.089249 6.142232 7.427016 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424784 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721374 32 H 11.920407 13.238155 13.615087 12.733350 11.359455 33 H 11.057745 12.182160 12.177367 11.042205 9.794337 34 H 6.994749 8.256932 8.663549 7.911265 6.584017 35 H 8.078760 8.898783 8.693075 7.617473 6.647354 36 H 6.249348 7.317701 7.317627 6.245728 4.958567 37 H 2.924277 4.254501 5.284138 5.303612 4.303886 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406544 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871012 3.393065 2.145382 1.083350 42 H 8.609843 9.729648 9.773459 8.703643 7.437254 43 H 8.496294 9.720391 9.999845 9.115131 7.800440 31 32 33 34 35 31 C 0.000000 32 H 15.024420 0.000000 33 H 13.466170 4.165298 0.000000 34 H 10.051904 5.513870 6.078183 0.000000 35 H 9.798370 7.985830 7.036771 4.190486 0.000000 36 H 8.635306 6.878202 4.878372 3.973540 5.126627 37 H 6.624223 9.745083 9.776400 5.020595 7.487375 38 H 4.583604 11.783132 11.263380 6.933080 8.520467 39 H 2.674758 14.053469 13.154442 9.060918 9.851840 40 H 2.675944 13.200009 11.229119 8.494913 7.711964 41 H 4.597454 10.727454 8.922347 6.146756 5.894390 42 H 11.080975 5.194392 2.573180 4.780664 6.249045 43 H 11.362381 4.810603 3.530626 4.759371 7.313351 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588347 2.281591 0.000000 39 H 8.308009 4.708998 2.455021 0.000000 40 H 6.575953 6.321254 4.955649 4.301348 0.000000 41 H 4.178276 4.774434 4.294951 4.954973 2.477011 42 H 2.494202 7.495645 8.824413 10.685731 8.980934 43 H 3.216653 6.968736 8.502623 10.573001 9.570450 41 42 43 41 H 0.000000 42 H 6.641645 0.000000 43 H 7.199690 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248758 0.0642520 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8925044651 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8583873450 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000030 -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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3055. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1805 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3055. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1707 219. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001571 -0.000000298 0.000000064 2 9 -0.000000261 -0.000002306 -0.000000145 3 9 -0.000001369 0.000001004 -0.000000062 4 8 0.000001288 0.000000575 0.000000277 5 1 0.000001538 0.000000654 0.000000002 6 7 0.000000127 0.000001665 0.000000089 7 7 0.000001260 0.000001355 0.000000035 8 7 0.000000383 0.000001685 0.000000184 9 7 -0.000000049 -0.000000065 0.000000008 10 7 -0.000001412 -0.000001482 -0.000000260 11 6 0.000000985 0.000001220 0.000000027 12 6 0.000000053 0.000001973 0.000000375 13 6 0.000000223 0.000001709 0.000000155 14 6 0.000000726 0.000001055 -0.000000167 15 6 -0.000000418 -0.000000195 0.000000086 16 6 0.000000038 -0.000000810 -0.000000007 17 6 -0.000000326 -0.000001321 -0.000000083 18 6 -0.000001456 -0.000001399 -0.000000200 19 6 -0.000001898 -0.000000498 -0.000000196 20 6 -0.000000736 0.000000455 0.000000015 21 6 -0.000000003 0.000000507 0.000000136 22 6 0.000000356 0.000000129 -0.000000002 23 6 0.000001275 -0.000000525 0.000000016 24 6 0.000000565 -0.000000425 0.000000038 25 6 0.000000060 -0.000000633 0.000000000 26 6 0.000000612 -0.000000870 -0.000000033 27 6 0.000000204 -0.000001103 -0.000000131 28 6 -0.000000684 -0.000001104 -0.000000182 29 6 -0.000001248 -0.000000798 -0.000000070 30 6 -0.000000848 -0.000000618 -0.000000116 31 6 -0.000001213 -0.000001079 0.000000073 32 1 0.000001513 0.000001073 0.000000087 33 1 -0.000000656 0.000002418 0.000000057 34 1 0.000000783 -0.000000959 -0.000000022 35 1 -0.000001798 -0.000001771 -0.000000179 36 1 -0.000000396 0.000001085 -0.000000008 37 1 0.000001831 -0.000001058 0.000000076 38 1 0.000001278 -0.000001098 0.000000018 39 1 0.000000561 -0.000001413 0.000000005 40 1 -0.000001904 -0.000000608 -0.000000131 41 1 -0.000001175 -0.000000278 -0.000000101 42 1 -0.000000319 0.000002017 0.000000105 43 1 0.000000934 0.000002134 0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002418 RMS 0.000000919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000055 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 32 33 35 DE= -3.64D-12 DEPred=-1.34D-11 R= 2.71D-01 Trust test= 2.71D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00186 0.00241 0.00320 0.00884 0.01103 Eigenvalues --- 0.01218 0.01462 0.01544 0.01620 0.01809 Eigenvalues --- 0.01864 0.01895 0.01939 0.01975 0.02045 Eigenvalues --- 0.02098 0.02105 0.02151 0.02158 0.02187 Eigenvalues --- 0.02205 0.02213 0.02218 0.02237 0.02373 Eigenvalues --- 0.02439 0.02504 0.02543 0.02569 0.02603 Eigenvalues --- 0.02862 0.03402 0.04957 0.05305 0.05472 Eigenvalues --- 0.05710 0.05851 0.06490 0.06889 0.07180 Eigenvalues --- 0.07205 0.08079 0.09184 0.10099 0.12212 Eigenvalues --- 0.13197 0.14072 0.15787 0.15852 0.15958 Eigenvalues --- 0.15980 0.16001 0.16006 0.16015 0.16106 Eigenvalues --- 0.16623 0.17629 0.18881 0.19617 0.20641 Eigenvalues --- 0.21993 0.22340 0.22796 0.22928 0.23768 Eigenvalues --- 0.23948 0.24173 0.24424 0.24662 0.24948 Eigenvalues --- 0.25013 0.25017 0.25814 0.25958 0.27041 Eigenvalues --- 0.29476 0.29916 0.30466 0.30971 0.32311 Eigenvalues --- 0.32978 0.33459 0.34399 0.34805 0.34893 Eigenvalues --- 0.35046 0.35148 0.35247 0.35346 0.35395 Eigenvalues --- 0.35419 0.35438 0.35592 0.35618 0.35767 Eigenvalues --- 0.35976 0.36087 0.36307 0.40278 0.41983 Eigenvalues --- 0.42525 0.42932 0.44181 0.45805 0.46467 Eigenvalues --- 0.46606 0.47897 0.48273 0.48990 0.50072 Eigenvalues --- 0.50715 0.51095 0.51541 0.52413 0.53607 Eigenvalues --- 0.54450 0.56383 0.56751 0.57993 0.60313 Eigenvalues --- 0.64368 0.66388 1.28130 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-4.34504946D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85866919D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003311 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 0.00000 -0.00000 -0.00000 3.29316 R2 3.24034 0.00000 0.00000 0.00000 0.00000 3.24035 R3 2.53644 0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 -0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 -0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 -0.00000 0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 0.00000 0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 -0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 -0.00000 0.00000 0.00000 0.00000 2.45932 R14 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 -0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 0.00000 0.00000 0.00000 0.00000 2.04127 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 -0.00000 0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R21 2.96607 -0.00000 0.00000 -0.00000 -0.00000 2.96607 R22 2.77781 -0.00000 0.00000 0.00000 0.00000 2.77781 R23 2.79750 0.00000 0.00000 0.00000 0.00000 2.79750 R24 2.77886 0.00000 0.00000 0.00000 0.00000 2.77886 R25 2.99257 0.00000 0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 -0.00000 0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 0.00000 0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 -0.00000 0.00000 0.00000 0.00000 2.73954 R29 2.55020 -0.00000 0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 0.00000 0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 0.00000 0.00000 -0.00000 -0.00000 2.52315 R32 2.79137 -0.00000 0.00000 -0.00000 -0.00000 2.79136 R33 2.05064 0.00000 0.00000 0.00000 0.00000 2.05064 R34 2.58389 -0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R36 2.78902 -0.00000 0.00000 0.00000 0.00000 2.78902 R37 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R38 2.64533 -0.00000 0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R41 2.64485 -0.00000 0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R43 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R44 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R47 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.55370 -0.00000 0.00000 -0.00000 -0.00000 1.55370 A2 1.86579 -0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79392 0.00000 0.00000 0.00000 0.00000 1.79392 A4 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A5 1.90961 -0.00000 0.00000 0.00000 0.00000 1.90961 A6 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A7 2.27783 -0.00000 0.00000 -0.00000 -0.00000 2.27783 A8 1.94999 0.00000 0.00000 0.00000 0.00000 1.94999 A9 2.00108 -0.00000 0.00000 -0.00000 -0.00000 2.00108 A10 2.15832 0.00000 0.00000 -0.00000 -0.00000 2.15832 A11 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A12 1.92690 -0.00000 0.00000 -0.00000 -0.00000 1.92690 A13 2.21214 0.00000 0.00000 -0.00000 -0.00000 2.21214 A14 2.14415 0.00000 0.00000 0.00000 0.00000 2.14415 A15 1.92600 0.00000 0.00000 0.00000 0.00000 1.92601 A16 1.88853 0.00000 0.00000 -0.00000 -0.00000 1.88853 A17 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A18 1.96016 -0.00000 0.00000 -0.00000 -0.00000 1.96016 A19 1.87680 0.00000 0.00000 0.00000 0.00000 1.87680 A20 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A21 1.97487 0.00000 0.00000 -0.00000 -0.00000 1.97487 A22 2.00860 -0.00000 0.00000 -0.00000 -0.00000 2.00859 A23 2.00633 -0.00000 0.00000 -0.00000 -0.00000 2.00633 A24 2.11608 0.00000 0.00000 0.00000 0.00000 2.11609 A25 2.10962 -0.00000 0.00000 0.00000 0.00000 2.10962 A26 2.02926 0.00000 0.00000 0.00000 0.00000 2.02926 A27 2.16578 -0.00000 0.00000 -0.00000 -0.00000 2.16578 A28 1.94794 0.00000 0.00000 -0.00000 -0.00000 1.94794 A29 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A30 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A31 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A32 2.08174 -0.00000 0.00000 0.00000 0.00000 2.08174 A33 2.10196 -0.00000 0.00000 -0.00000 -0.00000 2.10196 A34 2.10946 -0.00000 0.00000 -0.00000 -0.00000 2.10946 A35 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A36 2.08154 0.00000 0.00000 0.00000 0.00000 2.08154 A37 2.03167 0.00000 0.00000 -0.00000 -0.00000 2.03166 A38 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 A39 2.17064 -0.00000 0.00000 -0.00000 -0.00000 2.17064 A40 2.13431 0.00000 0.00000 0.00000 0.00000 2.13431 A41 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 A42 2.11820 0.00000 0.00000 0.00000 0.00000 2.11820 A43 2.09611 -0.00000 0.00000 -0.00000 -0.00000 2.09610 A44 2.19267 0.00000 0.00000 0.00000 0.00000 2.19267 A45 2.02851 -0.00000 0.00000 -0.00000 -0.00000 2.02851 A46 2.13351 -0.00000 0.00000 0.00000 0.00000 2.13351 A47 1.92954 0.00000 0.00000 -0.00000 -0.00000 1.92954 A48 1.94413 0.00000 0.00000 -0.00000 -0.00000 1.94413 A49 1.99225 0.00000 0.00000 -0.00000 -0.00000 1.99225 A50 2.19586 0.00000 0.00000 0.00000 0.00000 2.19586 A51 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A52 1.93209 0.00000 0.00000 0.00000 0.00000 1.93209 A53 2.10284 -0.00000 0.00000 -0.00000 -0.00000 2.10284 A54 2.24820 0.00000 0.00000 0.00000 0.00000 2.24820 A55 1.99670 -0.00000 0.00000 -0.00000 -0.00000 1.99670 A56 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A57 2.20879 0.00000 0.00000 0.00000 0.00000 2.20879 A58 2.11891 0.00000 0.00000 0.00000 0.00000 2.11891 A59 2.08757 -0.00000 0.00000 -0.00000 -0.00000 2.08757 A60 2.07671 -0.00000 0.00000 -0.00000 -0.00000 2.07671 A61 2.10775 0.00000 0.00000 0.00000 0.00000 2.10775 A62 2.10186 -0.00000 0.00000 0.00000 0.00000 2.10186 A63 2.07351 -0.00000 0.00000 -0.00000 -0.00000 2.07350 A64 2.08903 0.00000 0.00000 0.00000 0.00000 2.08904 A65 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A66 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A67 2.09603 -0.00000 0.00000 -0.00000 -0.00000 2.09603 A68 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A69 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A70 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A71 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A72 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A73 2.10749 -0.00000 0.00000 -0.00000 -0.00000 2.10749 A74 2.07889 0.00000 0.00000 0.00000 0.00000 2.07889 A75 2.09681 0.00000 0.00000 -0.00000 -0.00000 2.09681 A76 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 A77 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00773 0.00000 0.00000 0.00000 0.00000 0.00774 D2 3.13444 0.00000 0.00000 0.00000 0.00000 3.13444 D3 -0.00873 -0.00000 0.00000 -0.00000 -0.00000 -0.00873 D4 3.12197 0.00000 0.00000 0.00000 0.00000 3.12197 D5 -0.84939 -0.00000 0.00000 -0.00000 -0.00000 -0.84940 D6 1.68805 0.00000 0.00000 -0.00000 -0.00000 1.68805 D7 2.91111 -0.00000 0.00000 -0.00000 -0.00000 2.91111 D8 -0.00816 0.00000 0.00000 0.00000 0.00000 -0.00816 D9 3.13411 0.00000 0.00000 0.00000 0.00000 3.13412 D10 0.00732 -0.00000 0.00000 -0.00000 -0.00000 0.00732 D11 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13052 D12 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 D13 3.11970 0.00000 0.00000 -0.00000 -0.00000 3.11970 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13673 -0.00000 0.00000 -0.00000 -0.00000 -3.13673 D16 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00450 D17 3.13351 -0.00000 0.00000 -0.00000 -0.00000 3.13351 D18 -3.12184 0.00000 0.00000 0.00000 0.00000 -3.12184 D19 0.01617 -0.00000 0.00000 0.00000 0.00000 0.01617 D20 -0.84256 -0.00000 0.00000 -0.00000 -0.00000 -0.84256 D21 -2.99357 -0.00000 0.00000 -0.00000 -0.00000 -2.99357 D22 1.21626 -0.00000 0.00000 0.00000 0.00000 1.21626 D23 2.27260 -0.00000 0.00000 -0.00000 -0.00000 2.27259 D24 0.12158 -0.00000 0.00000 -0.00000 -0.00000 0.12158 D25 -1.95177 0.00000 0.00000 -0.00000 -0.00000 -1.95177 D26 -0.00443 -0.00000 0.00000 -0.00000 -0.00000 -0.00443 D27 -3.13207 0.00000 0.00000 -0.00000 -0.00000 -3.13208 D28 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D29 -3.13471 -0.00000 0.00000 -0.00000 -0.00000 -3.13471 D30 1.17088 -0.00000 0.00000 0.00000 0.00000 1.17088 D31 -1.32502 -0.00000 0.00000 0.00000 0.00000 -1.32502 D32 -2.63034 -0.00000 0.00000 -0.00000 -0.00000 -2.63034 D33 -3.00356 -0.00000 0.00000 0.00000 0.00000 -3.00356 D34 0.78373 0.00000 0.00000 -0.00000 -0.00000 0.78373 D35 -0.52159 -0.00000 0.00000 -0.00000 -0.00000 -0.52159 D36 -0.90515 -0.00000 0.00000 0.00000 0.00000 -0.90515 D37 2.88213 0.00000 0.00000 -0.00000 -0.00000 2.88213 D38 1.57682 -0.00000 0.00000 -0.00000 -0.00000 1.57682 D39 -0.03496 0.00000 0.00000 -0.00000 -0.00000 -0.03496 D40 -2.58470 0.00000 0.00000 -0.00000 -0.00000 -2.58471 D41 2.44943 0.00000 0.00000 -0.00000 -0.00000 2.44943 D42 -0.10031 0.00000 0.00000 -0.00000 -0.00000 -0.10032 D43 0.07800 -0.00000 0.00000 0.00001 0.00001 0.07800 D44 2.67106 0.00000 0.00000 0.00000 0.00000 2.67106 D45 -2.39296 -0.00000 0.00000 0.00001 0.00001 -2.39295 D46 0.20010 0.00000 0.00000 0.00000 0.00000 0.20011 D47 -2.89969 0.00000 0.00000 -0.00000 -0.00000 -2.89969 D48 0.25883 0.00000 0.00000 -0.00000 -0.00000 0.25883 D49 -0.27818 -0.00000 0.00000 -0.00000 -0.00000 -0.27818 D50 2.88034 -0.00000 0.00000 -0.00001 -0.00001 2.88034 D51 2.27673 -0.00000 0.00000 -0.00000 -0.00000 2.27672 D52 -0.84794 -0.00000 0.00000 -0.00001 -0.00001 -0.84795 D53 0.06502 0.00000 0.00000 0.00001 0.00001 0.06503 D54 3.09161 -0.00000 0.00000 0.00000 0.00000 3.09161 D55 -2.50839 0.00000 0.00000 0.00001 0.00001 -2.50838 D56 0.51820 -0.00000 0.00000 0.00000 0.00000 0.51820 D57 1.22659 0.00000 0.00000 0.00001 0.00001 1.22660 D58 -2.03000 -0.00000 0.00000 0.00000 0.00000 -2.03000 D59 -0.22249 -0.00000 0.00000 0.00000 0.00000 -0.22249 D60 -2.56454 -0.00000 0.00000 -0.00000 -0.00000 -2.56454 D61 2.28300 -0.00000 0.00000 0.00000 0.00000 2.28300 D62 -0.05905 -0.00000 0.00000 -0.00000 -0.00000 -0.05905 D63 3.13257 -0.00000 0.00000 -0.00000 -0.00000 3.13257 D64 -0.20337 -0.00000 0.00000 0.00000 0.00000 -0.20337 D65 -0.02615 0.00000 0.00000 0.00000 0.00000 -0.02615 D66 2.92110 0.00000 0.00000 0.00000 0.00000 2.92110 D67 -2.83580 0.00000 0.00000 0.00000 0.00000 -2.83580 D68 0.48865 0.00000 0.00000 0.00000 0.00000 0.48865 D69 0.49639 0.00000 0.00000 0.00000 0.00000 0.49639 D70 -2.46235 0.00000 0.00000 0.00000 0.00000 -2.46235 D71 -0.26149 -0.00000 0.00000 -0.00000 -0.00000 -0.26150 D72 2.68491 -0.00000 0.00000 -0.00000 -0.00000 2.68490 D73 2.76703 -0.00000 0.00000 -0.00001 -0.00001 2.76702 D74 -0.25585 0.00000 0.00000 -0.00000 -0.00000 -0.25585 D75 -0.07126 -0.00000 0.00000 -0.00003 -0.00003 -0.07129 D76 3.05464 -0.00000 0.00000 -0.00003 -0.00003 3.05461 D77 1.26041 -0.00000 0.00000 -0.00003 -0.00003 1.26038 D78 -1.89688 -0.00000 0.00000 -0.00003 -0.00003 -1.89691 D79 -2.68652 -0.00000 0.00000 -0.00003 -0.00003 -2.68654 D80 0.43938 -0.00000 0.00000 -0.00003 -0.00003 0.43935 D81 0.00837 0.00000 0.00000 0.00000 0.00000 0.00837 D82 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D83 -3.12118 -0.00000 0.00000 -0.00000 -0.00000 -3.12118 D84 0.01010 -0.00000 0.00000 -0.00000 -0.00000 0.01010 D85 -2.95283 -0.00000 0.00000 -0.00002 -0.00002 -2.95284 D86 0.18929 -0.00000 0.00000 -0.00002 -0.00002 0.18927 D87 0.19950 -0.00000 0.00000 -0.00002 -0.00002 0.19949 D88 -2.94156 -0.00000 0.00000 -0.00002 -0.00002 -2.94158 D89 -3.13219 -0.00000 0.00000 -0.00000 -0.00000 -3.13219 D90 0.02199 -0.00000 0.00000 -0.00000 -0.00000 0.02199 D91 0.00888 0.00000 0.00000 -0.00000 -0.00000 0.00888 D92 -3.12012 0.00000 0.00000 -0.00000 -0.00000 -3.12012 D93 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D94 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D95 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D96 3.13567 -0.00000 0.00000 -0.00000 -0.00000 3.13567 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D99 3.12443 -0.00000 0.00000 0.00000 0.00000 3.12443 D100 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13395 -0.00000 0.00000 0.00000 0.00000 3.13395 D104 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D110 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D111 -3.13895 -0.00000 0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.156807D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695249 5.257337 7.294677 2 9 0 -1.100816 8.022639 3.890963 3 9 0 3.912772 9.708389 3.997475 4 8 0 3.114905 5.640136 4.848037 5 1 0 3.295277 5.419606 3.912558 6 7 0 5.250513 7.453938 0.932564 7 7 0 4.383855 6.031063 2.448336 8 7 0 4.972039 7.081508 3.069431 9 7 0 2.056579 7.510317 8.469264 10 7 0 -0.504544 9.396258 15.391917 11 6 0 4.574721 6.304203 1.169934 12 6 0 5.477673 7.916557 2.150292 13 6 0 4.954536 7.172644 4.519321 14 6 0 3.552126 6.930103 5.046571 15 6 0 2.440541 8.033168 4.940775 16 6 0 1.079867 7.561364 4.598028 17 6 0 0.133632 8.438799 4.214258 18 6 0 0.374050 9.858599 4.381608 19 6 0 1.662480 10.257965 4.341392 20 6 0 2.679060 9.399449 4.452124 21 6 0 3.098830 7.552784 6.298594 22 6 0 2.318428 6.883489 7.359216 23 6 0 1.041547 5.476957 8.864611 24 6 0 1.332556 6.725921 9.338968 25 6 0 0.939174 7.282751 10.647948 26 6 0 0.403047 6.470692 11.655021 27 6 0 0.027902 7.009344 12.875158 28 6 0 0.191247 8.379797 13.107619 29 6 0 0.732475 9.200509 12.112303 30 6 0 1.102108 8.651016 10.894685 31 6 0 -0.193561 8.942233 14.371043 32 1 0 4.213598 5.649989 0.389926 33 1 0 5.989134 8.831504 2.408623 34 1 0 0.850604 6.506682 4.674669 35 1 0 -0.454852 10.488563 4.698911 36 1 0 3.738264 8.328417 6.707343 37 1 0 0.478253 4.686903 9.339025 38 1 0 0.285154 5.404504 11.496198 39 1 0 -0.385023 6.373625 13.649985 40 1 0 0.859586 10.261540 12.294751 41 1 0 1.521830 9.280142 10.119004 42 1 0 5.338632 8.148617 4.802733 43 1 0 5.601551 6.395976 4.935144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200975 0.000000 3 F 5.966641 5.290479 0.000000 4 O 2.854471 4.936053 4.232108 0.000000 5 H 3.745016 5.109000 4.333840 0.977900 0.000000 6 N 7.611927 7.029575 4.033086 4.814730 4.103878 7 N 5.595915 6.010754 4.018019 2.742558 1.924273 8 N 5.649571 6.200017 2.980573 2.947870 2.506853 9 N 2.566346 5.585021 5.317318 4.210809 5.164205 10 N 9.356017 11.598030 12.224705 11.763599 12.729025 11 C 6.848340 6.524473 4.474556 4.012542 3.153011 12 C 6.916854 6.805712 3.011921 4.247657 3.755422 13 C 4.689771 6.146919 2.790627 2.416791 2.488864 14 C 3.361565 4.917208 2.991579 1.376442 1.906189 15 C 3.715044 3.693701 2.421497 2.487965 2.935729 16 C 3.599882 2.338396 3.604960 2.809805 3.156745 17 C 4.695671 1.342226 3.992588 4.137896 4.382071 18 C 5.603851 2.405559 3.562679 5.052255 5.334626 19 C 5.807688 3.582649 2.341822 4.867297 5.124416 20 C 5.119089 4.061769 1.350628 3.805147 4.063250 21 C 2.869024 4.863587 3.256422 2.400541 3.206588 22 C 1.742666 5.001766 4.671541 2.913129 3.869966 23 C 1.714717 5.983927 7.059601 4.523086 5.441086 24 C 2.543111 6.106024 6.639592 4.952188 5.916474 25 C 3.989784 7.096889 7.678203 6.408663 7.374822 26 C 4.706869 8.059201 9.024348 7.374213 8.331597 27 C 6.082051 9.111340 10.059339 8.708558 9.671153 28 C 6.767723 9.313631 9.930238 9.180099 10.146274 29 C 6.299608 8.505219 8.730559 8.433373 9.386106 30 C 4.982864 7.368843 7.522591 7.048312 8.000131 31 C 8.198843 10.559396 11.183017 10.608366 11.574143 32 H 7.360152 6.791887 5.438338 4.591511 3.647647 33 H 7.421970 7.288278 2.757654 4.939308 4.599971 34 H 3.023033 2.592365 4.481785 2.430642 2.781902 35 H 6.223075 2.674104 4.491862 6.022679 6.354223 36 H 3.735023 5.607334 3.046007 3.327529 4.058108 37 H 2.446597 6.580423 8.095889 5.294296 6.157843 38 H 4.434277 8.161810 9.376241 7.229182 8.159208 39 H 6.779644 9.923211 11.079830 9.500621 10.453336 40 H 7.123280 8.915128 8.858482 9.049718 9.981887 41 H 4.918318 6.873724 6.585827 6.600805 7.521224 42 H 5.276696 6.504897 2.261505 3.352535 3.523523 43 H 4.703519 6.975534 3.834486 2.600441 2.705158 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185733 6.622384 6.151583 0.000000 10 N 15.683309 14.239286 13.681911 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815112 15.415075 12 C 1.322301 2.200080 1.340816 7.197105 14.605378 13 C 3.609925 2.432666 1.452858 4.910623 12.367673 14 C 4.481514 2.872432 2.438884 3.779965 11.382649 15 C 4.929219 3.741276 3.288779 3.587622 10.943396 16 C 5.553508 4.228396 4.209023 3.992874 11.062786 17 C 6.158079 5.194234 5.153935 4.760765 11.236728 18 C 6.438804 5.870785 5.529516 5.005424 11.054980 19 C 5.688291 5.371801 4.760351 4.974355 11.293920 20 C 4.773331 4.274051 3.541531 4.482601 11.393613 21 C 5.782195 4.334906 3.762779 2.408298 9.953453 22 C 7.086916 5.395309 5.048080 1.301417 8.877357 23 C 9.194630 7.255800 7.183834 2.306760 7.768979 24 C 9.303119 7.567963 7.258056 1.376907 6.866136 25 C 10.630411 8.981435 8.587108 2.459074 5.390406 26 C 11.808293 10.040077 9.744800 3.736849 4.831879 27 C 13.042196 11.342397 10.981893 4.876311 3.509264 28 C 13.216858 11.692511 11.194050 5.074426 2.595252 29 C 12.183995 10.806027 10.209682 4.228680 3.510613 30 C 10.857537 9.432647 8.869855 2.845150 4.833406 31 C 14.575516 13.098801 12.564719 6.476458 1.159755 32 H 2.150321 2.100299 3.131170 8.566752 16.166481 33 H 2.149884 3.228152 2.129233 7.344514 14.527654 34 H 5.853191 4.203170 4.460207 4.106167 11.182373 35 H 7.479673 6.953236 6.611685 5.421513 10.748767 36 H 6.033215 4.881983 4.038736 2.569380 9.724378 37 H 10.054827 8.033809 8.076885 3.349518 7.731844 38 H 11.850964 9.952675 9.787219 4.090811 5.633324 39 H 13.952030 12.179346 11.880544 5.838952 3.490690 40 H 12.500486 11.281369 10.589211 4.861725 3.493137 41 H 10.081110 8.808339 8.150731 2.477878 5.650070 42 H 3.933008 3.307388 2.068199 4.962131 12.158542 43 H 4.154895 2.792876 2.084976 5.128215 12.475184 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057803 3.615142 1.517752 0.000000 15 C 4.665114 4.126083 2.690408 1.569575 0.000000 16 C 5.054334 5.045619 3.894914 2.590704 1.480374 17 C 5.792036 5.752519 4.993729 3.828186 2.452385 18 C 6.371360 5.898922 5.311702 4.372464 2.813406 19 C 5.845642 4.983856 4.515362 3.891363 2.431946 20 C 4.893552 3.915308 3.184488 2.685755 1.470508 21 C 5.480909 4.795793 2.598838 1.469956 1.583599 22 C 6.613141 6.179073 3.885573 2.621548 2.680584 23 C 8.507392 8.409099 6.088381 4.795005 4.887524 24 C 8.799012 8.383119 6.045436 4.836617 4.720236 25 C 10.198407 9.654524 7.327709 6.190905 5.948870 26 C 11.285727 10.871165 8.492761 7.334805 7.188450 27 C 12.577085 12.064236 9.701463 8.585640 8.356044 28 C 12.885312 12.174724 9.894695 8.853114 8.478020 29 C 11.953530 11.108875 8.921401 7.939128 7.463979 30 C 10.589493 9.805581 7.594211 6.569975 6.133693 31 C 14.281632 13.511538 11.255699 10.248152 9.833354 32 H 1.080193 3.135937 4.463113 4.874482 5.434473 33 H 3.149947 1.079563 2.877022 4.063631 4.431889 34 H 5.117931 5.456189 4.160517 2.759678 2.220106 35 H 7.433651 6.950219 6.347366 5.370232 3.804046 36 H 5.954831 4.895088 2.757275 2.179012 2.211791 37 H 9.280666 9.332886 7.031754 5.736359 5.864527 38 H 11.217914 10.982652 8.579410 7.389064 7.384386 39 H 13.429652 12.999799 10.607466 9.477845 9.305280 40 H 12.378380 11.390159 9.314891 8.419285 7.845128 41 H 9.912730 9.000468 6.897931 5.947635 5.404908 42 H 4.145196 2.666201 1.086451 2.176198 2.903673 43 H 3.903794 3.175360 1.093047 2.120814 3.559834 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770732 2.379686 1.349505 0.000000 20 C 2.440750 2.731049 2.351353 1.335195 0.000000 21 C 2.639737 3.731203 4.051672 3.634796 2.644962 22 C 3.101243 4.133169 4.636598 4.574344 3.861514 23 C 4.748679 5.587718 6.304098 6.610832 6.126779 24 C 4.820615 5.534801 5.942039 6.128617 5.730800 25 C 6.057966 6.586176 6.798630 7.010543 6.774647 26 C 7.172782 7.701362 8.023795 8.331793 8.101825 27 C 8.361951 8.778707 8.965403 9.276343 9.148154 28 C 8.594918 8.893743 8.852318 9.085085 9.063470 29 C 7.698818 7.957256 7.766929 7.897479 7.906143 30 C 6.390284 6.753598 6.663970 6.770668 6.674842 31 C 9.951896 10.174516 10.047423 10.284451 10.336631 32 H 5.584062 6.248928 6.956152 6.584507 5.737134 33 H 5.523373 6.140150 6.039600 4.948770 3.931291 34 H 1.082030 2.111658 3.398284 3.852576 3.429413 35 H 3.306666 2.186947 1.088400 2.159651 3.326932 36 H 3.479174 4.384179 4.366742 3.691851 2.712017 37 H 5.576874 6.360717 7.164725 7.577300 7.136767 38 H 7.271064 7.890283 8.394299 8.754677 8.444486 39 H 9.246326 9.672998 9.930964 10.292243 10.156025 40 H 8.159597 8.315273 7.938258 7.993783 8.096942 41 H 5.799199 6.123804 5.879602 5.861460 5.785062 42 H 4.303934 5.246192 5.267681 4.263365 2.959870 43 H 4.681603 5.881407 6.294675 5.548314 4.218426 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863529 3.588525 2.540012 1.475885 0.000000 26 C 6.093397 4.721549 3.030111 2.508630 1.400381 27 C 7.278538 5.973941 4.411368 3.779826 2.421907 28 C 7.449887 6.309357 5.210816 4.270904 2.795154 29 C 6.489518 5.520477 4.950541 3.764978 2.421746 30 C 5.130016 4.135593 3.768224 2.485830 1.399849 31 C 8.828071 7.727499 6.622267 5.706386 4.230651 32 H 6.306797 7.326949 9.050532 9.462737 10.891041 33 H 5.012071 6.463529 8.798374 8.610859 9.787094 34 H 2.964116 3.082739 4.318843 4.694255 6.024134 35 H 4.879185 5.269238 6.686439 6.235578 6.900115 36 H 1.085153 2.128072 4.478494 3.909076 4.945370 37 H 4.932031 3.482941 1.080072 2.210753 2.943494 38 H 6.288639 4.841098 2.739094 2.738035 2.162194 39 H 8.220134 6.866031 5.073354 4.653929 3.404737 40 H 6.950214 6.156213 5.889924 4.632596 3.404626 41 H 4.479534 3.740982 4.033409 2.677372 2.146821 42 H 2.758501 4.154249 6.488572 6.216924 7.366919 43 H 3.075844 4.110072 6.089249 6.142220 7.426996 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787701 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920411 13.238161 13.615097 12.733363 11.359467 33 H 11.057743 12.182155 12.177358 11.042193 9.794327 34 H 6.994777 8.256968 8.663599 7.911324 6.584073 35 H 8.078784 8.898822 8.693142 7.617559 6.647430 36 H 6.249346 7.317696 7.317616 6.245711 4.958550 37 H 2.924276 4.254501 5.284140 5.303615 4.303890 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609837 9.729637 9.773441 8.703618 7.437232 43 H 8.496280 9.720371 9.999815 9.115093 7.800406 31 32 33 34 35 31 C 0.000000 32 H 15.024432 0.000000 33 H 13.466160 4.165298 0.000000 34 H 10.051958 5.513862 6.078179 0.000000 35 H 9.798446 7.985836 7.036777 4.190487 0.000000 36 H 8.635294 6.878203 4.878371 3.973545 5.126622 37 H 6.624226 9.745087 9.776401 5.020604 7.487364 38 H 4.583604 11.783133 11.263381 6.933094 8.520469 39 H 2.674758 14.053474 13.154439 9.060948 9.851869 40 H 2.675944 13.200025 11.229104 8.494980 7.712073 41 H 4.597454 10.727468 8.922334 6.146821 5.894486 42 H 11.080954 5.194392 2.573178 4.780664 6.249047 43 H 11.362348 4.810604 3.530626 4.759371 7.313351 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588351 2.281586 0.000000 39 H 8.308007 4.708997 2.455021 0.000000 40 H 6.575931 6.321259 4.955649 4.301348 0.000000 41 H 4.178252 4.774439 4.294951 4.954973 2.477011 42 H 2.494203 7.495646 8.824414 10.685724 8.980904 43 H 3.216654 6.968737 8.502620 10.572986 9.570404 41 42 43 41 H 0.000000 42 H 6.641616 0.000000 43 H 7.199649 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248745 0.0642518 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8915373327 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8574202353 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000010 -0.000002 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1362. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1277 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1362. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2432 2008. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001517 -0.000000352 0.000000211 2 9 -0.000000034 -0.000002189 -0.000000048 3 9 -0.000001280 0.000001022 0.000000024 4 8 0.000001447 0.000000495 -0.000000140 5 1 0.000001475 0.000000575 0.000000280 6 7 0.000000452 0.000001884 0.000000033 7 7 0.000001131 0.000001365 0.000000155 8 7 0.000000524 0.000001668 0.000000048 9 7 -0.000000121 0.000000156 -0.000000130 10 7 -0.000001591 -0.000001273 -0.000000000 11 6 0.000000902 0.000001257 0.000000321 12 6 -0.000000182 0.000002012 0.000000063 13 6 0.000000542 0.000001773 -0.000000011 14 6 0.000000220 0.000000611 0.000000179 15 6 -0.000000005 0.000000633 -0.000000205 16 6 0.000000158 -0.000000777 -0.000000013 17 6 -0.000000770 -0.000001653 -0.000000163 18 6 -0.000001362 -0.000001252 -0.000000076 19 6 -0.000001257 -0.000000400 -0.000000107 20 6 -0.000001584 -0.000000002 -0.000000199 21 6 0.000000229 0.000000613 0.000000054 22 6 0.000000521 0.000000135 0.000000050 23 6 0.000001437 -0.000000752 0.000000051 24 6 0.000000384 -0.000000594 0.000000035 25 6 0.000000123 -0.000000634 -0.000000061 26 6 0.000000586 -0.000001060 0.000000073 27 6 0.000000223 -0.000000975 0.000000128 28 6 -0.000000802 -0.000000975 0.000000071 29 6 -0.000001375 -0.000000735 -0.000000007 30 6 -0.000000841 -0.000000427 -0.000000018 31 6 -0.000000903 -0.000001562 -0.000000707 32 1 0.000001443 0.000001096 0.000000157 33 1 -0.000000650 0.000002287 0.000000100 34 1 0.000000771 -0.000000985 0.000000054 35 1 -0.000001909 -0.000001815 -0.000000198 36 1 -0.000000491 0.000000956 0.000000037 37 1 0.000001857 -0.000000967 0.000000068 38 1 0.000001364 -0.000001035 0.000000063 39 1 0.000000665 -0.000001389 -0.000000099 40 1 -0.000002013 -0.000000672 -0.000000230 41 1 -0.000001281 -0.000000281 -0.000000108 42 1 -0.000000310 0.000001996 0.000000081 43 1 0.000000792 0.000002222 0.000000185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002287 RMS 0.000000930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000468 RMS 0.000000138 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 31 32 33 36 DE= 6.37D-12 DEPred=-1.16D-11 R=-5.50D-01 Trust test=-5.50D-01 RLast= 8.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00206 0.00286 0.00464 0.01088 0.01128 Eigenvalues --- 0.01303 0.01463 0.01542 0.01554 0.01807 Eigenvalues --- 0.01862 0.01880 0.01942 0.01984 0.02074 Eigenvalues --- 0.02099 0.02116 0.02151 0.02162 0.02187 Eigenvalues --- 0.02208 0.02213 0.02217 0.02294 0.02371 Eigenvalues --- 0.02444 0.02492 0.02528 0.02584 0.02665 Eigenvalues --- 0.02797 0.03428 0.05011 0.05421 0.05475 Eigenvalues --- 0.05614 0.05834 0.06442 0.06892 0.06953 Eigenvalues --- 0.07209 0.08102 0.09192 0.10260 0.12316 Eigenvalues --- 0.13177 0.13817 0.15756 0.15859 0.15962 Eigenvalues --- 0.15994 0.15999 0.16001 0.16006 0.16078 Eigenvalues --- 0.16675 0.17732 0.18805 0.19819 0.20512 Eigenvalues --- 0.21995 0.22183 0.22789 0.22919 0.23734 Eigenvalues --- 0.23936 0.24152 0.24394 0.24688 0.24816 Eigenvalues --- 0.25016 0.25029 0.25443 0.25958 0.27228 Eigenvalues --- 0.28927 0.29629 0.30446 0.30759 0.32206 Eigenvalues --- 0.33215 0.33621 0.34217 0.34818 0.34854 Eigenvalues --- 0.35070 0.35157 0.35249 0.35343 0.35365 Eigenvalues --- 0.35411 0.35434 0.35574 0.35607 0.35767 Eigenvalues --- 0.35974 0.36045 0.36456 0.39844 0.41971 Eigenvalues --- 0.42521 0.42918 0.44170 0.45785 0.46135 Eigenvalues --- 0.46600 0.47532 0.48114 0.48969 0.49925 Eigenvalues --- 0.50176 0.50762 0.51396 0.52262 0.53694 Eigenvalues --- 0.54239 0.56367 0.56890 0.57935 0.60320 Eigenvalues --- 0.64322 0.67111 1.27998 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-3.67247617D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06093863D-03 Quartic linear search produced a step of -0.42898. Iteration 1 RMS(Cart)= 0.00001755 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24035 -0.00000 -0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 -0.00000 -0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 -0.00000 -0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 0.00000 -0.00000 0.00000 0.00000 2.60110 R7 2.55982 0.00000 0.00000 0.00000 0.00000 2.55982 R8 2.49879 -0.00000 -0.00000 0.00000 0.00000 2.49879 R9 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 -0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 -0.00000 -0.00000 0.00000 -0.00000 2.74550 R13 2.45932 0.00000 -0.00000 0.00000 0.00000 2.45932 R14 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R15 2.19162 0.00000 0.00000 0.00000 0.00000 2.19162 R16 2.04127 -0.00000 -0.00000 0.00000 -0.00000 2.04127 R17 2.04008 -0.00000 -0.00000 0.00000 0.00000 2.04008 R18 2.86814 0.00000 0.00000 -0.00000 0.00000 2.86814 R19 2.05309 -0.00000 -0.00000 0.00000 0.00000 2.05309 R20 2.06556 -0.00000 -0.00000 0.00000 -0.00000 2.06556 R21 2.96607 0.00000 0.00000 -0.00000 -0.00000 2.96606 R22 2.77781 0.00000 -0.00000 0.00000 0.00000 2.77782 R23 2.79750 -0.00000 -0.00000 0.00000 0.00000 2.79750 R24 2.77886 -0.00000 -0.00000 0.00000 0.00000 2.77886 R25 2.99257 -0.00000 0.00000 -0.00000 0.00000 2.99257 R26 2.54414 0.00000 0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R28 2.73954 0.00000 -0.00000 0.00000 0.00000 2.73954 R29 2.55019 0.00000 0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 0.00000 0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 -0.00000 0.00000 -0.00000 -0.00000 2.52315 R32 2.79136 0.00000 0.00000 -0.00000 0.00000 2.79137 R33 2.05064 -0.00000 -0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 -0.00000 -0.00000 -0.00000 -0.00000 2.58389 R35 2.04104 -0.00000 -0.00000 0.00000 -0.00000 2.04104 R36 2.78902 0.00000 -0.00000 -0.00000 -0.00000 2.78902 R37 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R38 2.64533 0.00000 0.00000 -0.00000 0.00000 2.64533 R39 2.61822 -0.00000 0.00000 -0.00000 0.00000 2.61822 R40 2.04918 -0.00000 -0.00000 0.00000 -0.00000 2.04918 R41 2.64485 -0.00000 0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 -0.00000 -0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R44 2.71270 -0.00000 -0.00000 -0.00000 -0.00000 2.71270 R45 2.61928 -0.00000 -0.00000 -0.00000 -0.00000 2.61928 R46 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 -0.00000 -0.00000 0.00000 0.00000 2.04723 A1 1.55370 0.00000 0.00000 0.00000 0.00000 1.55370 A2 1.86579 0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79392 -0.00000 -0.00000 0.00000 -0.00000 1.79392 A4 1.79324 -0.00000 -0.00000 0.00000 0.00000 1.79324 A5 1.90961 0.00000 -0.00000 0.00000 -0.00000 1.90961 A6 2.09550 -0.00000 -0.00000 0.00000 0.00000 2.09550 A7 2.27783 0.00000 0.00000 -0.00000 -0.00000 2.27783 A8 1.94999 -0.00000 -0.00000 0.00000 -0.00000 1.94999 A9 2.00108 0.00000 0.00000 -0.00000 -0.00000 2.00108 A10 2.15832 -0.00000 0.00000 -0.00000 0.00000 2.15832 A11 2.12379 -0.00000 -0.00000 0.00000 0.00000 2.12379 A12 1.92690 -0.00000 0.00000 -0.00000 0.00000 1.92690 A13 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A14 2.14415 -0.00000 -0.00000 0.00000 -0.00000 2.14415 A15 1.92601 -0.00000 -0.00000 -0.00000 -0.00000 1.92600 A16 1.88853 0.00000 0.00000 -0.00000 -0.00000 1.88853 A17 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A18 1.96016 0.00000 0.00000 -0.00000 -0.00000 1.96016 A19 1.87680 -0.00000 -0.00000 0.00000 0.00000 1.87680 A20 1.90688 -0.00000 0.00000 -0.00000 -0.00000 1.90688 A21 1.97487 -0.00000 0.00000 0.00000 0.00000 1.97487 A22 2.00859 0.00000 0.00000 0.00000 0.00000 2.00860 A23 2.00633 -0.00000 0.00000 -0.00000 0.00000 2.00633 A24 2.11609 -0.00000 -0.00000 0.00000 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2.09610 0.00000 0.00000 -0.00000 -0.00000 2.09610 A44 2.19267 -0.00000 -0.00000 -0.00000 -0.00000 2.19267 A45 2.02851 0.00000 0.00000 0.00000 0.00000 2.02851 A46 2.13351 0.00000 -0.00000 0.00000 -0.00000 2.13351 A47 1.92954 -0.00000 0.00000 0.00000 0.00000 1.92954 A48 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A49 1.99225 -0.00000 0.00000 -0.00000 -0.00000 1.99225 A50 2.19586 -0.00000 -0.00000 -0.00000 -0.00000 2.19586 A51 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A52 1.93209 0.00000 -0.00000 0.00000 0.00000 1.93209 A53 2.10284 0.00000 0.00000 -0.00000 0.00000 2.10284 A54 2.24820 -0.00000 -0.00000 0.00000 -0.00000 2.24820 A55 1.99670 0.00000 0.00000 -0.00000 0.00000 1.99670 A56 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A57 2.20879 -0.00000 -0.00000 -0.00000 -0.00000 2.20879 A58 2.11891 -0.00000 -0.00000 -0.00000 -0.00000 2.11891 A59 2.08757 0.00000 0.00000 0.00000 0.00000 2.08757 A60 2.07671 -0.00000 0.00000 -0.00000 0.00000 2.07671 A61 2.10775 -0.00000 -0.00000 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D3 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D4 3.12197 -0.00000 -0.00000 0.00000 -0.00000 3.12197 D5 -0.84940 0.00000 0.00000 -0.00001 -0.00000 -0.84940 D6 1.68805 -0.00000 0.00000 -0.00000 -0.00000 1.68805 D7 2.91111 -0.00000 0.00000 -0.00000 -0.00000 2.91110 D8 -0.00816 -0.00000 -0.00000 -0.00000 -0.00000 -0.00816 D9 3.13412 -0.00000 -0.00000 0.00000 -0.00000 3.13412 D10 0.00732 0.00000 0.00000 -0.00000 0.00000 0.00732 D11 -3.13052 0.00000 -0.00000 0.00000 0.00000 -3.13052 D12 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 D13 3.11970 -0.00000 0.00000 0.00000 0.00000 3.11970 D14 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.13673 0.00000 0.00000 0.00000 0.00000 -3.13673 D16 -0.00450 -0.00000 -0.00000 0.00000 -0.00000 -0.00450 D17 3.13351 0.00000 0.00000 -0.00000 -0.00000 3.13350 D18 -3.12184 0.00000 -0.00000 -0.00000 -0.00000 -3.12184 D19 0.01617 0.00000 -0.00000 -0.00000 -0.00000 0.01617 D20 -0.84256 0.00000 0.00000 0.00001 0.00001 -0.84255 D21 -2.99357 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0.00000 0.00001 -0.03496 D40 -2.58471 -0.00000 0.00000 -0.00000 -0.00000 -2.58471 D41 2.44943 -0.00000 0.00000 0.00001 0.00001 2.44943 D42 -0.10032 -0.00000 0.00000 0.00000 0.00000 -0.10032 D43 0.07800 0.00000 -0.00000 -0.00000 -0.00000 0.07800 D44 2.67106 0.00000 -0.00000 0.00000 -0.00000 2.67106 D45 -2.39295 0.00000 -0.00000 0.00000 -0.00000 -2.39295 D46 0.20011 0.00000 -0.00000 0.00000 0.00000 0.20011 D47 -2.89969 -0.00000 0.00000 -0.00002 -0.00002 -2.89970 D48 0.25883 -0.00000 0.00000 -0.00002 -0.00001 0.25882 D49 -0.27818 -0.00000 0.00000 -0.00001 -0.00001 -0.27819 D50 2.88034 0.00000 0.00000 -0.00001 -0.00001 2.88033 D51 2.27672 -0.00000 0.00000 -0.00002 -0.00002 2.27671 D52 -0.84795 0.00000 0.00000 -0.00002 -0.00001 -0.84796 D53 0.06503 -0.00000 -0.00000 0.00002 0.00002 0.06505 D54 3.09161 0.00000 -0.00000 0.00002 0.00002 3.09162 D55 -2.50838 -0.00000 -0.00000 0.00002 0.00001 -2.50837 D56 0.51820 0.00000 -0.00000 0.00001 0.00001 0.51821 D57 1.22660 0.00000 -0.00000 0.00002 0.00002 1.22662 D58 -2.03000 0.00000 -0.00000 0.00002 0.00002 -2.02998 D59 -0.22249 0.00000 -0.00000 0.00001 0.00001 -0.22248 D60 -2.56454 0.00000 0.00000 0.00001 0.00001 -2.56453 D61 2.28300 0.00000 -0.00000 0.00000 0.00000 2.28300 D62 -0.05905 0.00000 0.00000 -0.00000 -0.00000 -0.05905 D63 3.13257 0.00000 0.00000 0.00000 0.00000 3.13257 D64 -0.20337 0.00000 -0.00000 0.00000 0.00000 -0.20337 D65 -0.02615 -0.00000 -0.00000 0.00000 0.00000 -0.02615 D66 2.92110 -0.00000 -0.00000 0.00000 0.00000 2.92110 D67 -2.83580 -0.00000 -0.00000 0.00000 0.00000 -2.83580 D68 0.48865 -0.00000 -0.00000 0.00001 0.00000 0.48866 D69 0.49639 -0.00000 -0.00000 0.00000 0.00000 0.49639 D70 -2.46235 -0.00000 -0.00000 0.00000 0.00000 -2.46234 D71 -0.26150 -0.00000 0.00000 -0.00000 -0.00000 -0.26150 D72 2.68490 -0.00000 0.00000 -0.00000 -0.00000 2.68490 D73 2.76702 0.00000 0.00000 -0.00001 -0.00001 2.76701 D74 -0.25585 -0.00000 0.00000 -0.00000 -0.00000 -0.25585 D75 -0.07129 0.00000 0.00001 -0.00000 0.00001 -0.07128 D76 3.05461 0.00000 0.00001 -0.00001 0.00001 3.05461 D77 1.26038 0.00000 0.00001 -0.00001 0.00000 1.26038 D78 -1.89691 0.00000 0.00001 -0.00001 0.00000 -1.89691 D79 -2.68654 0.00000 0.00001 -0.00001 0.00001 -2.68654 D80 0.43935 0.00000 0.00001 -0.00001 0.00000 0.43936 D81 0.00837 -0.00000 -0.00000 -0.00000 -0.00000 0.00837 D82 3.13965 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D83 -3.12118 0.00000 0.00000 -0.00000 0.00000 -3.12118 D84 0.01010 -0.00000 0.00000 -0.00000 -0.00000 0.01010 D85 -2.95284 0.00000 0.00001 -0.00000 0.00001 -2.95284 D86 0.18927 0.00000 0.00001 0.00000 0.00001 0.18928 D87 0.19949 0.00000 0.00001 0.00000 0.00001 0.19949 D88 -2.94158 0.00000 0.00001 0.00000 0.00001 -2.94157 D89 -3.13219 0.00000 0.00000 0.00000 0.00000 -3.13219 D90 0.02199 0.00000 0.00000 0.00000 0.00000 0.02199 D91 0.00888 -0.00000 0.00000 -0.00000 -0.00000 0.00888 D92 -3.12012 0.00000 0.00000 0.00000 0.00000 -3.12012 D93 3.13415 -0.00000 -0.00000 -0.00000 -0.00000 3.13415 D94 -0.00644 -0.00000 -0.00000 -0.00000 -0.00000 -0.00644 D95 -0.00693 -0.00000 -0.00000 -0.00000 -0.00000 -0.00693 D96 3.13567 0.00000 0.00000 0.00000 0.00000 3.13567 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D99 3.12443 0.00000 -0.00000 0.00000 0.00000 3.12443 D100 -0.01088 -0.00000 -0.00000 0.00000 -0.00000 -0.01088 D101 -0.00138 -0.00000 -0.00000 -0.00000 -0.00000 -0.00138 D102 -3.13954 -0.00000 -0.00000 -0.00000 -0.00000 -3.13954 D103 3.13395 -0.00000 -0.00000 -0.00000 -0.00000 3.13395 D104 -0.00421 -0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D105 0.00330 -0.00000 -0.00000 -0.00000 -0.00000 0.00330 D106 -3.14002 -0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00186 -0.00000 -0.00000 0.00000 0.00000 -0.00186 D109 0.00091 0.00000 0.00000 0.00000 0.00000 0.00092 D110 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 -0.00000 -0.00000 -0.00000 0.00163 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 0.000018 0.000004 NO Predicted change in Energy=-2.930178D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695263 5.257335 7.294677 2 9 0 -1.100824 8.022661 3.891005 3 9 0 3.912770 9.708383 3.997447 4 8 0 3.114905 5.640135 4.848036 5 1 0 3.295272 5.419605 3.912556 6 7 0 5.250517 7.453926 0.932558 7 7 0 4.383845 6.031063 2.448332 8 7 0 4.972038 7.081503 3.069425 9 7 0 2.056584 7.510318 8.469261 10 7 0 -0.504577 9.396261 15.391900 11 6 0 4.574713 6.304198 1.169929 12 6 0 5.477681 7.916545 2.150285 13 6 0 4.954538 7.172642 4.519316 14 6 0 3.552128 6.930102 5.046567 15 6 0 2.440547 8.033168 4.940773 16 6 0 1.079867 7.561371 4.598037 17 6 0 0.133630 8.438812 4.214287 18 6 0 0.374056 9.858611 4.381644 19 6 0 1.662488 10.257970 4.341411 20 6 0 2.679065 9.399448 4.452121 21 6 0 3.098837 7.552785 6.298592 22 6 0 2.318435 6.883489 7.359214 23 6 0 1.041563 5.476953 8.864612 24 6 0 1.332564 6.725920 9.338967 25 6 0 0.939178 7.282750 10.647945 26 6 0 0.403061 6.470688 11.655021 27 6 0 0.027908 7.009341 12.875156 28 6 0 0.191234 8.379798 13.107610 29 6 0 0.732451 9.200512 12.112290 30 6 0 1.102093 8.651018 10.894675 31 6 0 -0.193584 8.942235 14.371030 32 1 0 4.213583 5.649986 0.389923 33 1 0 5.989151 8.831488 2.408615 34 1 0 0.850601 6.506689 4.674672 35 1 0 -0.454838 10.488576 4.698966 36 1 0 3.738271 8.328417 6.707340 37 1 0 0.478272 4.686897 9.339028 38 1 0 0.285182 5.404498 11.496205 39 1 0 -0.385008 6.373621 13.649986 40 1 0 0.859546 10.261546 12.294732 41 1 0 1.521807 9.280146 10.118991 42 1 0 5.338634 8.148615 4.802724 43 1 0 5.601553 6.395974 4.935139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200973 0.000000 3 F 5.966648 5.290474 0.000000 4 O 2.854466 4.936062 4.232107 0.000000 5 H 3.745010 5.109013 4.333835 0.977900 0.000000 6 N 7.611925 7.029609 4.033074 4.814732 4.103880 7 N 5.595908 6.010770 4.018003 2.742555 1.924272 8 N 5.649566 6.200034 2.980565 2.947871 2.506855 9 N 2.566346 5.584994 5.317334 4.210808 5.164203 10 N 9.356016 11.597969 12.224727 11.763597 12.729022 11 C 6.848335 6.524499 4.474539 4.012541 3.153010 12 C 6.916853 6.805740 3.011916 4.247660 3.755425 13 C 4.689766 6.146927 2.790628 2.416792 2.488867 14 C 3.361562 4.917212 2.991581 1.376442 1.906189 15 C 3.715046 3.693701 2.421497 2.487964 2.935727 16 C 3.599884 2.338396 3.604956 2.809809 3.156749 17 C 4.695669 1.342226 3.992585 4.137902 4.382081 18 C 5.603846 2.405559 3.562678 5.052258 5.334634 19 C 5.807685 3.582648 2.341822 4.867297 5.124419 20 C 5.119092 4.061768 1.350628 3.805147 4.063249 21 C 2.869024 4.863580 3.256433 2.400542 3.206588 22 C 1.742666 5.001752 4.671553 2.913127 3.869963 23 C 1.714717 5.983914 7.059612 4.523081 5.441080 24 C 2.543111 6.105998 6.639607 4.952185 5.916470 25 C 3.989784 7.096853 7.678220 6.408660 7.374819 26 C 4.706869 8.059172 9.024365 7.374210 8.331592 27 C 6.082051 9.111302 10.059358 8.708555 9.671149 28 C 6.767723 9.313580 9.930259 9.180097 10.146271 29 C 6.299607 8.505161 8.730581 8.433372 9.386104 30 C 4.982863 7.368791 7.522611 7.048311 8.000128 31 C 8.198842 10.559339 11.183038 10.608364 11.574140 32 H 7.360146 6.791913 5.438318 4.591510 3.647645 33 H 7.421970 7.288307 2.757660 4.939311 4.599974 34 H 3.023039 2.592367 4.481780 2.430647 2.781903 35 H 6.223065 2.674106 4.491863 6.022679 6.354229 36 H 3.735023 5.607324 3.046026 3.327530 4.058109 37 H 2.446597 6.580412 8.095899 5.294290 6.157836 38 H 4.434278 8.161792 9.376256 7.229177 8.159203 39 H 6.779644 9.923177 11.079848 9.500617 10.453332 40 H 7.123279 8.915060 8.858505 9.049717 9.981885 41 H 4.918318 6.873666 6.585848 6.600804 7.521223 42 H 5.276692 6.504899 2.261511 3.352536 3.523524 43 H 4.703512 6.975542 3.834489 2.600442 2.705163 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185737 6.622381 6.151584 0.000000 10 N 15.683315 14.239283 13.681916 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815110 15.415074 12 C 1.322301 2.200080 1.340816 7.197110 14.605388 13 C 3.609925 2.432666 1.452858 4.910624 12.367680 14 C 4.481516 2.872429 2.438884 3.779966 11.382650 15 C 4.929223 3.741269 3.288778 3.587622 10.943393 16 C 5.553522 4.228397 4.209029 3.992864 11.062765 17 C 6.158107 5.194245 5.153949 4.760742 11.236684 18 C 6.438834 5.870794 5.529529 5.005397 11.054931 19 C 5.688312 5.371803 4.760358 4.974340 11.293894 20 C 4.773337 4.274045 3.541531 4.482601 11.393611 21 C 5.782198 4.334903 3.762779 2.408299 9.953455 22 C 7.086918 5.395304 5.048079 1.301417 8.877357 23 C 9.194629 7.255793 7.183830 2.306760 7.768978 24 C 9.303121 7.567958 7.258056 1.376907 6.866135 25 C 10.630414 8.981431 8.587108 2.459074 5.390406 26 C 11.808294 10.040071 9.744799 3.736848 4.831879 27 C 13.042199 11.342392 10.981893 4.876311 3.509264 28 C 13.216863 11.692508 11.194053 5.074427 2.595252 29 C 12.184002 10.806024 10.209687 4.228681 3.510612 30 C 10.857543 9.432644 8.869859 2.845151 4.833406 31 C 14.575522 13.098798 12.564722 6.476459 1.159756 32 H 2.150321 2.100299 3.131170 8.566749 16.166476 33 H 2.149884 3.228152 2.129233 7.344522 14.527669 34 H 5.853199 4.203168 4.460210 4.106163 11.182357 35 H 7.479706 6.953246 6.611697 5.421475 10.748696 36 H 6.033219 4.881982 4.038738 2.569382 9.724384 37 H 10.054825 8.033802 8.076880 3.349518 7.731841 38 H 11.850963 9.952668 9.787215 4.090810 5.633324 39 H 13.952031 12.179341 11.880543 5.838952 3.490690 40 H 12.500495 11.281368 10.589219 4.861727 3.493136 41 H 10.081117 8.808338 8.150737 2.477880 5.650069 42 H 3.933007 3.307388 2.068199 4.962133 12.158552 43 H 4.154894 2.792880 2.084977 5.128215 12.475192 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057802 3.615145 1.517752 0.000000 15 C 4.665111 4.126089 2.690406 1.569573 0.000000 16 C 5.054340 5.045633 3.894917 2.590706 1.480375 17 C 5.792056 5.752543 4.993734 3.828189 2.452385 18 C 6.371380 5.898947 5.311704 4.372463 2.813405 19 C 5.845653 4.983874 4.515362 3.891361 2.431944 20 C 4.893551 3.915317 3.184487 2.685754 1.470508 21 C 5.480908 4.795797 2.598838 1.469957 1.583599 22 C 6.613139 6.179076 3.885572 2.621547 2.680584 23 C 8.507387 8.409099 6.088377 4.795003 4.887526 24 C 8.799009 8.383122 6.045436 4.836616 4.720237 25 C 10.198405 9.654530 7.327710 6.190905 5.948870 26 C 11.285724 10.871168 8.492760 7.334805 7.188451 27 C 12.577082 12.064241 9.701464 8.585640 8.356044 28 C 12.885310 12.174732 9.894700 8.853115 8.478018 29 C 11.953530 11.108885 8.921409 7.939130 7.463976 30 C 10.589492 9.805590 7.594217 6.569977 6.133690 31 C 14.281630 13.511547 11.255705 10.248154 9.833351 32 H 1.080193 3.135938 4.463113 4.874480 5.434469 33 H 3.149948 1.079563 2.877021 4.063636 4.431899 34 H 5.117933 5.456198 4.160520 2.759680 2.220107 35 H 7.433674 6.950245 6.347364 5.370227 3.804044 36 H 5.954831 4.895093 2.757276 2.179014 2.211791 37 H 9.280661 9.332885 7.031750 5.736356 5.864529 38 H 11.217909 10.982652 8.579405 7.389061 7.384388 39 H 13.429649 12.999802 10.607465 9.477844 9.305281 40 H 12.378381 11.390172 9.314902 8.419289 7.845123 41 H 9.912730 9.000480 6.897941 5.947638 5.404904 42 H 4.145196 2.666201 1.086451 2.176198 2.903669 43 H 3.903796 3.175357 1.093047 2.120814 3.559831 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412946 1.449705 0.000000 19 C 2.770731 2.379685 1.349504 0.000000 20 C 2.440749 2.731049 2.351354 1.335195 0.000000 21 C 2.639735 3.731196 4.051660 3.634788 2.644963 22 C 3.101238 4.133155 4.636581 4.574333 3.861515 23 C 4.748677 5.587708 6.304086 6.610826 6.126783 24 C 4.820608 5.534781 5.942015 6.128605 5.730802 25 C 6.057954 6.586148 6.798599 7.010527 6.774648 26 C 7.172774 7.701340 8.023770 8.331780 8.101827 27 C 8.361941 8.778679 8.965372 9.276327 9.148156 28 C 8.594901 8.893705 8.852276 9.085063 9.063470 29 C 7.698797 7.957212 7.766880 7.897452 7.906141 30 C 6.390265 6.753558 6.663924 6.770644 6.674840 31 C 9.951877 10.174475 10.047377 10.284426 10.336630 32 H 5.584066 6.248946 6.956172 6.584516 5.737131 33 H 5.523390 6.140177 6.039629 4.948794 3.931305 34 H 1.082030 2.111659 3.398285 3.852574 3.429412 35 H 3.306665 2.186948 1.088400 2.159651 3.326932 36 H 3.479172 4.384170 4.366726 3.691839 2.712017 37 H 5.576874 6.360709 7.164715 7.577295 7.136771 38 H 7.271062 7.890270 8.394283 8.754669 8.444490 39 H 9.246318 9.672974 9.930936 10.292229 10.156028 40 H 8.159572 8.315222 7.938200 7.993751 8.096939 41 H 5.799176 6.123758 5.879549 5.861431 5.785058 42 H 4.303934 5.246193 5.267677 4.263360 2.959867 43 H 4.681606 5.881412 6.294675 5.548311 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540012 1.475885 0.000000 26 C 6.093397 4.721549 3.030111 2.508630 1.400381 27 C 7.278539 5.973941 4.411368 3.779826 2.421907 28 C 7.449888 6.309357 5.210815 4.270903 2.795154 29 C 6.489521 5.520478 4.950540 3.764978 2.421746 30 C 5.130018 4.135594 3.768224 2.485830 1.399849 31 C 8.828073 7.727499 6.622266 5.706386 4.230650 32 H 6.306795 7.326946 9.050526 9.462732 10.891036 33 H 5.012077 6.463535 8.798377 8.610865 9.787103 34 H 2.964118 3.082739 4.318845 4.694252 6.024127 35 H 4.879167 5.269214 6.686418 6.235543 6.900069 36 H 1.085153 2.128072 4.478494 3.909077 4.945373 37 H 4.932031 3.482942 1.080072 2.210753 2.943493 38 H 6.288638 4.841097 2.739094 2.738035 2.162194 39 H 8.220134 6.866031 5.073354 4.653928 3.404737 40 H 6.950217 6.156214 5.889922 4.632596 3.404626 41 H 4.479537 3.740983 4.033408 2.677372 2.146821 42 H 2.758500 4.154249 6.488570 6.216925 7.366922 43 H 3.075842 4.110070 6.089243 6.142218 7.426996 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412595 2.787701 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454822 3.721374 32 H 11.920406 13.238156 13.615092 12.733358 11.359463 33 H 11.057749 12.182163 12.177371 11.042209 9.794341 34 H 6.994774 8.256961 8.663587 7.911308 6.584059 35 H 8.078745 8.898775 8.693080 7.617488 6.647365 36 H 6.249347 7.317698 7.317621 6.245718 4.958557 37 H 2.924276 4.254501 5.284138 5.303613 4.303888 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147174 1.083975 2.156611 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609837 9.729640 9.773449 8.703629 7.437241 43 H 8.496277 9.720371 9.999820 9.115103 7.800413 31 32 33 34 35 31 C 0.000000 32 H 15.024426 0.000000 33 H 13.466174 4.165298 0.000000 34 H 10.051943 5.513861 6.078190 0.000000 35 H 9.798379 7.985860 7.036806 4.190488 0.000000 36 H 8.635300 6.878203 4.878378 3.973546 5.126599 37 H 6.624224 9.745080 9.776402 5.020607 7.487346 38 H 4.583604 11.783127 11.263383 6.933096 8.520442 39 H 2.674758 14.053468 13.154445 9.060943 9.851827 40 H 2.675944 13.200020 11.229124 8.494960 7.711991 41 H 4.597454 10.727465 8.922352 6.146803 5.894412 42 H 11.080963 5.194391 2.573178 4.780665 6.249039 43 H 11.362355 4.810608 3.530620 4.759375 7.313347 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588350 2.281588 0.000000 39 H 8.308008 4.708996 2.455021 0.000000 40 H 6.575941 6.321256 4.955649 4.301348 0.000000 41 H 4.178261 4.774437 4.294951 4.954973 2.477011 42 H 2.494203 7.495643 8.824411 10.685725 8.980918 43 H 3.216652 6.968730 8.502612 10.572983 9.570418 41 42 43 41 H 0.000000 42 H 6.641628 0.000000 43 H 7.199660 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248751 0.0642519 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8920587430 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8579416314 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-97198.chk" B after Tr= -0.000011 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000001 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2487. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1874 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2146. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2825 1261. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001642 -0.000000406 0.000000180 2 9 -0.000000208 -0.000002310 -0.000000142 3 9 -0.000001163 0.000001113 0.000000112 4 8 0.000001332 0.000000643 0.000000075 5 1 0.000001558 0.000000606 0.000000123 6 7 0.000000212 0.000001867 0.000000097 7 7 0.000001158 0.000001157 0.000000158 8 7 0.000000573 0.000001704 0.000000103 9 7 -0.000000090 0.000000011 -0.000000052 10 7 -0.000001406 -0.000001412 -0.000000186 11 6 0.000001178 0.000001421 0.000000154 12 6 -0.000000178 0.000001995 -0.000000071 13 6 0.000000309 0.000001768 0.000000093 14 6 0.000000462 0.000000766 0.000000160 15 6 -0.000000353 0.000000277 -0.000000001 16 6 0.000000145 -0.000000832 -0.000000011 17 6 -0.000000412 -0.000001308 -0.000000155 18 6 -0.000001466 -0.000001499 -0.000000144 19 6 -0.000001715 -0.000000238 -0.000000199 20 6 -0.000001232 -0.000000006 -0.000000019 21 6 0.000000169 0.000000484 -0.000000017 22 6 0.000000442 0.000000208 0.000000095 23 6 0.000001237 -0.000000642 -0.000000000 24 6 0.000000531 -0.000000395 0.000000036 25 6 0.000000024 -0.000000644 -0.000000058 26 6 0.000000651 -0.000001002 -0.000000017 27 6 0.000000117 -0.000001313 -0.000000085 28 6 -0.000000672 -0.000001050 -0.000000156 29 6 -0.000001108 -0.000000633 -0.000000204 30 6 -0.000000913 -0.000000530 -0.000000142 31 6 -0.000001249 -0.000001150 0.000000081 32 1 0.000001487 0.000001086 0.000000183 33 1 -0.000000680 0.000002287 0.000000071 34 1 0.000000762 -0.000000925 0.000000107 35 1 -0.000001836 -0.000001818 -0.000000328 36 1 -0.000000382 0.000000872 0.000000041 37 1 0.000001806 -0.000000988 0.000000062 38 1 0.000001289 -0.000001015 0.000000037 39 1 0.000000566 -0.000001395 -0.000000019 40 1 -0.000001908 -0.000000624 -0.000000132 41 1 -0.000001195 -0.000000301 -0.000000061 42 1 -0.000000294 0.000001987 0.000000069 43 1 0.000000811 0.000002185 0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002310 RMS 0.000000919 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 0.000000070 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 33 37 DE= 2.09D-11 DEPred=-2.93D-11 R=-7.14D-01 Trust test=-7.14D-01 RLast= 6.70D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00114 0.00231 0.00346 0.00948 0.01085 Eigenvalues --- 0.01268 0.01468 0.01549 0.01604 0.01807 Eigenvalues --- 0.01865 0.01890 0.01945 0.01986 0.02060 Eigenvalues --- 0.02097 0.02106 0.02151 0.02158 0.02187 Eigenvalues --- 0.02204 0.02213 0.02217 0.02240 0.02394 Eigenvalues --- 0.02443 0.02506 0.02540 0.02555 0.02629 Eigenvalues --- 0.02845 0.03416 0.05077 0.05305 0.05639 Eigenvalues --- 0.05780 0.05917 0.06507 0.06844 0.07125 Eigenvalues --- 0.07450 0.08104 0.09206 0.10231 0.12365 Eigenvalues --- 0.13182 0.14317 0.15750 0.15850 0.15959 Eigenvalues --- 0.15984 0.16001 0.16002 0.16009 0.16106 Eigenvalues --- 0.16594 0.17673 0.18861 0.19862 0.20634 Eigenvalues --- 0.21998 0.22422 0.22752 0.22913 0.23770 Eigenvalues --- 0.23933 0.24185 0.24464 0.24674 0.24968 Eigenvalues --- 0.25012 0.25032 0.25758 0.25959 0.26985 Eigenvalues --- 0.29353 0.30130 0.30521 0.30927 0.32339 Eigenvalues --- 0.32942 0.33451 0.34416 0.34774 0.34946 Eigenvalues --- 0.35045 0.35149 0.35250 0.35343 0.35385 Eigenvalues --- 0.35414 0.35435 0.35558 0.35619 0.35768 Eigenvalues --- 0.35976 0.36073 0.36366 0.40116 0.41972 Eigenvalues --- 0.42524 0.42962 0.43839 0.45812 0.46569 Eigenvalues --- 0.46685 0.47960 0.48436 0.49034 0.50024 Eigenvalues --- 0.50543 0.51044 0.51655 0.52387 0.53592 Eigenvalues --- 0.54253 0.56429 0.56739 0.58010 0.60358 Eigenvalues --- 0.64294 0.66477 1.28079 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.06624605D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80879 0.19121 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003020 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 -0.00000 -0.00000 -0.00000 3.29316 R2 3.24034 0.00000 0.00000 0.00000 0.00000 3.24035 R3 2.53644 0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 -0.00000 -0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 -0.00000 -0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 -0.00000 -0.00000 0.00000 0.00000 2.49879 R9 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 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0.00000 0.00000 2.52316 R32 2.79137 0.00000 -0.00000 0.00000 0.00000 2.79137 R33 2.05064 -0.00000 0.00000 0.00000 0.00000 2.05064 R34 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04104 -0.00000 0.00000 0.00000 0.00000 2.04104 R36 2.78902 -0.00000 0.00000 -0.00000 -0.00000 2.78902 R37 2.64634 0.00000 -0.00000 -0.00000 -0.00000 2.64634 R38 2.64533 0.00000 -0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 0.00000 -0.00000 0.00000 0.00000 2.61822 R40 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 R41 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R42 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R43 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R44 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R47 2.04723 -0.00000 -0.00000 0.00000 0.00000 2.04723 A1 1.55370 -0.00000 -0.00000 -0.00000 -0.00000 1.55370 A2 1.86579 -0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79392 -0.00000 0.00000 -0.00000 0.00000 1.79392 A4 1.79324 -0.00000 -0.00000 -0.00000 -0.00000 1.79324 A5 1.90961 -0.00000 0.00000 0.00000 0.00000 1.90961 A6 2.09550 -0.00000 -0.00000 -0.00000 -0.00000 2.09550 A7 2.27783 0.00000 0.00000 0.00000 0.00000 2.27783 A8 1.94999 0.00000 0.00000 -0.00000 -0.00000 1.94999 A9 2.00108 0.00000 0.00000 0.00000 0.00000 2.00108 A10 2.15832 -0.00000 -0.00000 -0.00000 -0.00000 2.15832 A11 2.12379 -0.00000 -0.00000 0.00000 0.00000 2.12379 A12 1.92690 0.00000 -0.00000 -0.00000 -0.00000 1.92690 A13 2.21214 -0.00000 -0.00000 -0.00000 -0.00000 2.21214 A14 2.14415 -0.00000 0.00000 0.00000 0.00000 2.14415 A15 1.92600 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A16 1.88853 0.00000 0.00000 0.00000 0.00000 1.88853 A17 1.90492 0.00000 -0.00000 -0.00000 -0.00000 1.90492 A18 1.96016 -0.00000 0.00000 0.00000 0.00000 1.96016 A19 1.87680 0.00000 -0.00000 -0.00000 -0.00000 1.87680 A20 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A21 1.97487 0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00773 0.00000 0.00000 -0.00000 -0.00000 0.00773 D2 3.13443 0.00000 0.00000 -0.00000 -0.00000 3.13443 D3 -0.00873 -0.00000 -0.00000 0.00000 0.00000 -0.00873 D4 3.12197 0.00000 0.00000 -0.00000 -0.00000 3.12197 D5 -0.84940 0.00000 0.00000 0.00001 0.00001 -0.84939 D6 1.68805 -0.00000 0.00000 0.00000 0.00000 1.68805 D7 2.91110 0.00000 0.00000 -0.00000 -0.00000 2.91110 D8 -0.00816 0.00000 0.00000 0.00000 0.00000 -0.00816 D9 3.13412 -0.00000 0.00000 -0.00000 -0.00000 3.13412 D10 0.00732 -0.00000 -0.00000 -0.00000 -0.00000 0.00732 D11 -3.13052 -0.00000 -0.00000 0.00000 0.00000 -3.13051 D12 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 D13 3.11970 -0.00000 -0.00000 -0.00000 -0.00000 3.11970 D14 0.00553 -0.00000 -0.00000 -0.00000 -0.00000 0.00553 D15 -3.13673 0.00000 -0.00000 0.00000 0.00000 -3.13673 D16 -0.00450 0.00000 0.00000 -0.00000 -0.00000 -0.00450 D17 3.13350 -0.00000 0.00000 -0.00000 -0.00000 3.13350 D18 -3.12184 0.00000 0.00000 0.00000 0.00000 -3.12183 D19 0.01617 0.00000 0.00000 0.00000 0.00000 0.01617 D20 -0.84255 -0.00000 -0.00000 -0.00001 -0.00001 -0.84257 D21 -2.99356 -0.00000 -0.00000 -0.00001 -0.00001 -2.99358 D22 1.21627 -0.00000 -0.00000 -0.00001 -0.00001 1.21626 D23 2.27260 -0.00000 -0.00000 -0.00002 -0.00002 2.27259 D24 0.12159 -0.00000 -0.00000 -0.00002 -0.00002 0.12157 D25 -1.95175 -0.00000 -0.00000 -0.00002 -0.00002 -1.95177 D26 -0.00443 -0.00000 -0.00000 0.00000 0.00000 -0.00443 D27 -3.13207 -0.00000 -0.00000 0.00000 0.00000 -3.13207 D28 -0.00259 -0.00000 -0.00000 -0.00000 -0.00000 -0.00259 D29 -3.13471 -0.00000 -0.00000 -0.00000 -0.00000 -3.13471 D30 1.17088 -0.00000 0.00000 0.00000 0.00000 1.17088 D31 -1.32503 0.00000 0.00000 0.00001 0.00001 -1.32502 D32 -2.63034 0.00000 0.00000 0.00001 0.00001 -2.63033 D33 -3.00356 -0.00000 0.00000 0.00000 0.00000 -3.00355 D34 0.78372 0.00000 0.00000 0.00001 0.00001 0.78373 D35 -0.52159 -0.00000 0.00000 0.00001 0.00001 -0.52158 D36 -0.90515 -0.00000 0.00000 0.00001 0.00001 -0.90515 D37 2.88213 0.00000 0.00000 0.00001 0.00001 2.88214 D38 1.57682 0.00000 0.00000 0.00001 0.00001 1.57683 D39 -0.03496 -0.00000 -0.00000 -0.00001 -0.00001 -0.03496 D40 -2.58471 0.00000 0.00000 0.00001 0.00001 -2.58470 D41 2.44943 -0.00000 -0.00000 -0.00001 -0.00001 2.44942 D42 -0.10032 -0.00000 -0.00000 0.00000 0.00000 -0.10031 D43 0.07800 -0.00000 0.00000 0.00000 0.00000 0.07801 D44 2.67106 -0.00000 0.00000 0.00000 0.00000 2.67106 D45 -2.39295 -0.00000 0.00000 -0.00000 -0.00000 -2.39295 D46 0.20011 -0.00000 -0.00000 -0.00000 -0.00000 0.20010 D47 -2.89970 0.00000 0.00000 0.00004 0.00004 -2.89966 D48 0.25882 0.00000 0.00000 0.00003 0.00004 0.25885 D49 -0.27819 0.00000 0.00000 0.00002 0.00003 -0.27816 D50 2.88033 0.00000 0.00000 0.00002 0.00002 2.88035 D51 2.27671 0.00000 0.00000 0.00004 0.00005 2.27675 D52 -0.84796 0.00000 0.00000 0.00004 0.00004 -0.84792 D53 0.06505 -0.00000 -0.00000 -0.00005 -0.00006 0.06499 D54 3.09162 -0.00000 -0.00000 -0.00004 -0.00004 3.09158 D55 -2.50837 -0.00000 -0.00000 -0.00004 -0.00004 -2.50841 D56 0.51821 -0.00000 -0.00000 -0.00003 -0.00003 0.51818 D57 1.22662 -0.00000 -0.00000 -0.00005 -0.00006 1.22656 D58 -2.02998 -0.00000 -0.00000 -0.00004 -0.00005 -2.03003 D59 -0.22248 -0.00000 -0.00000 -0.00002 -0.00002 -0.22250 D60 -2.56453 -0.00000 -0.00000 -0.00001 -0.00001 -2.56454 D61 2.28300 -0.00000 -0.00000 0.00000 0.00000 2.28300 D62 -0.05905 -0.00000 0.00000 0.00001 0.00001 -0.05904 D63 3.13257 -0.00000 -0.00000 -0.00000 -0.00001 3.13256 D64 -0.20337 -0.00000 -0.00000 -0.00001 -0.00001 -0.20338 D65 -0.02615 -0.00000 -0.00000 -0.00000 -0.00000 -0.02615 D66 2.92110 0.00000 -0.00000 -0.00001 -0.00001 2.92110 D67 -2.83580 -0.00000 -0.00000 -0.00001 -0.00001 -2.83581 D68 0.48866 -0.00000 -0.00000 -0.00001 -0.00001 0.48864 D69 0.49639 -0.00000 -0.00000 -0.00001 -0.00001 0.49638 D70 -2.46234 -0.00000 -0.00000 -0.00001 -0.00001 -2.46235 D71 -0.26150 0.00000 0.00000 0.00000 0.00000 -0.26149 D72 2.68490 0.00000 0.00000 0.00001 0.00001 2.68491 D73 2.76701 0.00000 0.00000 0.00002 0.00003 2.76704 D74 -0.25585 0.00000 0.00000 0.00001 0.00001 -0.25584 D75 -0.07128 -0.00000 -0.00000 0.00003 0.00002 -0.07126 D76 3.05461 -0.00000 -0.00000 0.00003 0.00002 3.05464 D77 1.26038 -0.00000 -0.00000 0.00003 0.00003 1.26041 D78 -1.89691 0.00000 -0.00000 0.00003 0.00003 -1.89688 D79 -2.68654 -0.00000 -0.00000 0.00003 0.00003 -2.68651 D80 0.43936 -0.00000 -0.00000 0.00003 0.00003 0.43938 D81 0.00837 0.00000 0.00000 -0.00000 0.00000 0.00837 D82 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D83 -3.12118 0.00000 -0.00000 0.00000 0.00000 -3.12118 D84 0.01010 0.00000 0.00000 0.00000 0.00000 0.01010 D85 -2.95284 0.00000 -0.00000 0.00001 0.00001 -2.95283 D86 0.18928 -0.00000 -0.00000 0.00001 0.00001 0.18929 D87 0.19949 -0.00000 -0.00000 0.00001 0.00001 0.19950 D88 -2.94157 -0.00000 -0.00000 0.00001 0.00001 -2.94157 D89 -3.13219 -0.00000 -0.00000 -0.00000 -0.00000 -3.13219 D90 0.02199 -0.00000 -0.00000 -0.00000 -0.00000 0.02199 D91 0.00888 0.00000 0.00000 0.00000 0.00000 0.00888 D92 -3.12012 0.00000 -0.00000 0.00000 0.00000 -3.12012 D93 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D94 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D95 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D96 3.13567 -0.00000 -0.00000 -0.00000 -0.00000 3.13567 D97 -0.00477 -0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14008 0.00000 -0.00000 0.00000 0.00000 -3.14008 D99 3.12443 -0.00000 -0.00000 -0.00000 -0.00000 3.12443 D100 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D104 -0.00421 0.00000 0.00000 -0.00000 0.00000 -0.00421 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D108 -0.00186 -0.00000 -0.00000 -0.00000 -0.00000 -0.00186 D109 0.00092 -0.00000 -0.00000 -0.00000 -0.00000 0.00091 D110 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D111 -3.13895 -0.00000 -0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.195866D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695297 5.257314 7.294699 2 9 0 -1.100796 8.022662 3.890977 3 9 0 3.912812 9.708384 3.997524 4 8 0 3.114899 5.640130 4.848033 5 1 0 3.295260 5.419606 3.912551 6 7 0 5.250463 7.453958 0.932552 7 7 0 4.383821 6.031070 2.448320 8 7 0 4.972022 7.081503 3.069418 9 7 0 2.056590 7.510309 8.469268 10 7 0 -0.504603 9.396275 15.391889 11 6 0 4.574668 6.304224 1.169918 12 6 0 5.477647 7.916560 2.150282 13 6 0 4.954541 7.172622 4.519310 14 6 0 3.552135 6.930091 5.046574 15 6 0 2.440557 8.033170 4.940795 16 6 0 1.079880 7.561376 4.598054 17 6 0 0.133654 8.438816 4.214270 18 6 0 0.374083 9.858614 4.381605 19 6 0 1.662517 10.257975 4.341396 20 6 0 2.679087 9.399449 4.452146 21 6 0 3.098856 7.552769 6.298604 22 6 0 2.318454 6.883474 7.359227 23 6 0 1.041585 5.476938 8.864629 24 6 0 1.332573 6.725911 9.338976 25 6 0 0.939176 7.282747 10.647948 26 6 0 0.403073 6.470685 11.655032 27 6 0 0.027913 7.009343 12.875162 28 6 0 0.191218 8.379804 13.107604 29 6 0 0.732422 9.200518 12.112277 30 6 0 1.102071 8.651020 10.894666 31 6 0 -0.193606 8.942246 14.371021 32 1 0 4.213527 5.650023 0.389908 33 1 0 5.989116 8.831502 2.408616 34 1 0 0.850604 6.506698 4.674710 35 1 0 -0.454817 10.488589 4.698890 36 1 0 3.738300 8.328393 6.707352 37 1 0 0.478299 4.686881 9.339047 38 1 0 0.285213 5.404492 11.496224 39 1 0 -0.384992 6.373623 13.649998 40 1 0 0.859502 10.261556 12.294711 41 1 0 1.521775 9.280147 10.118977 42 1 0 5.338653 8.148587 4.802728 43 1 0 5.601552 6.395940 4.935114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201020 0.000000 3 F 5.966637 5.290489 0.000000 4 O 2.854469 4.936041 4.232106 0.000000 5 H 3.745016 5.108980 4.333844 0.977900 0.000000 6 N 7.611923 7.029524 4.033088 4.814727 4.103877 7 N 5.595914 6.010718 4.018025 2.742557 1.924273 8 N 5.649566 6.199989 2.980572 2.947869 2.506852 9 N 2.566346 5.585010 5.317291 4.210811 5.164205 10 N 9.356017 11.597984 12.224668 11.763601 12.729024 11 C 6.848338 6.524422 4.474563 4.012540 3.153010 12 C 6.916848 6.805673 3.011917 4.247655 3.755420 13 C 4.689761 6.146908 2.790618 2.416790 2.488862 14 C 3.361562 4.917203 2.991573 1.376441 1.906189 15 C 3.715058 3.693699 2.421495 2.487967 2.935732 16 C 3.599907 2.338395 3.604966 2.809801 3.156739 17 C 4.695713 1.342226 3.992595 4.137888 4.382056 18 C 5.603899 2.405557 3.562680 5.052250 5.334611 19 C 5.807726 3.582653 2.341821 4.867297 5.124409 20 C 5.119104 4.061770 1.350629 3.805145 4.063247 21 C 2.869024 4.863594 3.256404 2.400541 3.206588 22 C 1.742666 5.001777 4.671524 2.913129 3.869966 23 C 1.714717 5.983955 7.059588 4.523085 5.441085 24 C 2.543111 6.106025 6.639570 4.952188 5.916474 25 C 3.989784 7.096874 7.678175 6.408664 7.374822 26 C 4.706869 8.059206 9.024322 7.374215 8.331598 27 C 6.082051 9.111332 10.059310 8.708560 9.671154 28 C 6.767723 9.313596 9.930204 9.180100 10.146273 29 C 6.299607 8.505164 8.730523 8.433374 9.386104 30 C 4.982863 7.368794 7.522557 7.048312 8.000128 31 C 8.198842 10.559354 11.182981 10.608368 11.574142 32 H 7.360152 6.791829 5.438347 4.591510 3.647646 33 H 7.421961 7.288242 2.757642 4.939305 4.599969 34 H 3.023046 2.592364 4.481795 2.430640 2.781905 35 H 6.223138 2.674099 4.491862 6.022680 6.354211 36 H 3.735019 5.607343 3.045980 3.327529 4.058108 37 H 2.446597 6.580460 8.095878 5.294294 6.157842 38 H 4.434278 8.161840 9.376219 7.229184 8.159211 39 H 6.779644 9.923215 11.079802 9.500623 10.453338 40 H 7.123280 8.915052 8.858443 9.049718 9.981883 41 H 4.918318 6.873655 6.585790 6.600804 7.521220 42 H 5.276686 6.504895 2.261491 3.352534 3.523521 43 H 4.703503 6.975523 3.834476 2.600437 2.705151 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185725 6.622384 6.151585 0.000000 10 N 15.683297 14.239286 13.681918 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815105 15.415065 12 C 1.322301 2.200080 1.340816 7.197100 14.605377 13 C 3.609925 2.432666 1.452857 4.910633 12.367694 14 C 4.481510 2.872432 2.438883 3.779966 11.382650 15 C 4.929206 3.741272 3.288774 3.587608 10.943371 16 C 5.553486 4.228383 4.209011 3.992852 11.062744 17 C 6.158031 5.194202 5.153910 4.760758 11.236693 18 C 6.438743 5.870748 5.529486 5.005433 11.054963 19 C 5.688241 5.371774 4.760328 4.974363 11.293907 20 C 4.773306 4.274039 3.541519 4.482590 11.393589 21 C 5.782188 4.334904 3.762776 2.408299 9.953455 22 C 7.086910 5.395308 5.048079 1.301417 8.877357 23 C 9.194624 7.255799 7.183831 2.306760 7.768978 24 C 9.303111 7.567963 7.258057 1.376907 6.866135 25 C 10.630401 8.981435 8.587110 2.459074 5.390406 26 C 11.808285 10.040077 9.744801 3.736847 4.831879 27 C 13.042187 11.342398 10.981896 4.876310 3.509264 28 C 13.216848 11.692511 11.194055 5.074426 2.595252 29 C 12.183983 10.806026 10.209688 4.228681 3.510613 30 C 10.857525 9.432645 8.869860 2.845151 4.833406 31 C 14.575505 13.098801 12.564724 6.476459 1.159755 32 H 2.150321 2.100300 3.131170 8.566744 16.166465 33 H 2.149884 3.228152 2.129233 7.344509 14.527654 34 H 5.853188 4.203172 4.460207 4.106130 11.182315 35 H 7.479607 6.953198 6.611656 5.421537 10.748760 36 H 6.033207 4.881981 4.038733 2.569389 9.724391 37 H 10.054822 8.033808 8.076881 3.349518 7.731842 38 H 11.850958 9.952676 9.787217 4.090808 5.633325 39 H 13.952022 12.179348 11.880546 5.838951 3.490690 40 H 12.500472 11.281367 10.589220 4.861727 3.493136 41 H 10.081096 8.808337 8.150738 2.477881 5.650070 42 H 3.933008 3.307388 2.068199 4.962141 12.158564 43 H 4.154897 2.792873 2.084976 5.128237 12.475226 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057800 3.615138 1.517752 0.000000 15 C 4.665104 4.126073 2.690410 1.569579 0.000000 16 C 5.054314 5.045602 3.894911 2.590702 1.480373 17 C 5.791991 5.752482 4.993721 3.828184 2.452384 18 C 6.371305 5.898876 5.311696 4.372465 2.813406 19 C 5.845600 4.983816 4.515360 3.891368 2.431950 20 C 4.893532 3.915287 3.184487 2.685756 1.470507 21 C 5.480904 4.795786 2.598839 1.469956 1.583599 22 C 6.613137 6.179068 3.885575 2.621547 2.680582 23 C 8.507388 8.409093 6.088379 4.795003 4.887526 24 C 8.799006 8.383114 6.045443 4.836617 4.720227 25 C 10.198400 9.654521 7.327720 6.190906 5.948855 26 C 11.285722 10.871160 8.492767 7.334805 7.188440 27 C 12.577079 12.064232 9.701473 8.585640 8.356031 28 C 12.885303 12.174722 9.894713 8.853115 8.477998 29 C 11.953518 11.108873 8.921424 7.939130 7.463952 30 C 10.589481 9.805578 7.594232 6.569977 6.133667 31 C 14.281622 13.511536 11.255718 10.248154 9.833331 32 H 1.080193 3.135937 4.463113 4.874480 5.434463 33 H 3.149947 1.079563 2.877022 4.063627 4.431877 34 H 5.117930 5.456186 4.160517 2.759676 2.220105 35 H 7.433591 6.950170 6.347365 5.370238 3.804050 36 H 5.954825 4.895081 2.757277 2.179011 2.211790 37 H 9.280663 9.332880 7.031751 5.736357 5.864532 38 H 11.217912 10.982646 8.579408 7.389061 7.384383 39 H 13.429648 12.999795 10.607473 9.477844 9.305270 40 H 12.378366 11.390159 9.314919 8.419289 7.845095 41 H 9.912716 9.000467 6.897957 5.947638 5.404876 42 H 4.145197 2.666201 1.086450 2.176198 2.903677 43 H 3.903794 3.175363 1.093047 2.120813 3.559837 16 17 18 19 20 16 C 0.000000 17 C 1.346304 0.000000 18 C 2.412945 1.449702 0.000000 19 C 2.770737 2.379690 1.349506 0.000000 20 C 2.440750 2.731049 2.351351 1.335196 0.000000 21 C 2.639736 3.731212 4.051690 3.634814 2.644964 22 C 3.101240 4.133182 4.636623 4.574365 3.861515 23 C 4.748685 5.587745 6.304137 6.610862 6.126785 24 C 4.820601 5.534804 5.942059 6.128633 5.730795 25 C 6.057941 6.586166 6.798638 7.010550 6.774635 26 C 7.172769 7.701368 8.023817 8.331809 8.101818 27 C 8.361931 8.778703 8.965416 9.276352 9.148143 28 C 8.594882 8.893717 8.852310 9.085079 9.063450 29 C 7.698770 7.957213 7.766904 7.897461 7.906117 30 C 6.390238 6.753559 6.663950 6.770654 6.674818 31 C 9.951856 10.174485 10.047410 10.284441 10.336609 32 H 5.584041 6.248877 6.956092 6.584461 5.737114 33 H 5.523356 6.140116 6.039556 4.948729 3.931268 34 H 1.082030 2.111658 3.398283 3.852581 3.429415 35 H 3.306666 2.186945 1.088400 2.159650 3.326931 36 H 3.479173 4.384190 4.366764 3.691871 2.712018 37 H 5.576885 6.360750 7.164770 7.577334 7.136776 38 H 7.271066 7.890308 8.394339 8.754704 8.444487 39 H 9.246313 9.673003 9.930986 10.292258 10.156017 40 H 8.159538 8.315213 7.938214 7.993752 8.096909 41 H 5.799141 6.123748 5.879563 5.861433 5.785030 42 H 4.303934 5.246191 5.267683 4.263370 2.959873 43 H 4.681599 5.881400 6.294673 5.548316 4.218426 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540012 1.475885 0.000000 26 C 6.093395 4.721548 3.030112 2.508630 1.400381 27 C 7.278538 5.973940 4.411369 3.779826 2.421907 28 C 7.449888 6.309356 5.210816 4.270903 2.795154 29 C 6.489521 5.520478 4.950540 3.764978 2.421746 30 C 5.130019 4.135594 3.768223 2.485830 1.399849 31 C 8.828073 7.727499 6.622266 5.706386 4.230651 32 H 6.306792 7.326945 9.050529 9.462730 10.891031 33 H 5.012062 6.463523 8.798367 8.610853 9.787090 34 H 2.964107 3.082722 4.318831 4.694222 6.024091 35 H 4.879213 5.269277 6.686497 6.235616 6.900140 36 H 1.085153 2.128073 4.478494 3.909081 4.945379 37 H 4.932031 3.482941 1.080072 2.210753 2.943493 38 H 6.288636 4.841096 2.739096 2.738035 2.162194 39 H 8.220133 6.866030 5.073355 4.653928 3.404737 40 H 6.950218 6.156214 5.889922 4.632596 3.404626 41 H 4.479539 3.740984 4.033407 2.677372 2.146821 42 H 2.758502 4.154251 6.488569 6.216930 7.366931 43 H 3.075849 4.110079 6.089248 6.142236 7.427021 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412595 2.787701 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920405 13.238153 13.615083 12.733344 11.359450 33 H 11.057736 12.182150 12.177356 11.042194 9.794327 34 H 6.994746 8.256930 8.663546 7.911260 6.584012 35 H 8.078826 8.898854 8.693148 7.617544 6.647421 36 H 6.249348 7.317701 7.317627 6.245729 4.958568 37 H 2.924278 4.254502 5.284139 5.303613 4.303887 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156611 3.406543 3.871659 40 H 3.871462 3.406662 2.156012 1.084081 2.147741 41 H 3.391760 3.871011 3.393066 2.145382 1.083350 42 H 8.609841 9.729646 9.773460 8.703645 7.437256 43 H 8.496297 9.720394 9.999851 9.115139 7.800447 31 32 33 34 35 31 C 0.000000 32 H 15.024416 0.000000 33 H 13.466159 4.165298 0.000000 34 H 10.051901 5.513862 6.078174 0.000000 35 H 9.798445 7.985768 7.036730 4.190485 0.000000 36 H 8.635307 6.878198 4.878362 3.973536 5.126656 37 H 6.624225 9.745084 9.776393 5.020597 7.487429 38 H 4.583604 11.783132 11.263372 6.933079 8.520531 39 H 2.674758 14.053468 13.154433 9.060917 9.851912 40 H 2.675944 13.200002 11.229108 8.494907 7.712034 41 H 4.597454 10.727447 8.922337 6.146750 5.894454 42 H 11.080975 5.194392 2.573179 4.780666 6.249055 43 H 11.362388 4.810604 3.530632 4.759367 7.313357 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588347 2.281592 0.000000 39 H 8.308009 4.708999 2.455021 0.000000 40 H 6.575955 6.321255 4.955649 4.301348 0.000000 41 H 4.178278 4.774435 4.294951 4.954973 2.477011 42 H 2.494203 7.495641 8.824410 10.685728 8.980937 43 H 3.216661 6.968732 8.502623 10.573004 9.570459 41 42 43 41 H 0.000000 42 H 6.641648 0.000000 43 H 7.199699 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248758 0.0642520 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8924696976 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8583525747 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000016 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 355. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1805 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 355. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2781 1251. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001481 -0.000000299 0.000000086 2 9 -0.000000139 -0.000002211 -0.000000089 3 9 -0.000001160 0.000001015 -0.000000183 4 8 0.000001409 0.000000501 -0.000000012 5 1 0.000001483 0.000000641 0.000000301 6 7 0.000000520 0.000001773 0.000000170 7 7 0.000001047 0.000001181 0.000000103 8 7 0.000000624 0.000001719 0.000000102 9 7 0.000000082 0.000000093 0.000000066 10 7 -0.000001504 -0.000001345 -0.000000057 11 6 0.000000977 0.000001340 0.000000159 12 6 -0.000000214 0.000002177 -0.000000164 13 6 0.000000394 0.000001835 0.000000167 14 6 0.000000203 0.000000806 0.000000182 15 6 -0.000000034 0.000000078 0.000000010 16 6 -0.000000026 -0.000000723 -0.000000148 17 6 -0.000000426 -0.000001810 -0.000000147 18 6 -0.000001346 -0.000000759 -0.000000129 19 6 -0.000001944 -0.000000559 -0.000000056 20 6 -0.000001207 0.000000053 0.000000073 21 6 0.000000174 0.000000645 -0.000000106 22 6 0.000000419 0.000000197 -0.000000048 23 6 0.000001259 -0.000000767 0.000000066 24 6 0.000000509 -0.000000505 0.000000024 25 6 0.000000085 -0.000000712 -0.000000055 26 6 0.000000546 -0.000001071 0.000000012 27 6 0.000000134 -0.000001313 0.000000019 28 6 -0.000000726 -0.000000964 -0.000000067 29 6 -0.000001154 -0.000000586 -0.000000195 30 6 -0.000000816 -0.000000410 -0.000000028 31 6 -0.000001065 -0.000001357 -0.000000302 32 1 0.000001508 0.000001060 0.000000240 33 1 -0.000000639 0.000002220 0.000000117 34 1 0.000000845 -0.000000922 -0.000000025 35 1 -0.000001814 -0.000001943 -0.000000149 36 1 -0.000000509 0.000000954 0.000000046 37 1 0.000001847 -0.000000948 0.000000053 38 1 0.000001266 -0.000000960 0.000000045 39 1 0.000000580 -0.000001378 -0.000000079 40 1 -0.000001919 -0.000000673 -0.000000164 41 1 -0.000001236 -0.000000303 -0.000000046 42 1 -0.000000286 0.000001975 0.000000094 43 1 0.000000773 0.000002256 0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002256 RMS 0.000000920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000353 RMS 0.000000072 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 33 38 DE= 2.27D-12 DEPred=-4.20D-11 R=-5.42D-02 Trust test=-5.42D-02 RLast= 1.77D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00167 0.00189 0.00318 0.00939 0.01080 Eigenvalues --- 0.01223 0.01465 0.01550 0.01594 0.01809 Eigenvalues --- 0.01863 0.01902 0.01933 0.01987 0.02064 Eigenvalues --- 0.02097 0.02106 0.02151 0.02158 0.02187 Eigenvalues --- 0.02204 0.02212 0.02217 0.02239 0.02372 Eigenvalues --- 0.02445 0.02511 0.02538 0.02578 0.02606 Eigenvalues --- 0.02818 0.03422 0.05004 0.05299 0.05675 Eigenvalues --- 0.05718 0.05882 0.06477 0.06823 0.07191 Eigenvalues --- 0.07392 0.08117 0.09195 0.10323 0.12316 Eigenvalues --- 0.13235 0.14166 0.15782 0.15850 0.15955 Eigenvalues --- 0.15981 0.16000 0.16002 0.16007 0.16102 Eigenvalues --- 0.16603 0.17622 0.18932 0.19941 0.20569 Eigenvalues --- 0.22007 0.22430 0.22864 0.22903 0.23747 Eigenvalues --- 0.23934 0.24241 0.24517 0.24679 0.24995 Eigenvalues --- 0.25016 0.25075 0.25868 0.25962 0.27170 Eigenvalues --- 0.29360 0.29754 0.30447 0.30968 0.32269 Eigenvalues --- 0.33156 0.33918 0.34342 0.34807 0.34883 Eigenvalues --- 0.35036 0.35158 0.35249 0.35343 0.35398 Eigenvalues --- 0.35415 0.35436 0.35607 0.35613 0.35764 Eigenvalues --- 0.35976 0.36082 0.36572 0.40144 0.41985 Eigenvalues --- 0.42521 0.42949 0.44182 0.45804 0.46432 Eigenvalues --- 0.46596 0.47817 0.48169 0.49010 0.50060 Eigenvalues --- 0.50625 0.50910 0.51596 0.52423 0.53601 Eigenvalues --- 0.54414 0.56328 0.56727 0.57988 0.60355 Eigenvalues --- 0.64335 0.67222 1.28145 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-7.80830305D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.54254 0.35421 0.10325 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001597 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24035 -0.00000 -0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 -0.00000 -0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 0.00000 -0.00000 0.00000 -0.00000 2.55232 R5 1.84796 -0.00000 -0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 0.00000 0.00000 -0.00000 0.00000 2.60110 R7 2.55982 0.00000 0.00000 0.00000 0.00000 2.55982 R8 2.49879 -0.00000 -0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 0.00000 -0.00000 0.00000 0.00000 2.55997 R10 2.49655 -0.00000 -0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 0.00000 -0.00000 0.00000 0.00000 2.53378 R12 2.74550 0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R14 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R15 2.19162 0.00000 0.00000 0.00000 0.00000 2.19162 R16 2.04127 -0.00000 -0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 0.00000 0.00000 0.00000 0.00000 2.86814 R19 2.05309 -0.00000 0.00000 -0.00000 0.00000 2.05309 R20 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 -0.00000 -0.00000 -0.00000 -0.00000 2.96607 R22 2.77781 -0.00000 0.00000 -0.00000 0.00000 2.77781 R23 2.79750 0.00000 0.00000 0.00000 0.00000 2.79750 R24 2.77886 -0.00000 0.00000 -0.00000 0.00000 2.77886 R25 2.99257 -0.00000 0.00000 0.00000 0.00000 2.99257 R26 2.54414 -0.00000 -0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 -0.00000 -0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R29 2.55020 -0.00000 -0.00000 -0.00000 -0.00000 2.55020 R30 2.05678 -0.00000 -0.00000 -0.00000 -0.00000 2.05678 R31 2.52316 0.00000 -0.00000 0.00000 -0.00000 2.52315 R32 2.79137 -0.00000 -0.00000 0.00000 -0.00000 2.79137 R33 2.05064 -0.00000 -0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 0.00000 -0.00000 0.00000 0.00000 2.58389 R35 2.04104 -0.00000 -0.00000 -0.00000 -0.00000 2.04104 R36 2.78902 -0.00000 0.00000 -0.00000 0.00000 2.78902 R37 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R38 2.64533 0.00000 0.00000 0.00000 0.00000 2.64533 R39 2.61822 -0.00000 -0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 -0.00000 -0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R42 2.04842 -0.00000 -0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 0.00000 -0.00000 0.00000 0.00000 2.64369 R44 2.71270 -0.00000 -0.00000 -0.00000 -0.00000 2.71270 R45 2.61928 -0.00000 -0.00000 -0.00000 -0.00000 2.61928 R46 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 -0.00000 -0.00000 -0.00000 -0.00000 2.04723 A1 1.55370 0.00000 0.00000 0.00000 0.00000 1.55370 A2 1.86579 0.00000 -0.00000 0.00000 -0.00000 1.86579 A3 1.79392 -0.00000 0.00000 -0.00000 -0.00000 1.79392 A4 1.79324 -0.00000 0.00000 -0.00000 -0.00000 1.79324 A5 1.90961 0.00000 -0.00000 -0.00000 -0.00000 1.90961 A6 2.09550 -0.00000 0.00000 -0.00000 -0.00000 2.09550 A7 2.27783 0.00000 -0.00000 0.00000 0.00000 2.27783 A8 1.94999 -0.00000 0.00000 -0.00000 -0.00000 1.94999 A9 2.00108 0.00000 -0.00000 0.00000 0.00000 2.00108 A10 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A11 2.12379 -0.00000 -0.00000 -0.00000 -0.00000 2.12379 A12 1.92690 -0.00000 0.00000 0.00000 0.00000 1.92690 A13 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A14 2.14415 -0.00000 -0.00000 -0.00000 -0.00000 2.14415 A15 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A16 1.88853 -0.00000 -0.00000 0.00000 -0.00000 1.88853 A17 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A18 1.96016 -0.00000 -0.00000 0.00000 -0.00000 1.96016 A19 1.87680 -0.00000 0.00000 -0.00000 -0.00000 1.87680 A20 1.90688 0.00000 -0.00000 -0.00000 -0.00000 1.90688 A21 1.97486 0.00000 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0.00000 3.14124 A77 3.14162 -0.00000 -0.00000 0.00000 -0.00000 3.14162 D1 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D2 3.13443 0.00000 0.00000 0.00000 0.00000 3.13444 D3 -0.00873 -0.00000 -0.00000 -0.00000 -0.00000 -0.00873 D4 3.12197 -0.00000 0.00000 -0.00000 -0.00000 3.12197 D5 -0.84939 -0.00000 -0.00000 0.00000 -0.00000 -0.84940 D6 1.68805 0.00000 -0.00000 0.00000 0.00000 1.68805 D7 2.91110 0.00000 0.00000 0.00000 0.00000 2.91111 D8 -0.00816 -0.00000 -0.00000 -0.00000 -0.00000 -0.00816 D9 3.13412 -0.00000 0.00000 -0.00000 -0.00000 3.13412 D10 0.00732 0.00000 0.00000 0.00000 0.00000 0.00732 D11 -3.13051 -0.00000 -0.00000 -0.00000 -0.00000 -3.13052 D12 -0.00058 0.00000 -0.00000 0.00000 0.00000 -0.00058 D13 3.11970 0.00000 0.00000 0.00000 0.00000 3.11970 D14 0.00553 0.00000 0.00000 -0.00000 0.00000 0.00553 D15 -3.13673 -0.00000 -0.00000 -0.00000 -0.00000 -3.13673 D16 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D17 3.13350 0.00000 0.00000 0.00000 0.00000 3.13351 D18 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0.00002 0.06501 D54 3.09158 0.00000 0.00002 0.00000 0.00002 3.09160 D55 -2.50841 0.00000 0.00002 0.00000 0.00002 -2.50839 D56 0.51818 0.00000 0.00001 0.00000 0.00001 0.51819 D57 1.22656 0.00000 0.00002 0.00000 0.00003 1.22659 D58 -2.03003 0.00000 0.00002 0.00000 0.00002 -2.03001 D59 -0.22250 -0.00000 0.00001 -0.00000 0.00001 -0.22249 D60 -2.56454 -0.00000 0.00001 -0.00000 0.00000 -2.56454 D61 2.28300 -0.00000 -0.00000 -0.00000 -0.00000 2.28300 D62 -0.05904 -0.00000 -0.00000 -0.00000 -0.00000 -0.05905 D63 3.13256 0.00000 0.00000 0.00000 0.00000 3.13257 D64 -0.20338 -0.00000 0.00000 -0.00000 0.00000 -0.20337 D65 -0.02615 0.00000 0.00000 0.00000 0.00000 -0.02615 D66 2.92110 -0.00000 0.00000 -0.00000 0.00000 2.92110 D67 -2.83581 -0.00000 0.00000 -0.00000 0.00000 -2.83580 D68 0.48864 0.00000 0.00001 -0.00000 0.00001 0.48865 D69 0.49638 0.00000 0.00000 0.00000 0.00000 0.49639 D70 -2.46235 0.00000 0.00000 0.00000 0.00001 -2.46235 D71 -0.26149 -0.00000 -0.00000 0.00000 -0.00000 -0.26150 D72 2.68491 -0.00000 -0.00000 -0.00000 -0.00000 2.68491 D73 2.76704 -0.00000 -0.00001 -0.00000 -0.00001 2.76703 D74 -0.25584 -0.00000 -0.00001 -0.00000 -0.00001 -0.25585 D75 -0.07126 -0.00000 -0.00001 -0.00000 -0.00001 -0.07127 D76 3.05464 -0.00000 -0.00001 0.00000 -0.00001 3.05463 D77 1.26041 -0.00000 -0.00001 -0.00000 -0.00002 1.26040 D78 -1.89688 -0.00000 -0.00001 0.00000 -0.00001 -1.89689 D79 -2.68651 -0.00000 -0.00001 -0.00000 -0.00001 -2.68653 D80 0.43938 -0.00000 -0.00001 0.00000 -0.00001 0.43937 D81 0.00837 0.00000 0.00000 0.00000 0.00000 0.00837 D82 3.13965 0.00000 -0.00000 0.00000 0.00000 3.13965 D83 -3.12118 0.00000 -0.00000 0.00000 -0.00000 -3.12118 D84 0.01010 -0.00000 -0.00000 0.00000 -0.00000 0.01010 D85 -2.95283 -0.00000 -0.00001 0.00000 -0.00001 -2.95283 D86 0.18929 -0.00000 -0.00000 -0.00000 -0.00000 0.18928 D87 0.19950 -0.00000 -0.00000 0.00000 -0.00000 0.19950 D88 -2.94157 -0.00000 -0.00000 -0.00000 -0.00000 -2.94157 D89 -3.13219 -0.00000 0.00000 -0.00000 0.00000 -3.13219 D90 0.02199 -0.00000 0.00000 -0.00000 -0.00000 0.02199 D91 0.00888 0.00000 -0.00000 0.00000 -0.00000 0.00888 D92 -3.12012 -0.00000 -0.00000 -0.00000 -0.00000 -3.12012 D93 3.13415 0.00000 -0.00000 0.00000 0.00000 3.13415 D94 -0.00644 0.00000 -0.00000 0.00000 0.00000 -0.00644 D95 -0.00693 0.00000 -0.00000 0.00000 0.00000 -0.00693 D96 3.13567 -0.00000 0.00000 -0.00000 0.00000 3.13567 D97 -0.00478 -0.00000 0.00000 -0.00000 0.00000 -0.00478 D98 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D99 3.12443 0.00000 0.00000 -0.00000 0.00000 3.12443 D100 -0.01088 0.00000 0.00000 -0.00000 0.00000 -0.01088 D101 -0.00138 0.00000 -0.00000 0.00000 0.00000 -0.00138 D102 -3.13954 0.00000 -0.00000 0.00000 -0.00000 -3.13954 D103 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D104 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D105 0.00330 0.00000 -0.00000 0.00000 -0.00000 0.00330 D106 -3.14002 0.00000 -0.00000 0.00000 -0.00000 -3.14002 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00186 0.00000 0.00000 -0.00000 0.00000 -0.00186 D109 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D110 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D111 -3.13895 -0.00000 0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 -0.00000 0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.497461D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695277 5.257324 7.294688 2 9 0 -1.100809 8.022658 3.890985 3 9 0 3.912791 9.708386 3.997493 4 8 0 3.114902 5.640133 4.848033 5 1 0 3.295268 5.419606 3.912553 6 7 0 5.250489 7.453944 0.932554 7 7 0 4.383837 6.031065 2.448327 8 7 0 4.972031 7.081505 3.069422 9 7 0 2.056586 7.510313 8.469265 10 7 0 -0.504583 9.396269 15.391897 11 6 0 4.574694 6.304210 1.169924 12 6 0 5.477661 7.916556 2.150283 13 6 0 4.954539 7.172633 4.519313 14 6 0 3.552131 6.930096 5.046570 15 6 0 2.440551 8.033169 4.940785 16 6 0 1.079874 7.561373 4.598045 17 6 0 0.133642 8.438812 4.214274 18 6 0 0.374068 9.858611 4.381621 19 6 0 1.662500 10.257972 4.341404 20 6 0 2.679075 9.399449 4.452136 21 6 0 3.098846 7.552776 6.298598 22 6 0 2.318444 6.883480 7.359221 23 6 0 1.041570 5.476946 8.864620 24 6 0 1.332566 6.725915 9.338971 25 6 0 0.939175 7.282749 10.647946 26 6 0 0.403064 6.470687 11.655026 27 6 0 0.027909 7.009343 12.875159 28 6 0 0.191228 8.379801 13.107608 29 6 0 0.732440 9.200515 12.112285 30 6 0 1.102084 8.651019 10.894672 31 6 0 -0.193590 8.942241 14.371027 32 1 0 4.213562 5.650002 0.389916 33 1 0 5.989128 8.831499 2.408615 34 1 0 0.850604 6.506693 4.674691 35 1 0 -0.454831 10.488579 4.698923 36 1 0 3.738286 8.328403 6.707347 37 1 0 0.478280 4.686890 9.339037 38 1 0 0.285191 5.404496 11.496213 39 1 0 -0.385003 6.373623 13.649992 40 1 0 0.859532 10.261550 12.294724 41 1 0 1.521794 9.280146 10.118985 42 1 0 5.338642 8.148602 4.802727 43 1 0 5.601552 6.395958 4.935126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200996 0.000000 3 F 5.966642 5.290483 0.000000 4 O 2.854470 4.936050 4.232107 0.000000 5 H 3.745016 5.108996 4.333842 0.977900 0.000000 6 N 7.611926 7.029561 4.033087 4.814729 4.103877 7 N 5.595914 6.010745 4.018021 2.742557 1.924272 8 N 5.649568 6.200009 2.980572 2.947870 2.506853 9 N 2.566346 5.585006 5.317308 4.210810 5.164205 10 N 9.356016 11.597985 12.224690 11.763600 12.729024 11 C 6.848339 6.524459 4.474559 4.012540 3.153009 12 C 6.916852 6.805701 3.011920 4.247657 3.755422 13 C 4.689766 6.146916 2.790623 2.416791 2.488864 14 C 3.361563 4.917206 2.991577 1.376442 1.906189 15 C 3.715052 3.693700 2.421496 2.487966 2.935731 16 C 3.599896 2.338395 3.604962 2.809804 3.156745 17 C 4.695691 1.342226 3.992590 4.137893 4.382068 18 C 5.603873 2.405558 3.562679 5.052254 5.334623 19 C 5.807706 3.582650 2.341822 4.867297 5.124415 20 C 5.119097 4.061769 1.350629 3.805146 4.063249 21 C 2.869024 4.863588 3.256416 2.400541 3.206588 22 C 1.742666 5.001767 4.671536 2.913129 3.869966 23 C 1.714717 5.983935 7.059597 4.523086 5.441086 24 C 2.543111 6.106014 6.639584 4.952188 5.916474 25 C 3.989784 7.096867 7.678192 6.408663 7.374822 26 C 4.706869 8.059192 9.024339 7.374214 8.331597 27 C 6.082051 9.111322 10.059328 8.708559 9.671153 28 C 6.767723 9.313595 9.930225 9.180100 10.146273 29 C 6.299607 8.505170 8.730545 8.433374 9.386105 30 C 4.982863 7.368799 7.522578 7.048312 8.000129 31 C 8.198842 10.559354 11.183003 10.608367 11.574143 32 H 7.360151 6.791871 5.438341 4.591509 3.647645 33 H 7.421967 7.288268 2.757651 4.939307 4.599970 34 H 3.023042 2.592365 4.481788 2.430642 2.781905 35 H 6.223102 2.674102 4.491862 6.022679 6.354220 36 H 3.735021 5.607336 3.046000 3.327529 4.058108 37 H 2.446597 6.580435 8.095886 5.294295 6.157842 38 H 4.434277 8.161817 9.376233 7.229183 8.159209 39 H 6.779644 9.923200 11.079820 9.500622 10.453337 40 H 7.123280 8.915066 8.858466 9.049718 9.981885 41 H 4.918318 6.873668 6.585812 6.600805 7.521222 42 H 5.276691 6.504896 2.261499 3.352535 3.523522 43 H 4.703510 6.975531 3.834481 2.600440 2.705156 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185731 6.622384 6.151585 0.000000 10 N 15.683305 14.239286 13.681916 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815109 15.415070 12 C 1.322300 2.200080 1.340816 7.197105 14.605380 13 C 3.609925 2.432666 1.452858 4.910629 12.367686 14 C 4.481514 2.872432 2.438884 3.779966 11.382650 15 C 4.929216 3.741274 3.288777 3.587614 10.943381 16 C 5.553503 4.228393 4.209020 3.992859 11.062757 17 C 6.158066 5.194225 5.153928 4.760753 11.236694 18 C 6.438786 5.870774 5.529507 5.005417 11.054952 19 C 5.688277 5.371793 4.760344 4.974352 11.293900 20 C 4.773324 4.274047 3.541527 4.482594 11.393597 21 C 5.782193 4.334905 3.762778 2.408299 9.953454 22 C 7.086915 5.395308 5.048080 1.301417 8.877357 23 C 9.194628 7.255799 7.183833 2.306760 7.768978 24 C 9.303117 7.567963 7.258057 1.376907 6.866135 25 C 10.630408 8.981435 8.587110 2.459074 5.390406 26 C 11.808290 10.040077 9.744802 3.736848 4.831879 27 C 13.042193 11.342397 10.981895 4.876310 3.509264 28 C 13.216855 11.692511 11.194054 5.074426 2.595252 29 C 12.183992 10.806026 10.209687 4.228681 3.510613 30 C 10.857534 9.432646 8.869859 2.845151 4.833406 31 C 14.575513 13.098801 12.564723 6.476458 1.159755 32 H 2.150321 2.100299 3.131170 8.566748 16.166472 33 H 2.149884 3.228152 2.129233 7.344514 14.527658 34 H 5.853192 4.203172 4.460208 4.106147 11.182338 35 H 7.479654 6.953224 6.611676 5.421510 10.748735 36 H 6.033214 4.881983 4.038735 2.569385 9.724386 37 H 10.054825 8.033808 8.076883 3.349518 7.731842 38 H 11.850962 9.952675 9.787218 4.090809 5.633324 39 H 13.952027 12.179347 11.880546 5.838951 3.490691 40 H 12.500482 11.281369 10.589218 4.861727 3.493136 41 H 10.081106 8.808338 8.150736 2.477880 5.650069 42 H 3.933009 3.307388 2.068199 4.962137 12.158556 43 H 4.154896 2.792875 2.084976 5.128226 12.475207 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537594 0.000000 14 C 4.057802 3.615142 1.517752 0.000000 15 C 4.665111 4.126080 2.690408 1.569577 0.000000 16 C 5.054329 5.045614 3.894913 2.590703 1.480374 17 C 5.792023 5.752508 4.993726 3.828185 2.452385 18 C 6.371344 5.898908 5.311699 4.372464 2.813406 19 C 5.845630 4.983843 4.515361 3.891365 2.431948 20 C 4.893546 3.915302 3.184487 2.685755 1.470507 21 C 5.480907 4.795792 2.598838 1.469956 1.583599 22 C 6.613140 6.179072 3.885574 2.621547 2.680583 23 C 8.507390 8.409097 6.088380 4.795004 4.887525 24 C 8.799009 8.383119 6.045440 4.836617 4.720231 25 C 10.198404 9.654525 7.327716 6.190906 5.948861 26 C 11.285725 10.871164 8.492765 7.334805 7.188444 27 C 12.577082 12.064236 9.701469 8.585640 8.356036 28 C 12.885308 12.174726 9.894706 8.853115 8.478007 29 C 11.953525 11.108877 8.921415 7.939130 7.463963 30 C 10.589488 9.805583 7.594224 6.569977 6.133677 31 C 14.281627 13.511540 11.255710 10.248153 9.833340 32 H 1.080193 3.135937 4.463112 4.874481 5.434470 33 H 3.149947 1.079563 2.877022 4.063631 4.431886 34 H 5.117933 5.456190 4.160517 2.759677 2.220106 35 H 7.433633 6.950204 6.347365 5.370233 3.804047 36 H 5.954829 4.895087 2.757276 2.179012 2.211791 37 H 9.280665 9.332884 7.031753 5.736358 5.864530 38 H 11.217913 10.982650 8.579409 7.389062 7.384384 39 H 13.429650 12.999799 10.607470 9.477845 9.305274 40 H 12.378374 11.390163 9.314908 8.419288 7.845108 41 H 9.912724 9.000471 6.897947 5.947638 5.404889 42 H 4.145197 2.666202 1.086450 2.176198 2.903673 43 H 3.903793 3.175361 1.093047 2.120813 3.559834 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770734 2.379687 1.349505 0.000000 20 C 2.440749 2.731049 2.351352 1.335196 0.000000 21 C 2.639736 3.731206 4.051677 3.634802 2.644963 22 C 3.101240 4.133171 4.636604 4.574350 3.861514 23 C 4.748680 5.587727 6.304111 6.610843 6.126782 24 C 4.820605 5.534794 5.942038 6.128618 5.730796 25 C 6.057948 6.586160 6.798620 7.010537 6.774639 26 C 7.172772 7.701356 8.023795 8.331793 8.101820 27 C 8.361937 8.778694 8.965396 9.276338 9.148147 28 C 8.594893 8.893716 8.852296 9.085071 9.063457 29 C 7.698786 7.957218 7.766896 7.897457 7.906126 30 C 6.390253 6.753563 6.663941 6.770649 6.674826 31 C 9.951869 10.174485 10.047397 10.284433 10.336616 32 H 5.584056 6.248914 6.956135 6.584494 5.737128 33 H 5.523368 6.140140 6.039587 4.948758 3.931284 34 H 1.082030 2.111658 3.398284 3.852578 3.429413 35 H 3.306665 2.186946 1.088400 2.159651 3.326932 36 H 3.479174 4.384183 4.366749 3.691858 2.712018 37 H 5.576878 6.360729 7.164741 7.577313 7.136771 38 H 7.271064 7.890289 8.394311 8.754685 8.444486 39 H 9.246316 9.672991 9.930962 10.292242 10.156020 40 H 8.159558 8.315224 7.938213 7.993752 8.096921 41 H 5.799161 6.123759 5.879561 5.861433 5.785042 42 H 4.303934 5.246191 5.267681 4.263365 2.959870 43 H 4.681601 5.881404 6.294674 5.548314 4.218425 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540012 1.475885 0.000000 26 C 6.093396 4.721549 3.030112 2.508630 1.400381 27 C 7.278538 5.973940 4.411368 3.779826 2.421907 28 C 7.449888 6.309356 5.210815 4.270903 2.795154 29 C 6.489520 5.520478 4.950540 3.764978 2.421746 30 C 5.130018 4.135594 3.768224 2.485830 1.399849 31 C 8.828072 7.727499 6.622266 5.706386 4.230650 32 H 6.306795 7.326947 9.050529 9.462733 10.891035 33 H 5.012069 6.463528 8.798372 8.610859 9.787095 34 H 2.964112 3.082730 4.318837 4.694237 6.024109 35 H 4.879193 5.269248 6.686457 6.235582 6.900108 36 H 1.085153 2.128072 4.478494 3.909079 4.945375 37 H 4.932031 3.482942 1.080072 2.210753 2.943493 38 H 6.288637 4.841096 2.739095 2.738035 2.162194 39 H 8.220133 6.866031 5.073354 4.653928 3.404737 40 H 6.950217 6.156214 5.889922 4.632596 3.404626 41 H 4.479538 3.740983 4.033407 2.677372 2.146821 42 H 2.758501 4.154250 6.488571 6.216928 7.366926 43 H 3.075845 4.110075 6.089248 6.142228 7.427009 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920408 13.238156 13.615090 12.733353 11.359458 33 H 11.057742 12.182156 12.177361 11.042198 9.794332 34 H 6.994760 8.256946 8.663568 7.911286 6.584037 35 H 8.078788 8.898818 8.693120 7.617523 6.647399 36 H 6.249347 7.317699 7.317623 6.245722 4.958561 37 H 2.924277 4.254501 5.284139 5.303613 4.303888 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609840 9.729643 9.773453 8.703635 7.437247 43 H 8.496288 9.720383 9.999835 9.115119 7.800429 31 32 33 34 35 31 C 0.000000 32 H 15.024423 0.000000 33 H 13.466164 4.165298 0.000000 34 H 10.051924 5.513864 6.078178 0.000000 35 H 9.798419 7.985816 7.036763 4.190486 0.000000 36 H 8.635302 6.878201 4.878370 3.973541 5.126633 37 H 6.624224 9.745084 9.776399 5.020600 7.487386 38 H 4.583604 11.783132 11.263378 6.933087 8.520486 39 H 2.674758 14.053470 13.154438 9.060930 9.851872 40 H 2.675944 13.200013 11.229112 8.494936 7.712022 41 H 4.597454 10.727458 8.922341 6.146778 5.894441 42 H 11.080967 5.194392 2.573179 4.780664 6.249048 43 H 11.362370 4.810603 3.530628 4.759370 7.313352 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588348 2.281590 0.000000 39 H 8.308008 4.708998 2.455021 0.000000 40 H 6.575946 6.321256 4.955649 4.301348 0.000000 41 H 4.178268 4.774436 4.294951 4.954973 2.477011 42 H 2.494203 7.495644 8.824412 10.685727 8.980924 43 H 3.216655 6.968734 8.502620 10.572995 9.570436 41 42 43 41 H 0.000000 42 H 6.641636 0.000000 43 H 7.199678 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248753 0.0642519 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8920797260 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8579626144 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000009 -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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2864 1719. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2677. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3162 489. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001596 -0.000000287 0.000000087 2 9 -0.000000186 -0.000002277 -0.000000143 3 9 -0.000001393 0.000001000 0.000000043 4 8 0.000001350 0.000000472 0.000000087 5 1 0.000001524 0.000000636 0.000000170 6 7 0.000000273 0.000001811 0.000000083 7 7 0.000001225 0.000001319 0.000000168 8 7 0.000000472 0.000001674 0.000000081 9 7 -0.000000069 0.000000020 -0.000000074 10 7 -0.000001503 -0.000001377 -0.000000119 11 6 0.000000925 0.000001319 0.000000133 12 6 -0.000000049 0.000001949 0.000000210 13 6 0.000000435 0.000001763 0.000000027 14 6 0.000000490 0.000000757 0.000000054 15 6 -0.000000285 0.000000302 -0.000000066 16 6 0.000000097 -0.000000848 0.000000039 17 6 -0.000000531 -0.000001463 -0.000000050 18 6 -0.000001463 -0.000001402 -0.000000175 19 6 -0.000001496 -0.000000315 -0.000000181 20 6 -0.000001042 0.000000195 -0.000000095 21 6 0.000000098 0.000000493 0.000000109 22 6 0.000000385 0.000000140 0.000000030 23 6 0.000001361 -0.000000675 0.000000050 24 6 0.000000499 -0.000000441 -0.000000003 25 6 0.000000097 -0.000000634 -0.000000021 26 6 0.000000597 -0.000000970 0.000000021 27 6 0.000000217 -0.000001033 0.000000011 28 6 -0.000000759 -0.000001033 -0.000000039 29 6 -0.000001314 -0.000000765 -0.000000033 30 6 -0.000000842 -0.000000521 -0.000000077 31 6 -0.000001047 -0.000001331 -0.000000338 32 1 0.000001461 0.000001084 0.000000128 33 1 -0.000000669 0.000002336 0.000000073 34 1 0.000000782 -0.000000952 0.000000036 35 1 -0.000001891 -0.000001775 -0.000000268 36 1 -0.000000456 0.000001034 0.000000002 37 1 0.000001840 -0.000001016 0.000000074 38 1 0.000001318 -0.000001064 0.000000034 39 1 0.000000611 -0.000001397 -0.000000048 40 1 -0.000001960 -0.000000642 -0.000000180 41 1 -0.000001235 -0.000000281 -0.000000108 42 1 -0.000000308 0.000002012 0.000000093 43 1 0.000000841 0.000002183 0.000000174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002336 RMS 0.000000919 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 0.000000069 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 32 33 39 DE= -4.09D-11 DEPred=-2.50D-11 R= 1.64D+00 Trust test= 1.64D+00 RLast= 7.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00184 0.00211 0.00306 0.01032 0.01084 Eigenvalues --- 0.01265 0.01459 0.01517 0.01581 0.01807 Eigenvalues --- 0.01861 0.01893 0.01942 0.01998 0.02088 Eigenvalues --- 0.02096 0.02113 0.02151 0.02159 0.02187 Eigenvalues --- 0.02205 0.02212 0.02217 0.02255 0.02386 Eigenvalues --- 0.02443 0.02505 0.02540 0.02569 0.02604 Eigenvalues --- 0.02842 0.03421 0.04928 0.05261 0.05618 Eigenvalues --- 0.05723 0.05869 0.06470 0.06840 0.07191 Eigenvalues --- 0.07437 0.08126 0.09205 0.10287 0.12324 Eigenvalues --- 0.13193 0.14276 0.15747 0.15855 0.15957 Eigenvalues --- 0.15991 0.16000 0.16003 0.16007 0.16101 Eigenvalues --- 0.16607 0.17664 0.18939 0.19995 0.20516 Eigenvalues --- 0.21987 0.22476 0.22848 0.22941 0.23711 Eigenvalues --- 0.23936 0.24209 0.24477 0.24627 0.24997 Eigenvalues --- 0.25018 0.25059 0.25897 0.25966 0.27266 Eigenvalues --- 0.29367 0.29648 0.30420 0.30821 0.32303 Eigenvalues --- 0.33143 0.33821 0.34347 0.34834 0.34877 Eigenvalues --- 0.35045 0.35156 0.35248 0.35345 0.35386 Eigenvalues --- 0.35417 0.35436 0.35586 0.35611 0.35764 Eigenvalues --- 0.35978 0.36074 0.36543 0.40219 0.42007 Eigenvalues --- 0.42517 0.43071 0.44101 0.45802 0.46386 Eigenvalues --- 0.46606 0.47877 0.48172 0.48993 0.50052 Eigenvalues --- 0.50456 0.50883 0.51509 0.52479 0.53684 Eigenvalues --- 0.54315 0.56312 0.56752 0.57899 0.60427 Eigenvalues --- 0.64346 0.67285 1.28189 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-9.58578662D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45403 0.54597 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002222 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 -0.00000 0.00000 0.00000 3.29316 R2 3.24034 -0.00000 0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 -0.00000 0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 -0.00000 0.00000 -0.00000 0.00000 2.55232 R5 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 0.00000 -0.00000 0.00000 -0.00000 2.60110 R7 2.55982 0.00000 -0.00000 0.00000 0.00000 2.55982 R8 2.49879 0.00000 0.00000 -0.00000 0.00000 2.49879 R9 2.55997 -0.00000 -0.00000 0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 -0.00000 -0.00000 0.00000 -0.00000 2.53378 R12 2.74550 -0.00000 -0.00000 0.00000 -0.00000 2.74550 R13 2.45932 -0.00000 -0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 0.00000 -0.00000 0.00000 0.00000 2.60198 R15 2.19162 0.00000 -0.00000 0.00000 0.00000 2.19162 R16 2.04127 0.00000 0.00000 -0.00000 0.00000 2.04127 R17 2.04008 0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86814 0.00000 -0.00000 0.00000 0.00000 2.86814 R19 2.05309 0.00000 -0.00000 0.00000 0.00000 2.05309 R20 2.06556 0.00000 0.00000 -0.00000 0.00000 2.06556 R21 2.96607 0.00000 0.00000 -0.00000 -0.00000 2.96607 R22 2.77781 0.00000 -0.00000 0.00000 -0.00000 2.77781 R23 2.79750 -0.00000 -0.00000 0.00000 0.00000 2.79750 R24 2.77886 -0.00000 -0.00000 0.00000 0.00000 2.77886 R25 2.99257 0.00000 -0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 0.00000 0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 -0.00000 0.00000 -0.00000 0.00000 2.04474 R28 2.73954 0.00000 -0.00000 0.00000 0.00000 2.73954 R29 2.55020 0.00000 0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 0.00000 0.00000 -0.00000 0.00000 2.05678 R31 2.52315 -0.00000 0.00000 -0.00000 -0.00000 2.52315 R32 2.79137 -0.00000 0.00000 0.00000 0.00000 2.79137 R33 2.05064 0.00000 0.00000 -0.00000 0.00000 2.05064 R34 2.58389 -0.00000 -0.00000 -0.00000 -0.00000 2.58389 R35 2.04104 0.00000 0.00000 -0.00000 0.00000 2.04104 R36 2.78902 0.00000 -0.00000 -0.00000 -0.00000 2.78902 R37 2.64634 0.00000 -0.00000 0.00000 -0.00000 2.64634 R38 2.64533 -0.00000 -0.00000 0.00000 0.00000 2.64533 R39 2.61822 -0.00000 0.00000 -0.00000 0.00000 2.61822 R40 2.04918 0.00000 0.00000 -0.00000 0.00000 2.04918 R41 2.64485 -0.00000 -0.00000 0.00000 -0.00000 2.64485 R42 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 -0.00000 -0.00000 0.00000 -0.00000 2.64369 R44 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 R45 2.61928 0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 0.00000 0.00000 -0.00000 0.00000 2.04723 A1 1.55370 0.00000 -0.00000 0.00000 -0.00000 1.55370 A2 1.86579 -0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79392 0.00000 0.00000 0.00000 0.00000 1.79392 A4 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A5 1.90961 0.00000 0.00000 -0.00000 0.00000 1.90961 A6 2.09550 -0.00000 0.00000 0.00000 0.00000 2.09550 A7 2.27783 -0.00000 -0.00000 -0.00000 -0.00000 2.27783 A8 1.94999 -0.00000 0.00000 -0.00000 -0.00000 1.94999 A9 2.00108 -0.00000 -0.00000 -0.00000 -0.00000 2.00108 A10 2.15832 0.00000 -0.00000 0.00000 0.00000 2.15832 A11 2.12379 0.00000 0.00000 -0.00000 0.00000 2.12379 A12 1.92690 -0.00000 -0.00000 0.00000 -0.00000 1.92690 A13 2.21214 0.00000 -0.00000 0.00000 0.00000 2.21214 A14 2.14415 0.00000 0.00000 -0.00000 -0.00000 2.14415 A15 1.92600 -0.00000 -0.00000 0.00000 0.00000 1.92600 A16 1.88853 0.00000 0.00000 -0.00000 0.00000 1.88853 A17 1.90492 0.00000 0.00000 -0.00000 0.00000 1.90492 A18 1.96016 0.00000 0.00000 -0.00000 -0.00000 1.96016 A19 1.87680 0.00000 0.00000 -0.00000 -0.00000 1.87680 A20 1.90688 -0.00000 0.00000 -0.00000 -0.00000 1.90688 A21 1.97487 -0.00000 -0.00000 0.00000 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D55 -2.50839 -0.00000 -0.00001 0.00001 0.00000 -2.50839 D56 0.51819 -0.00000 -0.00001 0.00001 -0.00000 0.51819 D57 1.22659 -0.00000 -0.00001 0.00002 0.00000 1.22659 D58 -2.03001 -0.00000 -0.00001 0.00001 0.00000 -2.03001 D59 -0.22249 0.00000 -0.00000 0.00000 0.00000 -0.22249 D60 -2.56454 0.00000 -0.00000 0.00000 0.00000 -2.56454 D61 2.28300 0.00000 0.00000 0.00000 0.00000 2.28300 D62 -0.05905 0.00000 0.00000 -0.00000 0.00000 -0.05905 D63 3.13257 -0.00000 -0.00000 0.00000 0.00000 3.13257 D64 -0.20337 0.00000 -0.00000 0.00000 0.00000 -0.20337 D65 -0.02615 -0.00000 -0.00000 -0.00000 -0.00000 -0.02615 D66 2.92110 0.00000 -0.00000 0.00000 -0.00000 2.92110 D67 -2.83580 0.00000 -0.00000 0.00000 0.00000 -2.83580 D68 0.48865 -0.00000 -0.00000 0.00000 0.00000 0.48865 D69 0.49639 -0.00000 -0.00000 0.00000 -0.00000 0.49639 D70 -2.46235 -0.00000 -0.00000 0.00000 -0.00000 -2.46235 D71 -0.26150 0.00000 0.00000 -0.00000 -0.00000 -0.26150 D72 2.68491 0.00000 0.00000 -0.00000 -0.00000 2.68490 D73 2.76703 0.00000 0.00001 -0.00001 -0.00000 2.76703 D74 -0.25585 0.00000 0.00000 -0.00000 0.00000 -0.25584 D75 -0.07127 0.00000 0.00001 0.00002 0.00002 -0.07125 D76 3.05463 0.00000 0.00001 0.00001 0.00002 3.05465 D77 1.26040 0.00000 0.00001 0.00001 0.00002 1.26042 D78 -1.89689 0.00000 0.00001 0.00001 0.00002 -1.89687 D79 -2.68653 0.00000 0.00001 0.00002 0.00002 -2.68650 D80 0.43937 0.00000 0.00001 0.00001 0.00002 0.43939 D81 0.00837 -0.00000 -0.00000 -0.00000 -0.00000 0.00837 D82 3.13965 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D83 -3.12118 0.00000 0.00000 0.00000 0.00000 -3.12118 D84 0.01010 0.00000 0.00000 0.00000 0.00000 0.01011 D85 -2.95283 0.00000 0.00000 0.00001 0.00001 -2.95282 D86 0.18928 0.00000 0.00000 0.00001 0.00001 0.18929 D87 0.19950 0.00000 0.00000 0.00001 0.00001 0.19951 D88 -2.94157 0.00000 0.00000 0.00001 0.00001 -2.94156 D89 -3.13219 0.00000 -0.00000 0.00000 0.00000 -3.13219 D90 0.02199 0.00000 0.00000 0.00000 0.00000 0.02199 D91 0.00888 -0.00000 0.00000 0.00000 0.00000 0.00888 D92 -3.12012 0.00000 0.00000 0.00000 0.00000 -3.12012 D93 3.13415 -0.00000 -0.00000 -0.00000 -0.00000 3.13415 D94 -0.00644 -0.00000 -0.00000 -0.00000 -0.00000 -0.00644 D95 -0.00693 -0.00000 -0.00000 -0.00000 -0.00000 -0.00693 D96 3.13567 0.00000 -0.00000 -0.00000 -0.00000 3.13567 D97 -0.00478 0.00000 -0.00000 0.00000 0.00000 -0.00478 D98 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D99 3.12443 0.00000 -0.00000 -0.00000 -0.00000 3.12443 D100 -0.01088 -0.00000 -0.00000 -0.00000 -0.00000 -0.01088 D101 -0.00138 -0.00000 -0.00000 -0.00000 -0.00000 -0.00138 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13395 -0.00000 -0.00000 -0.00000 -0.00000 3.13395 D104 -0.00421 -0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D105 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14002 -0.00000 0.00000 -0.00000 0.00000 -3.14002 D107 3.14146 -0.00000 -0.00000 0.00000 0.00000 3.14146 D108 -0.00186 -0.00000 -0.00000 0.00000 0.00000 -0.00186 D109 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D110 3.14149 -0.00000 0.00000 -0.00000 0.00000 3.14149 D111 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 0.00000 0.00000 0.00163 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 0.000022 0.000004 NO Predicted change in Energy=-2.058829D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695308 5.257312 7.294698 2 9 0 -1.100810 8.022681 3.891024 3 9 0 3.912801 9.708379 3.997488 4 8 0 3.114898 5.640131 4.848029 5 1 0 3.295256 5.419607 3.912546 6 7 0 5.250480 7.453941 0.932545 7 7 0 4.383818 6.031068 2.448316 8 7 0 4.972024 7.081500 3.069412 9 7 0 2.056592 7.510311 8.469263 10 7 0 -0.504623 9.396277 15.391877 11 6 0 4.574673 6.304214 1.169913 12 6 0 5.477661 7.916547 2.150274 13 6 0 4.954540 7.172624 4.519304 14 6 0 3.552134 6.930091 5.046568 15 6 0 2.440560 8.033171 4.940793 16 6 0 1.079877 7.561383 4.598064 17 6 0 0.133647 8.438827 4.214303 18 6 0 0.374083 9.858625 4.381648 19 6 0 1.662517 10.257978 4.341419 20 6 0 2.679087 9.399450 4.452143 21 6 0 3.098861 7.552769 6.298600 22 6 0 2.318458 6.883475 7.359224 23 6 0 1.041595 5.476936 8.864627 24 6 0 1.332577 6.725911 9.338972 25 6 0 0.939176 7.282747 10.647943 26 6 0 0.403082 6.470683 11.655030 27 6 0 0.027917 7.009342 12.875158 28 6 0 0.191209 8.379805 13.107596 29 6 0 0.732404 9.200521 12.112266 30 6 0 1.102058 8.651023 10.894657 31 6 0 -0.193621 8.942247 14.371010 32 1 0 4.213531 5.650012 0.389905 33 1 0 5.989138 8.831485 2.408607 34 1 0 0.850601 6.506704 4.674712 35 1 0 -0.454810 10.488598 4.698957 36 1 0 3.738308 8.328391 6.707348 37 1 0 0.478311 4.686878 9.339047 38 1 0 0.285231 5.404488 11.496226 39 1 0 -0.384982 6.373620 13.649996 40 1 0 0.859474 10.261561 12.294696 41 1 0 1.521756 9.280152 10.118965 42 1 0 5.338650 8.148590 4.802719 43 1 0 5.601552 6.395945 4.935111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201013 0.000000 3 F 5.966646 5.290482 0.000000 4 O 2.854466 4.936050 4.232105 0.000000 5 H 3.745013 5.108997 4.333837 0.977900 0.000000 6 N 7.611926 7.029577 4.033082 4.814731 4.103879 7 N 5.595909 6.010746 4.018010 2.742555 1.924271 8 N 5.649564 6.200014 2.980566 2.947870 2.506853 9 N 2.566346 5.584978 5.317311 4.210811 5.164204 10 N 9.356016 11.597923 12.224694 11.763600 12.729023 11 C 6.848338 6.524467 4.474549 4.012541 3.153010 12 C 6.916851 6.805715 3.011918 4.247658 3.755424 13 C 4.689758 6.146918 2.790622 2.416791 2.488865 14 C 3.361560 4.917206 2.991577 1.376442 1.906189 15 C 3.715059 3.693701 2.421496 2.487967 2.935731 16 C 3.599907 2.338396 3.604961 2.809805 3.156746 17 C 4.695706 1.342226 3.992590 4.137894 4.382068 18 C 5.603890 2.405558 3.562679 5.052254 5.334622 19 C 5.807718 3.582650 2.341821 4.867297 5.124413 20 C 5.119106 4.061769 1.350629 3.805146 4.063247 21 C 2.869023 4.863586 3.256420 2.400542 3.206588 22 C 1.742667 5.001759 4.671539 2.913129 3.869965 23 C 1.714717 5.983932 7.059602 4.523083 5.441083 24 C 2.543111 6.105991 6.639588 4.952187 5.916472 25 C 3.989784 7.096830 7.678196 6.408663 7.374820 26 C 4.706869 8.059167 9.024342 7.374214 8.331596 27 C 6.082050 9.111286 10.059332 8.708559 9.671152 28 C 6.767722 9.313541 9.930228 9.180099 10.146272 29 C 6.299607 8.505104 8.730548 8.433374 9.386103 30 C 4.982863 7.368739 7.522581 7.048312 8.000128 31 C 8.198841 10.559295 11.183007 10.608367 11.574141 32 H 7.360151 6.791878 5.438330 4.591509 3.647645 33 H 7.421966 7.288284 2.757655 4.939309 4.599972 34 H 3.023050 2.592365 4.481788 2.430643 2.781909 35 H 6.223121 2.674102 4.491862 6.022680 6.354220 36 H 3.735017 5.607335 3.046007 3.327529 4.058108 37 H 2.446598 6.580437 8.095891 5.294292 6.157839 38 H 4.434277 8.161809 9.376236 7.229181 8.159208 39 H 6.779644 9.923173 11.079823 9.500621 10.453336 40 H 7.123279 8.914987 8.858470 9.049719 9.981883 41 H 4.918318 6.873597 6.585816 6.600805 7.521220 42 H 5.276683 6.504896 2.261500 3.352535 3.523523 43 H 4.703496 6.975532 3.834481 2.600440 2.705157 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185733 6.622382 6.151587 0.000000 10 N 15.683308 14.239285 13.681922 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815108 15.415068 12 C 1.322301 2.200080 1.340816 7.197109 14.605388 13 C 3.609925 2.432666 1.452858 4.910634 12.367697 14 C 4.481516 2.872430 2.438885 3.779966 11.382652 15 C 4.929221 3.741271 3.288778 3.587606 10.943368 16 C 5.553513 4.228393 4.209024 3.992839 11.062724 17 C 6.158078 5.194224 5.153931 4.760730 11.236648 18 C 6.438795 5.870770 5.529508 5.005398 11.054909 19 C 5.688280 5.371786 4.760343 4.974341 11.293876 20 C 4.773326 4.274041 3.541525 4.482588 11.393585 21 C 5.782195 4.334902 3.762778 2.408299 9.953456 22 C 7.086916 5.395305 5.048080 1.301417 8.877357 23 C 9.194628 7.255795 7.183830 2.306760 7.768977 24 C 9.303118 7.567960 7.258058 1.376907 6.866135 25 C 10.630410 8.981433 8.587112 2.459074 5.390405 26 C 11.808291 10.040074 9.744802 3.736847 4.831878 27 C 13.042195 11.342395 10.981897 4.876310 3.509264 28 C 13.216858 11.692510 11.194058 5.074427 2.595252 29 C 12.183994 10.806025 10.209694 4.228682 3.510613 30 C 10.857536 9.432645 8.869865 2.845153 4.833406 31 C 14.575515 13.098800 12.564728 6.476459 1.159756 32 H 2.150321 2.100299 3.131170 8.566745 16.166466 33 H 2.149884 3.228152 2.129233 7.344520 14.527671 34 H 5.853205 4.203176 4.460214 4.106124 11.182302 35 H 7.479662 6.953221 6.611677 5.421489 10.748682 36 H 6.033215 4.881980 4.038734 2.569391 9.724396 37 H 10.054825 8.033804 8.076880 3.349518 7.731840 38 H 11.850962 9.952672 9.787215 4.090807 5.633324 39 H 13.952028 12.179345 11.880546 5.838951 3.490690 40 H 12.500486 11.281368 10.589227 4.861728 3.493136 41 H 10.081109 8.808337 8.150744 2.477883 5.650070 42 H 3.933008 3.307388 2.068199 4.962142 12.158570 43 H 4.154894 2.792877 2.084976 5.128234 12.475228 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057802 3.615144 1.517752 0.000000 15 C 4.665112 4.126086 2.690408 1.569576 0.000000 16 C 5.054334 5.045625 3.894914 2.590703 1.480374 17 C 5.792028 5.752519 4.993727 3.828185 2.452385 18 C 6.371345 5.898916 5.311699 4.372464 2.813406 19 C 5.845627 4.983848 4.515360 3.891365 2.431947 20 C 4.893543 3.915306 3.184486 2.685755 1.470507 21 C 5.480907 4.795794 2.598837 1.469956 1.583599 22 C 6.613139 6.179074 3.885574 2.621547 2.680581 23 C 8.507388 8.409098 6.088377 4.795002 4.887526 24 C 8.799008 8.383121 6.045442 4.836616 4.720226 25 C 10.198402 9.654529 7.327721 6.190906 5.948852 26 C 11.285723 10.871166 8.492766 7.334804 7.188439 27 C 12.577080 12.064240 9.701473 8.585640 8.356029 28 C 12.885306 12.174732 9.894715 8.853116 8.477995 29 C 11.953523 11.108886 8.921428 7.939132 7.463948 30 C 10.589485 9.805590 7.594236 6.569979 6.133663 31 C 14.281625 13.511547 11.255721 10.248155 9.833327 32 H 1.080193 3.135937 4.463112 4.874480 5.434469 33 H 3.149947 1.079563 2.877022 4.063634 4.431894 34 H 5.117942 5.456201 4.160519 2.759676 2.220106 35 H 7.433634 6.950212 6.347365 5.370233 3.804047 36 H 5.954828 4.895089 2.757274 2.179012 2.211792 37 H 9.280663 9.332884 7.031749 5.736355 5.864532 38 H 11.217912 10.982649 8.579405 7.389060 7.384382 39 H 13.429649 12.999801 10.607472 9.477844 9.305268 40 H 12.378372 11.390173 9.314925 8.419292 7.845090 41 H 9.912721 9.000481 6.897963 5.947641 5.404871 42 H 4.145197 2.666202 1.086450 2.176198 2.903672 43 H 3.903794 3.175359 1.093047 2.120813 3.559834 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770734 2.379687 1.349505 0.000000 20 C 2.440750 2.731049 2.351353 1.335196 0.000000 21 C 2.639734 3.731204 4.051678 3.634803 2.644965 22 C 3.101233 4.133165 4.636601 4.574350 3.861515 23 C 4.748678 5.587726 6.304115 6.610848 6.126786 24 C 4.820589 5.534777 5.942026 6.128613 5.730793 25 C 6.057926 6.586131 6.798597 7.010525 6.774633 26 C 7.172757 7.701338 8.023781 8.331787 8.101817 27 C 8.361917 8.778668 8.965375 9.276327 9.148142 28 C 8.594864 8.893675 8.852260 9.085050 9.063447 29 C 7.698749 7.957167 7.766849 7.897429 7.906113 30 C 6.390218 6.753516 6.663898 6.770624 6.674814 31 C 9.951837 10.174441 10.047357 10.284410 10.336605 32 H 5.584060 6.248917 6.956134 6.584489 5.737123 33 H 5.523381 6.140155 6.039600 4.948768 3.931293 34 H 1.082030 2.111658 3.398284 3.852577 3.429414 35 H 3.306665 2.186946 1.088400 2.159651 3.326932 36 H 3.479173 4.384183 4.366751 3.691861 2.712022 37 H 5.576879 6.360733 7.164749 7.577320 7.136776 38 H 7.271058 7.890284 8.394310 8.754686 8.444487 39 H 9.246300 9.672971 9.930947 10.292235 10.156016 40 H 8.159515 8.315163 7.938154 7.993716 8.096904 41 H 5.799119 6.123701 5.879506 5.861399 5.785025 42 H 4.303934 5.246191 5.267680 4.263364 2.959869 43 H 4.681602 5.881405 6.294674 5.548313 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863531 3.588525 2.540011 1.475884 0.000000 26 C 6.093395 4.721548 3.030112 2.508630 1.400381 27 C 7.278538 5.973940 4.411368 3.779826 2.421907 28 C 7.449889 6.309356 5.210815 4.270903 2.795154 29 C 6.489523 5.520478 4.950540 3.764978 2.421746 30 C 5.130021 4.135595 3.768223 2.485830 1.399849 31 C 8.828074 7.727499 6.622265 5.706385 4.230650 32 H 6.306794 7.326946 9.050527 9.462730 10.891031 33 H 5.012072 6.463532 8.798374 8.610863 9.787102 34 H 2.964108 3.082720 4.318829 4.694217 6.024083 35 H 4.879193 5.269246 6.686463 6.235568 6.900081 36 H 1.085153 2.128074 4.478494 3.909083 4.945381 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288635 4.841095 2.739096 2.738035 2.162194 39 H 8.220132 6.866030 5.073354 4.653928 3.404737 40 H 6.950221 6.156215 5.889921 4.632596 3.404626 41 H 4.479542 3.740985 4.033406 2.677372 2.146821 42 H 2.758499 4.154250 6.488568 6.216931 7.366933 43 H 3.075843 4.110074 6.089243 6.142232 7.427019 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721374 32 H 11.920405 13.238153 13.615084 12.733346 11.359452 33 H 11.057746 12.182162 12.177371 11.042212 9.794344 34 H 6.994741 8.256922 8.663535 7.911247 6.583999 35 H 8.078772 8.898793 8.693075 7.617465 6.647347 36 H 6.249349 7.317703 7.317631 6.245735 4.958574 37 H 2.924278 4.254501 5.284137 5.303611 4.303886 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406543 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609841 9.729648 9.773464 8.703651 7.437262 43 H 8.496292 9.720391 9.999851 9.115141 7.800449 31 32 33 34 35 31 C 0.000000 32 H 15.024417 0.000000 33 H 13.466175 4.165298 0.000000 34 H 10.051889 5.513873 6.078191 0.000000 35 H 9.798369 7.985816 7.036775 4.190486 0.000000 36 H 8.635311 6.878200 4.878373 3.973538 5.126634 37 H 6.624222 9.745083 9.776399 5.020596 7.487397 38 H 4.583604 11.783131 11.263378 6.933077 8.520486 39 H 2.674757 14.053468 13.154442 9.060910 9.851854 40 H 2.675944 13.200005 11.229129 8.494891 7.711948 41 H 4.597454 10.727450 8.922356 6.146735 5.894374 42 H 11.080980 5.194392 2.573179 4.780665 6.249047 43 H 11.362389 4.810605 3.530624 4.759371 7.313351 36 37 38 39 40 36 H 0.000000 37 H 5.551039 0.000000 38 H 6.588345 2.281593 0.000000 39 H 8.308009 4.708998 2.455021 0.000000 40 H 6.575963 6.321253 4.955649 4.301348 0.000000 41 H 4.178287 4.774434 4.294951 4.954973 2.477011 42 H 2.494200 7.495640 8.824407 10.685729 8.980946 43 H 3.216652 6.968727 8.502616 10.572999 9.570464 41 42 43 41 H 0.000000 42 H 6.641656 0.000000 43 H 7.199704 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248761 0.0642521 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8926245480 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8585074245 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000007 -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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1805. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 2427 2271. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1805. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 3429 2685. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001416 -0.000000240 0.000000035 2 9 -0.000000233 -0.000002319 -0.000000177 3 9 -0.000001287 0.000001069 0.000000020 4 8 0.000001329 0.000000535 0.000000168 5 1 0.000001554 0.000000619 0.000000078 6 7 0.000000229 0.000001772 0.000000112 7 7 0.000001218 0.000001165 0.000000153 8 7 0.000000419 0.000001707 0.000000125 9 7 0.000000135 -0.000000079 0.000000116 10 7 -0.000001375 -0.000001450 -0.000000218 11 6 0.000001184 0.000001412 0.000000137 12 6 -0.000000121 0.000001989 -0.000000003 13 6 0.000000269 0.000001689 0.000000131 14 6 0.000000633 0.000000914 0.000000080 15 6 -0.000000382 0.000000016 -0.000000018 16 6 0.000000109 -0.000000812 -0.000000035 17 6 -0.000000375 -0.000001312 -0.000000066 18 6 -0.000001507 -0.000001417 -0.000000161 19 6 -0.000001660 -0.000000350 -0.000000114 20 6 -0.000001057 0.000000178 -0.000000072 21 6 -0.000000020 0.000000566 0.000000078 22 6 0.000000494 0.000000089 0.000000004 23 6 0.000001278 -0.000000627 0.000000039 24 6 0.000000501 -0.000000406 0.000000004 25 6 0.000000054 -0.000000632 -0.000000030 26 6 0.000000532 -0.000000927 -0.000000075 27 6 0.000000123 -0.000001275 -0.000000107 28 6 -0.000000657 -0.000001087 -0.000000195 29 6 -0.000001088 -0.000000679 -0.000000171 30 6 -0.000000785 -0.000000607 -0.000000103 31 6 -0.000001278 -0.000001088 0.000000164 32 1 0.000001521 0.000001066 0.000000161 33 1 -0.000000705 0.000002354 0.000000072 34 1 0.000000788 -0.000000959 -0.000000013 35 1 -0.000001821 -0.000001812 -0.000000234 36 1 -0.000000511 0.000001070 -0.000000004 37 1 0.000001814 -0.000001004 0.000000052 38 1 0.000001215 -0.000001028 0.000000006 39 1 0.000000517 -0.000001385 -0.000000020 40 1 -0.000001858 -0.000000622 -0.000000102 41 1 -0.000001168 -0.000000295 -0.000000066 42 1 -0.000000299 0.000002026 0.000000073 43 1 0.000000858 0.000002176 0.000000175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002354 RMS 0.000000913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000483 RMS 0.000000130 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 23 32 33 40 DE= 2.27D-11 DEPred=-2.06D-11 R=-1.10D+00 Trust test=-1.10D+00 RLast= 6.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00197 0.00291 0.00502 0.00647 0.01082 Eigenvalues --- 0.01246 0.01459 0.01523 0.01616 0.01813 Eigenvalues --- 0.01838 0.01871 0.01913 0.02013 0.02081 Eigenvalues --- 0.02105 0.02117 0.02151 0.02153 0.02186 Eigenvalues --- 0.02206 0.02211 0.02217 0.02233 0.02348 Eigenvalues --- 0.02447 0.02511 0.02529 0.02594 0.02630 Eigenvalues --- 0.02737 0.03446 0.04815 0.05234 0.05588 Eigenvalues --- 0.05822 0.06002 0.06543 0.06972 0.07120 Eigenvalues --- 0.07477 0.08146 0.09194 0.10317 0.12304 Eigenvalues --- 0.12968 0.13391 0.15786 0.15853 0.15935 Eigenvalues --- 0.15991 0.16001 0.16006 0.16020 0.16120 Eigenvalues --- 0.16538 0.17641 0.18817 0.19225 0.20439 Eigenvalues --- 0.21975 0.22324 0.22816 0.22950 0.23683 Eigenvalues --- 0.23939 0.24131 0.24473 0.24725 0.25006 Eigenvalues --- 0.25016 0.25081 0.25526 0.25967 0.27335 Eigenvalues --- 0.29261 0.29832 0.30530 0.30956 0.32146 Eigenvalues --- 0.33157 0.34024 0.34523 0.34901 0.34944 Eigenvalues --- 0.35041 0.35191 0.35257 0.35345 0.35401 Eigenvalues --- 0.35423 0.35441 0.35644 0.35663 0.35757 Eigenvalues --- 0.35980 0.36113 0.36529 0.40512 0.42033 Eigenvalues --- 0.42520 0.43310 0.44625 0.45800 0.46589 Eigenvalues --- 0.46658 0.47881 0.48642 0.49074 0.50096 Eigenvalues --- 0.50441 0.51086 0.51508 0.52689 0.53877 Eigenvalues --- 0.54901 0.56329 0.56928 0.57967 0.60456 Eigenvalues --- 0.64340 0.67993 1.28283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-3.80304876D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97180686D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006419 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24034 0.00000 0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 0.00000 0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 -0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 0.00000 0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 -0.00000 0.00000 -0.00000 -0.00000 2.60109 R7 2.55982 -0.00000 0.00000 0.00000 0.00000 2.55982 R8 2.49879 -0.00000 0.00000 -0.00000 -0.00000 2.49878 R9 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 0.00000 0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 -0.00000 0.00000 0.00000 0.00000 2.45932 R14 2.60198 -0.00000 0.00000 0.00000 0.00000 2.60198 R15 2.19162 -0.00000 0.00000 0.00000 0.00000 2.19162 R16 2.04127 -0.00000 0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 -0.00000 0.00000 0.00000 0.00000 2.86814 R19 2.05309 0.00000 0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 -0.00000 0.00000 0.00000 0.00000 2.96607 R22 2.77781 -0.00000 0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 -0.00000 0.00000 0.00000 0.00000 2.79750 R24 2.77886 0.00000 0.00000 -0.00000 -0.00000 2.77885 R25 2.99257 0.00000 0.00000 0.00000 0.00000 2.99257 R26 2.54414 -0.00000 0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 0.00000 0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 -0.00000 0.00000 0.00000 0.00000 2.73955 R29 2.55019 0.00000 0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 0.00000 0.00000 0.00000 0.00000 2.52315 R32 2.79137 -0.00000 0.00000 0.00000 0.00000 2.79137 R33 2.05064 0.00000 0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R36 2.78902 -0.00000 0.00000 0.00000 0.00000 2.78902 R37 2.64634 -0.00000 0.00000 0.00000 0.00000 2.64634 R38 2.64533 -0.00000 0.00000 0.00000 0.00000 2.64533 R39 2.61822 0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R42 2.04842 0.00000 0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R44 2.71270 0.00000 0.00000 -0.00000 -0.00000 2.71269 R45 2.61927 0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.55370 -0.00000 0.00000 0.00000 0.00000 1.55370 A2 1.86579 -0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79392 -0.00000 0.00000 -0.00000 -0.00000 1.79392 A4 1.79324 -0.00000 0.00000 -0.00000 -0.00000 1.79324 A5 1.90961 -0.00000 0.00000 -0.00000 -0.00000 1.90961 A6 2.09550 0.00000 0.00000 -0.00000 -0.00000 2.09550 A7 2.27783 0.00000 0.00000 0.00000 0.00000 2.27784 A8 1.94999 0.00000 0.00000 -0.00000 -0.00000 1.94999 A9 2.00108 0.00000 0.00000 0.00000 0.00000 2.00108 A10 2.15832 -0.00000 0.00000 0.00000 0.00000 2.15832 A11 2.12379 -0.00000 0.00000 -0.00000 -0.00000 2.12379 A12 1.92690 0.00000 0.00000 0.00000 0.00000 1.92690 A13 2.21214 -0.00000 0.00000 0.00000 0.00000 2.21214 A14 2.14415 -0.00000 0.00000 -0.00000 -0.00000 2.14414 A15 1.92600 0.00000 0.00000 0.00000 0.00000 1.92601 A16 1.88853 -0.00000 0.00000 0.00000 0.00000 1.88854 A17 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A18 1.96016 -0.00000 0.00000 0.00000 0.00000 1.96016 A19 1.87680 0.00000 0.00000 -0.00000 -0.00000 1.87679 A20 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A21 1.97487 0.00000 0.00000 0.00000 0.00000 1.97487 A22 2.00860 -0.00000 0.00000 0.00000 0.00000 2.00860 A23 2.00633 0.00000 0.00000 0.00000 0.00000 2.00633 A24 2.11608 -0.00000 0.00000 -0.00000 -0.00000 2.11608 A25 2.10962 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0.00000 2.09611 A44 2.19267 0.00000 0.00000 -0.00000 -0.00000 2.19267 A45 2.02851 -0.00000 0.00000 0.00000 0.00000 2.02851 A46 2.13351 -0.00000 0.00000 0.00001 0.00001 2.13352 A47 1.92954 0.00000 0.00000 0.00000 0.00000 1.92954 A48 1.94413 -0.00000 0.00000 -0.00000 -0.00000 1.94413 A49 1.99225 -0.00000 0.00000 -0.00000 -0.00000 1.99225 A50 2.19586 0.00000 0.00000 -0.00000 -0.00000 2.19586 A51 2.09498 -0.00000 0.00000 0.00000 0.00000 2.09498 A52 1.93209 -0.00000 0.00000 0.00000 0.00000 1.93209 A53 2.10284 0.00000 0.00000 -0.00000 -0.00000 2.10284 A54 2.24820 0.00000 0.00000 -0.00000 -0.00000 2.24820 A55 1.99670 -0.00000 0.00000 -0.00000 -0.00000 1.99670 A56 2.07765 -0.00000 0.00000 0.00000 0.00000 2.07765 A57 2.20879 0.00000 0.00000 -0.00000 -0.00000 2.20879 A58 2.11891 0.00000 0.00000 0.00000 0.00000 2.11891 A59 2.08757 -0.00000 0.00000 0.00000 0.00000 2.08757 A60 2.07671 0.00000 0.00000 -0.00000 -0.00000 2.07671 A61 2.10775 0.00000 0.00000 0.00000 0.00000 2.10775 A62 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A63 2.07351 -0.00000 0.00000 -0.00000 -0.00000 2.07350 A64 2.08904 -0.00000 0.00000 -0.00000 -0.00000 2.08903 A65 2.09974 0.00000 0.00000 -0.00000 -0.00000 2.09974 A66 2.09439 -0.00000 0.00000 0.00000 0.00000 2.09439 A67 2.09603 -0.00000 0.00000 0.00000 0.00000 2.09604 A68 2.09272 0.00000 0.00000 -0.00000 -0.00000 2.09271 A69 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A70 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A71 2.09417 -0.00000 0.00000 0.00000 0.00000 2.09417 A72 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A73 2.10749 0.00000 0.00000 0.00000 0.00000 2.10749 A74 2.07889 -0.00000 0.00000 -0.00000 -0.00000 2.07889 A75 2.09681 -0.00000 0.00000 -0.00000 -0.00000 2.09681 A76 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 A77 3.14162 0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00773 0.00000 0.00000 0.00000 0.00000 0.00774 D2 3.13443 0.00000 0.00000 -0.00000 -0.00000 3.13443 D3 -0.00873 -0.00000 0.00000 -0.00000 -0.00000 -0.00873 D4 3.12197 -0.00000 0.00000 0.00000 0.00000 3.12198 D5 -0.84940 -0.00000 0.00000 0.00001 0.00001 -0.84939 D6 1.68805 -0.00000 0.00000 0.00000 0.00000 1.68805 D7 2.91111 0.00000 0.00000 0.00000 0.00000 2.91111 D8 -0.00816 0.00000 0.00000 -0.00000 -0.00000 -0.00816 D9 3.13412 0.00000 0.00000 -0.00000 -0.00000 3.13411 D10 0.00732 -0.00000 0.00000 0.00000 0.00000 0.00732 D11 -3.13052 -0.00000 0.00000 -0.00001 -0.00001 -3.13052 D12 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 D13 3.11970 0.00000 0.00000 -0.00001 -0.00001 3.11969 D14 0.00553 -0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.13673 -0.00000 0.00000 0.00000 0.00000 -3.13673 D16 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D17 3.13350 -0.00000 0.00000 0.00001 0.00001 3.13351 D18 -3.12184 -0.00000 0.00000 0.00001 0.00001 -3.12183 D19 0.01617 -0.00000 0.00000 0.00002 0.00002 0.01619 D20 -0.84256 -0.00000 0.00000 0.00001 0.00001 -0.84255 D21 -2.99357 -0.00000 0.00000 0.00001 0.00001 -2.99356 D22 1.21627 -0.00000 0.00000 0.00001 0.00001 1.21627 D23 2.27260 -0.00000 0.00000 -0.00000 -0.00000 2.27259 D24 0.12159 -0.00000 0.00000 -0.00001 -0.00001 0.12158 D25 -1.95176 -0.00000 0.00000 -0.00001 -0.00001 -1.95177 D26 -0.00443 -0.00000 0.00000 -0.00000 -0.00000 -0.00443 D27 -3.13207 -0.00000 0.00000 0.00000 0.00000 -3.13207 D28 -0.00259 -0.00000 0.00000 0.00000 0.00000 -0.00259 D29 -3.13471 -0.00000 0.00000 -0.00000 -0.00000 -3.13472 D30 1.17088 -0.00000 0.00000 -0.00000 -0.00000 1.17088 D31 -1.32502 -0.00000 0.00000 -0.00000 -0.00000 -1.32503 D32 -2.63034 -0.00000 0.00000 -0.00000 -0.00000 -2.63034 D33 -3.00355 -0.00000 0.00000 0.00000 0.00000 -3.00355 D34 0.78373 -0.00000 0.00000 0.00000 0.00000 0.78373 D35 -0.52158 -0.00000 0.00000 0.00000 0.00000 -0.52158 D36 -0.90515 -0.00000 0.00000 -0.00000 -0.00000 -0.90515 D37 2.88213 -0.00000 0.00000 0.00000 0.00000 2.88213 D38 1.57682 -0.00000 0.00000 0.00000 0.00000 1.57682 D39 -0.03496 0.00000 0.00000 -0.00000 -0.00000 -0.03496 D40 -2.58470 0.00000 0.00000 -0.00000 -0.00000 -2.58470 D41 2.44943 0.00000 0.00000 -0.00000 -0.00000 2.44943 D42 -0.10031 0.00000 0.00000 -0.00000 -0.00000 -0.10031 D43 0.07800 -0.00000 0.00000 0.00001 0.00001 0.07801 D44 2.67106 -0.00000 0.00000 -0.00000 -0.00000 2.67106 D45 -2.39295 -0.00000 0.00000 0.00001 0.00001 -2.39295 D46 0.20010 -0.00000 0.00000 -0.00000 -0.00000 0.20010 D47 -2.89968 0.00000 0.00000 0.00000 0.00000 -2.89968 D48 0.25884 0.00000 0.00000 -0.00001 -0.00001 0.25883 D49 -0.27817 0.00000 0.00000 0.00000 0.00000 -0.27817 D50 2.88035 -0.00000 0.00000 -0.00001 -0.00001 2.88034 D51 2.27673 0.00000 0.00000 0.00000 0.00000 2.27674 D52 -0.84793 -0.00000 0.00000 -0.00000 -0.00000 -0.84794 D53 0.06502 0.00000 0.00000 0.00000 0.00000 0.06502 D54 3.09160 0.00000 0.00000 0.00000 0.00000 3.09160 D55 -2.50839 -0.00000 0.00000 0.00000 0.00000 -2.50838 D56 0.51819 -0.00000 0.00000 0.00000 0.00000 0.51820 D57 1.22659 -0.00000 0.00000 0.00000 0.00000 1.22659 D58 -2.03001 -0.00000 0.00000 0.00000 0.00000 -2.03001 D59 -0.22249 -0.00000 0.00000 0.00000 0.00000 -0.22249 D60 -2.56454 -0.00000 0.00000 0.00000 0.00000 -2.56454 D61 2.28300 -0.00000 0.00000 0.00000 0.00000 2.28300 D62 -0.05905 -0.00000 0.00000 0.00000 0.00000 -0.05905 D63 3.13257 -0.00000 0.00000 -0.00000 -0.00000 3.13257 D64 -0.20337 -0.00000 0.00000 -0.00000 -0.00000 -0.20337 D65 -0.02615 -0.00000 0.00000 0.00001 0.00001 -0.02614 D66 2.92110 0.00000 0.00000 0.00001 0.00001 2.92110 D67 -2.83580 0.00000 0.00000 -0.00000 -0.00000 -2.83581 D68 0.48865 0.00000 0.00000 -0.00001 -0.00001 0.48864 D69 0.49639 -0.00000 0.00000 -0.00000 -0.00000 0.49638 D70 -2.46235 -0.00000 0.00000 -0.00001 -0.00001 -2.46235 D71 -0.26150 0.00000 0.00000 0.00001 0.00001 -0.26149 D72 2.68490 0.00000 0.00000 0.00001 0.00001 2.68491 D73 2.76703 -0.00000 0.00000 -0.00001 -0.00001 2.76702 D74 -0.25584 -0.00000 0.00000 -0.00001 -0.00001 -0.25585 D75 -0.07125 -0.00000 0.00000 -0.00005 -0.00005 -0.07130 D76 3.05465 -0.00000 0.00000 -0.00006 -0.00006 3.05459 D77 1.26042 -0.00000 0.00000 -0.00005 -0.00005 1.26037 D78 -1.89687 -0.00000 0.00000 -0.00005 -0.00005 -1.89692 D79 -2.68650 -0.00000 0.00000 -0.00004 -0.00004 -2.68655 D80 0.43939 -0.00000 0.00000 -0.00005 -0.00005 0.43934 D81 0.00837 0.00000 0.00000 0.00000 0.00000 0.00837 D82 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D83 -3.12118 -0.00000 0.00000 -0.00001 -0.00001 -3.12118 D84 0.01011 0.00000 0.00000 -0.00000 -0.00000 0.01010 D85 -2.95282 -0.00000 0.00000 -0.00004 -0.00004 -2.95286 D86 0.18929 -0.00000 0.00000 -0.00004 -0.00004 0.18925 D87 0.19951 -0.00000 0.00000 -0.00005 -0.00005 0.19946 D88 -2.94156 -0.00000 0.00000 -0.00005 -0.00005 -2.94161 D89 -3.13219 -0.00000 0.00000 -0.00000 -0.00000 -3.13220 D90 0.02199 -0.00000 0.00000 -0.00001 -0.00001 0.02199 D91 0.00888 0.00000 0.00000 -0.00000 -0.00000 0.00888 D92 -3.12012 -0.00000 0.00000 -0.00000 -0.00000 -3.12012 D93 3.13415 0.00000 0.00000 0.00000 0.00000 3.13416 D94 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00643 D95 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D96 3.13567 -0.00000 0.00000 0.00000 0.00000 3.13567 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D99 3.12443 -0.00000 0.00000 0.00000 0.00000 3.12443 D100 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D104 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D105 0.00330 0.00000 0.00000 -0.00000 -0.00000 0.00330 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D110 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 -0.00000 0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 0.00000 -0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000305 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-8.924498D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695239 5.257354 7.294672 2 9 0 -1.100814 8.022621 3.890923 3 9 0 3.912767 9.708392 3.997462 4 8 0 3.114906 5.640144 4.848050 5 1 0 3.295287 5.419608 3.912575 6 7 0 5.250520 7.453924 0.932572 7 7 0 4.383855 6.031063 2.448355 8 7 0 4.972046 7.081510 3.069442 9 7 0 2.056570 7.510332 8.469265 10 7 0 -0.504522 9.396230 15.391943 11 6 0 4.574721 6.304193 1.169952 12 6 0 5.477681 7.916550 2.150295 13 6 0 4.954533 7.172658 4.519332 14 6 0 3.552121 6.930112 5.046577 15 6 0 2.440534 8.033177 4.940766 16 6 0 1.079864 7.561364 4.598015 17 6 0 0.133630 8.438789 4.214222 18 6 0 0.374040 9.858594 4.381551 19 6 0 1.662469 10.257966 4.341347 20 6 0 2.679049 9.399451 4.452102 21 6 0 3.098818 7.552804 6.298591 22 6 0 2.318414 6.883508 7.359213 23 6 0 1.041544 5.476967 8.864610 24 6 0 1.332551 6.725931 9.338970 25 6 0 0.939175 7.282753 10.647955 26 6 0 0.403031 6.470691 11.655017 27 6 0 0.027892 7.009336 12.875159 28 6 0 0.191261 8.379784 13.107636 29 6 0 0.732506 9.200498 12.112331 30 6 0 1.102132 8.651013 10.894708 31 6 0 -0.193540 8.942211 14.371065 32 1 0 4.213592 5.649975 0.389950 33 1 0 5.989151 8.831493 2.408622 34 1 0 0.850605 6.506683 4.674668 35 1 0 -0.454872 10.488558 4.698827 36 1 0 3.738246 8.328439 6.707342 37 1 0 0.478256 4.686910 9.339026 38 1 0 0.285117 5.404508 11.496183 39 1 0 -0.385046 6.373615 13.649978 40 1 0 0.859635 10.261524 12.294792 41 1 0 1.521866 9.280140 10.119035 42 1 0 5.338626 8.148633 4.802739 43 1 0 5.601546 6.395993 4.935164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200973 0.000000 3 F 5.966637 5.290479 0.000000 4 O 2.854460 4.936049 4.232106 0.000000 5 H 3.745005 5.108997 4.333839 0.977899 0.000000 6 N 7.611916 7.029558 4.033084 4.814729 4.103876 7 N 5.595898 6.010732 4.018010 2.742551 1.924266 8 N 5.649565 6.200011 2.980571 2.947872 2.506853 9 N 2.566347 5.585045 5.317326 4.210805 5.164201 10 N 9.356016 11.598096 12.224732 11.763592 12.729020 11 C 6.848320 6.524444 4.474546 4.012534 3.153003 12 C 6.916849 6.805705 3.011922 4.247659 3.755422 13 C 4.689766 6.146915 2.790622 2.416792 2.488862 14 C 3.361557 4.917206 2.991579 1.376440 1.906186 15 C 3.715042 3.693701 2.421494 2.487967 2.935732 16 C 3.599876 2.338396 3.604959 2.809804 3.156746 17 C 4.695671 1.342225 3.992587 4.137893 4.382068 18 C 5.603861 2.405558 3.562678 5.052256 5.334625 19 C 5.807695 3.582650 2.341822 4.867299 5.124417 20 C 5.119087 4.061767 1.350630 3.805146 4.063249 21 C 2.869024 4.863589 3.256420 2.400541 3.206587 22 C 1.742667 5.001774 4.671542 2.913124 3.869961 23 C 1.714716 5.983946 7.059603 4.523075 5.441075 24 C 2.543111 6.106054 6.639601 4.952180 5.916466 25 C 3.989784 7.096932 7.678218 6.408655 7.374816 26 C 4.706867 8.059230 9.024362 7.374203 8.331586 27 C 6.082049 9.111379 10.059357 8.708549 9.671143 28 C 6.767722 9.313691 9.930261 9.180092 10.146269 29 C 6.299609 8.505293 8.730585 8.433370 9.386105 30 C 4.982866 7.368911 7.522614 7.048309 8.000130 31 C 8.198841 10.559459 11.183042 10.608359 11.574138 32 H 7.360125 6.791845 5.438325 4.591499 3.647635 33 H 7.421970 7.288284 2.757668 4.939312 4.599972 34 H 3.023020 2.592366 4.481784 2.430639 2.781903 35 H 6.223093 2.674097 4.491864 6.022682 6.354222 36 H 3.735023 5.607338 3.046010 3.327529 4.058107 37 H 2.446596 6.580445 8.095891 5.294284 6.157830 38 H 4.434274 8.161820 9.376250 7.229170 8.159194 39 H 6.779641 9.923240 11.079846 9.500609 10.453324 40 H 7.123282 8.915216 8.858513 9.049716 9.981889 41 H 4.918322 6.873805 6.585853 6.600805 7.521228 42 H 5.276694 6.504896 2.261503 3.352536 3.523522 43 H 4.703511 6.975528 3.834481 2.600438 2.705152 6 7 8 9 10 6 N 0.000000 7 N 2.252385 0.000000 8 N 2.186882 1.354679 0.000000 9 N 8.185734 6.622375 6.151584 0.000000 10 N 15.683318 14.239278 13.681913 7.618351 0.000000 11 C 1.354597 1.321116 2.090490 7.815103 15.415071 12 C 1.322300 2.200081 1.340817 7.197110 14.605390 13 C 3.609926 2.432664 1.452858 4.910620 12.367669 14 C 4.481515 2.872425 2.438887 3.779963 11.382648 15 C 4.929216 3.741266 3.288780 3.587632 10.943417 16 C 5.553502 4.228383 4.209023 3.992885 11.062815 17 C 6.158064 5.194213 5.153930 4.760791 11.236787 18 C 6.438785 5.870763 5.529510 5.005462 11.055062 19 C 5.688278 5.371785 4.760348 4.974386 11.293985 20 C 4.773325 4.274039 3.541530 4.482616 11.393649 21 C 5.782194 4.334897 3.762779 2.408300 9.953457 22 C 7.086913 5.395298 5.048080 1.301417 8.877358 23 C 9.194621 7.255783 7.183827 2.306761 7.768977 24 C 9.303117 7.567950 7.258054 1.376908 6.866135 25 C 10.630412 8.981424 8.587107 2.459075 5.390405 26 C 11.808291 10.040062 9.744799 3.736851 4.831878 27 C 13.042197 11.342384 10.981893 4.876313 3.509263 28 C 13.216865 11.692502 11.194051 5.074427 2.595252 29 C 12.184006 10.806022 10.209685 4.228680 3.510612 30 C 10.857546 9.432641 8.869857 2.845150 4.833405 31 C 14.575524 13.098792 12.564720 6.476459 1.159756 32 H 2.150322 2.100297 3.131168 8.566738 16.166471 33 H 2.149884 3.228151 2.129231 7.344525 14.527674 34 H 5.853187 4.203158 4.460208 4.106169 11.182389 35 H 7.479651 6.953213 6.611680 5.421565 10.748877 36 H 6.033218 4.881979 4.038739 2.569379 9.724379 37 H 10.054816 8.033790 8.076877 3.349518 7.731840 38 H 11.850958 9.952658 9.787216 4.090815 5.633322 39 H 13.952028 12.179331 11.880542 5.838955 3.490690 40 H 12.500502 11.281367 10.589216 4.861725 3.493137 41 H 10.081123 8.808338 8.150735 2.477876 5.650069 42 H 3.933011 3.307387 2.068200 4.962130 12.158541 43 H 4.154898 2.792877 2.084975 5.128205 12.475164 11 12 13 14 15 11 C 0.000000 12 C 2.091914 0.000000 13 C 3.480924 2.537596 0.000000 14 C 4.057796 3.615147 1.517754 0.000000 15 C 4.665102 4.126086 2.690408 1.569578 0.000000 16 C 5.054317 5.045620 3.894913 2.590702 1.480374 17 C 5.792009 5.752513 4.993725 3.828185 2.452386 18 C 6.371331 5.898914 5.311700 4.372467 2.813408 19 C 5.845620 4.983851 4.515362 3.891368 2.431948 20 C 4.893537 3.915310 3.184487 2.685757 1.470505 21 C 5.480900 4.795796 2.598838 1.469955 1.583599 22 C 6.613130 6.179075 3.885571 2.621544 2.680586 23 C 8.507374 8.409096 6.088374 4.794997 4.887529 24 C 8.799000 8.383121 6.045431 4.836613 4.720246 25 C 10.198398 9.654530 7.327704 6.190903 5.948884 26 C 11.285713 10.871169 8.492758 7.334802 7.188460 27 C 12.577073 12.064242 9.701460 8.585637 8.356058 28 C 12.885306 12.174734 9.894690 8.853113 8.478039 29 C 11.953530 11.108887 8.921395 7.939129 7.464004 30 C 10.589491 9.805591 7.594205 6.569976 6.133716 31 C 14.281626 13.511549 11.255694 10.248151 9.833374 32 H 1.080193 3.135936 4.463109 4.874471 5.434455 33 H 3.149946 1.079563 2.877023 4.063640 4.431900 34 H 5.117918 5.456190 4.160514 2.759673 2.220105 35 H 7.433618 6.950210 6.347368 5.370238 3.804051 36 H 5.954826 4.895096 2.757277 2.179014 2.211793 37 H 9.280647 9.332881 7.031746 5.736351 5.864532 38 H 11.217896 10.982654 8.579409 7.389059 7.384390 39 H 13.429637 12.999804 10.607463 9.477841 9.305290 40 H 12.378384 11.390174 9.314884 8.419288 7.845156 41 H 9.912733 9.000481 6.897925 5.947638 5.404937 42 H 4.145196 2.666206 1.086450 2.176201 2.903673 43 H 3.903795 3.175363 1.093046 2.120811 3.559832 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412947 1.449705 0.000000 19 C 2.770734 2.379688 1.349505 0.000000 20 C 2.440747 2.731047 2.351352 1.335196 0.000000 21 C 2.639736 3.731207 4.051682 3.634804 2.644964 22 C 3.101243 4.133178 4.636616 4.574357 3.861518 23 C 4.748685 5.587737 6.304129 6.610854 6.126787 24 C 4.820628 5.534830 5.942082 6.128650 5.730815 25 C 6.057985 6.586216 6.798688 7.010588 6.774670 26 C 7.172792 7.701391 8.023842 8.331830 8.101844 27 C 8.361967 8.778745 8.965460 9.276389 9.148179 28 C 8.594945 8.893797 8.852393 9.085144 9.063503 29 C 7.698855 7.957323 7.767017 7.897548 7.906182 30 C 6.390318 6.753661 6.664052 6.770732 6.674878 31 C 9.951925 10.174574 10.047503 10.284514 10.336666 32 H 5.584037 6.248890 6.956113 6.584477 5.737113 33 H 5.523383 6.140157 6.039607 4.948780 3.931305 34 H 1.082030 2.111658 3.398286 3.852577 3.429410 35 H 3.306666 2.186945 1.088400 2.159653 3.326934 36 H 3.479175 4.384186 4.366756 3.691863 2.712023 37 H 5.576881 6.360737 7.164757 7.577322 7.136775 38 H 7.271064 7.890296 8.394331 8.754703 8.444498 39 H 9.246336 9.673027 9.931014 10.292283 10.156046 40 H 8.159641 8.315351 7.938359 7.993862 8.096988 41 H 5.799243 6.123879 5.879698 5.861535 5.785105 42 H 4.303934 5.246192 5.267683 4.263367 2.959872 43 H 4.681599 5.881401 6.294674 5.548313 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477128 0.000000 23 C 3.889206 2.423834 0.000000 24 C 3.612108 2.217249 1.367338 0.000000 25 C 4.863532 3.588526 2.540012 1.475885 0.000000 26 C 6.093401 4.721551 3.030109 2.508631 1.400382 27 C 7.278543 5.973942 4.411366 3.779826 2.421907 28 C 7.449891 6.309357 5.210815 4.270903 2.795154 29 C 6.489522 5.520478 4.950543 3.764979 2.421747 30 C 5.130020 4.135594 3.768227 2.485831 1.399849 31 C 8.828075 7.727499 6.622265 5.706385 4.230650 32 H 6.306783 7.326932 9.050507 9.462718 10.891025 33 H 5.012078 6.463536 8.798376 8.610867 9.787106 34 H 2.964111 3.082733 4.318840 4.694257 6.024141 35 H 4.879202 5.269265 6.686482 6.235637 6.900193 36 H 1.085153 2.128071 4.478493 3.909075 4.945370 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288644 4.841100 2.739089 2.738036 2.162195 39 H 8.220138 6.866032 5.073350 4.653928 3.404737 40 H 6.950218 6.156214 5.889926 4.632597 3.404626 41 H 4.479538 3.740983 4.033412 2.677373 2.146821 42 H 2.758501 4.154249 6.488567 6.216922 7.366917 43 H 3.075841 4.110066 6.089234 6.142206 7.426980 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399594 0.000000 29 C 2.787389 2.424784 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386060 0.000000 31 C 3.720380 2.454134 1.435496 2.454822 3.721374 32 H 11.920389 13.238141 13.615085 12.733357 11.359460 33 H 11.057754 12.182170 12.177375 11.042212 9.794344 34 H 6.994775 8.256971 8.663613 7.911347 6.584095 35 H 8.078850 8.898902 8.693244 7.617677 6.647539 36 H 6.249350 7.317700 7.317616 6.245708 4.958547 37 H 2.924269 4.254496 5.284138 5.303616 4.303891 38 H 1.084379 2.131481 3.384946 3.871606 3.401335 39 H 2.147174 1.083975 2.156612 3.406544 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871012 3.393065 2.145381 1.083350 42 H 8.609838 9.729639 9.773440 8.703615 7.437228 43 H 8.496268 9.720357 9.999796 9.115072 7.800385 31 32 33 34 35 31 C 0.000000 32 H 15.024420 0.000000 33 H 13.466179 4.165297 0.000000 34 H 10.051972 5.513841 6.078187 0.000000 35 H 9.798555 7.985791 7.036784 4.190488 0.000000 36 H 8.635295 6.878194 4.878383 3.973541 5.126644 37 H 6.624222 9.745059 9.776401 5.020602 7.487409 38 H 4.583602 11.783105 11.263391 6.933082 8.520516 39 H 2.674757 14.053450 13.154452 9.060944 9.851940 40 H 2.675945 13.200025 11.229126 8.495010 7.712208 41 H 4.597453 10.727468 8.922353 6.146852 5.894610 42 H 11.080952 5.194390 2.573184 4.780663 6.249054 43 H 11.362328 4.810605 3.530624 4.759364 7.313354 36 37 38 39 40 36 H 0.000000 37 H 5.551039 0.000000 38 H 6.588359 2.281573 0.000000 39 H 8.308012 4.708989 2.455019 0.000000 40 H 6.575927 6.321261 4.955649 4.301348 0.000000 41 H 4.178244 4.774443 4.294951 4.954973 2.477011 42 H 2.494205 7.495640 8.824419 10.685726 8.980898 43 H 3.216652 6.968721 8.502613 10.572974 9.570380 41 42 43 41 H 0.000000 42 H 6.641609 0.000000 43 H 7.199626 1.777191 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248741 0.0642516 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8909681326 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8568510568 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000011 -0.000005 0.000000 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2844. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2248 2165. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2844. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 2254 2163. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001659 -0.000000088 0.000000015 2 9 -0.000000599 -0.000002565 -0.000000342 3 9 -0.000001931 0.000000988 0.000000343 4 8 0.000001115 0.000000214 0.000000772 5 1 0.000001509 0.000000391 -0.000000709 6 7 -0.000000535 0.000000966 0.000000119 7 7 0.000001588 0.000002003 -0.000000054 8 7 -0.000000465 0.000001780 0.000000562 9 7 -0.000000415 -0.000000316 -0.000000008 10 7 -0.000001220 -0.000001669 -0.000000611 11 6 0.000001105 0.000001070 -0.000000833 12 6 0.000000653 0.000001759 0.000001458 13 6 0.000000215 0.000001131 0.000000360 14 6 0.000001868 0.000002859 -0.000000922 15 6 -0.000001408 -0.000001213 0.000000449 16 6 0.000000342 -0.000000904 -0.000000186 17 6 0.000000066 -0.000000162 0.000000137 18 6 -0.000001739 -0.000002617 -0.000000092 19 6 -0.000001477 -0.000000629 -0.000000175 20 6 0.000000108 0.000001409 -0.000000830 21 6 -0.000000675 0.000000120 0.000000780 22 6 0.000000756 -0.000000086 -0.000000014 23 6 0.000001386 -0.000000308 0.000000153 24 6 0.000000633 -0.000000209 -0.000000032 25 6 0.000000167 -0.000000473 0.000000118 26 6 0.000000619 -0.000000543 -0.000000047 27 6 0.000000400 -0.000000809 -0.000000417 28 6 -0.000000608 -0.000001196 -0.000000239 29 6 -0.000001385 -0.000001256 0.000000071 30 6 -0.000000862 -0.000000898 -0.000000246 31 6 -0.000001538 -0.000000688 0.000000630 32 1 0.000001538 0.000001015 -0.000000179 33 1 -0.000000763 0.000002802 -0.000000048 34 1 0.000000591 -0.000001062 0.000000126 35 1 -0.000001722 -0.000001492 -0.000000072 36 1 -0.000000170 0.000001204 -0.000000154 37 1 0.000001662 -0.000001224 0.000000084 38 1 0.000001294 -0.000001348 -0.000000062 39 1 0.000000535 -0.000001475 0.000000145 40 1 -0.000001951 -0.000000431 -0.000000117 41 1 -0.000001166 -0.000000213 -0.000000227 42 1 -0.000000458 0.000002109 0.000000091 43 1 0.000001280 0.000002052 0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002859 RMS 0.000001045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000890 RMS 0.000000267 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 23 27 32 33 36 41 DE= 4.23D-11 DEPred=-8.92D-11 R=-4.74D-01 Trust test=-4.74D-01 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00047 0.00232 0.00312 0.00717 0.01087 Eigenvalues --- 0.01308 0.01439 0.01533 0.01668 0.01805 Eigenvalues --- 0.01855 0.01897 0.01905 0.02033 0.02076 Eigenvalues --- 0.02104 0.02110 0.02151 0.02156 0.02187 Eigenvalues --- 0.02206 0.02211 0.02220 0.02230 0.02373 Eigenvalues --- 0.02431 0.02509 0.02521 0.02594 0.02657 Eigenvalues --- 0.02985 0.03495 0.04872 0.05281 0.05744 Eigenvalues --- 0.05852 0.05883 0.06558 0.06914 0.07218 Eigenvalues --- 0.07579 0.08149 0.09266 0.10275 0.12290 Eigenvalues --- 0.13318 0.15145 0.15801 0.15852 0.15945 Eigenvalues --- 0.15992 0.15997 0.16005 0.16008 0.16106 Eigenvalues --- 0.16586 0.17641 0.19040 0.20060 0.21132 Eigenvalues --- 0.21989 0.22384 0.22839 0.22964 0.23689 Eigenvalues --- 0.23931 0.24221 0.24482 0.24542 0.24952 Eigenvalues --- 0.25024 0.25048 0.25966 0.26746 0.28588 Eigenvalues --- 0.28822 0.30110 0.30137 0.31079 0.32354 Eigenvalues --- 0.33306 0.33903 0.34559 0.34846 0.34961 Eigenvalues --- 0.35126 0.35183 0.35276 0.35346 0.35410 Eigenvalues --- 0.35437 0.35460 0.35604 0.35753 0.35983 Eigenvalues --- 0.36024 0.36076 0.37980 0.41429 0.42482 Eigenvalues --- 0.42916 0.43255 0.44026 0.45827 0.46551 Eigenvalues --- 0.46697 0.48071 0.48318 0.49079 0.50042 Eigenvalues --- 0.50797 0.51099 0.52093 0.52333 0.53889 Eigenvalues --- 0.54150 0.56207 0.57152 0.57883 0.60697 Eigenvalues --- 0.64289 0.70879 1.28865 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-5.79602543D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51445 0.48555 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003274 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 -0.00000 -0.00000 -0.00000 3.29316 R2 3.24034 0.00000 0.00000 0.00000 0.00000 3.24034 R3 2.53644 0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 -0.00000 -0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60109 0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 -0.00000 -0.00000 -0.00000 -0.00000 2.55982 R8 2.49878 0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 0.00000 -0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 -0.00000 -0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 -0.00000 -0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 -0.00000 -0.00000 0.00000 -0.00000 2.45932 R14 2.60198 -0.00000 -0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 -0.00000 -0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 0.00000 0.00000 0.00000 0.00000 2.04127 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 -0.00000 -0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 0.00000 0.00000 -0.00000 0.00000 2.05309 R20 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R21 2.96607 -0.00000 -0.00000 0.00000 -0.00000 2.96607 R22 2.77781 0.00000 0.00000 0.00000 0.00000 2.77781 R23 2.79750 -0.00000 -0.00000 -0.00000 -0.00000 2.79750 R24 2.77885 0.00000 0.00000 0.00000 0.00000 2.77885 R25 2.99257 -0.00000 -0.00000 0.00000 0.00000 2.99257 R26 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R27 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R28 2.73955 -0.00000 -0.00000 -0.00000 -0.00000 2.73954 R29 2.55019 0.00000 0.00000 0.00000 0.00000 2.55020 R30 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R31 2.52315 -0.00000 -0.00000 0.00000 -0.00000 2.52315 R32 2.79137 -0.00000 -0.00000 -0.00000 -0.00000 2.79137 R33 2.05064 0.00000 0.00000 0.00000 0.00000 2.05064 R34 2.58389 -0.00000 -0.00000 0.00000 -0.00000 2.58389 R35 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R36 2.78902 -0.00000 -0.00000 -0.00000 -0.00000 2.78902 R37 2.64634 -0.00000 -0.00000 -0.00000 -0.00000 2.64634 R38 2.64533 -0.00000 -0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R41 2.64485 -0.00000 -0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R43 2.64369 -0.00000 -0.00000 -0.00000 -0.00000 2.64369 R44 2.71269 0.00000 0.00000 0.00000 0.00000 2.71270 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R47 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.55370 -0.00000 -0.00000 0.00000 0.00000 1.55370 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79392 0.00000 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2.08757 -0.00000 -0.00000 -0.00000 -0.00000 2.08757 A60 2.07671 -0.00000 0.00000 0.00000 0.00000 2.07671 A61 2.10775 -0.00000 -0.00000 -0.00000 -0.00000 2.10775 A62 2.10186 -0.00000 -0.00000 -0.00000 -0.00000 2.10186 A63 2.07350 0.00000 0.00000 0.00000 0.00000 2.07350 A64 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A65 2.09974 -0.00000 0.00000 -0.00000 0.00000 2.09974 A66 2.09439 -0.00000 -0.00000 -0.00000 -0.00000 2.09439 A67 2.09604 -0.00000 -0.00000 -0.00000 -0.00000 2.09603 A68 2.09271 0.00000 0.00000 0.00000 0.00000 2.09272 A69 2.09443 0.00000 -0.00000 -0.00000 -0.00000 2.09443 A70 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A71 2.09417 -0.00000 -0.00000 -0.00000 -0.00000 2.09417 A72 2.09970 -0.00000 -0.00000 -0.00000 -0.00000 2.09970 A73 2.10749 -0.00000 -0.00000 -0.00000 -0.00000 2.10749 A74 2.07889 -0.00000 0.00000 0.00000 0.00000 2.07889 A75 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 A76 3.14124 -0.00000 -0.00000 0.00000 -0.00000 3.14124 A77 3.14162 0.00000 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0.00000 3.09160 D55 -2.50838 -0.00000 -0.00000 -0.00001 -0.00001 -2.50839 D56 0.51820 -0.00000 -0.00000 -0.00000 -0.00000 0.51819 D57 1.22659 -0.00000 -0.00000 -0.00001 -0.00001 1.22659 D58 -2.03001 -0.00000 -0.00000 -0.00000 -0.00000 -2.03001 D59 -0.22249 -0.00000 -0.00000 -0.00000 -0.00000 -0.22249 D60 -2.56454 -0.00000 -0.00000 -0.00000 -0.00000 -2.56454 D61 2.28300 -0.00000 -0.00000 -0.00000 -0.00000 2.28300 D62 -0.05905 -0.00000 -0.00000 -0.00000 -0.00000 -0.05905 D63 3.13257 0.00000 0.00000 -0.00000 0.00000 3.13257 D64 -0.20337 0.00000 0.00000 -0.00000 -0.00000 -0.20337 D65 -0.02614 -0.00000 -0.00000 -0.00000 -0.00000 -0.02615 D66 2.92110 -0.00000 -0.00000 -0.00000 -0.00001 2.92110 D67 -2.83581 0.00000 0.00000 0.00000 0.00000 -2.83580 D68 0.48864 0.00000 0.00000 -0.00000 0.00000 0.48865 D69 0.49638 0.00000 0.00000 0.00000 0.00000 0.49638 D70 -2.46235 0.00000 0.00000 -0.00000 0.00000 -2.46235 D71 -0.26149 -0.00000 -0.00000 -0.00000 -0.00000 -0.26149 D72 2.68491 0.00000 -0.00000 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0.00888 -0.00000 0.00000 -0.00000 0.00000 0.00888 D92 -3.12012 0.00000 0.00000 0.00000 0.00000 -3.12012 D93 3.13416 -0.00000 -0.00000 -0.00000 -0.00000 3.13415 D94 -0.00643 0.00000 -0.00000 -0.00000 -0.00000 -0.00644 D95 -0.00693 0.00000 -0.00000 0.00000 -0.00000 -0.00693 D96 3.13567 0.00000 -0.00000 0.00000 -0.00000 3.13567 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14008 D99 3.12443 0.00000 -0.00000 -0.00000 -0.00000 3.12443 D100 -0.01088 0.00000 -0.00000 -0.00000 -0.00000 -0.01088 D101 -0.00138 -0.00000 -0.00000 -0.00000 -0.00000 -0.00138 D102 -3.13954 -0.00000 -0.00000 -0.00000 -0.00000 -3.13954 D103 3.13395 -0.00000 -0.00000 -0.00000 -0.00000 3.13395 D104 -0.00421 -0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D105 0.00330 -0.00000 0.00000 -0.00000 0.00000 0.00330 D106 -3.14002 -0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D107 3.14146 -0.00000 -0.00000 0.00000 -0.00000 3.14146 D108 -0.00186 -0.00000 -0.00000 -0.00000 -0.00000 -0.00186 D109 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D110 3.14149 -0.00000 0.00000 -0.00000 0.00000 3.14149 D111 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-8.495277D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695268 5.257331 7.294684 2 9 0 -1.100809 8.022649 3.890972 3 9 0 3.912786 9.708389 3.997491 4 8 0 3.114905 5.640135 4.848037 5 1 0 3.295276 5.419605 3.912559 6 7 0 5.250490 7.453940 0.932557 7 7 0 4.383846 6.031061 2.448334 8 7 0 4.972034 7.081506 3.069426 9 7 0 2.056585 7.510316 8.469266 10 7 0 -0.504571 9.396260 15.391906 11 6 0 4.574701 6.304203 1.169931 12 6 0 5.477659 7.916557 2.150284 13 6 0 4.954538 7.172640 4.519316 14 6 0 3.552130 6.930100 5.046572 15 6 0 2.440548 8.033171 4.940781 16 6 0 1.079872 7.561370 4.598039 17 6 0 0.133640 8.438806 4.214264 18 6 0 0.374062 9.858607 4.381605 19 6 0 1.662493 10.257971 4.341391 20 6 0 2.679069 9.399450 4.452130 21 6 0 3.098841 7.552782 6.298597 22 6 0 2.318439 6.883486 7.359220 23 6 0 1.041563 5.476952 8.864617 24 6 0 1.332564 6.725919 9.338971 25 6 0 0.939176 7.282749 10.647948 26 6 0 0.403053 6.470689 11.655022 27 6 0 0.027902 7.009342 12.875157 28 6 0 0.191236 8.379797 13.107614 29 6 0 0.732459 9.200510 12.112296 30 6 0 1.102098 8.651017 10.894681 31 6 0 -0.193580 8.942234 14.371035 32 1 0 4.213572 5.649990 0.389926 33 1 0 5.989122 8.831504 2.408614 34 1 0 0.850605 6.506690 4.674688 35 1 0 -0.454841 10.488574 4.698899 36 1 0 3.738278 8.328411 6.707346 37 1 0 0.478272 4.686896 9.339033 38 1 0 0.285169 5.404500 11.496204 39 1 0 -0.385019 6.373622 13.649986 40 1 0 0.859561 10.261543 12.294741 41 1 0 1.521817 9.280143 10.118999 42 1 0 5.338639 8.148610 4.802729 43 1 0 5.601552 6.395968 4.935134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200989 0.000000 3 F 5.966639 5.290483 0.000000 4 O 2.854468 4.936050 4.232107 0.000000 5 H 3.745014 5.108998 4.333843 0.977900 0.000000 6 N 7.611921 7.029556 4.033089 4.814727 4.103875 7 N 5.595910 6.010746 4.018024 2.742555 1.924271 8 N 5.649568 6.200009 2.980574 2.947870 2.506852 9 N 2.566346 5.585015 5.317309 4.210809 5.164204 10 N 9.356016 11.598008 12.224695 11.763598 12.729023 11 C 6.848334 6.524457 4.474562 4.012538 3.153007 12 C 6.916850 6.805696 3.011920 4.247656 3.755420 13 C 4.689767 6.146915 2.790622 2.416791 2.488863 14 C 3.361562 4.917206 2.991577 1.376441 1.906189 15 C 3.715049 3.693700 2.421495 2.487967 2.935733 16 C 3.599889 2.338396 3.604962 2.809804 3.156747 17 C 4.695684 1.342226 3.992591 4.137894 4.382070 18 C 5.603869 2.405558 3.562679 5.052255 5.334625 19 C 5.807703 3.582651 2.341821 4.867299 5.124418 20 C 5.119094 4.061768 1.350629 3.805146 4.063251 21 C 2.869024 4.863589 3.256415 2.400541 3.206588 22 C 1.742667 5.001769 4.671535 2.913128 3.869965 23 C 1.714717 5.983935 7.059596 4.523084 5.441083 24 C 2.543111 6.106022 6.639585 4.952186 5.916472 25 C 3.989784 7.096881 7.678195 6.408662 7.374821 26 C 4.706868 8.059197 9.024341 7.374212 8.331595 27 C 6.082050 9.111331 10.059331 8.708557 9.671151 28 C 6.767722 9.313615 9.930229 9.180098 10.146273 29 C 6.299607 8.505199 8.730550 8.433373 9.386105 30 C 4.982864 7.368825 7.522582 7.048312 8.000130 31 C 8.198841 10.559376 11.183007 10.608365 11.574142 32 H 7.360144 6.791869 5.438345 4.591506 3.647642 33 H 7.421965 7.288262 2.757649 4.939306 4.599968 34 H 3.023033 2.592365 4.481788 2.430642 2.781908 35 H 6.223100 2.674100 4.491863 6.022681 6.354223 36 H 3.735022 5.607336 3.045999 3.327529 4.058108 37 H 2.446597 6.580434 8.095885 5.294293 6.157840 38 H 4.434277 8.161813 9.376234 7.229180 8.159206 39 H 6.779643 9.923204 11.079822 9.500619 10.453334 40 H 7.123280 8.915101 8.858472 9.049717 9.981886 41 H 4.918319 6.873702 6.585818 6.600805 7.521224 42 H 5.276693 6.504895 2.261498 3.352535 3.523522 43 H 4.703512 6.975530 3.834480 2.600440 2.705154 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354679 0.000000 9 N 8.185730 6.622383 6.151584 0.000000 10 N 15.683307 14.239285 13.681915 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815107 15.415070 12 C 1.322300 2.200081 1.340816 7.197104 14.605381 13 C 3.609925 2.432665 1.452857 4.910627 12.367682 14 C 4.481513 2.872431 2.438885 3.779965 11.382649 15 C 4.929214 3.741276 3.288778 3.587618 10.943388 16 C 5.553500 4.228395 4.209020 3.992865 11.062768 17 C 6.158061 5.194227 5.153928 4.760762 11.236713 18 C 6.438782 5.870776 5.529507 5.005429 11.054975 19 C 5.688274 5.371796 4.760345 4.974360 11.293918 20 C 4.773323 4.274050 3.541528 4.482599 11.393607 21 C 5.782192 4.334904 3.762778 2.408299 9.953455 22 C 7.086913 5.395306 5.048080 1.301417 8.877357 23 C 9.194624 7.255796 7.183831 2.306760 7.768978 24 C 9.303115 7.567961 7.258057 1.376907 6.866135 25 C 10.630407 8.981433 8.587109 2.459074 5.390405 26 C 11.808289 10.040074 9.744801 3.736849 4.831878 27 C 13.042193 11.342395 10.981895 4.876311 3.509263 28 C 13.216856 11.692510 11.194053 5.074426 2.595252 29 C 12.183993 10.806026 10.209686 4.228681 3.510612 30 C 10.857535 9.432646 8.869858 2.845151 4.833405 31 C 14.575514 13.098799 12.564722 6.476458 1.159756 32 H 2.150321 2.100299 3.131170 8.566746 16.166472 33 H 2.149884 3.228152 2.129233 7.344514 14.527659 34 H 5.853189 4.203174 4.460208 4.106150 11.182347 35 H 7.479649 6.953226 6.611676 5.421526 10.748768 36 H 6.033214 4.881983 4.038736 2.569384 9.724384 37 H 10.054821 8.033804 8.076882 3.349518 7.731841 38 H 11.850960 9.952672 9.787218 4.090811 5.633324 39 H 13.952026 12.179344 11.880546 5.838952 3.490690 40 H 12.500485 11.281369 10.589217 4.861726 3.493136 41 H 10.081108 8.808339 8.150735 2.477879 5.650069 42 H 3.933010 3.307388 2.068200 4.962136 12.158553 43 H 4.154897 2.792873 2.084976 5.128221 12.475198 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480925 2.537594 0.000000 14 C 4.057801 3.615141 1.517753 0.000000 15 C 4.665110 4.126078 2.690408 1.569577 0.000000 16 C 5.054328 5.045611 3.894913 2.590703 1.480374 17 C 5.792022 5.752503 4.993726 3.828186 2.452385 18 C 6.371342 5.898903 5.311699 4.372465 2.813406 19 C 5.845631 4.983840 4.515361 3.891367 2.431948 20 C 4.893547 3.915300 3.184487 2.685756 1.470506 21 C 5.480906 4.795791 2.598838 1.469956 1.583599 22 C 6.613137 6.179071 3.885573 2.621546 2.680584 23 C 8.507385 8.409095 6.088380 4.795003 4.887525 24 C 8.799007 8.383117 6.045439 4.836616 4.720234 25 C 10.198402 9.654524 7.327714 6.190905 5.948866 26 C 11.285721 10.871164 8.492765 7.334805 7.188447 27 C 12.577079 12.064236 9.701468 8.585640 8.356040 28 C 12.885307 12.174726 9.894703 8.853114 8.478014 29 C 11.953526 11.108877 8.921410 7.939129 7.463972 30 C 10.589489 9.805582 7.594219 6.569976 6.133686 31 C 14.281627 13.511540 11.255707 10.248153 9.833347 32 H 1.080193 3.135937 4.463111 4.874479 5.434469 33 H 3.149947 1.079563 2.877023 4.063630 4.431883 34 H 5.117931 5.456187 4.160517 2.759676 2.220106 35 H 7.433631 6.950199 6.347366 5.370236 3.804049 36 H 5.954829 4.895088 2.757276 2.179012 2.211792 37 H 9.280659 9.332882 7.031753 5.736356 5.864529 38 H 11.217908 10.982650 8.579411 7.389062 7.384385 39 H 13.429647 12.999799 10.607470 9.477844 9.305276 40 H 12.378377 11.390163 9.314902 8.419287 7.845119 41 H 9.912726 9.000471 6.897941 5.947637 5.404900 42 H 4.145197 2.666203 1.086450 2.176199 2.903673 43 H 3.903793 3.175363 1.093046 2.120813 3.559834 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770735 2.379688 1.349505 0.000000 20 C 2.440749 2.731048 2.351352 1.335196 0.000000 21 C 2.639736 3.731206 4.051679 3.634804 2.644963 22 C 3.101240 4.133172 4.636607 4.574352 3.861515 23 C 4.748679 5.587727 6.304114 6.610845 6.126782 24 C 4.820608 5.534802 5.942048 6.128626 5.730799 25 C 6.057955 6.586171 6.798636 7.010549 6.774645 26 C 7.172774 7.701361 8.023804 8.331800 8.101824 27 C 8.361941 8.778703 8.965409 9.276348 9.148152 28 C 8.594903 8.893733 8.852318 9.085087 9.063466 29 C 7.698801 7.957242 7.766925 7.897478 7.906138 30 C 6.390268 6.753586 6.663968 6.770668 6.674837 31 C 9.951880 10.174503 10.047420 10.284450 10.336626 32 H 5.584055 6.248912 6.956134 6.584495 5.737129 33 H 5.523365 6.140134 6.039581 4.948753 3.931281 34 H 1.082030 2.111658 3.398284 3.852579 3.429413 35 H 3.306666 2.186945 1.088400 2.159651 3.326932 36 H 3.479174 4.384183 4.366752 3.691859 2.712019 37 H 5.576876 6.360728 7.164743 7.577314 7.136770 38 H 7.271060 7.890287 8.394312 8.754687 8.444487 39 H 9.246317 9.672995 9.930971 10.292249 10.156024 40 H 8.159577 8.315254 7.938248 7.993778 8.096936 41 H 5.799180 6.123788 5.879596 5.861458 5.785056 42 H 4.303933 5.246191 5.267680 4.263365 2.959870 43 H 4.681601 5.881404 6.294674 5.548314 4.218425 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889206 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540012 1.475885 0.000000 26 C 6.093397 4.721549 3.030111 2.508630 1.400382 27 C 7.278540 5.973941 4.411368 3.779826 2.421907 28 C 7.449889 6.309357 5.210815 4.270903 2.795154 29 C 6.489521 5.520478 4.950541 3.764978 2.421746 30 C 5.130019 4.135594 3.768224 2.485830 1.399849 31 C 8.828073 7.727499 6.622266 5.706385 4.230650 32 H 6.306793 7.326943 9.050523 9.462729 10.891033 33 H 5.012068 6.463527 8.798371 8.610858 9.787095 34 H 2.964111 3.082729 4.318834 4.694239 6.024114 35 H 4.879197 5.269254 6.686463 6.235596 6.900129 36 H 1.085153 2.128072 4.478494 3.909079 4.945374 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288639 4.841098 2.739093 2.738035 2.162194 39 H 8.220135 6.866031 5.073353 4.653928 3.404737 40 H 6.950217 6.156214 5.889923 4.632596 3.404626 41 H 4.479537 3.740983 4.033409 2.677373 2.146821 42 H 2.758501 4.154250 6.488571 6.216927 7.366925 43 H 3.075844 4.110073 6.089247 6.142224 7.427004 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424784 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454134 1.435496 2.454822 3.721374 32 H 11.920403 13.238152 13.615089 12.733355 11.359459 33 H 11.057743 12.182157 12.177362 11.042198 9.794331 34 H 6.994760 8.256948 8.663575 7.911298 6.584049 35 H 8.078802 8.898836 8.693149 7.617562 6.647435 36 H 6.249349 7.317700 7.317622 6.245718 4.958558 37 H 2.924275 4.254500 5.284138 5.303614 4.303889 38 H 1.084379 2.131482 3.384946 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406544 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609841 9.729644 9.773450 8.703630 7.437242 43 H 8.496286 9.720379 9.999827 9.115108 7.800419 31 32 33 34 35 31 C 0.000000 32 H 15.024423 0.000000 33 H 13.466164 4.165298 0.000000 34 H 10.051932 5.513862 6.078175 0.000000 35 H 9.798451 7.985814 7.036757 4.190486 0.000000 36 H 8.635300 6.878200 4.878371 3.973540 5.126637 37 H 6.624223 9.745077 9.776397 5.020597 7.487390 38 H 4.583603 11.783125 11.263380 6.933081 8.520492 39 H 2.674757 14.053465 13.154440 9.060929 9.851886 40 H 2.675944 13.200017 11.229111 8.494952 7.712069 41 H 4.597453 10.727461 8.922339 6.146795 5.894486 42 H 11.080964 5.194392 2.573181 4.780664 6.249049 43 H 11.362361 4.810602 3.530630 4.759369 7.313353 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588352 2.281585 0.000000 39 H 8.308010 4.708995 2.455021 0.000000 40 H 6.575941 6.321257 4.955649 4.301348 0.000000 41 H 4.178262 4.774438 4.294951 4.954973 2.477011 42 H 2.494203 7.495644 8.824416 10.685729 8.980917 43 H 3.216654 6.968734 8.502622 10.572993 9.570422 41 42 43 41 H 0.000000 42 H 6.641628 0.000000 43 H 7.199664 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248750 0.0642519 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8919102098 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8577931062 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000003 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 50. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1224 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 50. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1780 1319. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 3 cycles NFock= 3 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 0.000001550 -0.000000295 0.000000026 2 9 -0.000000395 -0.000002362 -0.000000209 3 9 -0.000001373 0.000001022 -0.000000081 4 8 0.000001338 0.000000493 0.000000233 5 1 0.000001520 0.000000610 0.000000030 6 7 0.000000153 0.000001531 0.000000105 7 7 0.000001136 0.000001392 -0.000000045 8 7 0.000000177 0.000001617 0.000000256 9 7 -0.000000103 -0.000000076 0.000000055 10 7 -0.000001365 -0.000001511 -0.000000275 11 6 0.000001062 0.000001312 0.000000020 12 6 0.000000226 0.000002011 0.000000280 13 6 0.000000255 0.000001646 0.000000282 14 6 0.000000685 0.000001194 -0.000000200 15 6 -0.000000606 -0.000000285 0.000000174 16 6 0.000000199 -0.000000855 -0.000000022 17 6 -0.000000181 -0.000001332 0.000000018 18 6 -0.000001475 -0.000001414 -0.000000212 19 6 -0.000001835 -0.000000424 -0.000000249 20 6 -0.000000721 0.000000444 0.000000041 21 6 -0.000000087 0.000000498 0.000000164 22 6 0.000000421 0.000000117 -0.000000024 23 6 0.000001339 -0.000000524 0.000000071 24 6 0.000000553 -0.000000377 -0.000000011 25 6 0.000000072 -0.000000643 0.000000040 26 6 0.000000583 -0.000000834 -0.000000097 27 6 0.000000216 -0.000001150 -0.000000209 28 6 -0.000000649 -0.000001042 -0.000000184 29 6 -0.000001205 -0.000000834 -0.000000072 30 6 -0.000000820 -0.000000658 -0.000000124 31 6 -0.000001302 -0.000001008 0.000000191 32 1 0.000001521 0.000001072 0.000000078 33 1 -0.000000673 0.000002457 0.000000052 34 1 0.000000757 -0.000000891 -0.000000000 35 1 -0.000001804 -0.000001729 -0.000000184 36 1 -0.000000379 0.000001075 -0.000000013 37 1 0.000001820 -0.000001065 0.000000063 38 1 0.000001238 -0.000001084 -0.000000002 39 1 0.000000519 -0.000001420 0.000000039 40 1 -0.000001880 -0.000000603 -0.000000113 41 1 -0.000001160 -0.000000277 -0.000000119 42 1 -0.000000308 0.000002078 0.000000089 43 1 0.000000983 0.000002126 0.000000145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002457 RMS 0.000000919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000089 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 23 32 33 42 DE= -3.32D-11 DEPred=-8.50D-11 R= 3.91D-01 Trust test= 3.91D-01 RLast= 8.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00014 0.00155 0.00252 0.00538 0.01068 Eigenvalues --- 0.01227 0.01412 0.01508 0.01656 0.01805 Eigenvalues --- 0.01828 0.01875 0.01911 0.02025 0.02078 Eigenvalues --- 0.02107 0.02144 0.02152 0.02163 0.02185 Eigenvalues --- 0.02206 0.02212 0.02219 0.02224 0.02357 Eigenvalues --- 0.02396 0.02503 0.02538 0.02608 0.02648 Eigenvalues --- 0.02778 0.03501 0.04830 0.05272 0.05604 Eigenvalues --- 0.05827 0.05941 0.06537 0.06935 0.07120 Eigenvalues --- 0.07743 0.08152 0.09274 0.10175 0.12258 Eigenvalues --- 0.13135 0.14717 0.15510 0.15852 0.15876 Eigenvalues --- 0.15989 0.15996 0.16005 0.16011 0.16118 Eigenvalues --- 0.16496 0.17610 0.18142 0.19206 0.20659 Eigenvalues --- 0.21900 0.22271 0.22639 0.22972 0.23511 Eigenvalues --- 0.23760 0.24036 0.24143 0.24583 0.24851 Eigenvalues --- 0.25021 0.25030 0.25822 0.25965 0.26780 Eigenvalues --- 0.28869 0.29562 0.30104 0.30685 0.31876 Eigenvalues --- 0.32332 0.33292 0.34409 0.34831 0.34943 Eigenvalues --- 0.35048 0.35151 0.35275 0.35344 0.35408 Eigenvalues --- 0.35422 0.35457 0.35602 0.35758 0.35830 Eigenvalues --- 0.35982 0.36094 0.36606 0.40948 0.42218 Eigenvalues --- 0.42550 0.43171 0.43568 0.45822 0.46537 Eigenvalues --- 0.46702 0.47976 0.48377 0.49280 0.50210 Eigenvalues --- 0.50329 0.50689 0.51418 0.52117 0.53640 Eigenvalues --- 0.54210 0.56378 0.57029 0.57959 0.60684 Eigenvalues --- 0.64222 0.66382 1.28501 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.11279726D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66423 0.33577 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001623 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 0.00000 -0.00000 -0.00000 3.29316 R2 3.24034 0.00000 -0.00000 0.00000 0.00000 3.24035 R3 2.53644 0.00000 -0.00000 0.00000 -0.00000 2.53644 R4 2.55232 -0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 0.00000 -0.00000 0.00000 0.00000 1.84796 R6 2.60110 0.00000 -0.00000 0.00000 0.00000 2.60110 R7 2.55982 -0.00000 0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 0.00000 -0.00000 0.00000 0.00000 2.49879 R9 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 0.00000 -0.00000 0.00000 0.00000 2.49655 R11 2.53378 0.00000 0.00000 -0.00000 0.00000 2.53378 R12 2.74550 0.00000 0.00000 -0.00000 0.00000 2.74550 R13 2.45932 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0.00000 -0.00000 0.00000 0.00000 1.79392 A4 1.79324 0.00000 -0.00000 0.00000 0.00000 1.79324 A5 1.90961 -0.00000 -0.00000 -0.00000 -0.00000 1.90961 A6 2.09550 0.00000 -0.00000 0.00000 0.00000 2.09550 A7 2.27783 -0.00000 0.00000 -0.00000 -0.00000 2.27783 A8 1.94999 0.00000 -0.00000 0.00000 0.00000 1.94999 A9 2.00108 -0.00000 0.00000 -0.00000 -0.00000 2.00107 A10 2.15832 -0.00000 0.00000 0.00000 0.00000 2.15832 A11 2.12379 0.00000 -0.00000 0.00000 0.00000 2.12379 A12 1.92690 -0.00000 0.00000 -0.00000 -0.00000 1.92690 A13 2.21214 -0.00000 0.00000 -0.00000 0.00000 2.21214 A14 2.14415 0.00000 -0.00000 0.00000 0.00000 2.14415 A15 1.92600 0.00000 0.00000 -0.00000 -0.00000 1.92600 A16 1.88853 -0.00000 0.00000 -0.00000 -0.00000 1.88853 A17 1.90492 -0.00000 -0.00000 0.00000 0.00000 1.90492 A18 1.96016 -0.00000 0.00000 -0.00000 0.00000 1.96016 A19 1.87680 -0.00000 -0.00000 0.00000 0.00000 1.87680 A20 1.90688 0.00000 -0.00000 0.00000 -0.00000 1.90688 A21 1.97487 0.00000 0.00000 -0.00000 -0.00000 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2.11891 A59 2.08757 0.00000 0.00000 -0.00000 -0.00000 2.08757 A60 2.07671 0.00000 -0.00000 0.00000 0.00000 2.07671 A61 2.10775 0.00000 0.00000 -0.00000 -0.00000 2.10775 A62 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A63 2.07350 -0.00000 -0.00000 0.00000 0.00000 2.07350 A64 2.08903 0.00000 -0.00000 0.00000 0.00000 2.08904 A65 2.09974 0.00000 -0.00000 -0.00000 -0.00000 2.09974 A66 2.09439 -0.00000 0.00000 -0.00000 0.00000 2.09439 A67 2.09603 -0.00000 0.00000 -0.00000 -0.00000 2.09603 A68 2.09272 0.00000 -0.00000 0.00000 0.00000 2.09272 A69 2.09443 0.00000 0.00000 -0.00000 -0.00000 2.09443 A70 2.08932 0.00000 -0.00000 0.00000 0.00000 2.08932 A71 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A72 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A73 2.10749 0.00000 0.00000 -0.00000 -0.00000 2.10749 A74 2.07889 -0.00000 -0.00000 0.00000 0.00000 2.07889 A75 2.09681 0.00000 -0.00000 0.00000 0.00000 2.09681 A76 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 A77 3.14162 0.00000 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0.00888 0.00000 -0.00000 -0.00000 -0.00000 0.00888 D92 -3.12012 -0.00000 -0.00000 -0.00000 -0.00000 -3.12012 D93 3.13415 0.00000 0.00000 -0.00000 0.00000 3.13415 D94 -0.00644 0.00000 0.00000 -0.00000 0.00000 -0.00644 D95 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D96 3.13567 -0.00000 0.00000 0.00000 0.00000 3.13567 D97 -0.00478 -0.00000 -0.00000 0.00000 0.00000 -0.00477 D98 -3.14008 -0.00000 -0.00000 0.00000 0.00000 -3.14008 D99 3.12443 -0.00000 0.00000 0.00000 0.00000 3.12443 D100 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 -0.00000 0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 -0.00000 0.00000 -3.13954 D103 3.13395 0.00000 0.00000 -0.00000 0.00000 3.13395 D104 -0.00421 0.00000 0.00000 -0.00000 0.00000 -0.00421 D105 0.00330 0.00000 -0.00000 -0.00000 -0.00000 0.00330 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00186 0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00091 -0.00000 -0.00000 0.00000 -0.00000 0.00091 D110 3.14149 0.00000 -0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 -0.00000 -0.00000 0.00000 0.00000 -3.13895 D112 0.00163 0.00000 -0.00000 0.00000 0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.601135D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695247 5.257340 7.294679 2 9 0 -1.100811 8.022630 3.890941 3 9 0 3.912778 9.708390 3.997489 4 8 0 3.114906 5.640136 4.848041 5 1 0 3.295277 5.419606 3.912562 6 7 0 5.250510 7.453943 0.932567 7 7 0 4.383850 6.031069 2.448338 8 7 0 4.972037 7.081512 3.069434 9 7 0 2.056578 7.510319 8.469266 10 7 0 -0.504539 9.396254 15.391922 11 6 0 4.574715 6.304209 1.169935 12 6 0 5.477671 7.916561 2.150295 13 6 0 4.954537 7.172644 4.519325 14 6 0 3.552126 6.930103 5.046574 15 6 0 2.440539 8.033168 4.940774 16 6 0 1.079868 7.561361 4.598024 17 6 0 0.133634 8.438792 4.214241 18 6 0 0.374050 9.858594 4.381584 19 6 0 1.662480 10.257963 4.341375 20 6 0 2.679059 9.399447 4.452121 21 6 0 3.098828 7.552787 6.298595 22 6 0 2.318427 6.883491 7.359217 23 6 0 1.041545 5.476959 8.864614 24 6 0 1.332555 6.725923 9.338971 25 6 0 0.939175 7.282751 10.647951 26 6 0 0.403043 6.470692 11.655021 27 6 0 0.027899 7.009343 12.875159 28 6 0 0.191251 8.379795 13.107624 29 6 0 0.732483 9.200507 12.112310 30 6 0 1.102115 8.651016 10.894691 31 6 0 -0.193556 8.942230 14.371048 32 1 0 4.213590 5.649996 0.389928 33 1 0 5.989135 8.831506 2.408627 34 1 0 0.850604 6.506680 4.674674 35 1 0 -0.454857 10.488559 4.698873 36 1 0 3.738260 8.328420 6.707344 37 1 0 0.478252 4.686904 9.339029 38 1 0 0.285144 5.404505 11.496197 39 1 0 -0.385029 6.373625 13.649985 40 1 0 0.859599 10.261537 12.294760 41 1 0 1.521841 9.280141 10.119012 42 1 0 5.338636 8.148615 4.802739 43 1 0 5.601549 6.395973 4.935144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200980 0.000000 3 F 5.966636 5.290483 0.000000 4 O 2.854470 4.936049 4.232107 0.000000 5 H 3.745015 5.108991 4.333843 0.977900 0.000000 6 N 7.611926 7.029555 4.033089 4.814731 4.103880 7 N 5.595915 6.010734 4.018019 2.742558 1.924275 8 N 5.649571 6.200004 2.980572 2.947871 2.506855 9 N 2.566346 5.585036 5.317309 4.210809 5.164204 10 N 9.356015 11.598058 12.224697 11.763598 12.729023 11 C 6.848340 6.524449 4.474559 4.012543 3.153013 12 C 6.916855 6.805698 3.011922 4.247659 3.755425 13 C 4.689771 6.146916 2.790624 2.416791 2.488865 14 C 3.361564 4.917207 2.991576 1.376442 1.906189 15 C 3.715043 3.693700 2.421496 2.487965 2.935729 16 C 3.599882 2.338396 3.604962 2.809803 3.156740 17 C 4.695675 1.342226 3.992591 4.137893 4.382063 18 C 5.603858 2.405558 3.562679 5.052253 5.334619 19 C 5.807694 3.582650 2.341822 4.867297 5.124413 20 C 5.119089 4.061768 1.350629 3.805146 4.063248 21 C 2.869024 4.863590 3.256413 2.400541 3.206587 22 C 1.742666 5.001776 4.671534 2.913128 3.869965 23 C 1.714717 5.983941 7.059595 4.523086 5.441085 24 C 2.543111 6.106042 6.639585 4.952187 5.916473 25 C 3.989784 7.096911 7.678195 6.408662 7.374821 26 C 4.706868 8.059220 9.024341 7.374212 8.331595 27 C 6.082050 9.111362 10.059332 8.708557 9.671151 28 C 6.767722 9.313658 9.930230 9.180098 10.146273 29 C 6.299607 8.505249 8.730551 8.433373 9.386106 30 C 4.982864 7.368872 7.522583 7.048312 8.000131 31 C 8.198841 10.559423 11.183009 10.608365 11.574142 32 H 7.360151 6.791858 5.438341 4.591512 3.647648 33 H 7.421971 7.288269 2.757657 4.939310 4.599974 34 H 3.023028 2.592365 4.481789 2.430642 2.781901 35 H 6.223086 2.674101 4.491863 6.022679 6.354217 36 H 3.735024 5.607338 3.045994 3.327529 4.058108 37 H 2.446598 6.580438 8.095884 5.294295 6.157842 38 H 4.434276 8.161823 9.376234 7.229180 8.159206 39 H 6.779642 9.923230 11.079822 9.500619 10.453334 40 H 7.123280 8.915161 8.858474 9.049717 9.981887 41 H 4.918319 6.873755 6.585819 6.600805 7.521225 42 H 5.276696 6.504899 2.261503 3.352535 3.523524 43 H 4.703519 6.975529 3.834483 2.600437 2.705154 6 7 8 9 10 6 N 0.000000 7 N 2.252383 0.000000 8 N 2.186881 1.354679 0.000000 9 N 8.185731 6.622383 6.151582 0.000000 10 N 15.683306 14.239284 13.681909 7.618349 0.000000 11 C 1.354596 1.321116 2.090493 7.815110 15.415073 12 C 1.322300 2.200081 1.340816 7.197104 14.605377 13 C 3.609925 2.432666 1.452858 4.910624 12.367673 14 C 4.481513 2.872431 2.438884 3.779965 11.382648 15 C 4.929215 3.741270 3.288776 3.587624 10.943399 16 C 5.553500 4.228386 4.209017 3.992879 11.062794 17 C 6.158062 5.194216 5.153924 4.760778 11.236750 18 C 6.438783 5.870766 5.529503 5.005441 11.055009 19 C 5.688274 5.371786 4.760341 4.974369 11.293941 20 C 4.773322 4.274042 3.541525 4.482604 11.393619 21 C 5.782193 4.334903 3.762777 2.408298 9.953453 22 C 7.086914 5.395307 5.048079 1.301417 8.877357 23 C 9.194629 7.255800 7.183834 2.306761 7.768977 24 C 9.303118 7.567962 7.258056 1.376907 6.866135 25 C 10.630409 8.981434 8.587107 2.459074 5.390405 26 C 11.808291 10.040076 9.744800 3.736849 4.831878 27 C 13.042194 11.342395 10.981892 4.876311 3.509264 28 C 13.216856 11.692510 11.194048 5.074426 2.595252 29 C 12.183993 10.806025 10.209680 4.228680 3.510612 30 C 10.857535 9.432645 8.869853 2.845150 4.833405 31 C 14.575514 13.098798 12.564717 6.476458 1.159756 32 H 2.150322 2.100299 3.131171 8.566750 16.166479 33 H 2.149884 3.228152 2.129233 7.344514 14.527653 34 H 5.853191 4.203167 4.460206 4.106165 11.182373 35 H 7.479650 6.953216 6.611673 5.421538 10.748809 36 H 6.033212 4.881981 4.038734 2.569380 9.724377 37 H 10.054827 8.033810 8.076885 3.349518 7.731842 38 H 11.850963 9.952674 9.787219 4.090812 5.633324 39 H 13.952028 12.179345 11.880544 5.838952 3.490690 40 H 12.500484 11.281367 10.589209 4.861725 3.493136 41 H 10.081108 8.808338 8.150729 2.477878 5.650069 42 H 3.933009 3.307389 2.068200 4.962131 12.158540 43 H 4.154895 2.792875 2.084976 5.128216 12.475184 11 12 13 14 15 11 C 0.000000 12 C 2.091917 0.000000 13 C 3.480927 2.537594 0.000000 14 C 4.057802 3.615142 1.517752 0.000000 15 C 4.665108 4.126081 2.690410 1.569577 0.000000 16 C 5.054323 5.045614 3.894914 2.590703 1.480373 17 C 5.792015 5.752507 4.993727 3.828186 2.452385 18 C 6.371336 5.898906 5.311700 4.372464 2.813406 19 C 5.845624 4.983842 4.515362 3.891365 2.431948 20 C 4.893542 3.915302 3.184488 2.685755 1.470507 21 C 5.480907 4.795792 2.598839 1.469956 1.583599 22 C 6.613140 6.179072 3.885573 2.621547 2.680585 23 C 8.507391 8.409099 6.088381 4.795005 4.887525 24 C 8.799011 8.383118 6.045437 4.836617 4.720239 25 C 10.198406 9.654523 7.327709 6.190905 5.948873 26 C 11.285725 10.871165 8.492762 7.334805 7.188452 27 C 12.577083 12.064235 9.701464 8.585639 8.356046 28 C 12.885310 12.174723 9.894695 8.853113 8.478023 29 C 11.953529 11.108873 8.921400 7.939127 7.463984 30 C 10.589491 9.805579 7.594210 6.569975 6.133697 31 C 14.281629 13.511536 11.255698 10.248151 9.833357 32 H 1.080193 3.135939 4.463113 4.874481 5.434466 33 H 3.149948 1.079563 2.877023 4.063632 4.431890 34 H 5.117929 5.456190 4.160518 2.759678 2.220106 35 H 7.433625 6.950203 6.347367 5.370234 3.804048 36 H 5.954828 4.895087 2.757277 2.179012 2.211791 37 H 9.280667 9.332886 7.031755 5.736359 5.864528 38 H 11.217913 10.982652 8.579411 7.389063 7.384386 39 H 13.429650 12.999799 10.607466 9.477844 9.305281 40 H 12.378379 11.390157 9.314890 8.419285 7.845133 41 H 9.912729 9.000467 6.897930 5.947635 5.404914 42 H 4.145198 2.666203 1.086450 2.176199 2.903678 43 H 3.903794 3.175361 1.093046 2.120813 3.559835 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770734 2.379688 1.349505 0.000000 20 C 2.440749 2.731049 2.351352 1.335196 0.000000 21 C 2.639737 3.731207 4.051678 3.634802 2.644962 22 C 3.101245 4.133177 4.636609 4.574352 3.861515 23 C 4.748683 5.587730 6.304112 6.610843 6.126782 24 C 4.820621 5.534816 5.942058 6.128631 5.730803 25 C 6.057973 6.586194 6.798654 7.010560 6.774652 26 C 7.172786 7.701377 8.023816 8.331808 8.101829 27 C 8.361957 8.778724 8.965426 9.276360 9.148159 28 C 8.594926 8.893765 8.852346 9.085105 9.063476 29 C 7.698829 7.957281 7.766961 7.897501 7.906151 30 C 6.390294 6.753622 6.664000 6.770690 6.674849 31 C 9.951904 10.174538 10.047452 10.284471 10.336637 32 H 5.584049 6.248903 6.956125 6.584486 5.737123 33 H 5.523372 6.140143 6.039590 4.948762 3.931289 34 H 1.082030 2.111658 3.398284 3.852578 3.429413 35 H 3.306666 2.186946 1.088400 2.159651 3.326932 36 H 3.479175 4.384183 4.366749 3.691856 2.712016 37 H 5.576878 6.360729 7.164740 7.577310 7.136769 38 H 7.271066 7.890293 8.394315 8.754689 8.444488 39 H 9.246331 9.673013 9.930985 10.292258 10.156029 40 H 8.159609 8.315300 7.938292 7.993808 8.096951 41 H 5.799211 6.123831 5.879636 5.861485 5.785070 42 H 4.303937 5.246196 5.267686 4.263370 2.959875 43 H 4.681600 5.881404 6.294675 5.548315 4.218426 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889206 2.423835 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540012 1.475885 0.000000 26 C 6.093398 4.721550 3.030110 2.508630 1.400382 27 C 7.278539 5.973941 4.411367 3.779826 2.421906 28 C 7.449887 6.309356 5.210815 4.270903 2.795154 29 C 6.489519 5.520477 4.950541 3.764978 2.421746 30 C 5.130017 4.135593 3.768225 2.485830 1.399849 31 C 8.828071 7.727498 6.622265 5.706385 4.230650 32 H 6.306794 7.326947 9.050531 9.462735 10.891039 33 H 5.012070 6.463529 8.798375 8.610859 9.787094 34 H 2.964113 3.082736 4.318840 4.694253 6.024132 35 H 4.879195 5.269255 6.686460 6.235606 6.900149 36 H 1.085153 2.128071 4.478495 3.909076 4.945370 37 H 4.932032 3.482943 1.080072 2.210753 2.943493 38 H 6.288640 4.841098 2.739092 2.738035 2.162194 39 H 8.220135 6.866031 5.073352 4.653928 3.404737 40 H 6.950214 6.156213 5.889924 4.632596 3.404626 41 H 4.479535 3.740982 4.033410 2.677373 2.146821 42 H 2.758502 4.154249 6.488571 6.216924 7.366918 43 H 3.075846 4.110073 6.089249 6.142220 7.426996 26 27 28 29 30 26 C 0.000000 27 C 1.385501 0.000000 28 C 2.408233 1.399594 0.000000 29 C 2.787388 2.424784 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386060 0.000000 31 C 3.720380 2.454135 1.435496 2.454822 3.721374 32 H 11.920409 13.238158 13.615095 12.733360 11.359465 33 H 11.057743 12.182155 12.177357 11.042192 9.794326 34 H 6.994774 8.256965 8.663599 7.911326 6.584075 35 H 8.078814 8.898856 8.693182 7.617604 6.647472 36 H 6.249348 7.317697 7.317616 6.245709 4.958549 37 H 2.924274 4.254499 5.284139 5.303615 4.303890 38 H 1.084380 2.131482 3.384946 3.871606 3.401335 39 H 2.147174 1.083975 2.156612 3.406544 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871012 3.393065 2.145382 1.083350 42 H 8.609836 9.729637 9.773440 8.703617 7.437230 43 H 8.496282 9.720372 9.999815 9.115093 7.800406 31 32 33 34 35 31 C 0.000000 32 H 15.024429 0.000000 33 H 13.466159 4.165299 0.000000 34 H 10.051957 5.513858 6.078182 0.000000 35 H 9.798488 7.985806 7.036767 4.190486 0.000000 36 H 8.635294 6.878200 4.878370 3.973543 5.126634 37 H 6.624224 9.745086 9.776402 5.020601 7.487385 38 H 4.583603 11.783131 11.263382 6.933088 8.520493 39 H 2.674758 14.053471 13.154439 9.060943 9.851901 40 H 2.675944 13.200023 11.229103 8.494983 7.712122 41 H 4.597453 10.727467 8.922333 6.146825 5.894532 42 H 11.080952 5.194394 2.573181 4.780667 6.249054 43 H 11.362348 4.810604 3.530628 4.759368 7.313354 36 37 38 39 40 36 H 0.000000 37 H 5.551041 0.000000 38 H 6.588354 2.281582 0.000000 39 H 8.308008 4.708994 2.455020 0.000000 40 H 6.575930 6.321259 4.955649 4.301348 0.000000 41 H 4.178249 4.774440 4.294951 4.954973 2.477011 42 H 2.494204 7.495645 8.824415 10.685723 8.980902 43 H 3.216659 6.968737 8.502622 10.572987 9.570404 41 42 43 41 H 0.000000 42 H 6.641614 0.000000 43 H 7.199648 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248744 0.0642518 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8914601470 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8573430506 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 107. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2248 2165. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 107. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2504 1730. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001543 -0.000000603 0.000000014 2 9 -0.000000284 -0.000002364 -0.000000032 3 9 -0.000001476 0.000000884 -0.000000062 4 8 0.000001461 0.000000570 0.000000045 5 1 0.000001543 0.000000670 0.000000177 6 7 0.000000356 0.000002326 -0.000000550 7 7 0.000001150 0.000001158 0.000000595 8 7 0.000000399 0.000001479 -0.000000398 9 7 -0.000000142 -0.000000024 0.000000094 10 7 -0.000001508 -0.000001383 -0.000000184 11 6 0.000001253 0.000001623 0.000000924 12 6 -0.000000155 0.000001377 0.000000252 13 6 0.000000023 0.000001779 -0.000000069 14 6 0.000000241 0.000000606 -0.000000025 15 6 0.000000124 0.000000291 -0.000000060 16 6 -0.000000224 -0.000000707 -0.000000029 17 6 -0.000000232 -0.000001480 -0.000000093 18 6 -0.000001394 -0.000001303 -0.000000252 19 6 -0.000001854 -0.000000170 -0.000000129 20 6 -0.000000841 0.000000202 0.000000045 21 6 0.000000235 0.000000457 0.000000197 22 6 0.000000199 0.000000106 0.000000173 23 6 0.000001606 -0.000000464 -0.000000150 24 6 0.000000505 -0.000000276 0.000000013 25 6 0.000000083 -0.000000435 -0.000000037 26 6 0.000000757 -0.000000902 -0.000000207 27 6 0.000000197 -0.000000819 0.000000169 28 6 -0.000000723 -0.000001229 -0.000000255 29 6 -0.000001388 -0.000000687 0.000000120 30 6 -0.000000879 -0.000000955 -0.000000239 31 6 -0.000001142 -0.000001207 0.000000029 32 1 0.000001491 0.000001129 0.000000115 33 1 -0.000000708 0.000002379 0.000000032 34 1 0.000000799 -0.000001031 -0.000000067 35 1 -0.000001771 -0.000001827 -0.000000175 36 1 -0.000000441 0.000001068 0.000000040 37 1 0.000001842 -0.000001049 0.000000035 38 1 0.000001339 -0.000001086 0.000000046 39 1 0.000000607 -0.000001375 -0.000000002 40 1 -0.000001985 -0.000000660 -0.000000150 41 1 -0.000001208 -0.000000275 -0.000000175 42 1 -0.000000356 0.000002088 0.000000058 43 1 0.000000957 0.000002121 0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002379 RMS 0.000000938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000645 RMS 0.000000136 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 33 43 DE= -3.18D-11 DEPred=-1.60D-11 R= 1.99D+00 Trust test= 1.99D+00 RLast= 4.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= -1 1 0 Eigenvalues --- 0.00025 0.00164 0.00420 0.00493 0.01085 Eigenvalues --- 0.01157 0.01424 0.01525 0.01576 0.01813 Eigenvalues --- 0.01859 0.01872 0.01913 0.02016 0.02074 Eigenvalues --- 0.02095 0.02110 0.02151 0.02154 0.02184 Eigenvalues --- 0.02203 0.02212 0.02219 0.02233 0.02338 Eigenvalues --- 0.02413 0.02487 0.02534 0.02553 0.02614 Eigenvalues --- 0.02734 0.03458 0.04462 0.05195 0.05659 Eigenvalues --- 0.05796 0.05831 0.06388 0.06904 0.07099 Eigenvalues --- 0.07542 0.08152 0.09186 0.10022 0.12077 Eigenvalues --- 0.13071 0.13448 0.15539 0.15839 0.15878 Eigenvalues --- 0.15972 0.15994 0.16003 0.16008 0.16088 Eigenvalues --- 0.16424 0.17557 0.18615 0.19084 0.20510 Eigenvalues --- 0.21574 0.22119 0.22726 0.22978 0.23713 Eigenvalues --- 0.23902 0.24014 0.24511 0.24579 0.24904 Eigenvalues --- 0.25020 0.25043 0.25693 0.25992 0.27004 Eigenvalues --- 0.28633 0.29631 0.30165 0.30845 0.31765 Eigenvalues --- 0.32333 0.33267 0.34229 0.34836 0.34889 Eigenvalues --- 0.35021 0.35174 0.35271 0.35340 0.35359 Eigenvalues --- 0.35416 0.35436 0.35582 0.35734 0.35768 Eigenvalues --- 0.35976 0.36059 0.36355 0.40350 0.42071 Eigenvalues --- 0.42496 0.43119 0.43213 0.45804 0.46305 Eigenvalues --- 0.46604 0.47855 0.48088 0.48810 0.49477 Eigenvalues --- 0.50147 0.50554 0.51447 0.52156 0.53205 Eigenvalues --- 0.54123 0.56185 0.56661 0.57872 0.60719 Eigenvalues --- 0.64118 0.66472 1.28009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-2.34918220D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.48806859D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00011873 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 0.00001 0.00001 3.29317 R2 3.24035 -0.00000 0.00000 -0.00001 -0.00001 3.24034 R3 2.53644 0.00000 0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 -0.00000 0.00000 0.00001 0.00001 2.55233 R5 1.84796 -0.00000 0.00000 -0.00001 -0.00001 1.84796 R6 2.60110 -0.00000 0.00000 -0.00002 -0.00002 2.60108 R7 2.55982 0.00000 0.00000 0.00001 0.00001 2.55982 R8 2.49879 -0.00000 0.00000 -0.00001 -0.00001 2.49878 R9 2.55997 -0.00000 0.00000 -0.00001 -0.00001 2.55997 R10 2.49655 -0.00000 0.00000 -0.00001 -0.00001 2.49654 R11 2.53378 -0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 -0.00000 0.00000 0.00000 0.00000 2.74551 R13 2.45932 0.00000 0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 -0.00000 0.00000 0.00000 0.00000 2.60198 R15 2.19162 -0.00000 0.00000 0.00000 0.00000 2.19162 R16 2.04127 -0.00000 0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 -0.00000 0.00000 0.00001 0.00001 2.86815 R19 2.05309 0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 -0.00000 0.00000 0.00001 0.00001 2.96608 R22 2.77781 0.00000 0.00000 0.00000 0.00000 2.77781 R23 2.79750 0.00000 0.00000 0.00001 0.00001 2.79751 R24 2.77886 -0.00000 0.00000 -0.00002 -0.00002 2.77884 R25 2.99257 -0.00000 0.00000 -0.00001 -0.00001 2.99255 R26 2.54414 -0.00000 0.00000 -0.00001 -0.00001 2.54414 R27 2.04474 0.00000 0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 0.00000 0.00000 0.00002 0.00002 2.73957 R29 2.55020 -0.00000 0.00000 -0.00001 -0.00001 2.55019 R30 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05677 R31 2.52315 0.00000 0.00000 -0.00000 -0.00000 2.52315 R32 2.79137 0.00000 0.00000 0.00001 0.00001 2.79138 R33 2.05064 0.00000 0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 0.00000 0.00000 -0.00000 -0.00000 2.58389 R35 2.04104 0.00000 0.00000 -0.00000 -0.00000 2.04104 R36 2.78902 0.00000 0.00000 0.00000 0.00000 2.78902 R37 2.64634 -0.00000 0.00000 0.00000 0.00000 2.64634 R38 2.64533 -0.00000 0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 -0.00000 0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 0.00000 0.00000 -0.00000 -0.00000 2.04841 R43 2.64369 -0.00000 0.00000 0.00000 0.00000 2.64369 R44 2.71270 0.00000 0.00000 -0.00000 -0.00000 2.71269 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R47 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.55370 -0.00000 0.00000 -0.00001 -0.00001 1.55369 A2 1.86579 -0.00000 0.00000 -0.00001 -0.00001 1.86579 A3 1.79392 -0.00000 0.00000 -0.00002 -0.00002 1.79390 A4 1.79324 -0.00000 0.00000 -0.00002 -0.00002 1.79322 A5 1.90961 0.00000 0.00000 0.00000 0.00000 1.90961 A6 2.09550 -0.00000 0.00000 -0.00001 -0.00001 2.09549 A7 2.27783 -0.00000 0.00000 0.00000 0.00000 2.27784 A8 1.94999 -0.00000 0.00000 -0.00000 -0.00000 1.94998 A9 2.00107 0.00000 0.00000 0.00002 0.00002 2.00110 A10 2.15832 -0.00000 0.00000 -0.00001 -0.00001 2.15831 A11 2.12379 -0.00000 0.00000 -0.00001 -0.00001 2.12378 A12 1.92690 0.00000 0.00000 0.00001 0.00001 1.92691 A13 2.21214 -0.00000 0.00000 0.00001 0.00001 2.21214 A14 2.14415 -0.00000 0.00000 -0.00002 -0.00002 2.14413 A15 1.92600 -0.00000 0.00000 0.00002 0.00002 1.92602 A16 1.88853 0.00000 0.00000 -0.00000 -0.00000 1.88853 A17 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A18 1.96016 -0.00000 0.00000 0.00000 0.00000 1.96016 A19 1.87680 0.00000 0.00000 -0.00001 -0.00001 1.87678 A20 1.90688 -0.00000 0.00000 -0.00000 -0.00000 1.90688 A21 1.97487 -0.00000 0.00000 0.00001 0.00001 1.97488 A22 2.00859 0.00000 0.00000 0.00004 0.00004 2.00863 A23 2.00633 0.00000 0.00000 0.00003 0.00003 2.00635 A24 2.11609 -0.00000 0.00000 -0.00004 -0.00004 2.11605 A25 2.10963 0.00000 0.00000 -0.00004 -0.00004 2.10959 A26 2.02926 0.00000 0.00000 -0.00002 -0.00002 2.02924 A27 2.16578 -0.00000 0.00000 0.00002 0.00002 2.16579 A28 1.94794 0.00000 0.00000 -0.00001 -0.00001 1.94793 A29 2.07592 -0.00000 0.00000 -0.00003 -0.00003 2.07589 A30 2.09364 0.00000 0.00000 0.00006 0.00006 2.09370 A31 2.09936 -0.00000 0.00000 0.00001 0.00001 2.09937 A32 2.08174 0.00000 0.00000 -0.00001 -0.00001 2.08173 A33 2.10196 0.00000 0.00000 0.00000 0.00000 2.10196 A34 2.10946 -0.00000 0.00000 0.00000 0.00000 2.10947 A35 2.07600 0.00000 0.00000 -0.00001 -0.00001 2.07599 A36 2.08154 0.00000 0.00000 0.00000 0.00000 2.08154 A37 2.03167 0.00000 0.00000 -0.00002 -0.00002 2.03165 A38 2.06487 0.00000 0.00000 -0.00001 -0.00001 2.06486 A39 2.17064 -0.00000 0.00000 0.00002 0.00002 2.17066 A40 2.13431 -0.00000 0.00000 0.00001 0.00001 2.13432 A41 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 A42 2.11820 0.00000 0.00000 -0.00001 -0.00001 2.11819 A43 2.09611 0.00000 0.00000 0.00000 0.00000 2.09611 A44 2.19267 -0.00000 0.00000 -0.00003 -0.00003 2.19264 A45 2.02851 0.00000 0.00000 0.00003 0.00003 2.02853 A46 2.13352 0.00000 0.00000 -0.00002 -0.00002 2.13350 A47 1.92954 -0.00000 0.00000 0.00002 0.00002 1.92956 A48 1.94413 0.00000 0.00000 -0.00000 -0.00000 1.94413 A49 1.99225 0.00000 0.00000 0.00000 0.00000 1.99225 A50 2.19586 -0.00000 0.00000 -0.00001 -0.00001 2.19585 A51 2.09498 0.00000 0.00000 0.00001 0.00001 2.09499 A52 1.93209 0.00000 0.00000 0.00001 0.00001 1.93210 A53 2.10284 -0.00000 0.00000 -0.00000 -0.00000 2.10283 A54 2.24820 -0.00000 0.00000 -0.00001 -0.00001 2.24819 A55 1.99670 -0.00000 0.00000 -0.00000 -0.00000 1.99670 A56 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A57 2.20879 0.00000 0.00000 0.00000 0.00000 2.20879 A58 2.11891 0.00000 0.00000 0.00000 0.00000 2.11891 A59 2.08757 0.00000 0.00000 0.00000 0.00000 2.08757 A60 2.07671 -0.00000 0.00000 -0.00000 -0.00000 2.07671 A61 2.10775 0.00000 0.00000 0.00000 0.00000 2.10776 A62 2.10186 -0.00000 0.00000 0.00000 0.00000 2.10186 A63 2.07350 -0.00000 0.00000 -0.00001 -0.00001 2.07350 A64 2.08904 0.00000 0.00000 -0.00000 -0.00000 2.08903 A65 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A66 2.09439 -0.00000 0.00000 0.00000 0.00000 2.09439 A67 2.09603 -0.00000 0.00000 0.00000 0.00000 2.09604 A68 2.09272 0.00000 0.00000 -0.00000 -0.00000 2.09271 A69 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A70 2.08932 0.00000 0.00000 -0.00000 -0.00000 2.08931 A71 2.09417 -0.00000 0.00000 0.00000 0.00000 2.09417 A72 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A73 2.10749 0.00000 0.00000 0.00000 0.00000 2.10749 A74 2.07889 -0.00000 0.00000 -0.00000 -0.00000 2.07889 A75 2.09681 0.00000 0.00000 -0.00000 -0.00000 2.09680 A76 3.14124 0.00000 0.00000 0.00001 0.00001 3.14125 A77 3.14162 -0.00000 0.00000 -0.00001 -0.00001 3.14161 D1 0.00774 -0.00000 0.00000 0.00000 0.00000 0.00774 D2 3.13444 -0.00000 0.00000 -0.00004 -0.00004 3.13440 D3 -0.00873 0.00000 0.00000 0.00001 0.00001 -0.00872 D4 3.12197 -0.00000 0.00000 0.00000 0.00000 3.12197 D5 -0.84940 0.00000 0.00000 -0.00003 -0.00003 -0.84942 D6 1.68805 -0.00000 0.00000 -0.00002 -0.00002 1.68803 D7 2.91110 -0.00000 0.00000 -0.00001 -0.00001 2.91109 D8 -0.00816 0.00000 0.00000 -0.00000 -0.00000 -0.00816 D9 3.13412 0.00000 0.00000 -0.00002 -0.00002 3.13410 D10 0.00732 -0.00000 0.00000 0.00000 0.00000 0.00733 D11 -3.13052 0.00000 0.00000 -0.00002 -0.00002 -3.13054 D12 -0.00058 -0.00000 0.00000 0.00000 0.00000 -0.00058 D13 3.11970 -0.00000 0.00000 -0.00002 -0.00002 3.11968 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13673 0.00000 0.00000 0.00001 0.00001 -3.13672 D16 -0.00451 0.00000 0.00000 -0.00001 -0.00001 -0.00451 D17 3.13351 -0.00000 0.00000 0.00002 0.00002 3.13353 D18 -3.12184 0.00000 0.00000 0.00002 0.00002 -3.12182 D19 0.01617 0.00000 0.00000 0.00004 0.00004 0.01622 D20 -0.84256 -0.00000 0.00000 0.00016 0.00016 -0.84240 D21 -2.99357 0.00000 0.00000 0.00015 0.00015 -2.99343 D22 1.21626 0.00000 0.00000 0.00015 0.00015 1.21642 D23 2.27259 -0.00000 0.00000 0.00013 0.00013 2.27273 D24 0.12158 0.00000 0.00000 0.00012 0.00012 0.12170 D25 -1.95177 -0.00000 0.00000 0.00013 0.00013 -1.95164 D26 -0.00443 0.00000 0.00000 -0.00001 -0.00001 -0.00444 D27 -3.13208 0.00000 0.00000 0.00003 0.00003 -3.13205 D28 -0.00259 0.00000 0.00000 0.00002 0.00002 -0.00258 D29 -3.13471 0.00000 0.00000 0.00001 0.00001 -3.13470 D30 1.17088 -0.00000 0.00000 -0.00005 -0.00005 1.17084 D31 -1.32502 -0.00000 0.00000 -0.00008 -0.00008 -1.32510 D32 -2.63033 0.00000 0.00000 -0.00004 -0.00004 -2.63037 D33 -3.00355 -0.00000 0.00000 -0.00004 -0.00004 -3.00359 D34 0.78373 -0.00000 0.00000 -0.00007 -0.00007 0.78366 D35 -0.52158 0.00000 0.00000 -0.00003 -0.00003 -0.52161 D36 -0.90514 -0.00000 0.00000 -0.00005 -0.00005 -0.90519 D37 2.88214 -0.00000 0.00000 -0.00008 -0.00008 2.88206 D38 1.57683 0.00000 0.00000 -0.00004 -0.00004 1.57679 D39 -0.03496 -0.00000 0.00000 0.00005 0.00005 -0.03492 D40 -2.58470 -0.00000 0.00000 0.00008 0.00008 -2.58462 D41 2.44942 -0.00000 0.00000 0.00007 0.00007 2.44950 D42 -0.10032 -0.00000 0.00000 0.00010 0.00010 -0.10021 D43 0.07801 -0.00000 0.00000 -0.00004 -0.00004 0.07797 D44 2.67106 0.00000 0.00000 -0.00005 -0.00005 2.67101 D45 -2.39295 -0.00000 0.00000 -0.00004 -0.00004 -2.39299 D46 0.20011 -0.00000 0.00000 -0.00005 -0.00005 0.20005 D47 -2.89968 -0.00000 0.00000 0.00001 0.00001 -2.89967 D48 0.25884 0.00000 0.00000 -0.00002 -0.00002 0.25882 D49 -0.27817 -0.00000 0.00000 -0.00001 -0.00001 -0.27819 D50 2.88035 0.00000 0.00000 -0.00004 -0.00004 2.88031 D51 2.27673 -0.00000 0.00000 0.00002 0.00002 2.27675 D52 -0.84793 -0.00000 0.00000 -0.00000 -0.00000 -0.84794 D53 0.06501 0.00000 0.00000 0.00003 0.00003 0.06505 D54 3.09160 0.00000 0.00000 -0.00000 -0.00000 3.09160 D55 -2.50839 0.00000 0.00000 0.00007 0.00007 -2.50833 D56 0.51819 -0.00000 0.00000 0.00003 0.00003 0.51822 D57 1.22659 0.00000 0.00000 0.00007 0.00007 1.22665 D58 -2.03001 0.00000 0.00000 0.00003 0.00003 -2.02998 D59 -0.22249 0.00000 0.00000 0.00003 0.00003 -0.22246 D60 -2.56454 0.00000 0.00000 0.00002 0.00002 -2.56452 D61 2.28300 0.00000 0.00000 0.00004 0.00004 2.28304 D62 -0.05905 0.00000 0.00000 0.00003 0.00003 -0.05902 D63 3.13256 0.00000 0.00000 0.00002 0.00002 3.13258 D64 -0.20337 0.00000 0.00000 0.00001 0.00001 -0.20336 D65 -0.02615 0.00000 0.00000 0.00004 0.00004 -0.02611 D66 2.92110 0.00000 0.00000 0.00003 0.00003 2.92113 D67 -2.83580 -0.00000 0.00000 -0.00003 -0.00003 -2.83583 D68 0.48865 -0.00000 0.00000 -0.00001 -0.00001 0.48864 D69 0.49639 -0.00000 0.00000 -0.00002 -0.00002 0.49637 D70 -2.46235 0.00000 0.00000 -0.00001 -0.00001 -2.46236 D71 -0.26150 -0.00000 0.00000 0.00003 0.00003 -0.26146 D72 2.68491 -0.00000 0.00000 0.00001 0.00001 2.68492 D73 2.76703 -0.00000 0.00000 -0.00008 -0.00008 2.76695 D74 -0.25585 0.00000 0.00000 -0.00004 -0.00004 -0.25589 D75 -0.07130 0.00000 0.00000 0.00015 0.00015 -0.07115 D76 3.05460 0.00000 0.00000 0.00010 0.00010 3.05471 D77 1.26038 0.00000 0.00000 0.00013 0.00013 1.26051 D78 -1.89691 0.00000 0.00000 0.00009 0.00009 -1.89682 D79 -2.68655 0.00000 0.00000 0.00015 0.00015 -2.68640 D80 0.43935 0.00000 0.00000 0.00011 0.00011 0.43946 D81 0.00837 -0.00000 0.00000 -0.00002 -0.00002 0.00835 D82 3.13965 -0.00000 0.00000 -0.00001 -0.00001 3.13964 D83 -3.12118 0.00000 0.00000 -0.00001 -0.00001 -3.12119 D84 0.01010 -0.00000 0.00000 0.00000 0.00000 0.01010 D85 -2.95285 0.00000 0.00000 -0.00012 -0.00012 -2.95297 D86 0.18927 0.00000 0.00000 -0.00012 -0.00012 0.18914 D87 0.19948 0.00000 0.00000 -0.00013 -0.00013 0.19935 D88 -2.94159 0.00000 0.00000 -0.00013 -0.00013 -2.94172 D89 -3.13219 0.00000 0.00000 -0.00000 -0.00000 -3.13220 D90 0.02199 0.00000 0.00000 -0.00001 -0.00001 0.02198 D91 0.00888 0.00000 0.00000 0.00000 0.00000 0.00888 D92 -3.12012 0.00000 0.00000 -0.00001 -0.00001 -3.12013 D93 3.13415 -0.00000 0.00000 0.00000 0.00000 3.13416 D94 -0.00644 -0.00000 0.00000 0.00001 0.00001 -0.00643 D95 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D96 3.13567 0.00000 0.00000 0.00000 0.00000 3.13567 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14008 0.00000 0.00000 -0.00001 -0.00001 -3.14009 D99 3.12443 0.00000 0.00000 0.00001 0.00001 3.12443 D100 -0.01088 -0.00000 0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 -0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13395 -0.00000 0.00000 0.00001 0.00001 3.13396 D104 -0.00421 -0.00000 0.00000 0.00000 0.00000 -0.00421 D105 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14001 D107 3.14146 0.00000 0.00000 0.00001 0.00001 3.14146 D108 -0.00186 0.00000 0.00000 0.00001 0.00001 -0.00185 D109 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D110 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 0.00000 0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00162 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000561 0.000006 NO RMS Displacement 0.000119 0.000004 NO Predicted change in Energy=-1.065711D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695483 5.257285 7.294738 2 9 0 -1.100868 8.022680 3.891238 3 9 0 3.912734 9.708341 3.997273 4 8 0 3.114920 5.640144 4.848038 5 1 0 3.295243 5.419633 3.912549 6 7 0 5.250536 7.453858 0.932496 7 7 0 4.383717 6.031106 2.448316 8 7 0 4.972030 7.081497 3.069376 9 7 0 2.056610 7.510341 8.469260 10 7 0 -0.504777 9.396265 15.391827 11 6 0 4.574610 6.304205 1.169913 12 6 0 5.477749 7.916467 2.150213 13 6 0 4.954528 7.172676 4.519266 14 6 0 3.552132 6.930105 5.046558 15 6 0 2.440567 8.033205 4.940812 16 6 0 1.079858 7.561407 4.598168 17 6 0 0.133610 8.438833 4.214422 18 6 0 0.374056 9.858651 4.381691 19 6 0 1.662490 10.257980 4.341390 20 6 0 2.679062 9.399450 4.452078 21 6 0 3.098903 7.552807 6.298595 22 6 0 2.318516 6.883501 7.359232 23 6 0 1.041760 5.476900 8.864660 24 6 0 1.332642 6.725907 9.338981 25 6 0 0.939192 7.282741 10.647939 26 6 0 0.402986 6.470691 11.654979 27 6 0 0.027779 7.009348 12.875098 28 6 0 0.191145 8.379795 13.107573 29 6 0 0.732451 9.200499 12.112294 30 6 0 1.102142 8.651000 10.894695 31 6 0 -0.193731 8.942230 14.370975 32 1 0 4.213393 5.650020 0.389927 33 1 0 5.989332 8.831348 2.408538 34 1 0 0.850596 6.506728 4.674850 35 1 0 -0.454827 10.488629 4.699011 36 1 0 3.738365 8.328415 6.707342 37 1 0 0.478537 4.686811 9.339097 38 1 0 0.285067 5.404510 11.496149 39 1 0 -0.385212 6.373637 13.649894 40 1 0 0.859579 10.261524 12.294755 41 1 0 1.521922 9.280119 10.119040 42 1 0 5.338603 8.148668 4.802644 43 1 0 5.601565 6.396037 4.935109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201038 0.000000 3 F 5.966689 5.290453 0.000000 4 O 2.854422 4.936073 4.232084 0.000000 5 H 3.744969 5.109022 4.333761 0.977896 0.000000 6 N 7.611929 7.029797 4.033022 4.814757 4.103896 7 N 5.595821 6.010746 4.017853 2.742510 1.924228 8 N 5.649530 6.200110 2.980505 2.947880 2.506859 9 N 2.566354 5.584840 5.317430 4.210808 5.164192 10 N 9.356022 11.597655 12.224879 11.763594 12.729005 11 C 6.848278 6.524555 4.474392 4.012515 3.152983 12 C 6.916858 6.805928 3.011929 4.247690 3.755442 13 C 4.689706 6.146930 2.790593 2.416797 2.488874 14 C 3.361516 4.917204 2.991593 1.376432 1.906172 15 C 3.715084 3.693708 2.421492 2.487991 2.935737 16 C 3.599925 2.338394 3.604939 2.809834 3.156771 17 C 4.695747 1.342224 3.992566 4.137915 4.382080 18 C 5.603979 2.405563 3.562669 5.052289 5.334633 19 C 5.807779 3.582646 2.341819 4.867305 5.124392 20 C 5.119148 4.061762 1.350632 3.805147 4.063215 21 C 2.869026 4.863561 3.256490 2.400552 3.206586 22 C 1.742673 5.001689 4.671618 2.913124 3.869952 23 C 1.714712 5.983876 7.059677 4.523040 5.441035 24 C 2.543115 6.105857 6.639701 4.952168 5.916445 25 C 3.989788 7.096645 7.678337 6.408649 7.374797 26 C 4.706868 8.058903 9.024476 7.374202 8.331572 27 C 6.082053 9.111006 10.059484 8.708550 9.671132 28 C 6.767728 9.313306 9.930400 9.180091 10.146253 29 C 6.299620 8.504944 8.730731 8.433369 9.386089 30 C 4.982875 7.368612 7.522754 7.048304 8.000111 31 C 8.198846 10.559042 11.183187 10.608359 11.574122 32 H 7.360063 6.791912 5.438135 4.591459 3.647594 33 H 7.421996 7.288571 2.757799 4.939351 4.599996 34 H 3.023037 2.592368 4.481754 2.430664 2.781938 35 H 6.223230 2.674093 4.491867 6.022717 6.354232 36 H 3.735002 5.607325 3.046157 3.327537 4.058108 37 H 2.446589 6.580404 8.095959 5.294239 6.157782 38 H 4.434276 8.161514 9.376357 7.229175 8.159190 39 H 6.779641 9.922846 11.079968 9.500611 10.453313 40 H 7.123293 8.914868 8.858666 9.049714 9.981871 41 H 4.918332 6.873550 6.585999 6.600797 7.521206 42 H 5.276642 6.504869 2.261483 3.352540 3.523523 43 H 4.703412 6.975546 3.834455 2.600454 2.705201 6 7 8 9 10 6 N 0.000000 7 N 2.252400 0.000000 8 N 2.186887 1.354676 0.000000 9 N 8.185790 6.622335 6.151611 0.000000 10 N 15.683394 14.239247 13.681972 7.618356 0.000000 11 C 1.354601 1.321113 2.090475 7.815085 15.415053 12 C 1.322297 2.200081 1.340816 7.197186 14.605505 13 C 3.609932 2.432661 1.452860 4.910641 12.367738 14 C 4.481562 2.872384 2.438909 3.779967 11.382665 15 C 4.929317 3.741225 3.288817 3.587583 10.943341 16 C 5.553672 4.228377 4.209100 3.992744 11.062588 17 C 6.158259 5.194198 5.154008 4.760637 11.236485 18 C 6.438947 5.870726 5.529567 5.005374 11.054829 19 C 5.688386 5.371710 4.760369 4.974350 11.293881 20 C 4.773392 4.273951 3.541535 4.482625 11.393636 21 C 5.782243 4.334854 3.762790 2.408312 9.953478 22 C 7.086959 5.395250 5.048089 1.301416 8.877362 23 C 9.194639 7.255707 7.183806 2.306760 7.768983 24 C 9.303161 7.567898 7.258067 1.376910 6.866139 25 C 10.630467 8.981379 8.587136 2.459079 5.390408 26 C 11.808345 10.040025 9.744836 3.736864 4.831878 27 C 13.042259 11.342351 10.981939 4.876326 3.509261 28 C 13.216933 11.692466 11.194099 5.074432 2.595252 29 C 12.184077 10.805983 10.209729 4.228680 3.510612 30 C 10.857612 9.432597 8.869892 2.845145 4.833405 31 C 14.575597 13.098758 12.564774 6.476464 1.159757 32 H 2.150320 2.100287 3.131150 8.566687 16.166400 33 H 2.149883 3.228147 2.129223 7.344638 14.527849 34 H 5.853353 4.203167 4.460282 4.106002 11.182131 35 H 7.479816 6.953175 6.611734 5.421466 10.748585 36 H 6.033271 4.881947 4.038754 2.569416 9.724445 37 H 10.054823 8.033705 8.076843 3.349515 7.731843 38 H 11.851012 9.952630 9.787257 4.090837 5.633318 39 H 13.952088 12.179300 11.880592 5.838969 3.490688 40 H 12.500577 11.281327 10.589260 4.861719 3.493136 41 H 10.081190 8.808289 8.150763 2.477858 5.650069 42 H 3.933009 3.307375 2.068199 4.962158 12.158635 43 H 4.154891 2.792932 2.084977 5.128216 12.475245 11 12 13 14 15 11 C 0.000000 12 C 2.091898 0.000000 13 C 3.480912 2.537597 0.000000 14 C 4.057781 3.615208 1.517759 0.000000 15 C 4.665111 4.126202 2.690392 1.569582 0.000000 16 C 5.054383 5.045790 3.894921 2.590702 1.480381 17 C 5.792077 5.752708 4.993730 3.828185 2.452392 18 C 6.371363 5.899090 5.311696 4.372482 2.813422 19 C 5.845601 4.983989 4.515335 3.891370 2.431941 20 C 4.893491 3.915415 3.184460 2.685763 1.470499 21 C 5.480884 4.795855 2.598817 1.469956 1.583592 22 C 6.613110 6.179130 3.885561 2.621534 2.680573 23 C 8.507326 8.409119 6.088338 4.794963 4.887529 24 C 8.798970 8.383182 6.045438 4.836603 4.720214 25 C 10.198372 9.654609 7.327734 6.190904 5.948835 26 C 11.285690 10.871250 8.492804 7.334809 7.188410 27 C 12.577053 12.064336 9.701518 8.585650 8.355999 28 C 12.885286 12.174835 9.894745 8.853124 8.477973 29 C 11.953511 11.108990 8.921439 7.939139 7.463940 30 C 10.589470 9.805684 7.594235 6.569980 6.133659 31 C 14.281607 13.511658 11.255757 10.248166 9.833302 32 H 1.080192 3.135919 4.463094 4.874433 5.434430 33 H 3.149933 1.079562 2.877010 4.063720 4.432062 34 H 5.117996 5.456345 4.160523 2.759657 2.220107 35 H 7.433652 6.950385 6.347359 5.370252 3.804062 36 H 5.954818 4.895159 2.757256 2.179027 2.211800 37 H 9.280590 9.332891 7.031699 5.736309 5.864540 38 H 11.217878 10.982732 8.579462 7.389072 7.384353 39 H 13.429616 12.999896 10.607528 9.477855 9.305230 40 H 12.378366 11.390282 9.314924 8.419297 7.845088 41 H 9.912711 9.000573 6.897939 5.947638 5.404882 42 H 4.145173 2.666208 1.086451 2.176205 2.903624 43 H 3.903815 3.175324 1.093046 2.120808 3.559811 16 17 18 19 20 16 C 0.000000 17 C 1.346299 0.000000 18 C 2.412954 1.449716 0.000000 19 C 2.770722 2.379683 1.349500 0.000000 20 C 2.440737 2.731042 2.351355 1.335194 0.000000 21 C 2.639710 3.731190 4.051695 3.634817 2.644992 22 C 3.101178 4.133122 4.636614 4.574368 3.861546 23 C 4.748639 5.587709 6.304172 6.610900 6.126829 24 C 4.820505 5.534699 5.942028 6.128642 5.730838 25 C 6.057820 6.586020 6.798571 7.010547 6.774681 26 C 7.172615 7.701171 8.023705 8.331776 8.101848 27 C 8.361770 8.778492 8.965288 9.276317 9.148177 28 C 8.594740 8.893533 8.852203 9.085065 9.063500 29 C 7.698663 7.957080 7.766842 7.897479 7.906186 30 C 6.390146 6.753452 6.663914 6.770685 6.674890 31 C 9.951706 10.174288 10.047289 10.284421 10.336658 32 H 5.584061 6.248910 6.956096 6.584411 5.737027 33 H 5.523601 6.140420 6.039868 4.949016 3.931499 34 H 1.082030 2.111656 3.398297 3.852565 3.429396 35 H 3.306668 2.186950 1.088398 2.159658 3.326942 36 H 3.479163 4.384188 4.366790 3.691911 2.712094 37 H 5.576854 6.360734 7.164825 7.577384 7.136822 38 H 7.270904 7.890095 8.394213 8.754658 8.444507 39 H 9.246133 9.672763 9.930831 10.292203 10.156039 40 H 8.159449 8.315107 7.938175 7.993790 8.096991 41 H 5.799088 6.123698 5.879581 5.861502 5.785125 42 H 4.303905 5.246156 5.267635 4.263304 2.959817 43 H 4.681608 5.881406 6.294666 5.548281 4.218392 21 22 23 24 25 21 C 0.000000 22 C 1.477134 0.000000 23 C 3.889205 2.423829 0.000000 24 C 3.612118 2.217248 1.367337 0.000000 25 C 4.863547 3.588527 2.540013 1.475886 0.000000 26 C 6.093423 4.721558 3.030105 2.508634 1.400382 27 C 7.278568 5.973951 4.411367 3.779831 2.421910 28 C 7.449910 6.309361 5.210821 4.270907 2.795156 29 C 6.489537 5.520478 4.950554 3.764983 2.421750 30 C 5.130032 4.135591 3.768235 2.485831 1.399848 31 C 8.828095 7.727502 6.622270 5.706388 4.230651 32 H 6.306745 7.326885 9.050432 9.462655 10.890959 33 H 5.012164 6.463619 8.798426 8.610963 9.787229 34 H 2.964070 3.082637 4.318749 4.694095 6.023939 35 H 4.879213 5.269265 6.686541 6.235579 6.900055 36 H 1.085152 2.128076 4.478486 3.909100 4.945413 37 H 4.932028 3.482935 1.080070 2.210748 2.943488 38 H 6.288675 4.841117 2.739080 2.738043 2.162196 39 H 8.220165 6.866042 5.073347 4.653932 3.404739 40 H 6.950228 6.156210 5.889938 4.632599 3.404628 41 H 4.479540 3.740973 4.033422 2.677371 2.146818 42 H 2.758473 4.154241 6.488542 6.216939 7.366962 43 H 3.075796 4.110037 6.089171 6.142199 7.427005 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408232 1.399592 0.000000 29 C 2.787389 2.424784 1.398982 0.000000 30 C 2.412592 2.787701 2.408381 1.386062 0.000000 31 C 3.720378 2.454129 1.435495 2.454823 3.721374 32 H 11.920323 13.238075 13.615017 12.733293 11.359398 33 H 11.057877 12.182310 12.177530 11.042371 9.794489 34 H 6.994559 8.256738 8.663376 7.911127 6.583893 35 H 8.078686 8.898691 8.693008 7.617458 6.647370 36 H 6.249401 7.317759 7.317675 6.245763 4.958594 37 H 2.924251 4.254487 5.284140 5.303628 4.303901 38 H 1.084378 2.131479 3.384942 3.871605 3.401332 39 H 2.147175 1.083974 2.156610 3.406543 3.871657 40 H 3.871461 3.406661 2.156011 1.084079 2.147741 41 H 3.391757 3.871010 3.393064 2.145382 1.083349 42 H 8.609903 9.729718 9.773516 8.703676 7.437273 43 H 8.496320 9.720425 9.999856 9.115112 7.800406 31 32 33 34 35 31 C 0.000000 32 H 15.024350 0.000000 33 H 13.466346 4.165284 0.000000 34 H 10.051723 5.513884 6.078374 0.000000 35 H 9.798286 7.985777 7.037047 4.190495 0.000000 36 H 8.635359 6.878168 4.878474 3.973509 5.126673 37 H 6.624223 9.744976 9.776436 5.020530 7.487500 38 H 4.583595 11.783047 11.263505 6.932880 8.520376 39 H 2.674751 14.053381 13.154590 9.060704 9.851716 40 H 2.675947 13.199961 11.229295 8.494794 7.711975 41 H 4.597454 10.727408 8.922499 6.146672 5.894467 42 H 11.081039 5.194363 2.573178 4.780638 6.248999 43 H 11.362399 4.810639 3.530533 4.759380 7.313339 36 37 38 39 40 36 H 0.000000 37 H 5.551026 0.000000 38 H 6.588411 2.281534 0.000000 39 H 8.308073 4.708972 2.455015 0.000000 40 H 6.575979 6.321276 4.955646 4.301346 0.000000 41 H 4.178282 4.774457 4.294949 4.954970 2.477012 42 H 2.494183 7.495605 8.824491 10.685814 8.980955 43 H 3.216583 6.968643 8.502677 10.573054 9.570413 41 42 43 41 H 0.000000 42 H 6.641634 0.000000 43 H 7.199622 1.777191 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248788 0.0642521 0.0618847 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8927168684 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8585998216 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000167 -0.000111 0.000072 Rot= 1.000000 0.000002 -0.000000 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 1805 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2878 556. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 5 cycles NFock= 5 Conv=0.66D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002545 0.000002841 0.000000016 2 9 -0.000001052 -0.000002876 -0.000001303 3 9 -0.000003587 0.000001586 0.000000979 4 8 -0.000002157 -0.000000257 0.000003933 5 1 0.000001952 -0.000000985 -0.000004102 6 7 -0.000004598 -0.000005555 0.000004691 7 7 0.000004579 0.000005574 -0.000003922 8 7 -0.000002619 0.000004151 0.000006550 9 7 -0.000001263 -0.000001456 -0.000000796 10 7 -0.000000405 -0.000002966 -0.000002601 11 6 -0.000001549 -0.000002828 -0.000010943 12 6 0.000003757 0.000005192 0.000006983 13 6 0.000002017 -0.000001174 0.000001783 14 6 0.000009287 0.000013610 -0.000003518 15 6 -0.000008562 -0.000010044 -0.000000417 16 6 0.000003447 -0.000001959 -0.000000624 17 6 -0.000000626 0.000006095 0.000000829 18 6 -0.000003484 -0.000009641 0.000000659 19 6 -0.000001039 -0.000000249 -0.000000982 20 6 0.000005332 0.000005522 -0.000001482 21 6 -0.000003798 -0.000001652 0.000004222 22 6 0.000002880 -0.000000210 -0.000001781 23 6 -0.000000404 -0.000000182 0.000001624 24 6 0.000001425 0.000000063 -0.000000101 25 6 0.000000452 -0.000001506 0.000000823 26 6 0.000000090 0.000000703 0.000001386 27 6 0.000001347 -0.000001957 -0.000003545 28 6 -0.000000567 -0.000000647 0.000000168 29 6 -0.000001208 -0.000003491 -0.000001252 30 6 -0.000000971 0.000000925 0.000000124 31 6 -0.000002512 0.000001585 0.000003092 32 1 0.000001786 0.000000291 -0.000001460 33 1 -0.000001015 0.000004181 -0.000000408 34 1 -0.000000066 -0.000001311 0.000000965 35 1 -0.000001459 -0.000000262 0.000000174 36 1 0.000000937 0.000001621 -0.000001044 37 1 0.000001071 -0.000002056 0.000000595 38 1 0.000001249 -0.000002386 -0.000000398 39 1 0.000000378 -0.000002058 0.000000758 40 1 -0.000001838 0.000000659 -0.000000083 41 1 -0.000001108 0.000000006 -0.000000131 42 1 -0.000000540 0.000001302 0.000000502 43 1 0.000001892 0.000001804 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013610 RMS 0.000003294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008763 RMS 0.000001750 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 DE= 1.97D-09 DEPred=-1.07D-10 R=-1.85D+01 Trust test=-1.85D+01 RLast= 6.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00021 0.00222 0.00342 0.00695 0.01087 Eigenvalues --- 0.01162 0.01410 0.01464 0.01521 0.01810 Eigenvalues --- 0.01871 0.01874 0.01938 0.02027 0.02067 Eigenvalues --- 0.02088 0.02113 0.02151 0.02157 0.02184 Eigenvalues --- 0.02202 0.02211 0.02219 0.02250 0.02358 Eigenvalues --- 0.02376 0.02509 0.02538 0.02558 0.02640 Eigenvalues --- 0.02705 0.03455 0.04941 0.05290 0.05592 Eigenvalues --- 0.05726 0.05822 0.06481 0.06717 0.07114 Eigenvalues --- 0.07415 0.08148 0.09217 0.10042 0.11818 Eigenvalues --- 0.13295 0.14571 0.15229 0.15839 0.15902 Eigenvalues --- 0.15978 0.15992 0.16002 0.16008 0.16094 Eigenvalues --- 0.16515 0.17321 0.18960 0.20051 0.20415 Eigenvalues --- 0.21733 0.22272 0.22638 0.22987 0.23725 Eigenvalues --- 0.23935 0.23991 0.24527 0.24557 0.24988 Eigenvalues --- 0.25021 0.25117 0.25973 0.26185 0.28070 Eigenvalues --- 0.29074 0.29777 0.30021 0.30629 0.31735 Eigenvalues --- 0.33058 0.33749 0.34329 0.34721 0.34884 Eigenvalues --- 0.35034 0.35133 0.35262 0.35308 0.35353 Eigenvalues --- 0.35419 0.35431 0.35568 0.35757 0.35882 Eigenvalues --- 0.35989 0.36055 0.36320 0.40415 0.41596 Eigenvalues --- 0.42072 0.42540 0.43279 0.45816 0.46462 Eigenvalues --- 0.46607 0.47893 0.48039 0.48943 0.49735 Eigenvalues --- 0.50171 0.51011 0.51580 0.52197 0.53118 Eigenvalues --- 0.53961 0.56239 0.56682 0.57888 0.60554 Eigenvalues --- 0.64130 0.68400 1.28131 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-2.12174698D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.06002 0.36140 0.57858 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010636 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29317 -0.00000 -0.00001 -0.00000 -0.00001 3.29316 R2 3.24034 0.00000 0.00001 0.00000 0.00001 3.24034 R3 2.53644 0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55233 -0.00000 -0.00001 -0.00000 -0.00001 2.55232 R5 1.84796 0.00000 0.00001 0.00000 0.00001 1.84796 R6 2.60108 0.00000 0.00002 0.00000 0.00002 2.60110 R7 2.55982 -0.00000 -0.00001 -0.00000 -0.00001 2.55982 R8 2.49878 0.00001 0.00001 0.00000 0.00001 2.49879 R9 2.55997 0.00001 0.00001 0.00000 0.00001 2.55997 R10 2.49654 0.00000 0.00001 0.00000 0.00001 2.49655 R11 2.53378 -0.00000 -0.00000 -0.00000 -0.00000 2.53378 R12 2.74551 -0.00000 -0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 -0.00000 0.00000 -0.00000 0.00000 2.45932 R14 2.60198 -0.00000 -0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 -0.00000 -0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 0.00000 0.00000 0.00000 0.00000 2.04127 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 -0.00000 -0.00001 -0.00000 -0.00001 2.86814 R19 2.05309 -0.00000 -0.00000 0.00000 -0.00000 2.05309 R20 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R21 2.96608 -0.00000 -0.00001 -0.00000 -0.00001 2.96607 R22 2.77781 0.00000 -0.00000 0.00000 0.00000 2.77781 R23 2.79751 -0.00000 -0.00001 0.00000 -0.00001 2.79750 R24 2.77884 0.00000 0.00001 0.00000 0.00002 2.77886 R25 2.99255 -0.00000 0.00001 0.00000 0.00001 2.99257 R26 2.54414 0.00000 0.00001 0.00000 0.00001 2.54414 R27 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R28 2.73957 -0.00001 -0.00002 -0.00000 -0.00002 2.73954 R29 2.55019 0.00000 0.00001 -0.00000 0.00001 2.55019 R30 2.05677 0.00000 0.00000 0.00000 0.00000 2.05678 R31 2.52315 -0.00000 0.00000 -0.00000 0.00000 2.52315 R32 2.79138 -0.00000 -0.00001 -0.00000 -0.00001 2.79137 R33 2.05064 0.00000 0.00000 0.00000 0.00000 2.05064 R34 2.58389 -0.00000 0.00000 -0.00000 0.00000 2.58389 R35 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R36 2.78902 -0.00000 -0.00000 -0.00000 -0.00000 2.78902 R37 2.64634 -0.00000 -0.00000 -0.00000 -0.00000 2.64634 R38 2.64533 0.00000 0.00000 -0.00000 0.00000 2.64533 R39 2.61822 -0.00000 -0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R41 2.64485 0.00000 0.00000 -0.00000 0.00000 2.64485 R42 2.04841 0.00000 0.00000 0.00000 0.00000 2.04842 R43 2.64369 -0.00000 -0.00000 -0.00000 -0.00000 2.64369 R44 2.71269 0.00000 0.00000 0.00000 0.00000 2.71270 R45 2.61928 -0.00000 -0.00000 0.00000 -0.00000 2.61928 R46 2.04861 0.00000 0.00000 0.00000 0.00000 2.04862 R47 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.55369 0.00000 0.00001 -0.00000 0.00001 1.55370 A2 1.86579 0.00000 0.00001 -0.00000 0.00001 1.86579 A3 1.79390 0.00001 0.00002 0.00000 0.00002 1.79392 A4 1.79322 0.00001 0.00001 0.00000 0.00001 1.79324 A5 1.90961 -0.00000 -0.00000 -0.00000 -0.00000 1.90961 A6 2.09549 0.00001 0.00001 0.00000 0.00001 2.09550 A7 2.27784 -0.00000 -0.00000 -0.00000 -0.00000 2.27783 A8 1.94998 0.00000 0.00000 0.00000 0.00000 1.94999 A9 2.00110 -0.00001 -0.00002 -0.00000 -0.00002 2.00108 A10 2.15831 0.00000 0.00001 -0.00000 0.00001 2.15832 A11 2.12378 0.00001 0.00001 0.00000 0.00001 2.12379 A12 1.92691 -0.00000 -0.00001 -0.00000 -0.00001 1.92690 A13 2.21214 0.00000 -0.00001 -0.00000 -0.00001 2.21214 A14 2.14413 0.00000 0.00002 0.00000 0.00002 2.14415 A15 1.92602 -0.00000 -0.00002 -0.00000 -0.00002 1.92601 A16 1.88853 0.00000 0.00000 -0.00000 0.00000 1.88853 A17 1.90492 0.00000 0.00000 -0.00000 0.00000 1.90492 A18 1.96016 -0.00000 -0.00000 -0.00000 -0.00000 1.96016 A19 1.87678 0.00000 0.00001 0.00000 0.00001 1.87680 A20 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A21 1.97488 0.00000 -0.00001 -0.00000 -0.00001 1.97487 A22 2.00863 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2.08757 -0.00000 -0.00000 -0.00000 -0.00000 2.08757 A60 2.07671 0.00000 0.00000 0.00000 0.00000 2.07671 A61 2.10776 -0.00000 -0.00000 0.00000 -0.00000 2.10775 A62 2.10186 -0.00000 -0.00000 -0.00000 -0.00000 2.10186 A63 2.07350 0.00000 0.00001 0.00000 0.00001 2.07350 A64 2.08903 0.00000 0.00000 0.00000 0.00000 2.08904 A65 2.09974 -0.00000 0.00000 0.00000 0.00000 2.09974 A66 2.09439 -0.00000 -0.00000 -0.00000 -0.00000 2.09439 A67 2.09604 -0.00000 -0.00000 -0.00000 -0.00000 2.09603 A68 2.09271 0.00000 0.00000 0.00000 0.00000 2.09272 A69 2.09443 -0.00000 -0.00000 0.00000 -0.00000 2.09443 A70 2.08931 0.00000 0.00000 0.00000 0.00000 2.08932 A71 2.09417 -0.00000 -0.00000 -0.00000 -0.00000 2.09417 A72 2.09970 -0.00000 -0.00000 -0.00000 -0.00000 2.09970 A73 2.10749 -0.00000 -0.00000 -0.00000 -0.00000 2.10749 A74 2.07889 0.00000 0.00000 -0.00000 0.00000 2.07889 A75 2.09680 0.00000 0.00000 0.00000 0.00000 2.09681 A76 3.14125 -0.00000 -0.00001 -0.00000 -0.00001 3.14124 A77 3.14161 0.00000 0.00001 0.00000 0.00001 3.14162 D1 0.00774 -0.00000 -0.00000 -0.00000 -0.00000 0.00774 D2 3.13440 0.00000 0.00004 0.00000 0.00004 3.13444 D3 -0.00872 -0.00000 -0.00001 -0.00000 -0.00001 -0.00873 D4 3.12197 0.00000 -0.00000 0.00000 -0.00000 3.12197 D5 -0.84942 -0.00000 0.00003 -0.00000 0.00002 -0.84940 D6 1.68803 0.00000 0.00002 -0.00000 0.00002 1.68805 D7 2.91109 -0.00000 0.00001 -0.00000 0.00001 2.91111 D8 -0.00816 0.00000 0.00000 0.00000 0.00000 -0.00816 D9 3.13410 0.00000 0.00001 0.00000 0.00002 3.13412 D10 0.00733 -0.00000 -0.00000 -0.00000 -0.00001 0.00732 D11 -3.13054 0.00000 0.00002 0.00000 0.00002 -3.13052 D12 -0.00058 -0.00000 -0.00000 -0.00000 -0.00000 -0.00058 D13 3.11968 0.00000 0.00002 0.00000 0.00002 3.11970 D14 0.00553 -0.00000 0.00000 -0.00000 0.00000 0.00553 D15 -3.13672 -0.00000 -0.00001 -0.00000 -0.00001 -3.13673 D16 -0.00451 0.00000 0.00000 0.00000 0.00001 -0.00450 D17 3.13353 -0.00000 -0.00002 -0.00000 -0.00002 3.13351 D18 -3.12182 -0.00000 -0.00002 -0.00000 -0.00002 -3.12184 D19 0.01622 -0.00000 -0.00004 -0.00001 -0.00005 0.01617 D20 -0.84240 -0.00000 -0.00015 -0.00000 -0.00015 -0.84256 D21 -2.99343 -0.00000 -0.00014 -0.00000 -0.00014 -2.99357 D22 1.21642 -0.00000 -0.00015 -0.00000 -0.00015 1.21627 D23 2.27273 -0.00000 -0.00013 0.00000 -0.00012 2.27260 D24 0.12170 0.00000 -0.00012 0.00000 -0.00011 0.12159 D25 -1.95164 0.00000 -0.00012 0.00001 -0.00012 -1.95176 D26 -0.00444 0.00000 0.00001 0.00000 0.00001 -0.00443 D27 -3.13205 -0.00000 -0.00002 0.00000 -0.00002 -3.13207 D28 -0.00258 -0.00000 -0.00002 -0.00000 -0.00002 -0.00259 D29 -3.13470 -0.00000 -0.00001 -0.00000 -0.00001 -3.13471 D30 1.17084 0.00000 0.00004 0.00000 0.00004 1.17088 D31 -1.32510 0.00000 0.00007 0.00000 0.00007 -1.32502 D32 -2.63037 0.00000 0.00003 -0.00000 0.00003 -2.63034 D33 -3.00359 -0.00000 0.00003 0.00000 0.00003 -3.00355 D34 0.78366 0.00000 0.00006 0.00000 0.00006 0.78373 D35 -0.52161 -0.00000 0.00002 -0.00000 0.00002 -0.52159 D36 -0.90519 0.00000 0.00004 0.00000 0.00004 -0.90515 D37 2.88206 0.00000 0.00007 0.00000 0.00007 2.88213 D38 1.57679 -0.00000 0.00003 -0.00000 0.00003 1.57682 D39 -0.03492 0.00000 -0.00004 -0.00000 -0.00004 -0.03496 D40 -2.58462 -0.00000 -0.00007 -0.00000 -0.00008 -2.58470 D41 2.44950 0.00000 -0.00007 0.00000 -0.00006 2.44943 D42 -0.10021 0.00000 -0.00010 -0.00000 -0.00010 -0.10031 D43 0.07797 0.00000 0.00003 -0.00000 0.00003 0.07800 D44 2.67101 0.00000 0.00005 0.00000 0.00005 2.67106 D45 -2.39299 0.00000 0.00004 0.00000 0.00004 -2.39295 D46 0.20005 0.00000 0.00005 0.00000 0.00005 0.20010 D47 -2.89967 0.00000 -0.00001 -0.00000 -0.00001 -2.89968 D48 0.25882 0.00000 0.00001 -0.00000 0.00001 0.25884 D49 -0.27819 -0.00000 0.00001 -0.00000 0.00001 -0.27817 D50 2.88031 0.00000 0.00003 -0.00000 0.00003 2.88034 D51 2.27675 -0.00000 -0.00002 -0.00000 -0.00002 2.27673 D52 -0.84794 -0.00000 0.00000 -0.00000 -0.00000 -0.84794 D53 0.06505 0.00000 -0.00003 0.00001 -0.00003 0.06502 D54 3.09160 0.00000 0.00000 0.00000 0.00001 3.09160 D55 -2.50833 -0.00000 -0.00006 0.00000 -0.00006 -2.50838 D56 0.51822 -0.00000 -0.00003 -0.00000 -0.00003 0.51820 D57 1.22665 -0.00000 -0.00006 0.00001 -0.00006 1.22660 D58 -2.02998 -0.00000 -0.00003 0.00000 -0.00003 -2.03001 D59 -0.22246 -0.00000 -0.00003 0.00000 -0.00002 -0.22249 D60 -2.56452 -0.00000 -0.00002 0.00000 -0.00002 -2.56454 D61 2.28304 -0.00000 -0.00003 -0.00000 -0.00003 2.28300 D62 -0.05902 -0.00000 -0.00003 -0.00000 -0.00003 -0.05905 D63 3.13258 -0.00000 -0.00001 0.00000 -0.00001 3.13257 D64 -0.20336 -0.00000 -0.00001 0.00000 -0.00001 -0.20337 D65 -0.02611 -0.00000 -0.00003 -0.00000 -0.00004 -0.02615 D66 2.92113 -0.00000 -0.00003 -0.00000 -0.00003 2.92110 D67 -2.83583 0.00000 0.00002 0.00000 0.00002 -2.83580 D68 0.48864 0.00000 0.00001 0.00000 0.00001 0.48865 D69 0.49637 0.00000 0.00002 0.00000 0.00002 0.49639 D70 -2.46236 0.00000 0.00000 0.00000 0.00001 -2.46235 D71 -0.26146 -0.00000 -0.00003 -0.00000 -0.00003 -0.26150 D72 2.68492 0.00000 -0.00001 -0.00000 -0.00002 2.68490 D73 2.76695 0.00000 0.00007 -0.00000 0.00007 2.76702 D74 -0.25589 0.00000 0.00004 0.00000 0.00004 -0.25585 D75 -0.07115 -0.00000 -0.00013 0.00000 -0.00013 -0.07127 D76 3.05471 0.00000 -0.00009 0.00000 -0.00009 3.05462 D77 1.26051 -0.00000 -0.00012 0.00000 -0.00012 1.26039 D78 -1.89682 0.00000 -0.00008 0.00000 -0.00008 -1.89690 D79 -2.68640 -0.00000 -0.00013 0.00000 -0.00013 -2.68653 D80 0.43946 0.00000 -0.00009 0.00000 -0.00009 0.43937 D81 0.00835 0.00000 0.00002 0.00000 0.00002 0.00837 D82 3.13964 0.00000 0.00001 0.00000 0.00001 3.13965 D83 -3.12119 0.00000 0.00001 0.00000 0.00001 -3.12118 D84 0.01010 -0.00000 -0.00000 0.00000 0.00000 0.01010 D85 -2.95297 0.00000 0.00012 0.00000 0.00012 -2.95285 D86 0.18914 0.00000 0.00012 0.00000 0.00012 0.18927 D87 0.19935 0.00000 0.00012 0.00000 0.00013 0.19948 D88 -2.94172 0.00000 0.00013 0.00000 0.00013 -2.94159 D89 -3.13220 -0.00000 0.00000 -0.00000 0.00000 -3.13219 D90 0.02198 0.00000 0.00001 0.00000 0.00001 0.02199 D91 0.00888 -0.00000 -0.00000 0.00000 -0.00000 0.00888 D92 -3.12013 -0.00000 0.00001 0.00000 0.00001 -3.12012 D93 3.13416 -0.00000 -0.00000 0.00000 -0.00000 3.13415 D94 -0.00643 -0.00000 -0.00001 -0.00000 -0.00001 -0.00644 D95 -0.00693 0.00000 -0.00000 0.00000 -0.00000 -0.00693 D96 3.13567 0.00000 -0.00000 -0.00000 -0.00000 3.13567 D97 -0.00478 0.00000 0.00000 -0.00000 0.00000 -0.00478 D98 -3.14009 0.00000 0.00001 0.00000 0.00001 -3.14008 D99 3.12443 0.00000 -0.00001 -0.00000 -0.00001 3.12443 D100 -0.01088 0.00000 -0.00000 0.00000 -0.00000 -0.01088 D101 -0.00138 -0.00000 -0.00000 0.00000 -0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13396 -0.00000 -0.00001 -0.00000 -0.00001 3.13395 D104 -0.00421 -0.00000 -0.00000 0.00000 -0.00000 -0.00421 D105 0.00330 -0.00000 -0.00000 0.00000 -0.00000 0.00330 D106 -3.14001 -0.00000 -0.00000 0.00000 -0.00000 -3.14002 D107 3.14146 -0.00000 -0.00001 -0.00000 -0.00001 3.14146 D108 -0.00185 -0.00000 -0.00001 -0.00000 -0.00001 -0.00186 D109 0.00091 0.00000 0.00000 -0.00000 0.00000 0.00091 D110 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D111 -3.13895 0.00000 0.00000 -0.00000 0.00000 -3.13895 D112 0.00162 0.00000 0.00000 0.00000 0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000484 0.000006 NO RMS Displacement 0.000106 0.000004 NO Predicted change in Energy=-2.023279D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695275 5.257329 7.294686 2 9 0 -1.100816 8.022646 3.890984 3 9 0 3.912778 9.708385 3.997473 4 8 0 3.114904 5.640135 4.848036 5 1 0 3.295270 5.419608 3.912556 6 7 0 5.250506 7.453937 0.932558 7 7 0 4.383839 6.031068 2.448330 8 7 0 4.972034 7.081508 3.069425 9 7 0 2.056583 7.510318 8.469264 10 7 0 -0.504571 9.396261 15.391906 11 6 0 4.574704 6.304208 1.169928 12 6 0 5.477673 7.916552 2.150286 13 6 0 4.954536 7.172641 4.519316 14 6 0 3.552128 6.930101 5.046570 15 6 0 2.440545 8.033170 4.940781 16 6 0 1.079868 7.561369 4.598043 17 6 0 0.133634 8.438804 4.214271 18 6 0 0.374057 9.858605 4.381612 19 6 0 1.662488 10.257968 4.341390 20 6 0 2.679065 9.399448 4.452125 21 6 0 3.098840 7.552783 6.298596 22 6 0 2.318439 6.883487 7.359219 23 6 0 1.041569 5.476950 8.864618 24 6 0 1.332565 6.725919 9.338971 25 6 0 0.939176 7.282750 10.647947 26 6 0 0.403048 6.470690 11.655020 27 6 0 0.027896 7.009344 12.875154 28 6 0 0.191235 8.379798 13.107613 29 6 0 0.732463 9.200510 12.112297 30 6 0 1.102103 8.651016 10.894682 31 6 0 -0.193581 8.942236 14.371034 32 1 0 4.213573 5.649998 0.389920 33 1 0 5.989143 8.831495 2.408617 34 1 0 0.850602 6.506688 4.674692 35 1 0 -0.454843 10.488573 4.698912 36 1 0 3.738277 8.328413 6.707344 37 1 0 0.478281 4.686892 9.339036 38 1 0 0.285160 5.404502 11.496200 39 1 0 -0.385029 6.373625 13.649982 40 1 0 0.859569 10.261542 12.294743 41 1 0 1.521825 9.280142 10.119001 42 1 0 5.338636 8.148612 4.802728 43 1 0 5.601551 6.395970 4.935134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200989 0.000000 3 F 5.966643 5.290481 0.000000 4 O 2.854467 4.936052 4.232105 0.000000 5 H 3.745013 5.108997 4.333836 0.977900 0.000000 6 N 7.611927 7.029582 4.033083 4.814732 4.103880 7 N 5.595910 6.010747 4.018009 2.742556 1.924272 8 N 5.649567 6.200017 2.980567 2.947871 2.506854 9 N 2.566346 5.585006 5.317318 4.210809 5.164204 10 N 9.356017 11.597996 12.224708 11.763599 12.729023 11 C 6.848338 6.524470 4.474548 4.012542 3.153011 12 C 6.916853 6.805719 3.011920 4.247660 3.755425 13 C 4.689764 6.146918 2.790623 2.416791 2.488865 14 C 3.361561 4.917207 2.991577 1.376442 1.906188 15 C 3.715049 3.693701 2.421496 2.487966 2.935730 16 C 3.599890 2.338396 3.604960 2.809805 3.156745 17 C 4.695685 1.342226 3.992589 4.137895 4.382068 18 C 5.603870 2.405558 3.562679 5.052255 5.334622 19 C 5.807703 3.582650 2.341821 4.867297 5.124413 20 C 5.119096 4.061769 1.350629 3.805146 4.063247 21 C 2.869024 4.863587 3.256421 2.400542 3.206588 22 C 1.742667 5.001764 4.671542 2.913128 3.869965 23 C 1.714717 5.983930 7.059602 4.523083 5.441082 24 C 2.543111 6.106014 6.639593 4.952187 5.916472 25 C 3.989784 7.096870 7.678204 6.408662 7.374820 26 C 4.706868 8.059183 9.024350 7.374212 8.331595 27 C 6.082050 9.111316 10.059342 8.708557 9.671151 28 C 6.767723 9.313603 9.930241 9.180098 10.146272 29 C 6.299608 8.505190 8.730562 8.433373 9.386104 30 C 4.982864 7.368818 7.522593 7.048311 8.000129 31 C 8.198842 10.559364 11.183020 10.608366 11.574141 32 H 7.360150 6.791881 5.438328 4.591511 3.647646 33 H 7.421969 7.288290 2.757660 4.939311 4.599974 34 H 3.023035 2.592365 4.481787 2.430644 2.781906 35 H 6.223099 2.674102 4.491863 6.022680 6.354220 36 H 3.735021 5.607335 3.046009 3.327530 4.058108 37 H 2.446597 6.580431 8.095891 5.294292 6.157839 38 H 4.434276 8.161796 9.376243 7.229181 8.159206 39 H 6.779643 9.923187 11.079832 9.500620 10.453334 40 H 7.123281 8.915096 8.858485 9.049717 9.981885 41 H 4.918319 6.873699 6.585830 6.600804 7.521223 42 H 5.276690 6.504897 2.261502 3.352535 3.523523 43 H 4.703507 6.975532 3.834482 2.600439 2.705158 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354679 0.000000 9 N 8.185735 6.622382 6.151585 0.000000 10 N 15.683312 14.239284 13.681916 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815110 15.415073 12 C 1.322300 2.200081 1.340816 7.197109 14.605386 13 C 3.609925 2.432666 1.452858 4.910626 12.367682 14 C 4.481516 2.872430 2.438885 3.779966 11.382650 15 C 4.929223 3.741271 3.288779 3.587617 10.943388 16 C 5.553516 4.228392 4.209025 3.992860 11.062765 17 C 6.158083 5.194225 5.153934 4.760754 11.236705 18 C 6.438801 5.870772 5.529511 5.005422 11.054968 19 C 5.688287 5.371788 4.760345 4.974358 11.293918 20 C 4.773330 4.274041 3.541527 4.482600 11.393610 21 C 5.782197 4.334903 3.762778 2.408299 9.953455 22 C 7.086918 5.395305 5.048080 1.301417 8.877357 23 C 9.194630 7.255795 7.183831 2.306760 7.768978 24 C 9.303121 7.567960 7.258056 1.376907 6.866135 25 C 10.630412 8.981432 8.587109 2.459074 5.390406 26 C 11.808294 10.040074 9.744802 3.736849 4.831878 27 C 13.042198 11.342395 10.981896 4.876311 3.509263 28 C 13.216861 11.692509 11.194053 5.074426 2.595252 29 C 12.183998 10.806024 10.209685 4.228680 3.510613 30 C 10.857539 9.432644 8.869857 2.845150 4.833406 31 C 14.575519 13.098799 12.564722 6.476459 1.159755 32 H 2.150321 2.100299 3.131170 8.566749 16.166476 33 H 2.149884 3.228152 2.129233 7.344520 14.527665 34 H 5.853205 4.203173 4.460213 4.106147 11.182343 35 H 7.479669 6.953223 6.611680 5.421515 10.748755 36 H 6.033216 4.881981 4.038735 2.569385 9.724386 37 H 10.054826 8.033804 8.076881 3.349518 7.731843 38 H 11.850965 9.952673 9.787220 4.090812 5.633324 39 H 13.952032 12.179344 11.880547 5.838953 3.490690 40 H 12.500489 11.281367 10.589216 4.861725 3.493137 41 H 10.081112 8.808336 8.150733 2.477877 5.650070 42 H 3.933008 3.307388 2.068199 4.962135 12.158552 43 H 4.154894 2.792878 2.084976 5.128220 12.475197 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057802 3.615145 1.517752 0.000000 15 C 4.665113 4.126089 2.690408 1.569576 0.000000 16 C 5.054335 5.045628 3.894915 2.590703 1.480374 17 C 5.792031 5.752524 4.993728 3.828186 2.452385 18 C 6.371349 5.898922 5.311700 4.372464 2.813407 19 C 5.845631 4.983854 4.515361 3.891364 2.431947 20 C 4.893545 3.915310 3.184487 2.685755 1.470507 21 C 5.480908 4.795795 2.598837 1.469956 1.583599 22 C 6.613140 6.179075 3.885572 2.621546 2.680583 23 C 8.507389 8.409099 6.088377 4.795002 4.887525 24 C 8.799010 8.383122 6.045438 4.836616 4.720233 25 C 10.198405 9.654529 7.327713 6.190905 5.948865 26 C 11.285725 10.871169 8.492765 7.334805 7.188445 27 C 12.577083 12.064241 9.701468 8.585640 8.356039 28 C 12.885310 12.174730 9.894702 8.853115 8.478013 29 C 11.953528 11.108881 8.921408 7.939129 7.463972 30 C 10.589491 9.805586 7.594217 6.569976 6.133686 31 C 14.281629 13.511545 11.255707 10.248153 9.833346 32 H 1.080193 3.135937 4.463113 4.874481 5.434470 33 H 3.149947 1.079563 2.877022 4.063636 4.431898 34 H 5.117940 5.456202 4.160519 2.759677 2.220106 35 H 7.433639 6.950218 6.347365 5.370233 3.804048 36 H 5.954829 4.895090 2.757274 2.179013 2.211792 37 H 9.280663 9.332885 7.031750 5.736356 5.864529 38 H 11.217912 10.982655 8.579412 7.389063 7.384382 39 H 13.429650 12.999804 10.607471 9.477845 9.305275 40 H 12.378378 11.390166 9.314899 8.419287 7.845119 41 H 9.912727 9.000474 6.897937 5.947636 5.404901 42 H 4.145196 2.666202 1.086451 2.176198 2.903673 43 H 3.903795 3.175358 1.093047 2.120813 3.559833 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412946 1.449704 0.000000 19 C 2.770733 2.379687 1.349505 0.000000 20 C 2.440750 2.731049 2.351353 1.335196 0.000000 21 C 2.639735 3.731205 4.051677 3.634802 2.644965 22 C 3.101238 4.133168 4.636604 4.574351 3.861516 23 C 4.748678 5.587724 6.304111 6.610845 6.126784 24 C 4.820605 5.534795 5.942042 6.128624 5.730801 25 C 6.057951 6.586163 6.798629 7.010547 6.774647 26 C 7.172768 7.701351 8.023794 8.331797 8.101825 27 C 8.361935 8.778692 8.965399 9.276345 9.148154 28 C 8.594899 8.893724 8.852310 9.085085 9.063468 29 C 7.698798 7.957236 7.766919 7.897478 7.906141 30 C 6.390265 6.753581 6.663963 6.770669 6.674840 31 C 9.951876 10.174495 10.047413 10.284449 10.336629 32 H 5.584061 6.248920 6.956138 6.584492 5.737125 33 H 5.523385 6.140161 6.039607 4.948776 3.931299 34 H 1.082030 2.111658 3.398284 3.852577 3.429413 35 H 3.306666 2.186947 1.088400 2.159651 3.326932 36 H 3.479173 4.384182 4.366749 3.691859 2.712021 37 H 5.576875 6.360726 7.164742 7.577314 7.136773 38 H 7.271053 7.890275 8.394302 8.754682 8.444487 39 H 9.246310 9.672983 9.930960 10.292245 10.156025 40 H 8.159575 8.315250 7.938245 7.993780 8.096940 41 H 5.799180 6.123786 5.879594 5.861460 5.785060 42 H 4.303934 5.246192 5.267681 4.263364 2.959870 43 H 4.681602 5.881405 6.294674 5.548313 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540012 1.475885 0.000000 26 C 6.093398 4.721549 3.030110 2.508630 1.400381 27 C 7.278540 5.973941 4.411367 3.779826 2.421907 28 C 7.449889 6.309357 5.210816 4.270904 2.795154 29 C 6.489520 5.520477 4.950542 3.764978 2.421746 30 C 5.130018 4.135593 3.768225 2.485830 1.399849 31 C 8.828073 7.727499 6.622266 5.706386 4.230651 32 H 6.306795 7.326947 9.050528 9.462733 10.891036 33 H 5.012074 6.463533 8.798375 8.610864 9.787101 34 H 2.964111 3.082728 4.318833 4.694236 6.024110 35 H 4.879192 5.269248 6.686458 6.235587 6.900117 36 H 1.085153 2.128072 4.478494 3.909079 4.945375 37 H 4.932031 3.482942 1.080072 2.210753 2.943493 38 H 6.288640 4.841098 2.739092 2.738035 2.162194 39 H 8.220135 6.866031 5.073353 4.653928 3.404737 40 H 6.950216 6.156213 5.889924 4.632596 3.404626 41 H 4.479536 3.740982 4.033409 2.677372 2.146821 42 H 2.758500 4.154248 6.488569 6.216926 7.366923 43 H 3.075843 4.110071 6.089243 6.142222 7.427002 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412595 2.787701 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920407 13.238156 13.615092 12.733357 11.359462 33 H 11.057749 12.182163 12.177368 11.042204 9.794336 34 H 6.994754 8.256942 8.663571 7.911296 6.584047 35 H 8.078787 8.898821 8.693136 7.617551 6.647425 36 H 6.249351 7.317702 7.317622 6.245718 4.958557 37 H 2.924274 4.254499 5.284139 5.303615 4.303890 38 H 1.084380 2.131482 3.384946 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609841 9.729643 9.773449 8.703627 7.437239 43 H 8.496286 9.720379 9.999826 9.115105 7.800415 31 32 33 34 35 31 C 0.000000 32 H 15.024426 0.000000 33 H 13.466171 4.165298 0.000000 34 H 10.051928 5.513870 6.078193 0.000000 35 H 9.798437 7.985820 7.036783 4.190487 0.000000 36 H 8.635302 6.878201 4.878375 3.973541 5.126632 37 H 6.624225 9.745083 9.776401 5.020596 7.487387 38 H 4.583604 11.783130 11.263386 6.933074 8.520476 39 H 2.674758 14.053469 13.154446 9.060922 9.851869 40 H 2.675944 13.200019 11.229116 8.494951 7.712061 41 H 4.597454 10.727463 8.922344 6.146795 5.894480 42 H 11.080963 5.194392 2.573179 4.780665 6.249047 43 H 11.362360 4.810605 3.530623 4.759371 7.313352 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588355 2.281582 0.000000 39 H 8.308012 4.708994 2.455021 0.000000 40 H 6.575940 6.321259 4.955649 4.301348 0.000000 41 H 4.178260 4.774440 4.294951 4.954973 2.477011 42 H 2.494201 7.495642 8.824417 10.685730 8.980914 43 H 3.216652 6.968729 8.502624 10.572994 9.570418 41 42 43 41 H 0.000000 42 H 6.641624 0.000000 43 H 7.199659 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248750 0.0642519 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8918082816 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8576911828 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000157 0.000105 -0.000068 Rot= 1.000000 -0.000002 0.000000 0.000006 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2355 1845. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1955 1831. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 5 cycles NFock= 5 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 0.000001545 -0.000000270 0.000000114 2 9 -0.000000196 -0.000002281 -0.000000154 3 9 -0.000001399 0.000001038 0.000000008 4 8 0.000001280 0.000000533 0.000000099 5 1 0.000001538 0.000000580 0.000000071 6 7 0.000000345 0.000001719 0.000000059 7 7 0.000001138 0.000001343 0.000000276 8 7 0.000000397 0.000001763 0.000000044 9 7 -0.000000105 -0.000000004 -0.000000087 10 7 -0.000001495 -0.000001360 -0.000000110 11 6 0.000001088 0.000001382 0.000000004 12 6 -0.000000114 0.000001927 0.000000212 13 6 0.000000361 0.000001659 0.000000125 14 6 0.000000725 0.000001064 0.000000071 15 6 -0.000000254 -0.000000004 0.000000105 16 6 -0.000000049 -0.000000744 -0.000000140 17 6 -0.000000292 -0.000001423 0.000000034 18 6 -0.000001343 -0.000001276 -0.000000120 19 6 -0.000001899 -0.000000355 -0.000000105 20 6 -0.000000967 0.000000125 -0.000000241 21 6 -0.000000001 0.000000534 0.000000066 22 6 0.000000491 0.000000110 0.000000079 23 6 0.000001345 -0.000000706 0.000000078 24 6 0.000000517 -0.000000393 0.000000020 25 6 0.000000100 -0.000000599 -0.000000071 26 6 0.000000534 -0.000000987 0.000000045 27 6 0.000000180 -0.000001106 0.000000011 28 6 -0.000000750 -0.000001020 -0.000000048 29 6 -0.000001258 -0.000000734 -0.000000050 30 6 -0.000000788 -0.000000535 -0.000000078 31 6 -0.000001045 -0.000001339 -0.000000317 32 1 0.000001477 0.000001078 0.000000167 33 1 -0.000000674 0.000002298 0.000000065 34 1 0.000000779 -0.000000996 0.000000027 35 1 -0.000001801 -0.000001818 -0.000000268 36 1 -0.000000470 0.000001002 0.000000000 37 1 0.000001832 -0.000001029 0.000000062 38 1 0.000001274 -0.000001042 0.000000036 39 1 0.000000588 -0.000001385 -0.000000075 40 1 -0.000001927 -0.000000640 -0.000000174 41 1 -0.000001222 -0.000000290 -0.000000072 42 1 -0.000000325 0.000001959 0.000000064 43 1 0.000000838 0.000002224 0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002298 RMS 0.000000917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000037 Search for a local minimum. Step number 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 32 33 44 45 DE= -1.93D-09 DEPred=-2.02D-09 R= 9.54D-01 Trust test= 9.54D-01 RLast= 5.83D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00059 0.00205 0.00287 0.00643 0.01070 Eigenvalues --- 0.01181 0.01389 0.01487 0.01599 0.01808 Eigenvalues --- 0.01861 0.01876 0.01893 0.02007 0.02087 Eigenvalues --- 0.02088 0.02111 0.02151 0.02155 0.02186 Eigenvalues --- 0.02204 0.02211 0.02219 0.02239 0.02377 Eigenvalues --- 0.02391 0.02521 0.02544 0.02551 0.02647 Eigenvalues --- 0.02722 0.03481 0.04936 0.05357 0.05595 Eigenvalues --- 0.05791 0.05841 0.06506 0.06849 0.07139 Eigenvalues --- 0.07346 0.08166 0.09207 0.10227 0.11953 Eigenvalues --- 0.13257 0.13979 0.15694 0.15841 0.15900 Eigenvalues --- 0.15981 0.15992 0.16002 0.16008 0.16109 Eigenvalues --- 0.16468 0.17578 0.19066 0.19933 0.20683 Eigenvalues --- 0.21950 0.22143 0.22836 0.23044 0.23735 Eigenvalues --- 0.23951 0.24166 0.24565 0.24641 0.24888 Eigenvalues --- 0.25016 0.25085 0.25953 0.26279 0.27597 Eigenvalues --- 0.29221 0.29807 0.30168 0.30875 0.32276 Eigenvalues --- 0.33157 0.34017 0.34337 0.34829 0.34918 Eigenvalues --- 0.35016 0.35182 0.35276 0.35350 0.35403 Eigenvalues --- 0.35417 0.35439 0.35599 0.35754 0.35920 Eigenvalues --- 0.35997 0.36088 0.36966 0.40403 0.41969 Eigenvalues --- 0.42466 0.42557 0.43975 0.45794 0.46193 Eigenvalues --- 0.46590 0.47739 0.48031 0.49075 0.50021 Eigenvalues --- 0.50311 0.50748 0.51783 0.52168 0.53482 Eigenvalues --- 0.54122 0.56115 0.56651 0.57878 0.60355 Eigenvalues --- 0.64204 0.68580 1.28274 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.77594207D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.88980 0.06899 0.04121 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000830 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 0.00000 -0.00000 -0.00000 3.29316 R2 3.24034 0.00000 -0.00000 0.00000 0.00000 3.24034 R3 2.53644 0.00000 -0.00000 0.00000 0.00000 2.53644 R4 2.55232 -0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 0.00000 -0.00000 0.00000 0.00000 1.84796 R6 2.60110 0.00000 -0.00000 0.00000 0.00000 2.60110 R7 2.55982 -0.00000 0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 0.00000 -0.00000 0.00000 0.00000 2.49879 R9 2.55997 -0.00000 -0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 0.00000 -0.00000 0.00000 0.00000 2.49655 R11 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 -0.00000 0.00000 -0.00000 0.00000 2.74550 R13 2.45932 -0.00000 -0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 0.00000 0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 0.00000 0.00000 -0.00000 0.00000 2.19162 R16 2.04127 -0.00000 -0.00000 0.00000 -0.00000 2.04127 R17 2.04008 -0.00000 -0.00000 0.00000 0.00000 2.04008 R18 2.86814 -0.00000 0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 -0.00000 0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 -0.00000 -0.00000 0.00000 0.00000 2.06556 R21 2.96607 -0.00000 0.00000 -0.00000 -0.00000 2.96607 R22 2.77781 -0.00000 -0.00000 0.00000 0.00000 2.77781 R23 2.79750 0.00000 0.00000 -0.00000 0.00000 2.79750 R24 2.77886 0.00000 -0.00000 0.00000 0.00000 2.77886 R25 2.99257 0.00000 -0.00000 0.00000 -0.00000 2.99257 R26 2.54414 -0.00000 -0.00000 0.00000 -0.00000 2.54414 R27 2.04474 0.00000 -0.00000 0.00000 0.00000 2.04474 R28 2.73954 -0.00000 0.00000 -0.00000 0.00000 2.73954 R29 2.55019 -0.00000 -0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 -0.00000 -0.00000 0.00000 -0.00000 2.05678 R31 2.52315 0.00000 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1.86579 A3 1.79392 -0.00000 -0.00000 0.00000 -0.00000 1.79392 A4 1.79324 0.00000 -0.00000 0.00000 -0.00000 1.79324 A5 1.90961 0.00000 0.00000 -0.00000 0.00000 1.90961 A6 2.09550 -0.00000 -0.00000 0.00000 0.00000 2.09550 A7 2.27783 -0.00000 0.00000 -0.00000 -0.00000 2.27783 A8 1.94999 0.00000 -0.00000 0.00000 0.00000 1.94999 A9 2.00108 -0.00000 0.00000 -0.00000 0.00000 2.00108 A10 2.15832 0.00000 -0.00000 0.00000 0.00000 2.15832 A11 2.12379 -0.00000 -0.00000 0.00000 -0.00000 2.12379 A12 1.92690 0.00000 0.00000 -0.00000 0.00000 1.92690 A13 2.21214 -0.00000 0.00000 -0.00000 -0.00000 2.21214 A14 2.14415 -0.00000 -0.00000 0.00000 0.00000 2.14415 A15 1.92601 0.00000 0.00000 -0.00000 0.00000 1.92601 A16 1.88853 -0.00000 -0.00000 -0.00000 -0.00000 1.88853 A17 1.90492 -0.00000 -0.00000 0.00000 0.00000 1.90492 A18 1.96016 0.00000 0.00000 -0.00000 -0.00000 1.96016 A19 1.87680 -0.00000 -0.00000 0.00000 -0.00000 1.87680 A20 1.90688 0.00000 -0.00000 -0.00000 -0.00000 1.90688 A21 1.97487 -0.00000 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3.14124 A77 3.14162 -0.00000 -0.00000 0.00000 -0.00000 3.14162 D1 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D2 3.13444 -0.00000 -0.00000 0.00000 -0.00000 3.13443 D3 -0.00873 -0.00000 0.00000 -0.00000 0.00000 -0.00873 D4 3.12197 0.00000 0.00000 0.00000 0.00000 3.12197 D5 -0.84940 -0.00000 -0.00000 -0.00001 -0.00001 -0.84941 D6 1.68805 0.00000 -0.00000 -0.00001 -0.00001 1.68804 D7 2.91111 0.00000 -0.00000 -0.00001 -0.00001 2.91110 D8 -0.00816 -0.00000 -0.00000 0.00000 0.00000 -0.00816 D9 3.13412 -0.00000 -0.00000 0.00000 -0.00000 3.13411 D10 0.00732 0.00000 0.00000 -0.00000 -0.00000 0.00732 D11 -3.13052 -0.00000 -0.00000 0.00000 -0.00000 -3.13052 D12 -0.00058 0.00000 0.00000 -0.00000 -0.00000 -0.00058 D13 3.11970 0.00000 -0.00000 0.00001 0.00000 3.11971 D14 0.00553 -0.00000 -0.00000 0.00000 0.00000 0.00553 D15 -3.13673 -0.00000 0.00000 -0.00000 0.00000 -3.13673 D16 -0.00450 -0.00000 -0.00000 0.00000 0.00000 -0.00450 D17 3.13351 0.00000 0.00000 -0.00000 0.00000 3.13351 D18 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0.00000 0.00000 3.09160 D55 -2.50838 -0.00000 0.00000 -0.00000 0.00000 -2.50838 D56 0.51820 0.00000 0.00000 0.00000 0.00000 0.51820 D57 1.22660 -0.00000 0.00000 -0.00000 0.00000 1.22660 D58 -2.03001 0.00000 0.00000 0.00000 0.00000 -2.03001 D59 -0.22249 0.00000 0.00000 0.00000 0.00000 -0.22249 D60 -2.56454 0.00000 0.00000 0.00000 0.00000 -2.56454 D61 2.28300 0.00000 0.00000 -0.00000 0.00000 2.28300 D62 -0.05905 -0.00000 0.00000 -0.00000 0.00000 -0.05905 D63 3.13257 -0.00000 0.00000 -0.00000 0.00000 3.13257 D64 -0.20337 0.00000 0.00000 0.00000 0.00000 -0.20337 D65 -0.02615 -0.00000 0.00000 -0.00000 -0.00000 -0.02615 D66 2.92110 0.00000 0.00000 -0.00000 -0.00000 2.92110 D67 -2.83580 0.00000 -0.00000 0.00000 0.00000 -2.83580 D68 0.48865 -0.00000 -0.00000 0.00000 -0.00000 0.48865 D69 0.49639 0.00000 -0.00000 0.00000 -0.00000 0.49638 D70 -2.46235 -0.00000 -0.00000 -0.00000 -0.00000 -2.46235 D71 -0.26150 0.00000 0.00000 -0.00000 0.00000 -0.26150 D72 2.68490 0.00000 0.00000 0.00000 0.00000 2.68491 D73 2.76702 0.00000 -0.00000 0.00000 -0.00000 2.76702 D74 -0.25585 -0.00000 -0.00000 0.00000 -0.00000 -0.25585 D75 -0.07127 0.00000 0.00001 0.00000 0.00001 -0.07127 D76 3.05462 -0.00000 0.00001 0.00000 0.00001 3.05463 D77 1.26039 0.00000 0.00001 0.00000 0.00001 1.26040 D78 -1.89690 0.00000 0.00000 0.00000 0.00001 -1.89689 D79 -2.68653 0.00000 0.00001 -0.00000 0.00001 -2.68652 D80 0.43937 0.00000 0.00001 0.00000 0.00001 0.43937 D81 0.00837 0.00000 -0.00000 0.00000 -0.00000 0.00837 D82 3.13965 0.00000 -0.00000 0.00000 0.00000 3.13965 D83 -3.12118 -0.00000 -0.00000 0.00000 -0.00000 -3.12118 D84 0.01010 0.00000 -0.00000 0.00000 -0.00000 0.01010 D85 -2.95285 -0.00000 -0.00001 -0.00000 -0.00001 -2.95286 D86 0.18927 -0.00000 -0.00001 -0.00000 -0.00001 0.18926 D87 0.19948 -0.00000 -0.00001 -0.00000 -0.00001 0.19947 D88 -2.94159 -0.00000 -0.00001 -0.00000 -0.00001 -2.94160 D89 -3.13219 -0.00000 -0.00000 -0.00000 -0.00000 -3.13219 D90 0.02199 -0.00000 -0.00000 -0.00000 -0.00000 0.02199 D91 0.00888 -0.00000 0.00000 -0.00000 -0.00000 0.00888 D92 -3.12012 -0.00000 -0.00000 -0.00000 -0.00000 -3.12012 D93 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D94 -0.00644 0.00000 0.00000 -0.00000 0.00000 -0.00644 D95 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D96 3.13567 -0.00000 0.00000 -0.00000 -0.00000 3.13567 D97 -0.00478 -0.00000 -0.00000 0.00000 0.00000 -0.00478 D98 -3.14008 -0.00000 -0.00000 0.00000 -0.00000 -3.14009 D99 3.12443 -0.00000 0.00000 0.00000 0.00000 3.12443 D100 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.13954 0.00000 -0.00000 0.00000 -0.00000 -3.13954 D103 3.13395 0.00000 0.00000 -0.00000 0.00000 3.13395 D104 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D105 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D106 -3.14002 0.00000 0.00000 -0.00000 0.00000 -3.14002 D107 3.14146 -0.00000 0.00000 -0.00000 0.00000 3.14146 D108 -0.00186 -0.00000 0.00000 -0.00000 0.00000 -0.00186 D109 0.00091 -0.00000 -0.00000 0.00000 0.00000 0.00091 D110 3.14149 0.00000 -0.00000 0.00000 0.00000 3.14149 D111 -3.13895 -0.00000 -0.00000 0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 -0.00000 0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.807321D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695289 5.257323 7.294692 2 9 0 -1.100821 8.022646 3.890999 3 9 0 3.912774 9.708380 3.997464 4 8 0 3.114904 5.640134 4.848034 5 1 0 3.295263 5.419610 3.912551 6 7 0 5.250518 7.453938 0.932556 7 7 0 4.383826 6.031079 2.448324 8 7 0 4.972031 7.081510 3.069422 9 7 0 2.056582 7.510317 8.469263 10 7 0 -0.504581 9.396267 15.391899 11 6 0 4.574700 6.304217 1.169923 12 6 0 5.477686 7.916549 2.150286 13 6 0 4.954535 7.172641 4.519313 14 6 0 3.552128 6.930100 5.046569 15 6 0 2.440544 8.033168 4.940782 16 6 0 1.079866 7.561367 4.598049 17 6 0 0.133631 8.438803 4.214282 18 6 0 0.374055 9.858604 4.381620 19 6 0 1.662486 10.257966 4.341393 20 6 0 2.679063 9.399446 4.452123 21 6 0 3.098842 7.552781 6.298596 22 6 0 2.318443 6.883484 7.359220 23 6 0 1.041581 5.476944 8.864624 24 6 0 1.332569 6.725916 9.338972 25 6 0 0.939177 7.282749 10.647947 26 6 0 0.403044 6.470692 11.655019 27 6 0 0.027889 7.009347 12.875151 28 6 0 0.191230 8.379801 13.107609 29 6 0 0.732463 9.200511 12.112295 30 6 0 1.102106 8.651016 10.894681 31 6 0 -0.193588 8.942240 14.371028 32 1 0 4.213563 5.650013 0.389913 33 1 0 5.989167 8.831484 2.408620 34 1 0 0.850599 6.506687 4.674700 35 1 0 -0.454843 10.488573 4.698922 36 1 0 3.738280 8.328410 6.707343 37 1 0 0.478299 4.686884 9.339043 38 1 0 0.285153 5.404504 11.496199 39 1 0 -0.385040 6.373630 13.649977 40 1 0 0.859571 10.261543 12.294740 41 1 0 1.521832 9.280140 10.119001 42 1 0 5.338635 8.148612 4.802726 43 1 0 5.601550 6.395969 4.935130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200997 0.000000 3 F 5.966646 5.290479 0.000000 4 O 2.854468 4.936053 4.232102 0.000000 5 H 3.745014 5.108993 4.333829 0.977900 0.000000 6 N 7.611934 7.029603 4.033079 4.814737 4.103886 7 N 5.595910 6.010740 4.017993 2.742555 1.924273 8 N 5.649567 6.200021 2.980560 2.947872 2.506857 9 N 2.566346 5.584996 5.317322 4.210810 5.164204 10 N 9.356017 11.597975 12.224712 11.763600 12.729023 11 C 6.848342 6.524476 4.474535 4.012545 3.153015 12 C 6.916858 6.805740 3.011922 4.247664 3.755430 13 C 4.689761 6.146920 2.790622 2.416791 2.488867 14 C 3.361561 4.917208 2.991576 1.376442 1.906188 15 C 3.715052 3.693701 2.421496 2.487966 2.935726 16 C 3.599896 2.338395 3.604960 2.809806 3.156741 17 C 4.695692 1.342226 3.992588 4.137895 4.382063 18 C 5.603877 2.405558 3.562678 5.052255 5.334618 19 C 5.807709 3.582649 2.341821 4.867296 5.124407 20 C 5.119101 4.061769 1.350629 3.805144 4.063241 21 C 2.869024 4.863585 3.256425 2.400542 3.206588 22 C 1.742666 5.001761 4.671545 2.913129 3.869965 23 C 1.714717 5.983931 7.059606 4.523084 5.441083 24 C 2.543111 6.106005 6.639598 4.952188 5.916472 25 C 3.989784 7.096857 7.678209 6.408663 7.374821 26 C 4.706868 8.059167 9.024354 7.374215 8.331596 27 C 6.082051 9.111298 10.059346 8.708560 9.671152 28 C 6.767723 9.313585 9.930245 9.180100 10.146272 29 C 6.299608 8.505174 8.730566 8.433373 9.386103 30 C 4.982865 7.368805 7.522598 7.048312 8.000128 31 C 8.198842 10.559343 11.183024 10.608367 11.574141 32 H 7.360155 6.791882 5.438312 4.591513 3.647649 33 H 7.421975 7.288319 2.757676 4.939316 4.599979 34 H 3.023040 2.592365 4.481786 2.430646 2.781904 35 H 6.223108 2.674102 4.491862 6.022682 6.354216 36 H 3.735020 5.607333 3.046015 3.327530 4.058108 37 H 2.446597 6.580434 8.095895 5.294292 6.157839 38 H 4.434276 8.161780 9.376247 7.229184 8.159209 39 H 6.779643 9.923167 11.079837 9.500622 10.453336 40 H 7.123281 8.915080 8.858489 9.049717 9.981883 41 H 4.918320 6.873689 6.585834 6.600804 7.521220 42 H 5.276686 6.504899 2.261505 3.352535 3.523525 43 H 4.703502 6.975534 3.834482 2.600439 2.705163 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185740 6.622379 6.151585 0.000000 10 N 15.683315 14.239281 13.681916 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815111 15.415073 12 C 1.322301 2.200080 1.340816 7.197114 14.605389 13 C 3.609925 2.432667 1.452858 4.910627 12.367683 14 C 4.481521 2.872427 2.438885 3.779966 11.382650 15 C 4.929232 3.741263 3.288780 3.587614 10.943383 16 C 5.553532 4.228386 4.209028 3.992853 11.062754 17 C 6.158101 5.194217 5.153937 4.760745 11.236689 18 C 6.438816 5.870762 5.529512 5.005415 11.054953 19 C 5.688296 5.371775 4.760344 4.974354 11.293909 20 C 4.773335 4.274028 3.541524 4.482600 11.393607 21 C 5.782202 4.334899 3.762778 2.408299 9.953454 22 C 7.086923 5.395303 5.048080 1.301417 8.877357 23 C 9.194636 7.255795 7.183831 2.306760 7.768979 24 C 9.303126 7.567958 7.258057 1.376907 6.866135 25 C 10.630418 8.981431 8.587110 2.459074 5.390406 26 C 11.808301 10.040075 9.744804 3.736850 4.831878 27 C 13.042204 11.342395 10.981898 4.876312 3.509263 28 C 13.216865 11.692507 11.194054 5.074426 2.595252 29 C 12.184001 10.806020 10.209684 4.228679 3.510613 30 C 10.857543 9.432640 8.869856 2.845149 4.833406 31 C 14.575523 13.098796 12.564723 6.476458 1.159756 32 H 2.150321 2.100299 3.131170 8.566749 16.166474 33 H 2.149884 3.228152 2.129233 7.344528 14.527672 34 H 5.853222 4.203171 4.460218 4.106139 11.182331 35 H 7.479684 6.953213 6.611681 5.421507 10.748737 36 H 6.033218 4.881977 4.038734 2.569387 9.724387 37 H 10.054833 8.033804 8.076881 3.349518 7.731844 38 H 11.850973 9.952676 9.787224 4.090813 5.633323 39 H 13.952038 12.179345 11.880550 5.838953 3.490690 40 H 12.500491 11.281361 10.589214 4.861724 3.493137 41 H 10.081115 8.808330 8.150731 2.477876 5.650070 42 H 3.933007 3.307387 2.068199 4.962135 12.158553 43 H 4.154891 2.792884 2.084976 5.128222 12.475201 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480927 2.537593 0.000000 14 C 4.057803 3.615150 1.517752 0.000000 15 C 4.665112 4.126100 2.690408 1.569576 0.000000 16 C 5.054339 5.045644 3.894916 2.590704 1.480374 17 C 5.792035 5.752543 4.993729 3.828186 2.452385 18 C 6.371349 5.898939 5.311700 4.372464 2.813407 19 C 5.845626 4.983867 4.515360 3.891363 2.431947 20 C 4.893538 3.915320 3.184485 2.685754 1.470508 21 C 5.480908 4.795801 2.598837 1.469956 1.583599 22 C 6.613142 6.179080 3.885571 2.621547 2.680583 23 C 8.507393 8.409104 6.088376 4.795002 4.887526 24 C 8.799012 8.383127 6.045438 4.836616 4.720232 25 C 10.198407 9.654533 7.327713 6.190906 5.948862 26 C 11.285728 10.871175 8.492767 7.334807 7.188443 27 C 12.577085 12.064246 9.701471 8.585641 8.356035 28 C 12.885310 12.174735 9.894703 8.853115 8.478009 29 C 11.953527 11.108885 8.921408 7.939128 7.463968 30 C 10.589490 9.805590 7.594216 6.569975 6.133682 31 C 14.281629 13.511549 11.255708 10.248153 9.833342 32 H 1.080193 3.135937 4.463113 4.874481 5.434467 33 H 3.149947 1.079563 2.877021 4.063643 4.431915 34 H 5.117948 5.456218 4.160521 2.759678 2.220106 35 H 7.433638 6.950235 6.347365 5.370234 3.804048 36 H 5.954828 4.895093 2.757273 2.179013 2.211792 37 H 9.280668 9.332890 7.031748 5.736356 5.864531 38 H 11.217918 10.982662 8.579416 7.389066 7.384381 39 H 13.429654 12.999810 10.607474 9.477847 9.305271 40 H 12.378375 11.390169 9.314898 8.419285 7.845115 41 H 9.912725 9.000477 6.897935 5.947634 5.404898 42 H 4.145196 2.666201 1.086451 2.176198 2.903673 43 H 3.903797 3.175352 1.093047 2.120813 3.559833 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412946 1.449704 0.000000 19 C 2.770733 2.379686 1.349505 0.000000 20 C 2.440750 2.731049 2.351353 1.335196 0.000000 21 C 2.639734 3.731203 4.051676 3.634802 2.644966 22 C 3.101236 4.133166 4.636603 4.574351 3.861518 23 C 4.748678 5.587724 6.304114 6.610848 6.126788 24 C 4.820600 5.534789 5.942038 6.128623 5.730802 25 C 6.057944 6.586153 6.798621 7.010543 6.774647 26 C 7.172759 7.701338 8.023784 8.331792 8.101825 27 C 8.361926 8.778678 8.965387 9.276339 9.148152 28 C 8.594889 8.893710 8.852297 9.085078 9.063467 29 C 7.698790 7.957224 7.766909 7.897472 7.906140 30 C 6.390258 6.753570 6.663954 6.770664 6.674840 31 C 9.951865 10.174479 10.047399 10.284441 10.336626 32 H 5.584061 6.248919 6.956133 6.584483 5.737115 33 H 5.523407 6.140188 6.039634 4.948800 3.931319 34 H 1.082030 2.111658 3.398285 3.852577 3.429413 35 H 3.306666 2.186947 1.088400 2.159651 3.326933 36 H 3.479173 4.384181 4.366748 3.691859 2.712024 37 H 5.576877 6.360729 7.164747 7.577319 7.136777 38 H 7.271045 7.890263 8.394293 8.754678 8.444488 39 H 9.246301 9.672968 9.930947 10.292238 10.156023 40 H 8.159567 8.315238 7.938234 7.993774 8.096938 41 H 5.799174 6.123778 5.879588 5.861457 5.785060 42 H 4.303935 5.246193 5.267680 4.263364 2.959870 43 H 4.681603 5.881406 6.294674 5.548312 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540012 1.475885 0.000000 26 C 6.093399 4.721550 3.030110 2.508631 1.400382 27 C 7.278540 5.973941 4.411367 3.779826 2.421907 28 C 7.449888 6.309357 5.210816 4.270904 2.795154 29 C 6.489519 5.520477 4.950542 3.764978 2.421746 30 C 5.130017 4.135593 3.768226 2.485830 1.399849 31 C 8.828072 7.727499 6.622267 5.706386 4.230651 32 H 6.306795 7.326948 9.050533 9.462735 10.891037 33 H 5.012082 6.463540 8.798382 8.610871 9.787108 34 H 2.964110 3.082725 4.318831 4.694229 6.024101 35 H 4.879192 5.269248 6.686463 6.235583 6.900108 36 H 1.085153 2.128073 4.478494 3.909080 4.945376 37 H 4.932031 3.482942 1.080072 2.210753 2.943494 38 H 6.288642 4.841100 2.739091 2.738036 2.162194 39 H 8.220136 6.866032 5.073352 4.653929 3.404737 40 H 6.950214 6.156212 5.889925 4.632596 3.404626 41 H 4.479534 3.740981 4.033411 2.677372 2.146821 42 H 2.758498 4.154247 6.488566 6.216925 7.366923 43 H 3.075842 4.110070 6.089240 6.142222 7.427004 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412595 2.787701 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454822 3.721375 32 H 11.920410 13.238158 13.615091 12.733355 11.359460 33 H 11.057757 12.182171 12.177375 11.042210 9.794343 34 H 6.994744 8.256931 8.663561 7.911286 6.584038 35 H 8.078776 8.898807 8.693121 7.617538 6.647416 36 H 6.249353 7.317704 7.317624 6.245718 4.958557 37 H 2.924274 4.254500 5.284141 5.303617 4.303892 38 H 1.084380 2.131482 3.384946 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871461 3.406662 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609842 9.729645 9.773450 8.703626 7.437238 43 H 8.496291 9.720384 9.999829 9.115106 7.800416 31 32 33 34 35 31 C 0.000000 32 H 15.024424 0.000000 33 H 13.466177 4.165298 0.000000 34 H 10.051917 5.513875 6.078214 0.000000 35 H 9.798420 7.985815 7.036810 4.190487 0.000000 36 H 8.635303 6.878199 4.878380 3.973540 5.126631 37 H 6.624226 9.745088 9.776407 5.020596 7.487395 38 H 4.583603 11.783135 11.263394 6.933065 8.520466 39 H 2.674757 14.053472 13.154454 9.060911 9.851854 40 H 2.675944 13.200014 11.229122 8.494942 7.712048 41 H 4.597454 10.727459 8.922351 6.146788 5.894473 42 H 11.080964 5.194391 2.573178 4.780667 6.249047 43 H 11.362364 4.810609 3.530613 4.759372 7.313351 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588358 2.281580 0.000000 39 H 8.308015 4.708994 2.455020 0.000000 40 H 6.575939 6.321261 4.955649 4.301348 0.000000 41 H 4.178258 4.774442 4.294951 4.954973 2.477011 42 H 2.494199 7.495639 8.824420 10.685732 8.980912 43 H 3.216651 6.968725 8.502629 10.573000 9.570418 41 42 43 41 H 0.000000 42 H 6.641620 0.000000 43 H 7.199657 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248751 0.0642519 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8917982376 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8576811411 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000014 -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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2122. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1178 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2122. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 1805 1312. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001445 -0.000000265 0.000000055 2 9 -0.000000192 -0.000002295 -0.000000105 3 9 -0.000001294 0.000001023 0.000000017 4 8 0.000001288 0.000000464 0.000000011 5 1 0.000001560 0.000000620 0.000000277 6 7 0.000000180 0.000001853 0.000000128 7 7 0.000001391 0.000001117 0.000000098 8 7 0.000000433 0.000001774 0.000000094 9 7 0.000000127 -0.000000015 0.000000097 10 7 -0.000001433 -0.000001417 -0.000000186 11 6 0.000000980 0.000001265 0.000000158 12 6 -0.000000076 0.000002080 0.000000099 13 6 0.000000419 0.000001720 0.000000063 14 6 0.000000444 0.000000931 0.000000011 15 6 -0.000000235 0.000000121 -0.000000077 16 6 0.000000206 -0.000000818 0.000000027 17 6 -0.000000592 -0.000001371 -0.000000260 18 6 -0.000001619 -0.000001401 -0.000000201 19 6 -0.000001331 -0.000000419 -0.000000102 20 6 -0.000001198 0.000000263 0.000000021 21 6 0.000000087 0.000000544 0.000000046 22 6 0.000000438 0.000000149 -0.000000018 23 6 0.000001308 -0.000000667 0.000000034 24 6 0.000000438 -0.000000463 0.000000004 25 6 0.000000086 -0.000000663 -0.000000024 26 6 0.000000582 -0.000000981 -0.000000061 27 6 0.000000189 -0.000001313 -0.000000036 28 6 -0.000000696 -0.000001069 -0.000000176 29 6 -0.000001173 -0.000000604 -0.000000232 30 6 -0.000000819 -0.000000538 -0.000000087 31 6 -0.000001215 -0.000001144 0.000000082 32 1 0.000001511 0.000001047 0.000000165 33 1 -0.000000747 0.000002361 0.000000091 34 1 0.000000796 -0.000000962 0.000000014 35 1 -0.000001852 -0.000001841 -0.000000141 36 1 -0.000000474 0.000001010 0.000000004 37 1 0.000001829 -0.000000977 0.000000040 38 1 0.000001295 -0.000001012 0.000000055 39 1 0.000000608 -0.000001401 -0.000000011 40 1 -0.000001952 -0.000000619 -0.000000153 41 1 -0.000001265 -0.000000279 -0.000000086 42 1 -0.000000297 0.000002003 0.000000089 43 1 0.000000822 0.000002187 0.000000174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002361 RMS 0.000000920 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 0.000000076 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 33 44 46 DE= -4.09D-12 DEPred=-4.81D-12 R= 8.51D-01 Trust test= 8.51D-01 RLast= 4.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00137 0.00212 0.00345 0.00672 0.01036 Eigenvalues --- 0.01240 0.01398 0.01461 0.01581 0.01793 Eigenvalues --- 0.01856 0.01873 0.01884 0.02011 0.02081 Eigenvalues --- 0.02094 0.02115 0.02150 0.02156 0.02186 Eigenvalues --- 0.02203 0.02210 0.02220 0.02238 0.02373 Eigenvalues --- 0.02398 0.02523 0.02542 0.02554 0.02640 Eigenvalues --- 0.02775 0.03489 0.04648 0.05179 0.05450 Eigenvalues --- 0.05789 0.05857 0.06502 0.06851 0.07058 Eigenvalues --- 0.07437 0.08175 0.09209 0.10163 0.12131 Eigenvalues --- 0.13216 0.14399 0.15506 0.15839 0.15895 Eigenvalues --- 0.15968 0.15998 0.16002 0.16008 0.16104 Eigenvalues --- 0.16458 0.17550 0.19116 0.19475 0.20653 Eigenvalues --- 0.21874 0.22362 0.22682 0.23068 0.23556 Eigenvalues --- 0.23926 0.24134 0.24558 0.24576 0.24936 Eigenvalues --- 0.25016 0.25101 0.25961 0.26300 0.27696 Eigenvalues --- 0.29059 0.29868 0.30204 0.30850 0.32191 Eigenvalues --- 0.33186 0.34083 0.34371 0.34850 0.34943 Eigenvalues --- 0.35045 0.35201 0.35276 0.35354 0.35380 Eigenvalues --- 0.35419 0.35440 0.35598 0.35751 0.35821 Eigenvalues --- 0.35978 0.36095 0.37217 0.40255 0.41728 Eigenvalues --- 0.42071 0.42576 0.44017 0.45819 0.46411 Eigenvalues --- 0.46599 0.47949 0.48028 0.49021 0.49805 Eigenvalues --- 0.50080 0.50872 0.51668 0.52232 0.53473 Eigenvalues --- 0.54105 0.55873 0.56658 0.57804 0.60254 Eigenvalues --- 0.64159 0.68563 1.28326 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.10667282D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.37024174D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003064 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 -0.00000 -0.00000 3.29316 R2 3.24034 0.00000 0.00000 0.00000 0.00000 3.24035 R3 2.53644 0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 -0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 0.00000 0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 -0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 -0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 -0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R14 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 -0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 -0.00000 0.00000 0.00000 0.00000 2.04127 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 0.00000 0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 0.00000 0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 -0.00000 0.00000 0.00000 0.00000 2.96607 R22 2.77781 -0.00000 0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 -0.00000 0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 -0.00000 0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 0.00000 0.00000 0.00000 0.00000 2.99257 R26 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R27 2.04474 -0.00000 0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 -0.00000 0.00000 -0.00000 -0.00000 2.73954 R29 2.55019 0.00000 0.00000 0.00000 0.00000 2.55020 R30 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R31 2.52315 -0.00000 0.00000 0.00000 0.00000 2.52315 R32 2.79137 -0.00000 0.00000 -0.00000 -0.00000 2.79136 R33 2.05064 -0.00000 0.00000 0.00000 0.00000 2.05064 R34 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04104 -0.00000 0.00000 0.00000 0.00000 2.04104 R36 2.78902 0.00000 0.00000 -0.00000 -0.00000 2.78902 R37 2.64634 0.00000 0.00000 -0.00000 -0.00000 2.64634 R38 2.64533 0.00000 0.00000 0.00000 0.00000 2.64533 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 R41 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R42 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R43 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R44 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R47 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.55370 -0.00000 0.00000 0.00000 0.00000 1.55370 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86580 A3 1.79392 0.00000 0.00000 0.00000 0.00000 1.79392 A4 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A5 1.90961 0.00000 0.00000 0.00000 0.00000 1.90961 A6 2.09550 -0.00000 0.00000 -0.00000 -0.00000 2.09550 A7 2.27783 0.00000 0.00000 0.00000 0.00000 2.27783 A8 1.94999 0.00000 0.00000 -0.00000 -0.00000 1.94999 A9 2.00108 -0.00000 0.00000 -0.00000 -0.00000 2.00108 A10 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A11 2.12379 -0.00000 0.00000 0.00000 0.00000 2.12379 A12 1.92690 -0.00000 0.00000 -0.00000 -0.00000 1.92690 A13 2.21214 0.00000 0.00000 -0.00000 -0.00000 2.21214 A14 2.14415 0.00000 0.00000 0.00000 0.00000 2.14415 A15 1.92601 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A16 1.88853 0.00000 0.00000 0.00000 0.00000 1.88854 A17 1.90492 0.00000 0.00000 -0.00000 -0.00000 1.90492 A18 1.96016 -0.00000 0.00000 -0.00000 -0.00000 1.96016 A19 1.87680 0.00000 0.00000 0.00000 0.00000 1.87680 A20 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A21 1.97487 0.00000 0.00000 0.00000 0.00000 1.97487 A22 2.00860 0.00000 0.00000 -0.00000 -0.00000 2.00859 A23 2.00633 0.00000 0.00000 -0.00000 -0.00000 2.00633 A24 2.11608 -0.00000 0.00000 0.00000 0.00000 2.11609 A25 2.10962 -0.00000 0.00000 0.00000 0.00000 2.10963 A26 2.02926 0.00000 0.00000 -0.00000 -0.00000 2.02926 A27 2.16578 -0.00000 0.00000 0.00000 0.00000 2.16578 A28 1.94794 0.00000 0.00000 0.00000 0.00000 1.94794 A29 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A30 2.09364 -0.00000 0.00000 -0.00001 -0.00001 2.09364 A31 2.09936 0.00000 0.00000 -0.00000 -0.00000 2.09936 A32 2.08174 -0.00000 0.00000 0.00000 0.00000 2.08174 A33 2.10196 -0.00000 0.00000 -0.00000 -0.00000 2.10196 A34 2.10946 0.00000 0.00000 -0.00000 -0.00000 2.10946 A35 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A36 2.08154 -0.00000 0.00000 -0.00000 -0.00000 2.08154 A37 2.03166 0.00000 0.00000 0.00000 0.00000 2.03167 A38 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 A39 2.17064 0.00000 0.00000 -0.00000 -0.00000 2.17064 A40 2.13431 -0.00000 0.00000 -0.00000 -0.00000 2.13431 A41 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 A42 2.11820 0.00000 0.00000 -0.00000 -0.00000 2.11820 A43 2.09610 0.00000 0.00000 0.00000 0.00000 2.09611 A44 2.19267 0.00000 0.00000 0.00000 0.00000 2.19267 A45 2.02851 -0.00000 0.00000 -0.00000 -0.00000 2.02851 A46 2.13351 0.00000 0.00000 0.00000 0.00000 2.13351 A47 1.92954 -0.00000 0.00000 -0.00000 -0.00000 1.92954 A48 1.94413 -0.00000 0.00000 -0.00000 -0.00000 1.94413 A49 1.99225 -0.00000 0.00000 0.00000 0.00000 1.99225 A50 2.19586 0.00000 0.00000 0.00000 0.00000 2.19586 A51 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A52 1.93209 0.00000 0.00000 -0.00000 -0.00000 1.93209 A53 2.10284 -0.00000 0.00000 0.00000 0.00000 2.10284 A54 2.24820 0.00000 0.00000 -0.00000 -0.00000 2.24820 A55 1.99670 -0.00000 0.00000 0.00000 0.00000 1.99670 A56 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A57 2.20879 0.00000 0.00000 -0.00000 -0.00000 2.20879 A58 2.11891 0.00000 0.00000 -0.00000 -0.00000 2.11891 A59 2.08757 -0.00000 0.00000 -0.00000 -0.00000 2.08757 A60 2.07671 0.00000 0.00000 0.00000 0.00000 2.07671 A61 2.10775 0.00000 0.00000 -0.00000 -0.00000 2.10775 A62 2.10186 0.00000 0.00000 -0.00000 -0.00000 2.10186 A63 2.07350 -0.00000 0.00000 0.00000 0.00000 2.07351 A64 2.08904 -0.00000 0.00000 -0.00000 -0.00000 2.08904 A65 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A66 2.09439 0.00000 0.00000 -0.00000 -0.00000 2.09439 A67 2.09603 -0.00000 0.00000 0.00000 0.00000 2.09603 A68 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A69 2.09443 0.00000 0.00000 -0.00000 -0.00000 2.09443 A70 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A71 2.09417 0.00000 0.00000 -0.00000 -0.00000 2.09417 A72 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A73 2.10749 0.00000 0.00000 -0.00000 -0.00000 2.10749 A74 2.07889 -0.00000 0.00000 0.00000 0.00000 2.07889 A75 2.09681 -0.00000 0.00000 -0.00000 -0.00000 2.09681 A76 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 A77 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00773 -0.00000 0.00000 0.00000 0.00000 0.00774 D2 3.13443 0.00000 0.00000 0.00000 0.00000 3.13444 D3 -0.00873 0.00000 0.00000 -0.00000 -0.00000 -0.00873 D4 3.12197 0.00000 0.00000 -0.00000 -0.00000 3.12197 D5 -0.84941 0.00000 0.00000 0.00003 0.00003 -0.84938 D6 1.68804 -0.00000 0.00000 0.00003 0.00003 1.68807 D7 2.91110 0.00000 0.00000 0.00003 0.00003 2.91112 D8 -0.00816 0.00000 0.00000 -0.00000 -0.00000 -0.00816 D9 3.13411 0.00000 0.00000 0.00000 0.00000 3.13412 D10 0.00732 -0.00000 0.00000 0.00000 0.00000 0.00732 D11 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13052 D12 -0.00058 -0.00000 0.00000 0.00000 0.00000 -0.00058 D13 3.11971 -0.00000 0.00000 -0.00001 -0.00001 3.11970 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13673 -0.00000 0.00000 -0.00000 -0.00000 -3.13673 D16 -0.00450 0.00000 0.00000 -0.00000 -0.00000 -0.00450 D17 3.13351 -0.00000 0.00000 -0.00000 -0.00000 3.13351 D18 -3.12184 0.00000 0.00000 0.00001 0.00001 -3.12183 D19 0.01617 -0.00000 0.00000 0.00001 0.00001 0.01618 D20 -0.84254 -0.00000 0.00000 -0.00005 -0.00005 -0.84259 D21 -2.99356 -0.00000 0.00000 -0.00005 -0.00005 -2.99360 D22 1.21628 -0.00000 0.00000 -0.00005 -0.00005 1.21623 D23 2.27262 -0.00000 0.00000 -0.00006 -0.00006 2.27256 D24 0.12161 -0.00000 0.00000 -0.00006 -0.00006 0.12155 D25 -1.95174 -0.00000 0.00000 -0.00006 -0.00006 -1.95180 D26 -0.00443 0.00000 0.00000 0.00000 0.00000 -0.00443 D27 -3.13207 0.00000 0.00000 -0.00000 -0.00000 -3.13207 D28 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D29 -3.13471 -0.00000 0.00000 -0.00000 -0.00000 -3.13472 D30 1.17088 -0.00000 0.00000 -0.00001 -0.00001 1.17087 D31 -1.32502 -0.00000 0.00000 -0.00000 -0.00000 -1.32503 D32 -2.63034 0.00000 0.00000 -0.00001 -0.00001 -2.63034 D33 -3.00355 -0.00000 0.00000 -0.00001 -0.00001 -3.00356 D34 0.78373 -0.00000 0.00000 -0.00000 -0.00000 0.78372 D35 -0.52159 -0.00000 0.00000 -0.00001 -0.00001 -0.52159 D36 -0.90515 -0.00000 0.00000 -0.00000 -0.00000 -0.90515 D37 2.88213 -0.00000 0.00000 -0.00000 -0.00000 2.88213 D38 1.57682 0.00000 0.00000 -0.00000 -0.00000 1.57682 D39 -0.03496 -0.00000 0.00000 -0.00001 -0.00001 -0.03496 D40 -2.58470 -0.00000 0.00000 -0.00001 -0.00001 -2.58471 D41 2.44943 -0.00000 0.00000 -0.00001 -0.00001 2.44942 D42 -0.10031 -0.00000 0.00000 -0.00001 -0.00001 -0.10032 D43 0.07800 -0.00000 0.00000 0.00000 0.00000 0.07801 D44 2.67106 -0.00000 0.00000 0.00000 0.00000 2.67106 D45 -2.39295 -0.00000 0.00000 0.00000 0.00000 -2.39295 D46 0.20010 -0.00000 0.00000 0.00000 0.00000 0.20011 D47 -2.89968 0.00000 0.00000 0.00000 0.00000 -2.89968 D48 0.25884 0.00000 0.00000 -0.00000 -0.00000 0.25884 D49 -0.27818 0.00000 0.00000 0.00001 0.00001 -0.27817 D50 2.88034 0.00000 0.00000 0.00000 0.00000 2.88035 D51 2.27673 -0.00000 0.00000 0.00000 0.00000 2.27673 D52 -0.84794 -0.00000 0.00000 0.00000 0.00000 -0.84794 D53 0.06502 0.00000 0.00000 -0.00001 -0.00001 0.06501 D54 3.09160 0.00000 0.00000 -0.00000 -0.00000 3.09160 D55 -2.50838 -0.00000 0.00000 -0.00001 -0.00001 -2.50839 D56 0.51820 0.00000 0.00000 -0.00001 -0.00001 0.51819 D57 1.22660 -0.00000 0.00000 -0.00001 -0.00001 1.22659 D58 -2.03001 -0.00000 0.00000 -0.00001 -0.00001 -2.03001 D59 -0.22249 -0.00000 0.00000 -0.00001 -0.00001 -0.22249 D60 -2.56454 -0.00000 0.00000 -0.00000 -0.00000 -2.56454 D61 2.28300 -0.00000 0.00000 -0.00001 -0.00001 2.28300 D62 -0.05905 -0.00000 0.00000 -0.00000 -0.00000 -0.05905 D63 3.13257 0.00000 0.00000 -0.00000 -0.00000 3.13257 D64 -0.20337 -0.00000 0.00000 -0.00000 -0.00000 -0.20337 D65 -0.02615 0.00000 0.00000 0.00000 0.00000 -0.02615 D66 2.92110 -0.00000 0.00000 -0.00000 -0.00000 2.92110 D67 -2.83580 -0.00000 0.00000 -0.00000 -0.00000 -2.83580 D68 0.48865 0.00000 0.00000 -0.00000 -0.00000 0.48865 D69 0.49638 0.00000 0.00000 0.00000 0.00000 0.49639 D70 -2.46235 0.00000 0.00000 0.00000 0.00000 -2.46235 D71 -0.26150 0.00000 0.00000 -0.00000 -0.00000 -0.26150 D72 2.68491 -0.00000 0.00000 -0.00000 -0.00000 2.68491 D73 2.76702 0.00000 0.00000 0.00001 0.00001 2.76703 D74 -0.25585 -0.00000 0.00000 0.00000 0.00000 -0.25584 D75 -0.07127 -0.00000 0.00000 -0.00002 -0.00002 -0.07129 D76 3.05463 -0.00000 0.00000 -0.00002 -0.00002 3.05461 D77 1.26040 -0.00000 0.00000 -0.00002 -0.00002 1.26038 D78 -1.89689 -0.00000 0.00000 -0.00002 -0.00002 -1.89690 D79 -2.68652 -0.00000 0.00000 -0.00002 -0.00002 -2.68654 D80 0.43937 -0.00000 0.00000 -0.00002 -0.00002 0.43936 D81 0.00837 0.00000 0.00000 0.00000 0.00000 0.00837 D82 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D83 -3.12118 0.00000 0.00000 0.00000 0.00000 -3.12118 D84 0.01010 0.00000 0.00000 0.00000 0.00000 0.01011 D85 -2.95286 0.00000 0.00000 0.00003 0.00003 -2.95282 D86 0.18926 0.00000 0.00000 0.00003 0.00003 0.18929 D87 0.19947 0.00000 0.00000 0.00003 0.00003 0.19950 D88 -2.94160 0.00000 0.00000 0.00003 0.00003 -2.94157 D89 -3.13219 -0.00000 0.00000 -0.00000 -0.00000 -3.13220 D90 0.02199 -0.00000 0.00000 0.00000 0.00000 0.02199 D91 0.00888 -0.00000 0.00000 -0.00000 -0.00000 0.00888 D92 -3.12012 0.00000 0.00000 0.00000 0.00000 -3.12012 D93 3.13415 0.00000 0.00000 0.00000 0.00000 3.13416 D94 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00643 D95 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D96 3.13567 0.00000 0.00000 0.00000 0.00000 3.13567 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14008 D99 3.12443 -0.00000 0.00000 -0.00000 -0.00000 3.12443 D100 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D101 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D104 -0.00421 0.00000 0.00000 -0.00000 -0.00000 -0.00421 D105 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00091 0.00000 0.00000 0.00000 0.00000 0.00092 D110 3.14149 0.00000 0.00000 0.00000 0.00000 3.14150 D111 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 0.00000 0.00000 0.00163 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 0.000031 0.000004 NO Predicted change in Energy=-4.903259D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695244 5.257339 7.294674 2 9 0 -1.100808 8.022658 3.890947 3 9 0 3.912789 9.708396 3.997502 4 8 0 3.114898 5.640140 4.848035 5 1 0 3.295283 5.419603 3.912560 6 7 0 5.250491 7.453931 0.932563 7 7 0 4.383879 6.031039 2.448344 8 7 0 4.972037 7.081502 3.069433 9 7 0 2.056575 7.510318 8.469263 10 7 0 -0.504536 9.396249 15.391923 11 6 0 4.574731 6.304179 1.169940 12 6 0 5.477645 7.916561 2.150289 13 6 0 4.954535 7.172641 4.519323 14 6 0 3.552125 6.930104 5.046571 15 6 0 2.440543 8.033175 4.940776 16 6 0 1.079869 7.561376 4.598025 17 6 0 0.133640 8.438814 4.214247 18 6 0 0.374061 9.858613 4.381597 19 6 0 1.662493 10.257978 4.341390 20 6 0 2.679068 9.399456 4.452132 21 6 0 3.098830 7.552784 6.298595 22 6 0 2.318424 6.883490 7.359215 23 6 0 1.041541 5.476959 8.864609 24 6 0 1.332550 6.725922 9.338967 25 6 0 0.939170 7.282750 10.647947 26 6 0 0.403063 6.470686 11.655026 27 6 0 0.027921 7.009336 12.875165 28 6 0 0.191249 8.379792 13.107622 29 6 0 0.732456 9.200509 12.112298 30 6 0 1.102087 8.651018 10.894679 31 6 0 -0.193555 8.942226 14.371048 32 1 0 4.213622 5.649953 0.389936 33 1 0 5.989082 8.831523 2.408614 34 1 0 0.850600 6.506696 4.674668 35 1 0 -0.454841 10.488580 4.698891 36 1 0 3.738266 8.328414 6.707345 37 1 0 0.478245 4.686904 9.339022 38 1 0 0.285185 5.404496 11.496209 39 1 0 -0.384987 6.373613 13.649999 40 1 0 0.859553 10.261543 12.294742 41 1 0 1.521794 9.280148 10.118993 42 1 0 5.338634 8.148613 4.802733 43 1 0 5.601548 6.395971 4.935146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200986 0.000000 3 F 5.966637 5.290484 0.000000 4 O 2.854470 4.936050 4.232109 0.000000 5 H 3.745017 5.109009 4.333852 0.977900 0.000000 6 N 7.611916 7.029544 4.033102 4.814719 4.103866 7 N 5.595917 6.010777 4.018056 2.742559 1.924272 8 N 5.649568 6.200009 2.980587 2.947867 2.506846 9 N 2.566346 5.585028 5.317304 4.210808 5.164206 10 N 9.356017 11.598050 12.224689 11.763598 12.729026 11 C 6.848335 6.524477 4.474592 4.012536 3.153003 12 C 6.916843 6.805673 3.011917 4.247646 3.755410 13 C 4.689770 6.146916 2.790625 2.416791 2.488859 14 C 3.361565 4.917207 2.991577 1.376442 1.906191 15 C 3.715046 3.693700 2.421496 2.487965 2.935739 16 C 3.599888 2.338395 3.604963 2.809803 3.156756 17 C 4.695681 1.342226 3.992591 4.137893 4.382081 18 C 5.603862 2.405558 3.562679 5.052253 5.334636 19 C 5.807697 3.582651 2.341821 4.867298 5.124428 20 C 5.119091 4.061769 1.350629 3.805147 4.063260 21 C 2.869024 4.863590 3.256412 2.400540 3.206590 22 C 1.742666 5.001774 4.671532 2.913128 3.869967 23 C 1.714717 5.983942 7.059593 4.523085 5.441087 24 C 2.543111 6.106036 6.639580 4.952187 5.916475 25 C 3.989784 7.096903 7.678189 6.408662 7.374824 26 C 4.706869 8.059230 9.024335 7.374211 8.331596 27 C 6.082051 9.111369 10.059325 8.708556 9.671153 28 C 6.767723 9.313649 9.930223 9.180098 10.146275 29 C 6.299607 8.505223 8.730543 8.433373 9.386109 30 C 4.982863 7.368843 7.522575 7.048312 8.000133 31 C 8.198842 10.559414 11.183001 10.608365 11.574145 32 H 7.360149 6.791905 5.438382 4.591507 3.647642 33 H 7.421955 7.288218 2.757620 4.939295 4.599957 34 H 3.023036 2.592365 4.481790 2.430641 2.781915 35 H 6.223089 2.674102 4.491862 6.022678 6.354233 36 H 3.735023 5.607337 3.045991 3.327528 4.058108 37 H 2.446597 6.580440 8.095882 5.294295 6.157844 38 H 4.434277 8.161848 9.376229 7.229178 8.159206 39 H 6.779644 9.923248 11.079817 9.500618 10.453336 40 H 7.123280 8.915122 8.858465 9.049718 9.981890 41 H 4.918318 6.873709 6.585811 6.600806 7.521228 42 H 5.276697 6.504893 2.261495 3.352535 3.523519 43 H 4.703517 6.975532 3.834482 2.600442 2.705150 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354679 0.000000 9 N 8.185727 6.622392 6.151583 0.000000 10 N 15.683304 14.239294 13.681911 7.618349 0.000000 11 C 1.354596 1.321116 2.090492 7.815114 15.415079 12 C 1.322301 2.200081 1.340816 7.197096 14.605371 13 C 3.609925 2.432665 1.452857 4.910624 12.367673 14 C 4.481507 2.872441 2.438883 3.779965 11.382648 15 C 4.929209 3.741300 3.288780 3.587622 10.943397 16 C 5.553489 4.228420 4.209020 3.992875 11.062791 17 C 6.158053 5.194259 5.153930 4.760771 11.236743 18 C 6.438780 5.870811 5.529512 5.005433 11.054999 19 C 5.688278 5.371832 4.760353 4.974361 11.293931 20 C 4.773326 4.274082 3.541536 4.482598 11.393612 21 C 5.782189 4.334916 3.762779 2.408298 9.953453 22 C 7.086908 5.395315 5.048079 1.301417 8.877357 23 C 9.194619 7.255803 7.183831 2.306760 7.768978 24 C 9.303111 7.567969 7.258055 1.376907 6.866135 25 C 10.630403 8.981441 8.587107 2.459074 5.390406 26 C 11.808283 10.040079 9.744796 3.736847 4.831879 27 C 13.042187 11.342400 10.981889 4.876310 3.509264 28 C 13.216853 11.692518 11.194049 5.074426 2.595252 29 C 12.183992 10.806037 10.209685 4.228681 3.510613 30 C 10.857533 9.432657 8.869858 2.845151 4.833406 31 C 14.575511 13.098808 12.564718 6.476458 1.159755 32 H 2.150321 2.100300 3.131171 8.566758 16.166489 33 H 2.149884 3.228152 2.129233 7.344499 14.527639 34 H 5.853174 4.203192 4.460205 4.106164 11.182373 35 H 7.479648 6.953262 6.611682 5.421528 10.748795 36 H 6.033213 4.881992 4.038737 2.569381 9.724378 37 H 10.054816 8.033811 8.076882 3.349518 7.731843 38 H 11.850952 9.952673 9.787210 4.090808 5.633324 39 H 13.952020 12.179347 11.880538 5.838950 3.490690 40 H 12.500485 11.281383 10.589217 4.861727 3.493137 41 H 10.081108 8.808354 8.150738 2.477882 5.650070 42 H 3.933009 3.307390 2.068200 4.962134 12.158544 43 H 4.154899 2.792862 2.084975 5.128215 12.475181 11 12 13 14 15 11 C 0.000000 12 C 2.091916 0.000000 13 C 3.480926 2.537594 0.000000 14 C 4.057805 3.615132 1.517752 0.000000 15 C 4.665125 4.126065 2.690409 1.569577 0.000000 16 C 5.054342 5.045592 3.894913 2.590704 1.480373 17 C 5.792044 5.752483 4.993726 3.828186 2.452384 18 C 6.371371 5.898887 5.311700 4.372464 2.813406 19 C 5.845661 4.983828 4.515363 3.891366 2.431948 20 C 4.893573 3.915289 3.184489 2.685755 1.470507 21 C 5.480913 4.795783 2.598839 1.469956 1.583600 22 C 6.613142 6.179063 3.885573 2.621547 2.680584 23 C 8.507388 8.409088 6.088380 4.795005 4.887526 24 C 8.799012 8.383109 6.045437 4.836617 4.720237 25 C 10.198408 9.654515 7.327709 6.190905 5.948870 26 C 11.285725 10.871153 8.492756 7.334803 7.188453 27 C 12.577084 12.064225 9.701459 8.585638 8.356047 28 C 12.885315 12.174716 9.894695 8.853113 8.478020 29 C 11.953536 11.108869 8.921406 7.939129 7.463977 30 C 10.589498 9.805575 7.594217 6.569977 6.133690 31 C 14.281635 13.511530 11.255699 10.248152 9.833355 32 H 1.080193 3.135938 4.463112 4.874487 5.434492 33 H 3.149948 1.079563 2.877024 4.063616 4.431855 34 H 5.117937 5.456166 4.160517 2.759678 2.220106 35 H 7.433661 6.950183 6.347366 5.370234 3.804047 36 H 5.954835 4.895082 2.757275 2.179011 2.211791 37 H 9.280662 9.332876 7.031754 5.736359 5.864529 38 H 11.217908 10.982638 8.579400 7.389059 7.384390 39 H 13.429650 12.999787 10.607459 9.477842 9.305284 40 H 12.378389 11.390156 9.314899 8.419288 7.845124 41 H 9.912738 9.000465 6.897942 5.947639 5.404902 42 H 4.145199 2.666202 1.086450 2.176198 2.903673 43 H 3.903787 3.175370 1.093047 2.120814 3.559835 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770735 2.379688 1.349505 0.000000 20 C 2.440750 2.731049 2.351352 1.335196 0.000000 21 C 2.639738 3.731207 4.051677 3.634802 2.644962 22 C 3.101245 4.133175 4.636606 4.574350 3.861513 23 C 4.748684 5.587730 6.304111 6.610842 6.126780 24 C 4.820618 5.534811 5.942051 6.128626 5.730798 25 C 6.057969 6.586187 6.798644 7.010552 6.774645 26 C 7.172792 7.701384 8.023819 8.331808 8.101826 27 C 8.361962 8.778729 8.965428 9.276358 9.148156 28 C 8.594922 8.893757 8.852335 9.085095 9.063469 29 C 7.698816 7.957259 7.766936 7.897482 7.906139 30 C 6.390279 6.753598 6.663973 6.770670 6.674837 31 C 9.951901 10.174531 10.047441 10.284462 10.336630 32 H 5.584081 6.248949 6.956177 6.584538 5.737165 33 H 5.523329 6.140093 6.039539 4.948714 3.931247 34 H 1.082030 2.111658 3.398284 3.852579 3.429414 35 H 3.306665 2.186946 1.088400 2.159650 3.326931 36 H 3.479174 4.384183 4.366748 3.691855 2.712014 37 H 5.576880 6.360731 7.164739 7.577310 7.136768 38 H 7.271079 7.890311 8.394329 8.754695 8.444489 39 H 9.246341 9.673026 9.930994 10.292262 10.156028 40 H 8.159590 8.315268 7.938257 7.993781 8.096936 41 H 5.799186 6.123792 5.879594 5.861454 5.785053 42 H 4.303932 5.246189 5.267679 4.263364 2.959868 43 H 4.681603 5.881405 6.294674 5.548315 4.218426 21 22 23 24 25 21 C 0.000000 22 C 1.477126 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612105 2.217249 1.367338 0.000000 25 C 4.863529 3.588525 2.540012 1.475885 0.000000 26 C 6.093394 4.721548 3.030112 2.508630 1.400381 27 C 7.278537 5.973940 4.411369 3.779826 2.421907 28 C 7.449887 6.309356 5.210816 4.270903 2.795154 29 C 6.489520 5.520478 4.950540 3.764978 2.421746 30 C 5.130018 4.135594 3.768223 2.485830 1.399849 31 C 8.828071 7.727499 6.622266 5.706386 4.230651 32 H 6.306805 7.326953 9.050531 9.462740 10.891045 33 H 5.012054 6.463514 8.798359 8.610844 9.787079 34 H 2.964115 3.082738 4.318845 4.694254 6.024132 35 H 4.879193 5.269251 6.686457 6.235597 6.900136 36 H 1.085153 2.128072 4.478494 3.909076 4.945371 37 H 4.932031 3.482942 1.080072 2.210753 2.943493 38 H 6.288635 4.841095 2.739095 2.738035 2.162194 39 H 8.220131 6.866030 5.073355 4.653928 3.404737 40 H 6.950217 6.156215 5.889922 4.632596 3.404626 41 H 4.479539 3.740984 4.033407 2.677372 2.146821 42 H 2.758503 4.154251 6.488573 6.216926 7.366921 43 H 3.075843 4.110072 6.089247 6.142219 7.426995 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920413 13.238164 13.615104 12.733372 11.359475 33 H 11.057726 12.182139 12.177343 11.042181 9.794315 34 H 6.994783 8.256973 8.663599 7.911317 6.584064 35 H 8.078818 8.898857 8.693168 7.617572 6.647439 36 H 6.249342 7.317693 7.317616 6.245715 4.958556 37 H 2.924279 4.254502 5.284139 5.303613 4.303887 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406543 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609833 9.729635 9.773443 8.703626 7.437241 43 H 8.496272 9.720363 9.999813 9.115098 7.800412 31 32 33 34 35 31 C 0.000000 32 H 15.024439 0.000000 33 H 13.466145 4.165298 0.000000 34 H 10.051957 5.513878 6.078143 0.000000 35 H 9.798474 7.985860 7.036715 4.190486 0.000000 36 H 8.635295 6.878211 4.878359 3.973544 5.126632 37 H 6.624225 9.745083 9.776387 5.020606 7.487383 38 H 4.583604 11.783131 11.263362 6.933106 8.520509 39 H 2.674758 14.053475 13.154421 9.060957 9.851911 40 H 2.675944 13.200036 11.229094 8.494968 7.712077 41 H 4.597454 10.727479 8.922324 6.146805 5.894480 42 H 11.080956 5.194394 2.573180 4.780663 6.249047 43 H 11.362345 4.810594 3.530645 4.759371 7.313352 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588344 2.281592 0.000000 39 H 8.308001 4.708999 2.455021 0.000000 40 H 6.575939 6.321256 4.955649 4.301348 0.000000 41 H 4.178263 4.774435 4.294951 4.954973 2.477011 42 H 2.494205 7.495647 8.824406 10.685718 8.980915 43 H 3.216652 6.968735 8.502605 10.572973 9.570414 41 42 43 41 H 0.000000 42 H 6.641631 0.000000 43 H 7.199663 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248740 0.0642518 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8912066230 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8570895381 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000058 0.000041 -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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1791. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2022 1937. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1791. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3240 1117. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001487 -0.000000388 0.000000125 2 9 -0.000000120 -0.000002233 -0.000000096 3 9 -0.000001230 0.000001025 -0.000000068 4 8 0.000001535 0.000000635 0.000000010 5 1 0.000001497 0.000000623 0.000000197 6 7 0.000000531 0.000001936 0.000000067 7 7 0.000000911 0.000001240 0.000000233 8 7 0.000000568 0.000001604 -0.000000087 9 7 -0.000000019 0.000000083 -0.000000074 10 7 -0.000001499 -0.000001357 -0.000000119 11 6 0.000001096 0.000001502 0.000000411 12 6 -0.000000128 0.000001887 -0.000000201 13 6 0.000000363 0.000001878 0.000000096 14 6 0.000000046 0.000000219 0.000000301 15 6 0.000000201 0.000000593 0.000000039 16 6 -0.000000020 -0.000000811 -0.000000036 17 6 -0.000000568 -0.000001746 -0.000000102 18 6 -0.000001235 -0.000000954 -0.000000128 19 6 -0.000001691 -0.000000612 -0.000000084 20 6 -0.000001439 0.000000141 -0.000000099 21 6 0.000000159 0.000000764 -0.000000166 22 6 0.000000441 0.000000126 0.000000138 23 6 0.000001396 -0.000000687 0.000000033 24 6 0.000000473 -0.000000540 0.000000057 25 6 0.000000078 -0.000000628 -0.000000056 26 6 0.000000624 -0.000001004 -0.000000020 27 6 0.000000126 -0.000001137 0.000000023 28 6 -0.000000727 -0.000001038 -0.000000112 29 6 -0.000001202 -0.000000673 -0.000000081 30 6 -0.000000852 -0.000000548 -0.000000080 31 6 -0.000001093 -0.000001321 -0.000000207 32 1 0.000001458 0.000001103 0.000000193 33 1 -0.000000630 0.000002234 0.000000078 34 1 0.000000800 -0.000000952 -0.000000019 35 1 -0.000001892 -0.000001866 -0.000000241 36 1 -0.000000540 0.000000993 0.000000081 37 1 0.000001843 -0.000000970 0.000000065 38 1 0.000001272 -0.000001014 0.000000026 39 1 0.000000567 -0.000001369 -0.000000059 40 1 -0.000001931 -0.000000665 -0.000000147 41 1 -0.000001195 -0.000000298 -0.000000084 42 1 -0.000000275 0.000002030 0.000000055 43 1 0.000000816 0.000002197 0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002234 RMS 0.000000923 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 0.000000078 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 33 41 44 47 DE= -3.05D-11 DEPred=-4.90D-11 R= 6.21D-01 Trust test= 6.21D-01 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00165 0.00205 0.00295 0.00621 0.01058 Eigenvalues --- 0.01201 0.01408 0.01463 0.01582 0.01801 Eigenvalues --- 0.01867 0.01878 0.01937 0.02012 0.02084 Eigenvalues --- 0.02096 0.02127 0.02150 0.02158 0.02192 Eigenvalues --- 0.02201 0.02211 0.02220 0.02232 0.02375 Eigenvalues --- 0.02403 0.02522 0.02539 0.02558 0.02647 Eigenvalues --- 0.02806 0.03498 0.04726 0.05323 0.05410 Eigenvalues --- 0.05756 0.05857 0.06501 0.06868 0.07102 Eigenvalues --- 0.07454 0.08185 0.09192 0.10225 0.12108 Eigenvalues --- 0.13189 0.14164 0.15686 0.15841 0.15895 Eigenvalues --- 0.15982 0.15996 0.16002 0.16008 0.16112 Eigenvalues --- 0.16506 0.17554 0.19147 0.19674 0.20647 Eigenvalues --- 0.21976 0.22340 0.22851 0.23081 0.23637 Eigenvalues --- 0.23914 0.24179 0.24565 0.24648 0.24971 Eigenvalues --- 0.25021 0.25147 0.25971 0.26032 0.27591 Eigenvalues --- 0.29478 0.29987 0.30239 0.30938 0.32205 Eigenvalues --- 0.33182 0.34201 0.34357 0.34881 0.34902 Eigenvalues --- 0.35013 0.35216 0.35278 0.35357 0.35405 Eigenvalues --- 0.35417 0.35443 0.35596 0.35751 0.35893 Eigenvalues --- 0.35989 0.36108 0.36991 0.40070 0.42030 Eigenvalues --- 0.42447 0.42784 0.44300 0.45816 0.46544 Eigenvalues --- 0.46606 0.47774 0.48059 0.49040 0.49953 Eigenvalues --- 0.50361 0.50878 0.51748 0.52256 0.53512 Eigenvalues --- 0.54158 0.56243 0.56599 0.57825 0.60465 Eigenvalues --- 0.64172 0.68602 1.28245 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-8.50929929D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57078 0.42922 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001402 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24035 -0.00000 -0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 -0.00000 -0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 0.00000 -0.00000 0.00000 -0.00000 2.55232 R5 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 -0.00000 -0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 0.00000 0.00000 0.00000 0.00000 2.55982 R8 2.49879 -0.00000 -0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 -0.00000 -0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 -0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 0.00000 -0.00000 0.00000 -0.00000 2.53378 R12 2.74550 0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 0.00000 -0.00000 0.00000 -0.00000 2.45932 R14 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R15 2.19162 0.00000 0.00000 0.00000 0.00000 2.19162 R16 2.04127 -0.00000 -0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 0.00000 0.00000 0.00000 0.00000 2.86814 R19 2.05309 0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 -0.00000 0.00000 -0.00000 0.00000 2.06556 R21 2.96607 0.00000 -0.00000 0.00000 -0.00000 2.96607 R22 2.77781 -0.00000 0.00000 0.00000 0.00000 2.77781 R23 2.79750 0.00000 0.00000 0.00000 0.00000 2.79750 R24 2.77886 -0.00000 0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 -0.00000 -0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 -0.00000 -0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 -0.00000 0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R29 2.55020 -0.00000 -0.00000 0.00000 -0.00000 2.55020 R30 2.05678 0.00000 -0.00000 0.00000 -0.00000 2.05678 R31 2.52315 -0.00000 -0.00000 -0.00000 -0.00000 2.52315 R32 2.79136 0.00000 0.00000 0.00000 0.00000 2.79137 R33 2.05064 -0.00000 -0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 -0.00000 -0.00000 -0.00000 -0.00000 2.58389 R35 2.04104 -0.00000 -0.00000 -0.00000 -0.00000 2.04104 R36 2.78902 0.00000 0.00000 0.00000 0.00000 2.78902 R37 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R38 2.64533 -0.00000 -0.00000 0.00000 0.00000 2.64533 R39 2.61822 0.00000 -0.00000 0.00000 0.00000 2.61822 R40 2.04918 -0.00000 -0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 -0.00000 -0.00000 0.00000 -0.00000 2.64485 R42 2.04842 -0.00000 -0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 -0.00000 -0.00000 0.00000 -0.00000 2.64369 R44 2.71270 -0.00000 -0.00000 0.00000 -0.00000 2.71270 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 -0.00000 -0.00000 -0.00000 -0.00000 2.04723 A1 1.55370 -0.00000 -0.00000 -0.00000 -0.00000 1.55370 A2 1.86580 0.00000 -0.00000 0.00000 -0.00000 1.86579 A3 1.79392 -0.00000 -0.00000 -0.00000 -0.00000 1.79392 A4 1.79324 -0.00000 -0.00000 -0.00000 -0.00000 1.79324 A5 1.90961 0.00000 -0.00000 0.00000 0.00000 1.90961 A6 2.09550 -0.00000 0.00000 -0.00000 0.00000 2.09550 A7 2.27783 0.00000 -0.00000 0.00000 -0.00000 2.27783 A8 1.94999 -0.00000 0.00000 -0.00000 0.00000 1.94999 A9 2.00108 0.00000 0.00000 0.00000 0.00000 2.00108 A10 2.15832 -0.00000 -0.00000 -0.00000 -0.00000 2.15832 A11 2.12379 -0.00000 -0.00000 -0.00000 -0.00000 2.12379 A12 1.92690 0.00000 0.00000 0.00000 0.00000 1.92690 A13 2.21214 -0.00000 0.00000 0.00000 0.00000 2.21214 A14 2.14415 -0.00000 -0.00000 -0.00000 -0.00000 2.14415 A15 1.92600 0.00000 0.00000 0.00000 0.00000 1.92601 A16 1.88854 -0.00000 -0.00000 -0.00000 -0.00000 1.88853 A17 1.90492 -0.00000 0.00000 -0.00000 0.00000 1.90492 A18 1.96016 0.00000 0.00000 0.00000 0.00000 1.96016 A19 1.87680 -0.00000 -0.00000 -0.00000 -0.00000 1.87680 A20 1.90688 0.00000 -0.00000 0.00000 -0.00000 1.90688 A21 1.97487 -0.00000 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2.17064 A40 2.13431 0.00000 0.00000 0.00000 0.00000 2.13431 A41 2.06297 -0.00000 0.00000 -0.00000 0.00000 2.06297 A42 2.11820 0.00000 0.00000 0.00000 0.00000 2.11820 A43 2.09611 0.00000 -0.00000 0.00000 -0.00000 2.09611 A44 2.19267 -0.00000 -0.00000 -0.00000 -0.00000 2.19267 A45 2.02851 0.00000 0.00000 0.00000 0.00000 2.02851 A46 2.13351 -0.00000 -0.00000 0.00000 -0.00000 2.13351 A47 1.92954 0.00000 0.00000 0.00000 0.00000 1.92954 A48 1.94413 0.00000 0.00000 -0.00000 -0.00000 1.94413 A49 1.99225 0.00000 -0.00000 -0.00000 -0.00000 1.99225 A50 2.19586 -0.00000 -0.00000 0.00000 -0.00000 2.19586 A51 2.09498 0.00000 0.00000 -0.00000 0.00000 2.09498 A52 1.93209 0.00000 0.00000 0.00000 0.00000 1.93209 A53 2.10284 0.00000 -0.00000 -0.00000 -0.00000 2.10284 A54 2.24820 -0.00000 0.00000 -0.00000 -0.00000 2.24820 A55 1.99670 0.00000 -0.00000 -0.00000 -0.00000 1.99670 A56 2.07765 0.00000 0.00000 -0.00000 -0.00000 2.07765 A57 2.20879 -0.00000 0.00000 0.00000 0.00000 2.20879 A58 2.11891 -0.00000 0.00000 0.00000 0.00000 2.11891 A59 2.08757 0.00000 0.00000 -0.00000 0.00000 2.08757 A60 2.07671 -0.00000 -0.00000 -0.00000 -0.00000 2.07671 A61 2.10775 0.00000 0.00000 0.00000 0.00000 2.10775 A62 2.10186 -0.00000 0.00000 0.00000 0.00000 2.10186 A63 2.07351 -0.00000 -0.00000 -0.00000 -0.00000 2.07350 A64 2.08904 -0.00000 0.00000 -0.00000 0.00000 2.08904 A65 2.09974 0.00000 -0.00000 0.00000 -0.00000 2.09974 A66 2.09439 0.00000 0.00000 -0.00000 -0.00000 2.09439 A67 2.09603 0.00000 -0.00000 0.00000 -0.00000 2.09603 A68 2.09272 -0.00000 -0.00000 -0.00000 -0.00000 2.09272 A69 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A70 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A71 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A72 2.09970 0.00000 -0.00000 0.00000 0.00000 2.09970 A73 2.10749 0.00000 0.00000 0.00000 0.00000 2.10749 A74 2.07889 -0.00000 -0.00000 -0.00000 -0.00000 2.07889 A75 2.09681 0.00000 0.00000 -0.00000 -0.00000 2.09681 A76 3.14124 0.00000 -0.00000 0.00000 0.00000 3.14124 A77 3.14162 -0.00000 -0.00000 -0.00000 -0.00000 3.14162 D1 0.00774 0.00000 -0.00000 0.00000 -0.00000 0.00774 D2 3.13444 0.00000 -0.00000 0.00000 0.00000 3.13444 D3 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D4 3.12197 -0.00000 0.00000 -0.00000 0.00000 3.12197 D5 -0.84938 -0.00000 -0.00001 0.00000 -0.00001 -0.84939 D6 1.68807 0.00000 -0.00001 0.00000 -0.00001 1.68806 D7 2.91112 -0.00000 -0.00001 0.00000 -0.00001 2.91111 D8 -0.00816 -0.00000 0.00000 -0.00000 0.00000 -0.00816 D9 3.13412 -0.00000 -0.00000 -0.00000 -0.00000 3.13412 D10 0.00732 0.00000 -0.00000 0.00000 -0.00000 0.00732 D11 -3.13052 -0.00000 -0.00000 -0.00000 -0.00000 -3.13052 D12 -0.00058 0.00000 -0.00000 0.00000 -0.00000 -0.00058 D13 3.11970 0.00000 0.00000 -0.00000 0.00000 3.11970 D14 0.00553 0.00000 0.00000 -0.00000 0.00000 0.00553 D15 -3.13673 0.00000 0.00000 0.00000 0.00000 -3.13673 D16 -0.00450 -0.00000 0.00000 -0.00000 0.00000 -0.00450 D17 3.13351 0.00000 0.00000 0.00000 0.00000 3.13351 D18 -3.12183 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0.00000 3.09160 D55 -2.50839 0.00000 0.00001 -0.00000 0.00001 -2.50839 D56 0.51819 0.00000 0.00000 0.00000 0.00000 0.51820 D57 1.22659 0.00000 0.00001 -0.00000 0.00001 1.22659 D58 -2.03001 0.00000 0.00000 0.00000 0.00000 -2.03001 D59 -0.22249 0.00000 0.00000 -0.00000 0.00000 -0.22249 D60 -2.56454 0.00000 0.00000 -0.00000 0.00000 -2.56454 D61 2.28300 0.00000 0.00000 -0.00000 0.00000 2.28300 D62 -0.05905 -0.00000 0.00000 -0.00000 0.00000 -0.05905 D63 3.13257 -0.00000 0.00000 0.00000 0.00000 3.13257 D64 -0.20337 0.00000 0.00000 -0.00000 0.00000 -0.20337 D65 -0.02615 0.00000 -0.00000 0.00000 0.00000 -0.02615 D66 2.92110 0.00000 0.00000 0.00000 0.00000 2.92110 D67 -2.83580 -0.00000 0.00000 -0.00000 -0.00000 -2.83580 D68 0.48865 -0.00000 0.00000 -0.00000 -0.00000 0.48865 D69 0.49639 -0.00000 -0.00000 -0.00000 -0.00000 0.49639 D70 -2.46235 -0.00000 -0.00000 0.00000 -0.00000 -2.46235 D71 -0.26150 0.00000 0.00000 0.00000 0.00000 -0.26150 D72 2.68491 -0.00000 0.00000 0.00000 0.00000 2.68491 D73 2.76703 -0.00000 -0.00000 -0.00000 -0.00000 2.76703 D74 -0.25584 -0.00000 -0.00000 -0.00000 -0.00000 -0.25585 D75 -0.07129 0.00000 0.00001 -0.00000 0.00000 -0.07128 D76 3.05461 0.00000 0.00001 -0.00000 0.00001 3.05462 D77 1.26038 -0.00000 0.00001 -0.00000 0.00000 1.26039 D78 -1.89690 0.00000 0.00001 -0.00000 0.00000 -1.89690 D79 -2.68654 0.00000 0.00001 -0.00000 0.00000 -2.68654 D80 0.43936 0.00000 0.00001 -0.00000 0.00001 0.43936 D81 0.00837 -0.00000 -0.00000 -0.00000 -0.00000 0.00837 D82 3.13965 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D83 -3.12118 0.00000 -0.00000 0.00000 -0.00000 -3.12118 D84 0.01011 -0.00000 -0.00000 -0.00000 -0.00000 0.01010 D85 -2.95282 -0.00000 -0.00001 -0.00000 -0.00002 -2.95284 D86 0.18929 -0.00000 -0.00001 -0.00000 -0.00002 0.18927 D87 0.19950 -0.00000 -0.00001 -0.00000 -0.00002 0.19949 D88 -2.94157 -0.00000 -0.00001 -0.00000 -0.00002 -2.94158 D89 -3.13220 0.00000 0.00000 0.00000 0.00000 -3.13220 D90 0.02199 0.00000 -0.00000 -0.00000 -0.00000 0.02199 D91 0.00888 0.00000 0.00000 -0.00000 0.00000 0.00888 D92 -3.12012 -0.00000 -0.00000 -0.00000 -0.00000 -3.12012 D93 3.13416 -0.00000 -0.00000 -0.00000 -0.00000 3.13415 D94 -0.00643 -0.00000 -0.00000 0.00000 -0.00000 -0.00644 D95 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D96 3.13567 -0.00000 -0.00000 0.00000 0.00000 3.13567 D97 -0.00477 -0.00000 -0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D99 3.12443 0.00000 0.00000 0.00000 0.00000 3.12443 D100 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.13954 -0.00000 -0.00000 -0.00000 -0.00000 -3.13954 D103 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D104 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D105 0.00330 0.00000 0.00000 -0.00000 0.00000 0.00330 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14145 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00186 0.00000 0.00000 -0.00000 0.00000 -0.00186 D109 0.00092 -0.00000 -0.00000 -0.00000 -0.00000 0.00091 D110 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 -0.00000 -0.00000 0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 -0.00000 -0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.547405D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695260 5.257334 7.294680 2 9 0 -1.100813 8.022647 3.890967 3 9 0 3.912780 9.708391 3.997486 4 8 0 3.114903 5.640137 4.848035 5 1 0 3.295278 5.419606 3.912558 6 7 0 5.250502 7.453935 0.932560 7 7 0 4.383857 6.031057 2.448336 8 7 0 4.972036 7.081507 3.069428 9 7 0 2.056580 7.510317 8.469264 10 7 0 -0.504553 9.396257 15.391914 11 6 0 4.574718 6.304196 1.169933 12 6 0 5.477661 7.916557 2.150287 13 6 0 4.954536 7.172643 4.519319 14 6 0 3.552127 6.930103 5.046571 15 6 0 2.440543 8.033172 4.940779 16 6 0 1.079868 7.561370 4.598034 17 6 0 0.133636 8.438806 4.214260 18 6 0 0.374056 9.858606 4.381605 19 6 0 1.662487 10.257971 4.341391 20 6 0 2.679064 9.399451 4.452128 21 6 0 3.098835 7.552783 6.298595 22 6 0 2.318433 6.883488 7.359217 23 6 0 1.041556 5.476954 8.864614 24 6 0 1.332558 6.725920 9.338969 25 6 0 0.939174 7.282750 10.647948 26 6 0 0.403050 6.470690 11.655021 27 6 0 0.027902 7.009342 12.875158 28 6 0 0.191242 8.379796 13.107617 29 6 0 0.732466 9.200509 12.112300 30 6 0 1.102102 8.651016 10.894682 31 6 0 -0.193568 8.942232 14.371040 32 1 0 4.213597 5.649979 0.389927 33 1 0 5.989117 8.831508 2.408616 34 1 0 0.850602 6.506689 4.674680 35 1 0 -0.454846 10.488573 4.698902 36 1 0 3.738271 8.328414 6.707345 37 1 0 0.478264 4.686898 9.339029 38 1 0 0.285161 5.404501 11.496201 39 1 0 -0.385019 6.373623 13.649986 40 1 0 0.859573 10.261541 12.294746 41 1 0 1.521821 9.280143 10.119001 42 1 0 5.338634 8.148615 4.802729 43 1 0 5.601551 6.395973 4.935139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200986 0.000000 3 F 5.966640 5.290482 0.000000 4 O 2.854470 4.936051 4.232107 0.000000 5 H 3.745016 5.109003 4.333844 0.977900 0.000000 6 N 7.611923 7.029566 4.033093 4.814727 4.103874 7 N 5.595914 6.010759 4.018030 2.742557 1.924272 8 N 5.649569 6.200013 2.980576 2.947869 2.506851 9 N 2.566346 5.585017 5.317312 4.210809 5.164206 10 N 9.356017 11.598022 12.224698 11.763599 12.729025 11 C 6.848338 6.524473 4.474568 4.012539 3.153008 12 C 6.916851 6.805700 3.011921 4.247654 3.755418 13 C 4.689768 6.146917 2.790624 2.416791 2.488863 14 C 3.361563 4.917207 2.991577 1.376442 1.906189 15 C 3.715047 3.693700 2.421496 2.487966 2.935734 16 C 3.599888 2.338396 3.604961 2.809804 3.156750 17 C 4.695681 1.342226 3.992590 4.137894 4.382074 18 C 5.603864 2.405558 3.562679 5.052254 5.334629 19 C 5.807699 3.582650 2.341821 4.867298 5.124420 20 C 5.119093 4.061769 1.350629 3.805146 4.063253 21 C 2.869024 4.863588 3.256417 2.400541 3.206589 22 C 1.742666 5.001769 4.671537 2.913129 3.869966 23 C 1.714717 5.983934 7.059598 4.523085 5.441086 24 C 2.543111 6.106024 6.639587 4.952188 5.916474 25 C 3.989784 7.096886 7.678197 6.408662 7.374823 26 C 4.706869 8.059201 9.024343 7.374213 8.331597 27 C 6.082051 9.111338 10.059334 8.708558 9.671153 28 C 6.767723 9.313625 9.930231 9.180099 10.146274 29 C 6.299608 8.505209 8.730552 8.433373 9.386107 30 C 4.982864 7.368834 7.522584 7.048312 8.000131 31 C 8.198842 10.559388 11.183010 10.608366 11.574144 32 H 7.360150 6.791891 5.438353 4.591509 3.647644 33 H 7.421965 7.288260 2.757645 4.939304 4.599967 34 H 3.023034 2.592365 4.481788 2.430643 2.781910 35 H 6.223092 2.674102 4.491862 6.022680 6.354226 36 H 3.735022 5.607336 3.046001 3.327529 4.058108 37 H 2.446597 6.580433 8.095886 5.294295 6.157842 38 H 4.434277 8.161814 9.376237 7.229182 8.159208 39 H 6.779644 9.923210 11.079825 9.500620 10.453336 40 H 7.123280 8.915114 8.858475 9.049717 9.981888 41 H 4.918319 6.873711 6.585820 6.600805 7.521225 42 H 5.276694 6.504895 2.261498 3.352535 3.523521 43 H 4.703514 6.975532 3.834481 2.600441 2.705155 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185733 6.622386 6.151584 0.000000 10 N 15.683309 14.239288 13.681913 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815112 15.415076 12 C 1.322300 2.200081 1.340816 7.197104 14.605379 13 C 3.609925 2.432665 1.452857 4.910625 12.367677 14 C 4.481513 2.872435 2.438885 3.779965 11.382649 15 C 4.929219 3.741284 3.288780 3.587619 10.943391 16 C 5.553505 4.228404 4.209023 3.992868 11.062777 17 C 6.158071 5.194240 5.153932 4.760763 11.236723 18 C 6.438794 5.870789 5.529512 5.005427 11.054981 19 C 5.688285 5.371807 4.760349 4.974359 11.293922 20 C 4.773330 4.274059 3.541531 4.482599 11.393610 21 C 5.782195 4.334908 3.762779 2.408298 9.953454 22 C 7.086915 5.395310 5.048080 1.301417 8.877357 23 C 9.194627 7.255800 7.183832 2.306760 7.768979 24 C 9.303118 7.567964 7.258057 1.376907 6.866135 25 C 10.630410 8.981437 8.587109 2.459074 5.390406 26 C 11.808291 10.040077 9.744801 3.736849 4.831879 27 C 13.042195 11.342398 10.981894 4.876311 3.509264 28 C 13.216858 11.692513 11.194051 5.074426 2.595252 29 C 12.183995 10.806029 10.209684 4.228680 3.510613 30 C 10.857537 9.432649 8.869857 2.845150 4.833406 31 C 14.575516 13.098803 12.564720 6.476458 1.159755 32 H 2.150321 2.100299 3.131170 8.566753 16.166482 33 H 2.149884 3.228152 2.129233 7.344512 14.527654 34 H 5.853192 4.203181 4.460209 4.106156 11.182358 35 H 7.479662 6.953240 6.611681 5.421521 10.748773 36 H 6.033216 4.881986 4.038736 2.569383 9.724381 37 H 10.054823 8.033808 8.076883 3.349518 7.731844 38 H 11.850962 9.952675 9.787218 4.090811 5.633324 39 H 13.952028 12.179347 11.880545 5.838952 3.490690 40 H 12.500487 11.281372 10.589215 4.861725 3.493137 41 H 10.081110 8.808343 8.150733 2.477878 5.650070 42 H 3.933009 3.307388 2.068199 4.962134 12.158547 43 H 4.154896 2.792871 2.084976 5.128218 12.475189 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537594 0.000000 14 C 4.057804 3.615140 1.517752 0.000000 15 C 4.665119 4.126080 2.690408 1.569577 0.000000 16 C 5.054338 5.045613 3.894914 2.590703 1.480374 17 C 5.792037 5.752507 4.993727 3.828186 2.452385 18 C 6.371360 5.898908 5.311700 4.372464 2.813406 19 C 5.845645 4.983845 4.515362 3.891365 2.431948 20 C 4.893558 3.915302 3.184487 2.685755 1.470507 21 C 5.480910 4.795791 2.598838 1.469956 1.583599 22 C 6.613142 6.179071 3.885573 2.621547 2.680584 23 C 8.507390 8.409096 6.088380 4.795004 4.887525 24 C 8.799011 8.383117 6.045438 4.836617 4.720235 25 C 10.198407 9.654524 7.327711 6.190905 5.948867 26 C 11.285726 10.871164 8.492763 7.334805 7.188448 27 C 12.577084 12.064235 9.701466 8.585640 8.356042 28 C 12.885312 12.174724 9.894699 8.853114 8.478016 29 C 11.953531 11.108876 8.921405 7.939128 7.463974 30 C 10.589494 9.805581 7.594215 6.569976 6.133688 31 C 14.281632 13.511538 11.255703 10.248152 9.833350 32 H 1.080193 3.135937 4.463112 4.874483 5.434480 33 H 3.149947 1.079563 2.877023 4.063628 4.431881 34 H 5.117939 5.456187 4.160518 2.759677 2.220106 35 H 7.433649 6.950205 6.347366 5.370234 3.804047 36 H 5.954832 4.895088 2.757275 2.179012 2.211791 37 H 9.280664 9.332883 7.031753 5.736358 5.864529 38 H 11.217912 10.982650 8.579410 7.389063 7.384385 39 H 13.429651 12.999798 10.607468 9.477845 9.305278 40 H 12.378382 11.390160 9.314896 8.419286 7.845122 41 H 9.912732 9.000469 6.897936 5.947636 5.404902 42 H 4.145197 2.666202 1.086450 2.176198 2.903672 43 H 3.903791 3.175363 1.093047 2.120813 3.559834 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770734 2.379687 1.349505 0.000000 20 C 2.440749 2.731049 2.351352 1.335196 0.000000 21 C 2.639736 3.731206 4.051677 3.634802 2.644963 22 C 3.101242 4.133172 4.636605 4.574350 3.861515 23 C 4.748680 5.587726 6.304110 6.610842 6.126782 24 C 4.820612 5.534803 5.942046 6.128624 5.730800 25 C 6.057960 6.586174 6.798635 7.010548 6.774646 26 C 7.172778 7.701363 8.023802 8.331799 8.101825 27 C 8.361946 8.778707 8.965409 9.276348 9.148153 28 C 8.594910 8.893740 8.852321 9.085088 9.063468 29 C 7.698808 7.957250 7.766929 7.897480 7.906140 30 C 6.390274 6.753592 6.663970 6.770670 6.674839 31 C 9.951888 10.174512 10.047425 10.284453 10.336628 32 H 5.584070 6.248933 6.956156 6.584513 5.737143 33 H 5.523362 6.140133 6.039580 4.948751 3.931279 34 H 1.082030 2.111658 3.398284 3.852578 3.429413 35 H 3.306666 2.186946 1.088400 2.159651 3.326932 36 H 3.479174 4.384182 4.366749 3.691857 2.712018 37 H 5.576877 6.360726 7.164739 7.577310 7.136770 38 H 7.271062 7.890287 8.394309 8.754685 8.444487 39 H 9.246322 9.672999 9.930971 10.292249 10.156025 40 H 8.159585 8.315263 7.938254 7.993782 8.096938 41 H 5.799187 6.123795 5.879599 5.861460 5.785058 42 H 4.303933 5.246190 5.267679 4.263363 2.959869 43 H 4.681602 5.881405 6.294674 5.548313 4.218425 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540012 1.475885 0.000000 26 C 6.093397 4.721549 3.030111 2.508630 1.400382 27 C 7.278539 5.973941 4.411368 3.779826 2.421907 28 C 7.449888 6.309357 5.210816 4.270904 2.795154 29 C 6.489519 5.520477 4.950542 3.764978 2.421746 30 C 5.130017 4.135593 3.768225 2.485830 1.399849 31 C 8.828072 7.727499 6.622267 5.706386 4.230651 32 H 6.306799 7.326950 9.050530 9.462736 10.891041 33 H 5.012066 6.463526 8.798370 8.610856 9.787092 34 H 2.964113 3.082733 4.318838 4.694245 6.024121 35 H 4.879193 5.269249 6.686456 6.235591 6.900125 36 H 1.085153 2.128072 4.478494 3.909078 4.945373 37 H 4.932031 3.482942 1.080072 2.210753 2.943493 38 H 6.288639 4.841098 2.739093 2.738035 2.162194 39 H 8.220134 6.866031 5.073354 4.653929 3.404737 40 H 6.950215 6.156213 5.889924 4.632596 3.404626 41 H 4.479536 3.740982 4.033409 2.677372 2.146821 42 H 2.758501 4.154250 6.488572 6.216926 7.366923 43 H 3.075843 4.110072 6.089246 6.142221 7.426999 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920410 13.238160 13.615097 12.733363 11.359468 33 H 11.057741 12.182154 12.177357 11.042193 9.794326 34 H 6.994767 8.256956 8.663585 7.911308 6.584058 35 H 8.078797 8.898834 8.693150 7.617564 6.647435 36 H 6.249348 7.317698 7.317619 6.245715 4.958554 37 H 2.924276 4.254501 5.284140 5.303615 4.303890 38 H 1.084380 2.131482 3.384946 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609839 9.729641 9.773446 8.703624 7.437238 43 H 8.496282 9.720374 9.999819 9.115099 7.800411 31 32 33 34 35 31 C 0.000000 32 H 15.024432 0.000000 33 H 13.466160 4.165298 0.000000 34 H 10.051943 5.513873 6.078172 0.000000 35 H 9.798453 7.985838 7.036756 4.190486 0.000000 36 H 8.635297 6.878205 4.878369 3.973542 5.126632 37 H 6.624226 9.745084 9.776397 5.020600 7.487383 38 H 4.583604 11.783131 11.263379 6.933086 8.520485 39 H 2.674758 14.053472 13.154437 9.060937 9.851883 40 H 2.675944 13.200026 11.229105 8.494963 7.712074 41 H 4.597454 10.727470 8.922334 6.146804 5.894487 42 H 11.080959 5.194393 2.573179 4.780664 6.249047 43 H 11.362353 4.810600 3.530632 4.759371 7.313352 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588352 2.281586 0.000000 39 H 8.308008 4.708997 2.455021 0.000000 40 H 6.575936 6.321258 4.955649 4.301348 0.000000 41 H 4.178257 4.774439 4.294951 4.954973 2.477011 42 H 2.494203 7.495645 8.824416 10.685726 8.980911 43 H 3.216652 6.968734 8.502620 10.572988 9.570412 41 42 43 41 H 0.000000 42 H 6.641623 0.000000 43 H 7.199656 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248745 0.0642518 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8914595141 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8573424247 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000027 -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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2681. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2864 1719. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2681. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2504 1730. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001549 -0.000000264 0.000000063 2 9 -0.000000222 -0.000002298 -0.000000156 3 9 -0.000001361 0.000001030 0.000000025 4 8 0.000001360 0.000000575 0.000000131 5 1 0.000001531 0.000000591 0.000000102 6 7 0.000000211 0.000001765 -0.000000015 7 7 0.000001367 0.000001317 0.000000159 8 7 0.000000367 0.000001644 0.000000198 9 7 0.000000019 -0.000000008 -0.000000010 10 7 -0.000001472 -0.000001372 -0.000000076 11 6 0.000001008 0.000001308 0.000000097 12 6 -0.000000114 0.000001987 0.000000231 13 6 0.000000375 0.000001757 0.000000085 14 6 0.000000483 0.000000875 0.000000080 15 6 -0.000000288 0.000000068 -0.000000087 16 6 0.000000144 -0.000000805 0.000000006 17 6 -0.000000435 -0.000001366 -0.000000100 18 6 -0.000001547 -0.000001420 -0.000000130 19 6 -0.000001659 -0.000000320 -0.000000139 20 6 -0.000000949 0.000000176 -0.000000065 21 6 0.000000090 0.000000539 0.000000039 22 6 0.000000411 0.000000124 -0.000000007 23 6 0.000001301 -0.000000640 0.000000046 24 6 0.000000485 -0.000000446 0.000000042 25 6 0.000000073 -0.000000654 -0.000000026 26 6 0.000000605 -0.000000960 0.000000014 27 6 0.000000229 -0.000001027 0.000000005 28 6 -0.000000745 -0.000000996 -0.000000002 29 6 -0.000001309 -0.000000786 -0.000000031 30 6 -0.000000872 -0.000000502 -0.000000062 31 6 -0.000001049 -0.000001368 -0.000000442 32 1 0.000001522 0.000001066 0.000000142 33 1 -0.000000703 0.000002388 0.000000070 34 1 0.000000785 -0.000000932 0.000000000 35 1 -0.000001819 -0.000001817 -0.000000211 36 1 -0.000000467 0.000001021 0.000000018 37 1 0.000001823 -0.000001022 0.000000080 38 1 0.000001325 -0.000001064 0.000000036 39 1 0.000000633 -0.000001405 -0.000000040 40 1 -0.000001959 -0.000000651 -0.000000186 41 1 -0.000001247 -0.000000277 -0.000000110 42 1 -0.000000321 0.000001971 0.000000079 43 1 0.000000843 0.000002199 0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002388 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 0.000000255 RMS 0.000000060 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 32 33 44 48 DE= 4.55D-12 DEPred=-2.55D-11 R=-1.79D-01 Trust test=-1.79D-01 RLast= 7.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00178 0.00214 0.00298 0.00562 0.01006 Eigenvalues --- 0.01235 0.01418 0.01464 0.01572 0.01802 Eigenvalues --- 0.01861 0.01872 0.01915 0.01988 0.02069 Eigenvalues --- 0.02086 0.02106 0.02150 0.02158 0.02188 Eigenvalues --- 0.02201 0.02211 0.02220 0.02235 0.02372 Eigenvalues --- 0.02403 0.02519 0.02540 0.02551 0.02651 Eigenvalues --- 0.02791 0.03499 0.04534 0.05263 0.05534 Eigenvalues --- 0.05757 0.05864 0.06507 0.06850 0.06976 Eigenvalues --- 0.07455 0.08185 0.09202 0.10148 0.12231 Eigenvalues --- 0.13210 0.14371 0.15709 0.15821 0.15904 Eigenvalues --- 0.15985 0.15991 0.16002 0.16009 0.16115 Eigenvalues --- 0.16446 0.17509 0.19155 0.19958 0.20639 Eigenvalues --- 0.21996 0.22385 0.22882 0.23142 0.23708 Eigenvalues --- 0.23926 0.24179 0.24568 0.24609 0.24998 Eigenvalues --- 0.25026 0.25186 0.25973 0.26305 0.27822 Eigenvalues --- 0.29626 0.29863 0.30203 0.30844 0.32179 Eigenvalues --- 0.33209 0.34222 0.34368 0.34841 0.34947 Eigenvalues --- 0.35038 0.35210 0.35280 0.35358 0.35414 Eigenvalues --- 0.35429 0.35446 0.35594 0.35761 0.35867 Eigenvalues --- 0.35993 0.36099 0.37082 0.40427 0.42092 Eigenvalues --- 0.42521 0.43292 0.44218 0.45813 0.46488 Eigenvalues --- 0.46594 0.47889 0.48117 0.49054 0.49826 Eigenvalues --- 0.50555 0.50918 0.51739 0.52270 0.53512 Eigenvalues --- 0.54065 0.56292 0.56596 0.57830 0.60432 Eigenvalues --- 0.64194 0.68839 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-7.69171352D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78412579D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004812 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 0.00000 -0.00000 -0.00000 3.29316 R2 3.24034 0.00000 0.00000 0.00000 0.00000 3.24035 R3 2.53644 0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 -0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 -0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 -0.00000 0.00000 -0.00000 -0.00000 2.55981 R8 2.49879 0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 -0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 -0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 -0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 -0.00000 0.00000 0.00000 0.00000 2.45932 R14 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 0.00000 0.00000 0.00000 0.00000 2.04127 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 -0.00000 0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 -0.00000 0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 -0.00000 0.00000 0.00000 0.00000 2.96607 R22 2.77781 -0.00000 0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 -0.00000 0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 -0.00000 0.00000 0.00000 0.00000 2.77886 R25 2.99257 0.00000 0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R27 2.04474 -0.00000 0.00000 0.00000 0.00000 2.04474 R28 2.73954 -0.00000 0.00000 -0.00000 -0.00000 2.73954 R29 2.55020 0.00000 0.00000 0.00000 0.00000 2.55020 R30 2.05678 -0.00000 0.00000 0.00000 0.00000 2.05678 R31 2.52315 0.00000 0.00000 -0.00000 -0.00000 2.52315 R32 2.79137 -0.00000 0.00000 -0.00000 -0.00000 2.79137 R33 2.05064 -0.00000 0.00000 0.00000 0.00000 2.05064 R34 2.58389 0.00000 0.00000 -0.00000 -0.00000 2.58389 R35 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R36 2.78902 -0.00000 0.00000 -0.00000 -0.00000 2.78902 R37 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R38 2.64533 -0.00000 0.00000 0.00000 0.00000 2.64533 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R41 2.64485 -0.00000 0.00000 0.00000 0.00000 2.64485 R42 2.04842 -0.00000 0.00000 0.00000 0.00000 2.04842 R43 2.64369 -0.00000 0.00000 0.00000 0.00000 2.64369 R44 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 R47 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.55370 0.00000 0.00000 0.00000 0.00000 1.55370 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86580 A3 1.79392 -0.00000 0.00000 0.00000 0.00000 1.79392 A4 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A5 1.90961 -0.00000 0.00000 -0.00000 -0.00000 1.90961 A6 2.09550 0.00000 0.00000 -0.00000 -0.00000 2.09550 A7 2.27783 0.00000 0.00000 0.00000 0.00000 2.27784 A8 1.94999 0.00000 0.00000 -0.00000 -0.00000 1.94999 A9 2.00108 -0.00000 0.00000 -0.00000 -0.00000 2.00107 A10 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A11 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A12 1.92690 0.00000 0.00000 -0.00000 -0.00000 1.92690 A13 2.21214 -0.00000 0.00000 -0.00000 -0.00000 2.21214 A14 2.14415 0.00000 0.00000 0.00000 0.00000 2.14415 A15 1.92601 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A16 1.88853 0.00000 0.00000 0.00000 0.00000 1.88854 A17 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A18 1.96016 -0.00000 0.00000 -0.00000 -0.00000 1.96016 A19 1.87680 0.00000 0.00000 0.00000 0.00000 1.87680 A20 1.90688 -0.00000 0.00000 -0.00000 -0.00000 1.90688 A21 1.97487 0.00000 0.00000 0.00000 0.00000 1.97487 A22 2.00859 0.00000 0.00000 -0.00000 -0.00000 2.00859 A23 2.00633 0.00000 0.00000 -0.00000 -0.00000 2.00633 A24 2.11608 -0.00000 0.00000 0.00000 0.00000 2.11609 A25 2.10962 -0.00000 0.00000 -0.00000 -0.00000 2.10962 A26 2.02926 0.00000 0.00000 0.00000 0.00000 2.02926 A27 2.16578 -0.00000 0.00000 0.00000 0.00000 2.16578 A28 1.94794 0.00000 0.00000 0.00000 0.00000 1.94794 A29 2.07592 0.00000 0.00000 -0.00000 -0.00000 2.07592 A30 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A31 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A32 2.08174 0.00000 0.00000 -0.00000 -0.00000 2.08174 A33 2.10196 -0.00000 0.00000 0.00000 0.00000 2.10196 A34 2.10946 0.00000 0.00000 0.00000 0.00000 2.10946 A35 2.07600 -0.00000 0.00000 0.00000 0.00000 2.07600 A36 2.08154 0.00000 0.00000 -0.00000 -0.00000 2.08154 A37 2.03166 0.00000 0.00000 0.00000 0.00000 2.03166 A38 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 A39 2.17064 -0.00000 0.00000 -0.00000 -0.00000 2.17064 A40 2.13431 -0.00000 0.00000 0.00000 0.00000 2.13431 A41 2.06297 -0.00000 0.00000 0.00000 0.00000 2.06297 A42 2.11820 -0.00000 0.00000 0.00000 0.00000 2.11820 A43 2.09611 0.00000 0.00000 -0.00000 -0.00000 2.09611 A44 2.19267 0.00000 0.00000 0.00000 0.00000 2.19267 A45 2.02851 -0.00000 0.00000 -0.00000 -0.00000 2.02851 A46 2.13351 0.00000 0.00000 -0.00000 -0.00000 2.13351 A47 1.92954 -0.00000 0.00000 -0.00000 -0.00000 1.92954 A48 1.94413 -0.00000 0.00000 0.00000 0.00000 1.94413 A49 1.99225 -0.00000 0.00000 0.00000 0.00000 1.99225 A50 2.19586 0.00000 0.00000 -0.00000 -0.00000 2.19586 A51 2.09498 -0.00000 0.00000 0.00000 0.00000 2.09498 A52 1.93209 -0.00000 0.00000 -0.00000 -0.00000 1.93209 A53 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A54 2.24820 0.00000 0.00000 -0.00000 -0.00000 2.24820 A55 1.99670 -0.00000 0.00000 0.00000 0.00000 1.99670 A56 2.07765 -0.00000 0.00000 0.00000 0.00000 2.07765 A57 2.20879 0.00000 0.00000 -0.00000 -0.00000 2.20879 A58 2.11891 0.00000 0.00000 -0.00000 -0.00000 2.11891 A59 2.08757 -0.00000 0.00000 0.00000 0.00000 2.08757 A60 2.07671 -0.00000 0.00000 0.00000 0.00000 2.07671 A61 2.10775 -0.00000 0.00000 -0.00000 -0.00000 2.10775 A62 2.10186 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 3.12197 D5 -0.84939 0.00000 0.00000 0.00003 0.00003 -0.84936 D6 1.68806 -0.00000 0.00000 0.00003 0.00003 1.68809 D7 2.91111 0.00000 0.00000 0.00003 0.00003 2.91114 D8 -0.00816 0.00000 0.00000 -0.00000 -0.00000 -0.00816 D9 3.13412 0.00000 0.00000 0.00000 0.00000 3.13412 D10 0.00732 -0.00000 0.00000 0.00000 0.00000 0.00732 D11 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13052 D12 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 D13 3.11970 0.00000 0.00000 -0.00000 -0.00000 3.11970 D14 0.00553 -0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.13673 -0.00000 0.00000 -0.00000 -0.00000 -3.13673 D16 -0.00450 0.00000 0.00000 -0.00000 -0.00000 -0.00451 D17 3.13351 -0.00000 0.00000 0.00000 0.00000 3.13351 D18 -3.12184 -0.00000 0.00000 0.00000 0.00000 -3.12184 D19 0.01617 -0.00000 0.00000 0.00000 0.00000 0.01618 D20 -0.84257 -0.00000 0.00000 -0.00004 -0.00004 -0.84261 D21 -2.99358 -0.00000 0.00000 -0.00004 -0.00004 -2.99362 D22 1.21626 -0.00000 0.00000 -0.00004 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-0.00000 -0.00000 -2.58471 D41 2.44943 -0.00000 0.00000 0.00000 0.00000 2.44943 D42 -0.10031 -0.00000 0.00000 -0.00000 -0.00000 -0.10032 D43 0.07800 0.00000 0.00000 -0.00000 -0.00000 0.07800 D44 2.67106 -0.00000 0.00000 -0.00000 -0.00000 2.67106 D45 -2.39295 -0.00000 0.00000 -0.00000 -0.00000 -2.39295 D46 0.20010 -0.00000 0.00000 -0.00000 -0.00000 0.20010 D47 -2.89968 0.00000 0.00000 -0.00000 -0.00000 -2.89968 D48 0.25884 0.00000 0.00000 0.00000 0.00000 0.25884 D49 -0.27817 0.00000 0.00000 0.00000 0.00000 -0.27817 D50 2.88034 0.00000 0.00000 0.00000 0.00000 2.88035 D51 2.27673 -0.00000 0.00000 -0.00000 -0.00000 2.27673 D52 -0.84794 -0.00000 0.00000 0.00000 0.00000 -0.84794 D53 0.06502 0.00000 0.00000 -0.00000 -0.00000 0.06501 D54 3.09160 0.00000 0.00000 0.00000 0.00000 3.09160 D55 -2.50839 -0.00000 0.00000 -0.00000 -0.00000 -2.50839 D56 0.51820 0.00000 0.00000 -0.00000 -0.00000 0.51819 D57 1.22659 -0.00000 0.00000 -0.00000 -0.00000 1.22659 D58 -2.03001 -0.00000 0.00000 0.00000 0.00000 -2.03001 D59 -0.22249 0.00000 0.00000 -0.00000 -0.00000 -0.22249 D60 -2.56454 0.00000 0.00000 -0.00000 -0.00000 -2.56454 D61 2.28300 0.00000 0.00000 -0.00000 -0.00000 2.28300 D62 -0.05905 0.00000 0.00000 -0.00000 -0.00000 -0.05905 D63 3.13257 -0.00000 0.00000 -0.00000 -0.00000 3.13256 D64 -0.20337 -0.00000 0.00000 -0.00000 -0.00000 -0.20337 D65 -0.02615 -0.00000 0.00000 -0.00000 -0.00000 -0.02615 D66 2.92110 -0.00000 0.00000 -0.00000 -0.00000 2.92110 D67 -2.83580 0.00000 0.00000 0.00000 0.00000 -2.83580 D68 0.48865 0.00000 0.00000 0.00000 0.00000 0.48865 D69 0.49639 0.00000 0.00000 0.00000 0.00000 0.49639 D70 -2.46235 0.00000 0.00000 0.00000 0.00000 -2.46235 D71 -0.26150 0.00000 0.00000 -0.00000 -0.00000 -0.26150 D72 2.68491 0.00000 0.00000 -0.00000 -0.00000 2.68490 D73 2.76703 0.00000 0.00000 0.00001 0.00001 2.76703 D74 -0.25585 -0.00000 0.00000 0.00000 0.00000 -0.25584 D75 -0.07128 0.00000 0.00000 0.00003 0.00003 -0.07125 D76 3.05462 -0.00000 0.00000 0.00002 0.00002 3.05464 D77 1.26039 0.00000 0.00000 0.00003 0.00003 1.26042 D78 -1.89690 0.00000 0.00000 0.00002 0.00002 -1.89688 D79 -2.68654 0.00000 0.00000 0.00003 0.00003 -2.68651 D80 0.43936 -0.00000 0.00000 0.00002 0.00002 0.43938 D81 0.00837 -0.00000 0.00000 0.00000 0.00000 0.00837 D82 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D83 -3.12118 -0.00000 0.00000 0.00000 0.00000 -3.12118 D84 0.01010 0.00000 0.00000 0.00000 0.00000 0.01011 D85 -2.95284 0.00000 0.00000 0.00006 0.00006 -2.95278 D86 0.18927 0.00000 0.00000 0.00006 0.00006 0.18933 D87 0.19949 0.00000 0.00000 0.00006 0.00006 0.19955 D88 -2.94158 0.00000 0.00000 0.00006 0.00006 -2.94153 D89 -3.13220 -0.00000 0.00000 -0.00000 -0.00000 -3.13220 D90 0.02199 -0.00000 0.00000 0.00000 0.00000 0.02199 D91 0.00888 -0.00000 0.00000 0.00000 0.00000 0.00888 D92 -3.12012 0.00000 0.00000 0.00000 0.00000 -3.12012 D93 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D94 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00643 D95 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D96 3.13567 0.00000 0.00000 -0.00000 -0.00000 3.13567 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D99 3.12443 -0.00000 0.00000 -0.00000 -0.00000 3.12442 D100 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D101 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D104 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D105 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00091 0.00000 0.00000 0.00000 0.00000 0.00092 D110 3.14149 0.00000 0.00000 0.00000 0.00000 3.14150 D111 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 0.00000 0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000275 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-4.086530D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695273 5.257325 7.294683 2 9 0 -1.100806 8.022716 3.890991 3 9 0 3.912812 9.708394 3.997509 4 8 0 3.114882 5.640140 4.848022 5 1 0 3.295271 5.419601 3.912549 6 7 0 5.250471 7.453917 0.932550 7 7 0 4.383877 6.031018 2.448335 8 7 0 4.972031 7.081486 3.069421 9 7 0 2.056576 7.510315 8.469258 10 7 0 -0.504578 9.396254 15.391900 11 6 0 4.574720 6.304160 1.169929 12 6 0 5.477626 7.916549 2.150274 13 6 0 4.954536 7.172623 4.519311 14 6 0 3.552125 6.930098 5.046565 15 6 0 2.440555 8.033183 4.940787 16 6 0 1.079873 7.561403 4.598045 17 6 0 0.133650 8.438854 4.214284 18 6 0 0.374090 9.858649 4.381643 19 6 0 1.662526 10.257998 4.341425 20 6 0 2.679093 9.399464 4.452149 21 6 0 3.098846 7.552774 6.298596 22 6 0 2.318437 6.883482 7.359215 23 6 0 1.041563 5.476946 8.864614 24 6 0 1.332558 6.725916 9.338965 25 6 0 0.939167 7.282747 10.647940 26 6 0 0.403112 6.470673 11.655040 27 6 0 0.027960 7.009326 12.875174 28 6 0 0.191224 8.379794 13.107605 29 6 0 0.732379 9.200520 12.112262 30 6 0 1.102022 8.651028 10.894647 31 6 0 -0.193590 8.942230 14.371027 32 1 0 4.213613 5.649931 0.389927 33 1 0 5.989059 8.831515 2.408597 34 1 0 0.850593 6.506724 4.674685 35 1 0 -0.454802 10.488624 4.698951 36 1 0 3.738296 8.328392 6.707349 37 1 0 0.478273 4.686890 9.339031 38 1 0 0.285286 5.404475 11.496241 39 1 0 -0.384906 6.373596 13.650024 40 1 0 0.859427 10.261563 12.294687 41 1 0 1.521689 9.280164 10.118946 42 1 0 5.338644 8.148591 4.802721 43 1 0 5.601544 6.395947 4.935129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201016 0.000000 3 F 5.966645 5.290484 0.000000 4 O 2.854468 4.936051 4.232110 0.000000 5 H 3.745018 5.109028 4.333858 0.977900 0.000000 6 N 7.611910 7.029553 4.033109 4.814712 4.103857 7 N 5.595917 6.010812 4.018076 2.742560 1.924271 8 N 5.649561 6.200019 2.980594 2.947864 2.506841 9 N 2.566346 5.584993 5.317303 4.210809 5.164209 10 N 9.356014 11.597974 12.224685 11.763598 12.729027 11 C 6.848335 6.524508 4.474610 4.012533 3.152998 12 C 6.916835 6.805669 3.011914 4.247640 3.755401 13 C 4.689760 6.146918 2.790628 2.416791 2.488856 14 C 3.361562 4.917208 2.991579 1.376442 1.906192 15 C 3.715058 3.693700 2.421497 2.487966 2.935750 16 C 3.599909 2.338396 3.604963 2.809805 3.156772 17 C 4.695706 1.342226 3.992592 4.137895 4.382099 18 C 5.603884 2.405558 3.562680 5.052254 5.334651 19 C 5.807714 3.582650 2.341821 4.867298 5.124440 20 C 5.119103 4.061769 1.350629 3.805148 4.063269 21 C 2.869023 4.863588 3.256415 2.400540 3.206593 22 C 1.742666 5.001766 4.671534 2.913128 3.869969 23 C 1.714717 5.983947 7.059599 4.523085 5.441088 24 C 2.543111 6.106010 6.639581 4.952187 5.916476 25 C 3.989783 7.096859 7.678188 6.408662 7.374825 26 C 4.706868 8.059222 9.024334 7.374210 8.331597 27 C 6.082050 9.111346 10.059324 8.708555 9.671153 28 C 6.767721 9.313583 9.930219 9.180098 10.146276 29 C 6.299605 8.505121 8.730539 8.433375 9.386110 30 C 4.982862 7.368747 7.522572 7.048314 8.000135 31 C 8.198840 10.559342 11.182997 10.608365 11.574145 32 H 7.360151 6.791951 5.438405 4.591505 3.647638 33 H 7.421945 7.288198 2.757600 4.939288 4.599948 34 H 3.023057 2.592366 4.481790 2.430642 2.781932 35 H 6.223113 2.674103 4.491862 6.022679 6.354249 36 H 3.735018 5.607336 3.045997 3.327528 4.058109 37 H 2.446599 6.580453 8.095889 5.294294 6.157845 38 H 4.434276 8.161879 9.376228 7.229175 8.159205 39 H 6.779644 9.923247 11.079815 9.500616 10.453336 40 H 7.123278 8.914990 8.858460 9.049721 9.981892 41 H 4.918316 6.873578 6.585806 6.600809 7.521230 42 H 5.276689 6.504891 2.261493 3.352536 3.523516 43 H 4.703499 6.975536 3.834483 2.600446 2.705146 6 7 8 9 10 6 N 0.000000 7 N 2.252383 0.000000 8 N 2.186881 1.354679 0.000000 9 N 8.185726 6.622399 6.151586 0.000000 10 N 15.683305 14.239301 13.681918 7.618349 0.000000 11 C 1.354596 1.321116 2.090493 7.815118 15.415082 12 C 1.322301 2.200081 1.340816 7.197095 14.605374 13 C 3.609925 2.432664 1.452857 4.910630 12.367686 14 C 4.481505 2.872448 2.438883 3.779966 11.382650 15 C 4.929212 3.741321 3.288785 3.587609 10.943378 16 C 5.553493 4.228449 4.209027 3.992850 11.062751 17 C 6.158062 5.194294 5.153939 4.760739 11.236683 18 C 6.438794 5.870846 5.529523 5.005400 11.054937 19 C 5.688290 5.371862 4.760362 4.974339 11.293890 20 C 4.773333 4.274107 3.541543 4.482586 11.393591 21 C 5.782189 4.334924 3.762779 2.408299 9.953454 22 C 7.086906 5.395321 5.048079 1.301417 8.877356 23 C 9.194615 7.255805 7.183828 2.306761 7.768976 24 C 9.303109 7.567973 7.258056 1.376907 6.866134 25 C 10.630402 8.981447 8.587110 2.459074 5.390405 26 C 11.808278 10.040080 9.744792 3.736844 4.831878 27 C 13.042184 11.342402 10.981887 4.876307 3.509263 28 C 13.216853 11.692525 11.194055 5.074426 2.595252 29 C 12.183995 10.806048 10.209698 4.228684 3.510612 30 C 10.857536 9.432668 8.869871 2.845156 4.833405 31 C 14.575511 13.098815 12.564725 6.476458 1.159755 32 H 2.150321 2.100300 3.131171 8.566763 16.166491 33 H 2.149884 3.228153 2.129234 7.344495 14.527643 34 H 5.853176 4.203217 4.460210 4.106139 11.182333 35 H 7.479663 6.953297 6.611692 5.421490 10.748716 36 H 6.033215 4.881998 4.038737 2.569388 9.724389 37 H 10.054811 8.033811 8.076878 3.349518 7.731839 38 H 11.850942 9.952669 9.787198 4.090801 5.633325 39 H 13.952014 12.179347 11.880532 5.838947 3.490690 40 H 12.500491 11.281397 10.589237 4.861732 3.493136 41 H 10.081114 8.808368 8.150757 2.477890 5.650069 42 H 3.933010 3.307390 2.068200 4.962143 12.158561 43 H 4.154900 2.792854 2.084975 5.128224 12.475200 11 12 13 14 15 11 C 0.000000 12 C 2.091916 0.000000 13 C 3.480926 2.537594 0.000000 14 C 4.057808 3.615127 1.517752 0.000000 15 C 4.665142 4.126059 2.690410 1.569577 0.000000 16 C 5.054364 5.045587 3.894915 2.590704 1.480373 17 C 5.792074 5.752480 4.993729 3.828187 2.452385 18 C 6.371404 5.898885 5.311702 4.372464 2.813405 19 C 5.845690 4.983825 4.515364 3.891366 2.431947 20 C 4.893596 3.915285 3.184490 2.685756 1.470508 21 C 5.480919 4.795780 2.598837 1.469956 1.583599 22 C 6.613145 6.179059 3.885573 2.621547 2.680582 23 C 8.507388 8.409083 6.088377 4.795004 4.887529 24 C 8.799013 8.383107 6.045439 4.836617 4.720230 25 C 10.198411 9.654515 7.327715 6.190906 5.948859 26 C 11.285725 10.871146 8.492751 7.334800 7.188449 27 C 12.577085 12.064220 9.701457 8.585636 8.356040 28 C 12.885318 12.174718 9.894706 8.853115 8.478004 29 C 11.953541 11.108877 8.921428 7.939134 7.463953 30 C 10.589503 9.805582 7.594239 6.569982 6.133666 31 C 14.281638 13.511533 11.255711 10.248153 9.833337 32 H 1.080193 3.135939 4.463112 4.874492 5.434515 33 H 3.149948 1.079563 2.877025 4.063608 4.431839 34 H 5.117956 5.456161 4.160518 2.759677 2.220106 35 H 7.433695 6.950182 6.347367 5.370234 3.804047 36 H 5.954842 4.895081 2.757273 2.179011 2.211791 37 H 9.280661 9.332870 7.031749 5.736358 5.864535 38 H 11.217905 10.982623 8.579382 7.389051 7.384393 39 H 13.429649 12.999778 10.607450 9.477838 9.305282 40 H 12.378396 11.390170 9.314931 8.419296 7.845093 41 H 9.912744 9.000479 6.897976 5.947649 5.404868 42 H 4.145200 2.666202 1.086450 2.176198 2.903670 43 H 3.903783 3.175375 1.093046 2.120814 3.559835 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770734 2.379687 1.349505 0.000000 20 C 2.440750 2.731049 2.351353 1.335196 0.000000 21 C 2.639735 3.731205 4.051675 3.634800 2.644962 22 C 3.101238 4.133168 4.636599 4.574346 3.861512 23 C 4.748688 5.587735 6.304116 6.610847 6.126785 24 C 4.820602 5.534789 5.942030 6.128612 5.730793 25 C 6.057943 6.586150 6.798608 7.010528 6.774634 26 C 7.172787 7.701376 8.023810 8.331801 8.101823 27 C 8.361948 8.778710 8.965408 9.276344 9.148149 28 C 8.594887 8.893704 8.852281 9.085059 9.063451 29 C 7.698761 7.957177 7.766851 7.897426 7.906112 30 C 6.390225 6.753519 6.663892 6.770616 6.674811 31 C 9.951863 10.174473 10.047382 10.284422 10.336610 32 H 5.584112 6.248992 6.956223 6.584577 5.737194 33 H 5.523312 6.140073 6.039519 4.948693 3.931227 34 H 1.082030 2.111659 3.398283 3.852577 3.429414 35 H 3.306665 2.186946 1.088400 2.159651 3.326932 36 H 3.479173 4.384181 4.366747 3.691855 2.712016 37 H 5.576889 6.360741 7.164750 7.577319 7.136776 38 H 7.271094 7.890333 8.394347 8.754706 8.444494 39 H 9.246339 9.673023 9.930990 10.292258 10.156026 40 H 8.159519 8.315163 7.938146 7.993707 8.096901 41 H 5.799111 6.123682 5.879479 5.861377 5.785015 42 H 4.303930 5.246187 5.267676 4.263360 2.959865 43 H 4.681605 5.881408 6.294675 5.548314 4.218425 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889206 2.423835 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540011 1.475884 0.000000 26 C 6.093391 4.721545 3.030114 2.508629 1.400381 27 C 7.278534 5.973937 4.411369 3.779825 2.421906 28 C 7.449888 6.309356 5.210813 4.270902 2.795153 29 C 6.489525 5.520480 4.950537 3.764978 2.421746 30 C 5.130025 4.135597 3.768220 2.485830 1.399849 31 C 8.828072 7.727498 6.622264 5.706385 4.230650 32 H 6.306813 7.326958 9.050533 9.462742 10.891048 33 H 5.012046 6.463507 8.798352 8.610839 9.787077 34 H 2.964111 3.082729 4.318845 4.694235 6.024105 35 H 4.879190 5.269242 6.686462 6.235571 6.900092 36 H 1.085153 2.128073 4.478493 3.909080 4.945377 37 H 4.932032 3.482943 1.080072 2.210753 2.943491 38 H 6.288626 4.841089 2.739100 2.738033 2.162194 39 H 8.220126 6.866026 5.073356 4.653928 3.404737 40 H 6.950225 6.156218 5.889918 4.632596 3.404626 41 H 4.479550 3.740990 4.033403 2.677373 2.146821 42 H 2.758502 4.154253 6.488572 6.216932 7.366931 43 H 3.075840 4.110070 6.089240 6.142222 7.427004 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424784 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386060 0.000000 31 C 3.720381 2.454135 1.435497 2.454822 3.721374 32 H 11.920415 13.238166 13.615106 12.733374 11.359477 33 H 11.057716 12.182131 12.177345 11.042190 9.794323 34 H 6.994776 8.256959 8.663562 7.911262 6.584010 35 H 8.078806 8.898832 8.693100 7.617466 6.647339 36 H 6.249337 7.317691 7.317625 6.245737 4.958579 37 H 2.924283 4.254504 5.284136 5.303606 4.303881 38 H 1.084380 2.131483 3.384947 3.871606 3.401335 39 H 2.147174 1.083975 2.156612 3.406544 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871012 3.393065 2.145382 1.083350 42 H 8.609829 9.729635 9.773459 8.703656 7.437270 43 H 8.496263 9.720360 9.999829 9.115132 7.800445 31 32 33 34 35 31 C 0.000000 32 H 15.024441 0.000000 33 H 13.466148 4.165299 0.000000 34 H 10.051918 5.513905 6.078128 0.000000 35 H 9.798399 7.985909 7.036694 4.190486 0.000000 36 H 8.635305 6.878219 4.878354 3.973541 5.126629 37 H 6.624221 9.745084 9.776379 5.020612 7.487395 38 H 4.583604 11.783132 11.263343 6.933120 8.520531 39 H 2.674758 14.053477 13.154409 9.060954 9.851906 40 H 2.675944 13.200039 11.229111 8.494900 7.711936 41 H 4.597453 10.727481 8.922340 6.146732 5.894339 42 H 11.080973 5.194396 2.573180 4.780662 6.249043 43 H 11.362363 4.810588 3.530655 4.759374 7.313352 36 37 38 39 40 36 H 0.000000 37 H 5.551039 0.000000 38 H 6.588327 2.281606 0.000000 39 H 8.307994 4.709004 2.455022 0.000000 40 H 6.575970 6.321247 4.955650 4.301348 0.000000 41 H 4.178302 4.774427 4.294951 4.954973 2.477011 42 H 2.494203 7.495645 8.824387 10.685710 8.980957 43 H 3.216645 6.968725 8.502576 10.572959 9.570462 41 42 43 41 H 0.000000 42 H 6.641675 0.000000 43 H 7.199714 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248745 0.0642520 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8913559281 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8572388426 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000056 0.000048 -0.000030 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2291. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3339 1232. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3196. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 2498 1751. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001394 -0.000000581 0.000000061 2 9 -0.000000164 -0.000002297 -0.000000004 3 9 -0.000001203 0.000000967 -0.000000141 4 8 0.000001602 0.000000537 -0.000000066 5 1 0.000001461 0.000000768 0.000000303 6 7 0.000000540 0.000002243 -0.000000200 7 7 0.000000741 0.000001174 0.000000341 8 7 0.000000639 0.000001490 -0.000000299 9 7 0.000000113 0.000000032 0.000000167 10 7 -0.000001488 -0.000001375 -0.000000141 11 6 0.000001255 0.000001554 0.000000852 12 6 -0.000000131 0.000001645 -0.000000241 13 6 0.000000204 0.000001881 0.000000002 14 6 0.000000046 0.000000297 0.000000310 15 6 0.000000176 0.000000488 -0.000000236 16 6 -0.000000047 -0.000000771 0.000000028 17 6 -0.000000532 -0.000001768 -0.000000196 18 6 -0.000001276 -0.000001047 -0.000000242 19 6 -0.000001721 -0.000000199 -0.000000173 20 6 -0.000001368 -0.000000066 0.000000235 21 6 0.000000125 0.000000729 0.000000031 22 6 0.000000411 0.000000088 0.000000173 23 6 0.000001504 -0.000000555 -0.000000131 24 6 0.000000494 -0.000000440 0.000000041 25 6 0.000000051 -0.000000539 -0.000000063 26 6 0.000000725 -0.000001002 -0.000000171 27 6 0.000000090 -0.000001036 0.000000106 28 6 -0.000000705 -0.000001159 -0.000000207 29 6 -0.000001189 -0.000000593 -0.000000017 30 6 -0.000000887 -0.000000767 -0.000000182 31 6 -0.000001183 -0.000001217 0.000000012 32 1 0.000001461 0.000001140 0.000000183 33 1 -0.000000640 0.000002258 0.000000082 34 1 0.000000829 -0.000000992 -0.000000079 35 1 -0.000001875 -0.000001886 -0.000000199 36 1 -0.000000592 0.000001088 0.000000066 37 1 0.000001839 -0.000000961 0.000000038 38 1 0.000001269 -0.000001010 0.000000016 39 1 0.000000536 -0.000001359 -0.000000041 40 1 -0.000001921 -0.000000681 -0.000000120 41 1 -0.000001157 -0.000000300 -0.000000117 42 1 -0.000000282 0.000002086 0.000000067 43 1 0.000000855 0.000002135 0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002297 RMS 0.000000931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000527 RMS 0.000000117 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 23 33 41 44 49 DE= 2.23D-11 DEPred=-4.09D-11 R=-5.45D-01 Trust test=-5.45D-01 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00155 0.00192 0.00315 0.00606 0.01037 Eigenvalues --- 0.01195 0.01412 0.01443 0.01584 0.01800 Eigenvalues --- 0.01869 0.01870 0.01923 0.02013 0.02062 Eigenvalues --- 0.02084 0.02107 0.02150 0.02160 0.02192 Eigenvalues --- 0.02201 0.02211 0.02227 0.02240 0.02367 Eigenvalues --- 0.02407 0.02525 0.02545 0.02561 0.02658 Eigenvalues --- 0.02812 0.03507 0.04674 0.05261 0.05522 Eigenvalues --- 0.05772 0.05834 0.06502 0.06893 0.07108 Eigenvalues --- 0.07407 0.08181 0.09221 0.10211 0.12135 Eigenvalues --- 0.13199 0.14417 0.15677 0.15819 0.15906 Eigenvalues --- 0.15978 0.15991 0.16002 0.16010 0.16112 Eigenvalues --- 0.16510 0.17559 0.19120 0.19899 0.20607 Eigenvalues --- 0.21967 0.22336 0.22843 0.23100 0.23715 Eigenvalues --- 0.23919 0.24173 0.24556 0.24631 0.24988 Eigenvalues --- 0.25033 0.25130 0.25972 0.26383 0.27642 Eigenvalues --- 0.29583 0.30102 0.30204 0.31013 0.32218 Eigenvalues --- 0.33204 0.34149 0.34366 0.34884 0.34934 Eigenvalues --- 0.35045 0.35210 0.35283 0.35356 0.35408 Eigenvalues --- 0.35420 0.35438 0.35587 0.35763 0.35891 Eigenvalues --- 0.35995 0.36112 0.37006 0.40397 0.42102 Eigenvalues --- 0.42517 0.43179 0.44195 0.45819 0.46558 Eigenvalues --- 0.46655 0.47985 0.48527 0.49112 0.49814 Eigenvalues --- 0.50363 0.50929 0.51760 0.52262 0.53493 Eigenvalues --- 0.54107 0.56249 0.56589 0.57830 0.60484 Eigenvalues --- 0.64190 0.68750 1.28338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.63194130D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46779 0.53221 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002358 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24035 -0.00000 -0.00000 -0.00000 -0.00000 3.24035 R3 2.53644 -0.00000 -0.00000 0.00000 -0.00000 2.53644 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 -0.00000 -0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 -0.00000 -0.00000 -0.00000 -0.00000 2.60110 R7 2.55981 0.00000 0.00000 0.00000 0.00000 2.55982 R8 2.49879 -0.00000 -0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 -0.00000 -0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 -0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 0.00000 -0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 0.00000 -0.00000 0.00000 0.00000 2.45932 R14 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 0.00000 0.00000 0.00000 0.00000 2.19162 R16 2.04127 -0.00000 -0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 0.00000 0.00000 0.00000 0.00000 2.86814 R19 2.05309 0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 0.00000 0.00000 -0.00000 0.00000 2.06556 R21 2.96607 -0.00000 -0.00000 -0.00000 -0.00000 2.96607 R22 2.77781 0.00000 0.00000 -0.00000 0.00000 2.77781 R23 2.79750 0.00000 0.00000 -0.00000 0.00000 2.79750 R24 2.77886 -0.00000 -0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 0.00000 0.00000 0.00000 0.00000 2.99257 R26 2.54414 -0.00000 -0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 0.00000 -0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 0.00000 0.00000 -0.00000 0.00000 2.73954 R29 2.55020 0.00000 -0.00000 0.00000 0.00000 2.55020 R30 2.05678 -0.00000 -0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 0.00000 0.00000 0.00000 0.00000 2.52315 R32 2.79137 0.00000 0.00000 0.00000 0.00000 2.79137 R33 2.05064 -0.00000 -0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 -0.00000 0.00000 -0.00000 0.00000 2.58389 R35 2.04104 -0.00000 -0.00000 -0.00000 -0.00000 2.04104 R36 2.78902 0.00000 0.00000 -0.00000 0.00000 2.78902 R37 2.64634 -0.00000 0.00000 -0.00000 0.00000 2.64634 R38 2.64533 -0.00000 -0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04918 -0.00000 -0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 -0.00000 -0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 -0.00000 -0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 0.00000 -0.00000 -0.00000 -0.00000 2.64369 R44 2.71270 0.00000 0.00000 -0.00000 0.00000 2.71270 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.55370 -0.00000 -0.00000 -0.00000 -0.00000 1.55370 A2 1.86580 -0.00000 -0.00000 -0.00000 -0.00000 1.86580 A3 1.79392 -0.00000 -0.00000 -0.00000 -0.00000 1.79392 A4 1.79324 -0.00000 -0.00000 -0.00000 -0.00000 1.79324 A5 1.90961 0.00000 0.00000 0.00000 0.00000 1.90961 A6 2.09550 -0.00000 0.00000 -0.00000 0.00000 2.09550 A7 2.27784 0.00000 -0.00000 -0.00000 -0.00000 2.27783 A8 1.94999 -0.00000 0.00000 -0.00000 0.00000 1.94999 A9 2.00107 0.00000 0.00000 0.00000 0.00000 2.00108 A10 2.15832 -0.00000 -0.00000 -0.00000 -0.00000 2.15832 A11 2.12379 -0.00000 -0.00000 -0.00000 -0.00000 2.12379 A12 1.92690 0.00000 0.00000 0.00000 0.00000 1.92690 A13 2.21214 -0.00000 0.00000 0.00000 0.00000 2.21214 A14 2.14415 -0.00000 -0.00000 -0.00000 -0.00000 2.14415 A15 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A16 1.88854 -0.00000 -0.00000 0.00000 -0.00000 1.88853 A17 1.90492 -0.00000 0.00000 -0.00000 0.00000 1.90492 A18 1.96016 0.00000 0.00000 0.00000 0.00000 1.96016 A19 1.87680 -0.00000 -0.00000 -0.00000 -0.00000 1.87680 A20 1.90688 0.00000 0.00000 0.00000 0.00000 1.90688 A21 1.97487 -0.00000 -0.00000 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-2.50839 0.00000 0.00000 -0.00000 0.00000 -2.50839 D56 0.51819 -0.00000 0.00000 -0.00000 -0.00000 0.51819 D57 1.22659 0.00000 0.00000 0.00000 0.00000 1.22659 D58 -2.03001 0.00000 -0.00000 0.00000 -0.00000 -2.03001 D59 -0.22249 -0.00000 0.00000 -0.00000 0.00000 -0.22249 D60 -2.56454 -0.00000 0.00000 0.00000 0.00000 -2.56454 D61 2.28300 -0.00000 0.00000 -0.00000 0.00000 2.28300 D62 -0.05905 -0.00000 0.00000 -0.00000 0.00000 -0.05905 D63 3.13256 0.00000 0.00000 0.00000 0.00000 3.13257 D64 -0.20337 0.00000 0.00000 -0.00000 0.00000 -0.20337 D65 -0.02615 0.00000 0.00000 0.00000 0.00000 -0.02615 D66 2.92110 0.00000 0.00000 0.00000 0.00000 2.92110 D67 -2.83580 -0.00000 -0.00000 -0.00000 -0.00000 -2.83580 D68 0.48865 -0.00000 -0.00000 -0.00000 -0.00000 0.48865 D69 0.49639 -0.00000 -0.00000 -0.00000 -0.00000 0.49639 D70 -2.46235 -0.00000 -0.00000 -0.00000 -0.00000 -2.46235 D71 -0.26150 0.00000 0.00000 0.00000 0.00000 -0.26150 D72 2.68490 -0.00000 0.00000 0.00000 0.00000 2.68491 D73 2.76703 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0.00888 0.00000 -0.00000 0.00000 0.00000 0.00888 D92 -3.12012 -0.00000 -0.00000 0.00000 -0.00000 -3.12012 D93 3.13415 -0.00000 -0.00000 -0.00000 -0.00000 3.13415 D94 -0.00643 -0.00000 -0.00000 -0.00000 -0.00000 -0.00644 D95 -0.00693 0.00000 0.00000 -0.00000 0.00000 -0.00693 D96 3.13567 -0.00000 0.00000 -0.00000 0.00000 3.13567 D97 -0.00477 -0.00000 -0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D99 3.12442 0.00000 0.00000 -0.00000 0.00000 3.12443 D100 -0.01088 0.00000 0.00000 -0.00000 0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.13954 -0.00000 -0.00000 0.00000 -0.00000 -3.13954 D103 3.13395 0.00000 0.00000 -0.00000 0.00000 3.13395 D104 -0.00421 0.00000 0.00000 -0.00000 0.00000 -0.00421 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D108 -0.00186 0.00000 0.00000 -0.00000 0.00000 -0.00186 D109 0.00092 -0.00000 -0.00000 -0.00000 -0.00000 0.00092 D110 3.14150 -0.00000 -0.00000 0.00000 -0.00000 3.14150 D111 -3.13895 -0.00000 -0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 -0.00000 0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.348342D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695269 5.257327 7.294683 2 9 0 -1.100808 8.022680 3.890984 3 9 0 3.912798 9.708391 3.997499 4 8 0 3.114894 5.640137 4.848029 5 1 0 3.295273 5.419603 3.912552 6 7 0 5.250485 7.453930 0.932554 7 7 0 4.383860 6.031042 2.448333 8 7 0 4.972032 7.081497 3.069423 9 7 0 2.056581 7.510314 8.469262 10 7 0 -0.504571 9.396259 15.391903 11 6 0 4.574712 6.304184 1.169929 12 6 0 5.477646 7.916553 2.150279 13 6 0 4.954537 7.172632 4.519313 14 6 0 3.552127 6.930098 5.046568 15 6 0 2.440551 8.033176 4.940784 16 6 0 1.079872 7.561385 4.598042 17 6 0 0.133644 8.438829 4.214275 18 6 0 0.374075 9.858626 4.381627 19 6 0 1.662509 10.257984 4.341411 20 6 0 2.679080 9.399456 4.452141 21 6 0 3.098844 7.552777 6.298597 22 6 0 2.318438 6.883483 7.359218 23 6 0 1.041561 5.476949 8.864615 24 6 0 1.332560 6.725917 9.338968 25 6 0 0.939171 7.282748 10.647944 26 6 0 0.403082 6.470682 11.655031 27 6 0 0.027931 7.009335 12.875166 28 6 0 0.191230 8.379797 13.107609 29 6 0 0.732419 9.200516 12.112278 30 6 0 1.102059 8.651022 10.894663 31 6 0 -0.193583 8.942234 14.371031 32 1 0 4.213594 5.649964 0.389924 33 1 0 5.989095 8.831508 2.408607 34 1 0 0.850599 6.506705 4.674685 35 1 0 -0.454822 10.488597 4.698929 36 1 0 3.738286 8.328401 6.707348 37 1 0 0.478269 4.686894 9.339030 38 1 0 0.285227 5.404488 11.496223 39 1 0 -0.384962 6.373611 13.650005 40 1 0 0.859495 10.261554 12.294713 41 1 0 1.521752 9.280154 10.118971 42 1 0 5.338641 8.148601 4.802725 43 1 0 5.601549 6.395958 4.935131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200999 0.000000 3 F 5.966642 5.290483 0.000000 4 O 2.854469 4.936051 4.232108 0.000000 5 H 3.745017 5.109012 4.333850 0.977900 0.000000 6 N 7.611919 7.029560 4.033100 4.814721 4.103868 7 N 5.595915 6.010778 4.018048 2.742558 1.924271 8 N 5.649566 6.200014 2.980583 2.947867 2.506847 9 N 2.566346 5.585003 5.317306 4.210810 5.164207 10 N 9.356016 11.597990 12.224689 11.763599 12.729026 11 C 6.848336 6.524485 4.474585 4.012536 3.153004 12 C 6.916845 6.805687 3.011919 4.247649 3.755412 13 C 4.689765 6.146917 2.790625 2.416791 2.488860 14 C 3.361563 4.917207 2.991578 1.376442 1.906190 15 C 3.715053 3.693700 2.421496 2.487966 2.935740 16 C 3.599898 2.338396 3.604962 2.809804 3.156758 17 C 4.695693 1.342226 3.992591 4.137895 4.382083 18 C 5.603874 2.405558 3.562679 5.052254 5.334637 19 C 5.807707 3.582651 2.341821 4.867299 5.124428 20 C 5.119098 4.061769 1.350629 3.805147 4.063259 21 C 2.869024 4.863588 3.256416 2.400541 3.206590 22 C 1.742666 5.001766 4.671535 2.913129 3.869968 23 C 1.714717 5.983937 7.059597 4.523085 5.441087 24 C 2.543111 6.106014 6.639583 4.952188 5.916475 25 C 3.989784 7.096867 7.678190 6.408663 7.374824 26 C 4.706869 8.059207 9.024337 7.374212 8.331597 27 C 6.082051 9.111336 10.059327 8.708557 9.671153 28 C 6.767722 9.313597 9.930223 9.180099 10.146275 29 C 6.299607 8.505157 8.730543 8.433374 9.386108 30 C 4.982863 7.368783 7.522576 7.048313 8.000133 31 C 8.198841 10.559357 11.183001 10.608366 11.574144 32 H 7.360150 6.791912 5.438373 4.591507 3.647641 33 H 7.421957 7.288235 2.757628 4.939298 4.599959 34 H 3.023045 2.592365 4.481789 2.430642 2.781918 35 H 6.223103 2.674101 4.491862 6.022680 6.354234 36 H 3.735020 5.607335 3.045998 3.327529 4.058108 37 H 2.446598 6.580439 8.095886 5.294295 6.157843 38 H 4.434277 8.161843 9.376231 7.229179 8.159207 39 H 6.779644 9.923224 11.079818 9.500619 10.453336 40 H 7.123279 8.915044 8.858465 9.049719 9.981889 41 H 4.918317 6.873637 6.585810 6.600807 7.521227 42 H 5.276692 6.504893 2.261495 3.352535 3.523519 43 H 4.703508 6.975533 3.834481 2.600443 2.705151 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354679 0.000000 9 N 8.185730 6.622391 6.151586 0.000000 10 N 15.683306 14.239293 13.681916 7.618349 0.000000 11 C 1.354596 1.321116 2.090492 7.815113 15.415077 12 C 1.322301 2.200081 1.340816 7.197101 14.605377 13 C 3.609925 2.432665 1.452857 4.910629 12.367683 14 C 4.481510 2.872439 2.438884 3.779966 11.382649 15 C 4.929215 3.741297 3.288781 3.587614 10.943383 16 C 5.553500 4.228420 4.209023 3.992857 11.062760 17 C 6.158066 5.194259 5.153934 4.760749 11.236697 18 C 6.438792 5.870809 5.529515 5.005412 11.054953 19 C 5.688286 5.371828 4.760354 4.974348 11.293901 20 C 4.773331 4.274077 3.541535 4.482591 11.393597 21 C 5.782192 4.334914 3.762779 2.408298 9.953454 22 C 7.086912 5.395314 5.048080 1.301417 8.877357 23 C 9.194622 7.255801 7.183831 2.306760 7.768977 24 C 9.303114 7.567967 7.258057 1.376907 6.866135 25 C 10.630406 8.981440 8.587110 2.459074 5.390405 26 C 11.808286 10.040078 9.744797 3.736846 4.831878 27 C 13.042190 11.342399 10.981892 4.876309 3.509264 28 C 13.216855 11.692517 11.194054 5.074426 2.595252 29 C 12.183995 10.806036 10.209691 4.228682 3.510612 30 C 10.857536 9.432656 8.869864 2.845153 4.833405 31 C 14.575513 13.098807 12.564723 6.476458 1.159756 32 H 2.150321 2.100299 3.131170 8.566756 16.166483 33 H 2.149884 3.228152 2.129233 7.344506 14.527651 34 H 5.853185 4.203193 4.460209 4.106146 11.182342 35 H 7.479660 6.953260 6.611684 5.421505 10.748738 36 H 6.033215 4.881990 4.038737 2.569385 9.724385 37 H 10.054819 8.033809 8.076881 3.349518 7.731841 38 H 11.850954 9.952672 9.787209 4.090806 5.633324 39 H 13.952022 12.179346 11.880539 5.838949 3.490690 40 H 12.500488 11.281382 10.589226 4.861729 3.493136 41 H 10.081111 8.808352 8.150745 2.477884 5.650069 42 H 3.933010 3.307389 2.068200 4.962139 12.158556 43 H 4.154897 2.792864 2.084975 5.128223 12.475199 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537594 0.000000 14 C 4.057805 3.615135 1.517752 0.000000 15 C 4.665126 4.126071 2.690408 1.569577 0.000000 16 C 5.054346 5.045602 3.894914 2.590703 1.480373 17 C 5.792049 5.752496 4.993727 3.828186 2.452385 18 C 6.371375 5.898898 5.311700 4.372464 2.813406 19 C 5.845661 4.983837 4.515362 3.891366 2.431948 20 C 4.893572 3.915295 3.184488 2.685756 1.470507 21 C 5.480913 4.795787 2.598838 1.469956 1.583599 22 C 6.613143 6.179067 3.885573 2.621547 2.680583 23 C 8.507389 8.409091 6.088379 4.795004 4.887526 24 C 8.799011 8.383113 6.045439 4.836617 4.720232 25 C 10.198407 9.654520 7.327715 6.190905 5.948862 26 C 11.285725 10.871156 8.492758 7.334802 7.188448 27 C 12.577083 12.064229 9.701463 8.585638 8.356040 28 C 12.885313 12.174722 9.894704 8.853114 8.478008 29 C 11.953533 11.108877 8.921419 7.939131 7.463962 30 C 10.589496 9.805582 7.594228 6.569979 6.133675 31 C 14.281633 13.511537 11.255708 10.248153 9.833341 32 H 1.080193 3.135938 4.463112 4.874486 5.434492 33 H 3.149947 1.079563 2.877023 4.063621 4.431864 34 H 5.117944 5.456176 4.160517 2.759677 2.220106 35 H 7.433665 6.950195 6.347366 5.370234 3.804047 36 H 5.954836 4.895085 2.757274 2.179012 2.211791 37 H 9.280662 9.332878 7.031752 5.736358 5.864531 38 H 11.217909 10.982638 8.579397 7.389057 7.384389 39 H 13.429650 12.999790 10.607460 9.477841 9.305279 40 H 12.378386 11.390166 9.314915 8.419291 7.845105 41 H 9.912735 9.000475 6.897958 5.947642 5.404883 42 H 4.145198 2.666202 1.086450 2.176198 2.903671 43 H 3.903788 3.175367 1.093046 2.120814 3.559834 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770735 2.379688 1.349505 0.000000 20 C 2.440749 2.731049 2.351352 1.335196 0.000000 21 C 2.639736 3.731205 4.051676 3.634801 2.644963 22 C 3.101239 4.133169 4.636601 4.574348 3.861513 23 C 4.748682 5.587728 6.304111 6.610843 6.126782 24 C 4.820605 5.534793 5.942036 6.128616 5.730795 25 C 6.057949 6.586159 6.798618 7.010535 6.774637 26 C 7.172780 7.701367 8.023803 8.331798 8.101822 27 C 8.361945 8.778705 8.965405 9.276343 9.148149 28 C 8.594895 8.893717 8.852296 9.085070 9.063456 29 C 7.698780 7.957208 7.766884 7.897448 7.906123 30 C 6.390245 6.753550 6.663926 6.770639 6.674822 31 C 9.951871 10.174487 10.047398 10.284433 10.336616 32 H 5.584084 6.248953 6.956179 6.584537 5.737162 33 H 5.523342 6.140109 6.039555 4.948728 3.931259 34 H 1.082030 2.111659 3.398284 3.852578 3.429413 35 H 3.306665 2.186946 1.088400 2.159651 3.326932 36 H 3.479173 4.384182 4.366748 3.691856 2.712017 37 H 5.576881 6.360731 7.164742 7.577313 7.136771 38 H 7.271077 7.890308 8.394327 8.754694 8.444489 39 H 9.246328 9.673008 9.930977 10.292251 10.156023 40 H 8.159548 8.315206 7.938193 7.993739 8.096916 41 H 5.799144 6.123733 5.879533 5.861413 5.785033 42 H 4.303931 5.246188 5.267677 4.263362 2.959867 43 H 4.681603 5.881406 6.294674 5.548314 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540011 1.475884 0.000000 26 C 6.093394 4.721547 3.030113 2.508630 1.400381 27 C 7.278536 5.973939 4.411369 3.779826 2.421907 28 C 7.449888 6.309356 5.210815 4.270903 2.795154 29 C 6.489522 5.520479 4.950539 3.764978 2.421746 30 C 5.130021 4.135595 3.768222 2.485830 1.399849 31 C 8.828072 7.727498 6.622265 5.706385 4.230650 32 H 6.306804 7.326952 9.050530 9.462738 10.891042 33 H 5.012058 6.463519 8.798363 8.610850 9.787087 34 H 2.964112 3.082731 4.318840 4.694238 6.024111 35 H 4.879192 5.269246 6.686457 6.235579 6.900105 36 H 1.085153 2.128072 4.478494 3.909079 4.945375 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288633 4.841093 2.739097 2.738034 2.162194 39 H 8.220130 6.866029 5.073355 4.653928 3.404737 40 H 6.950220 6.156216 5.889921 4.632596 3.404626 41 H 4.479543 3.740986 4.033405 2.677372 2.146821 42 H 2.758502 4.154251 6.488572 6.216929 7.366927 43 H 3.075842 4.110072 6.089245 6.142224 7.427005 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454822 3.721374 32 H 11.920411 13.238161 13.615098 12.733365 11.359469 33 H 11.057730 12.182145 12.177353 11.042194 9.794327 34 H 6.994770 8.256955 8.663571 7.911282 6.584030 35 H 8.078799 8.898829 8.693119 7.617508 6.647381 36 H 6.249342 7.317695 7.317622 6.245726 4.958567 37 H 2.924280 4.254503 5.284138 5.303610 4.303885 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609835 9.729639 9.773453 8.703641 7.437255 43 H 8.496275 9.720371 9.999828 9.115120 7.800432 31 32 33 34 35 31 C 0.000000 32 H 15.024433 0.000000 33 H 13.466156 4.165298 0.000000 34 H 10.051927 5.513883 6.078154 0.000000 35 H 9.798420 7.985862 7.036731 4.190486 0.000000 36 H 8.635301 6.878210 4.878363 3.973541 5.126631 37 H 6.624223 9.745083 9.776390 5.020604 7.487387 38 H 4.583604 11.783131 11.263363 6.933102 8.520507 39 H 2.674757 14.053474 13.154425 9.060944 9.851891 40 H 2.675944 13.200027 11.229110 8.494927 7.711997 41 H 4.597454 10.727471 8.922340 6.146764 5.894407 42 H 11.080967 5.194394 2.573180 4.780662 6.249045 43 H 11.362363 4.810595 3.530640 4.759372 7.313352 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588339 2.281597 0.000000 39 H 8.308001 4.709001 2.455022 0.000000 40 H 6.575954 6.321252 4.955649 4.301348 0.000000 41 H 4.178281 4.774432 4.294951 4.954973 2.477011 42 H 2.494203 7.495645 8.824402 10.685719 8.980935 43 H 3.216650 6.968732 8.502601 10.572977 9.570442 41 42 43 41 H 0.000000 42 H 6.641650 0.000000 43 H 7.199689 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248748 0.0642520 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8916438425 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8575267475 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000032 -0.000026 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 214. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3339 1232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 214. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2111 1846. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001538 -0.000000319 0.000000097 2 9 -0.000000126 -0.000002276 -0.000000092 3 9 -0.000001412 0.000000965 -0.000000002 4 8 0.000001375 0.000000499 0.000000128 5 1 0.000001509 0.000000658 0.000000124 6 7 0.000000266 0.000001791 0.000000019 7 7 0.000001155 0.000001313 0.000000158 8 7 0.000000435 0.000001625 0.000000144 9 7 0.000000017 0.000000008 0.000000018 10 7 -0.000001487 -0.000001388 -0.000000138 11 6 0.000001044 0.000001382 0.000000170 12 6 -0.000000038 0.000001930 0.000000118 13 6 0.000000356 0.000001768 0.000000087 14 6 0.000000518 0.000000721 0.000000072 15 6 -0.000000038 0.000000259 0.000000047 16 6 0.000000044 -0.000000872 -0.000000020 17 6 -0.000000688 -0.000001449 -0.000000184 18 6 -0.000001219 -0.000001125 -0.000000157 19 6 -0.000001618 -0.000000768 -0.000000073 20 6 -0.000001185 0.000000546 -0.000000223 21 6 0.000000039 0.000000612 0.000000057 22 6 0.000000448 0.000000107 0.000000005 23 6 0.000001350 -0.000000607 0.000000052 24 6 0.000000455 -0.000000513 0.000000017 25 6 0.000000085 -0.000000641 -0.000000036 26 6 0.000000598 -0.000000965 0.000000005 27 6 0.000000204 -0.000001091 -0.000000023 28 6 -0.000000736 -0.000001047 -0.000000075 29 6 -0.000001262 -0.000000745 -0.000000099 30 6 -0.000000848 -0.000000521 -0.000000061 31 6 -0.000001099 -0.000001280 -0.000000219 32 1 0.000001488 0.000001088 0.000000149 33 1 -0.000000661 0.000002359 0.000000076 34 1 0.000000772 -0.000001056 -0.000000011 35 1 -0.000001887 -0.000001819 -0.000000181 36 1 -0.000000506 0.000001045 0.000000020 37 1 0.000001841 -0.000001004 0.000000073 38 1 0.000001327 -0.000001054 0.000000033 39 1 0.000000606 -0.000001397 -0.000000032 40 1 -0.000001963 -0.000000640 -0.000000169 41 1 -0.000001232 -0.000000285 -0.000000108 42 1 -0.000000311 0.000002004 0.000000071 43 1 0.000000844 0.000002185 0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002359 RMS 0.000000920 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 0.000000046 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 32 33 44 50 DE= -7.73D-12 DEPred=-4.35D-11 R= 1.78D-01 Trust test= 1.78D-01 RLast= 9.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00170 0.00188 0.00300 0.00610 0.00992 Eigenvalues --- 0.01214 0.01360 0.01440 0.01563 0.01798 Eigenvalues --- 0.01871 0.01874 0.01929 0.02006 0.02047 Eigenvalues --- 0.02082 0.02104 0.02150 0.02159 0.02189 Eigenvalues --- 0.02201 0.02211 0.02229 0.02235 0.02377 Eigenvalues --- 0.02403 0.02522 0.02541 0.02556 0.02640 Eigenvalues --- 0.02808 0.03489 0.04558 0.05233 0.05516 Eigenvalues --- 0.05764 0.05835 0.06493 0.06888 0.07048 Eigenvalues --- 0.07406 0.08183 0.09206 0.10136 0.12137 Eigenvalues --- 0.13150 0.14342 0.15685 0.15828 0.15905 Eigenvalues --- 0.15973 0.15990 0.16002 0.16010 0.16109 Eigenvalues --- 0.16467 0.17499 0.19149 0.19809 0.20553 Eigenvalues --- 0.21977 0.22386 0.22869 0.23164 0.23708 Eigenvalues --- 0.23911 0.24181 0.24568 0.24601 0.24997 Eigenvalues --- 0.25035 0.25139 0.25971 0.26241 0.27719 Eigenvalues --- 0.29620 0.29828 0.30195 0.30858 0.32147 Eigenvalues --- 0.33231 0.34169 0.34347 0.34870 0.34946 Eigenvalues --- 0.35061 0.35215 0.35282 0.35356 0.35412 Eigenvalues --- 0.35425 0.35440 0.35589 0.35762 0.35872 Eigenvalues --- 0.35996 0.36109 0.37117 0.40317 0.42095 Eigenvalues --- 0.42516 0.43331 0.44198 0.45815 0.46446 Eigenvalues --- 0.46608 0.47867 0.48109 0.49051 0.49767 Eigenvalues --- 0.50299 0.50871 0.51685 0.52281 0.53588 Eigenvalues --- 0.53984 0.56225 0.56641 0.57811 0.60428 Eigenvalues --- 0.64194 0.68907 1.28365 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-3.79211359D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62646 0.37354 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002640 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 -0.00000 0.00000 0.00000 3.29316 R2 3.24035 -0.00000 0.00000 -0.00000 0.00000 3.24035 R3 2.53644 -0.00000 0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 -0.00000 -0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 -0.00000 -0.00000 0.00000 -0.00000 2.55982 R8 2.49879 0.00000 0.00000 -0.00000 0.00000 2.49879 R9 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 0.00000 0.00000 -0.00000 0.00000 2.49655 R11 2.53378 0.00000 0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 -0.00000 -0.00000 0.00000 0.00000 2.74550 R13 2.45932 0.00000 -0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R15 2.19162 0.00000 -0.00000 0.00000 0.00000 2.19162 R16 2.04127 -0.00000 0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 0.00000 -0.00000 0.00000 0.00000 2.04008 R18 2.86814 -0.00000 -0.00000 0.00000 0.00000 2.86814 R19 2.05309 -0.00000 -0.00000 0.00000 0.00000 2.05309 R20 2.06556 -0.00000 -0.00000 0.00000 -0.00000 2.06556 R21 2.96607 0.00000 0.00000 -0.00000 -0.00000 2.96607 R22 2.77781 0.00000 -0.00000 0.00000 0.00000 2.77781 R23 2.79750 0.00000 -0.00000 0.00000 0.00000 2.79750 R24 2.77886 0.00000 0.00000 0.00000 0.00000 2.77886 R25 2.99257 -0.00000 -0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 0.00000 0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R28 2.73954 0.00000 -0.00000 0.00000 0.00000 2.73954 R29 2.55020 -0.00000 -0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 0.00000 0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 -0.00000 -0.00000 -0.00000 -0.00000 2.52315 R32 2.79137 0.00000 -0.00000 0.00000 0.00000 2.79137 R33 2.05064 -0.00000 0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 -0.00000 -0.00000 -0.00000 -0.00000 2.58389 R35 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R36 2.78902 -0.00000 -0.00000 -0.00000 -0.00000 2.78902 R37 2.64634 -0.00000 -0.00000 -0.00000 -0.00000 2.64634 R38 2.64533 -0.00000 0.00000 -0.00000 0.00000 2.64533 R39 2.61822 -0.00000 -0.00000 0.00000 -0.00000 2.61822 R40 2.04918 0.00000 0.00000 -0.00000 0.00000 2.04918 R41 2.64485 -0.00000 0.00000 -0.00000 0.00000 2.64485 R42 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 -0.00000 0.00000 0.00000 0.00000 2.64369 R44 2.71270 -0.00000 -0.00000 0.00000 -0.00000 2.71270 R45 2.61927 -0.00000 -0.00000 0.00000 -0.00000 2.61927 R46 2.04862 -0.00000 0.00000 -0.00000 0.00000 2.04862 R47 2.04723 0.00000 -0.00000 0.00000 -0.00000 2.04723 A1 1.55370 0.00000 0.00000 -0.00000 -0.00000 1.55370 A2 1.86580 -0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79392 -0.00000 0.00000 -0.00000 0.00000 1.79392 A4 1.79324 -0.00000 0.00000 -0.00000 0.00000 1.79324 A5 1.90961 -0.00000 -0.00000 0.00000 -0.00000 1.90961 A6 2.09550 0.00000 -0.00000 0.00000 0.00000 2.09550 A7 2.27783 -0.00000 0.00000 -0.00000 -0.00000 2.27783 A8 1.94999 -0.00000 -0.00000 -0.00000 -0.00000 1.94999 A9 2.00108 0.00000 -0.00000 0.00000 -0.00000 2.00108 A10 2.15832 -0.00000 0.00000 -0.00000 0.00000 2.15832 A11 2.12379 -0.00000 0.00000 -0.00000 -0.00000 2.12379 A12 1.92690 0.00000 -0.00000 0.00000 0.00000 1.92690 A13 2.21214 -0.00000 -0.00000 0.00000 0.00000 2.21214 A14 2.14415 -0.00000 0.00000 -0.00000 -0.00000 2.14415 A15 1.92600 -0.00000 -0.00000 0.00000 0.00000 1.92601 A16 1.88853 -0.00000 0.00000 -0.00000 -0.00000 1.88853 A17 1.90492 0.00000 -0.00000 0.00000 0.00000 1.90492 A18 1.96016 0.00000 -0.00000 -0.00000 -0.00000 1.96016 A19 1.87680 -0.00000 0.00000 -0.00000 -0.00000 1.87680 A20 1.90688 -0.00000 -0.00000 0.00000 -0.00000 1.90688 A21 1.97487 -0.00000 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2.17064 A40 2.13431 0.00000 0.00000 0.00000 0.00000 2.13431 A41 2.06297 -0.00000 0.00000 0.00000 0.00000 2.06297 A42 2.11820 0.00000 0.00000 0.00000 0.00000 2.11820 A43 2.09611 -0.00000 -0.00000 -0.00000 -0.00000 2.09610 A44 2.19267 -0.00000 0.00000 -0.00000 -0.00000 2.19267 A45 2.02851 0.00000 -0.00000 0.00000 0.00000 2.02851 A46 2.13351 0.00000 -0.00000 -0.00000 -0.00000 2.13351 A47 1.92954 -0.00000 0.00000 0.00000 0.00000 1.92954 A48 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A49 1.99225 -0.00000 -0.00000 0.00000 0.00000 1.99225 A50 2.19586 -0.00000 -0.00000 -0.00000 -0.00000 2.19586 A51 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A52 1.93209 0.00000 -0.00000 0.00000 -0.00000 1.93209 A53 2.10284 -0.00000 0.00000 0.00000 0.00000 2.10284 A54 2.24820 -0.00000 -0.00000 -0.00000 -0.00000 2.24820 A55 1.99670 0.00000 0.00000 -0.00000 0.00000 1.99670 A56 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A57 2.20879 -0.00000 -0.00000 -0.00000 -0.00000 2.20879 A58 2.11891 -0.00000 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3.14124 A77 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00773 -0.00000 -0.00000 -0.00000 -0.00000 0.00773 D2 3.13443 -0.00000 -0.00000 0.00000 -0.00000 3.13443 D3 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D4 3.12197 -0.00000 -0.00000 -0.00000 -0.00000 3.12197 D5 -0.84938 -0.00000 0.00001 -0.00001 -0.00001 -0.84939 D6 1.68807 -0.00000 0.00001 -0.00001 -0.00001 1.68806 D7 2.91112 -0.00000 0.00001 -0.00001 -0.00001 2.91112 D8 -0.00816 0.00000 -0.00000 0.00000 -0.00000 -0.00816 D9 3.13412 -0.00000 0.00000 -0.00000 -0.00000 3.13412 D10 0.00732 -0.00000 0.00000 -0.00000 -0.00000 0.00732 D11 -3.13052 0.00000 -0.00000 0.00000 0.00000 -3.13052 D12 -0.00058 -0.00000 -0.00000 -0.00000 -0.00000 -0.00058 D13 3.11970 -0.00000 -0.00000 0.00000 0.00000 3.11970 D14 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.13673 0.00000 -0.00000 0.00000 0.00000 -3.13673 D16 -0.00450 0.00000 -0.00000 0.00000 0.00000 -0.00450 D17 3.13351 -0.00000 0.00000 -0.00000 -0.00000 3.13351 D18 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0.00001 0.00001 3.09161 D55 -2.50839 0.00000 -0.00000 0.00001 0.00001 -2.50838 D56 0.51819 0.00000 0.00000 0.00001 0.00001 0.51820 D57 1.22659 0.00000 -0.00000 0.00001 0.00001 1.22660 D58 -2.03001 0.00000 0.00000 0.00001 0.00001 -2.03000 D59 -0.22249 0.00000 -0.00000 0.00000 0.00000 -0.22249 D60 -2.56454 0.00000 -0.00000 0.00000 0.00000 -2.56454 D61 2.28300 0.00000 -0.00000 0.00000 0.00000 2.28300 D62 -0.05905 0.00000 -0.00000 0.00000 0.00000 -0.05905 D63 3.13257 0.00000 -0.00000 0.00000 0.00000 3.13257 D64 -0.20337 0.00000 -0.00000 0.00000 0.00000 -0.20337 D65 -0.02615 0.00000 -0.00000 0.00000 -0.00000 -0.02615 D66 2.92110 0.00000 -0.00000 0.00000 -0.00000 2.92110 D67 -2.83580 0.00000 0.00000 0.00000 0.00000 -2.83580 D68 0.48865 -0.00000 0.00000 0.00000 0.00000 0.48865 D69 0.49639 0.00000 0.00000 0.00000 0.00000 0.49639 D70 -2.46235 0.00000 0.00000 0.00000 0.00000 -2.46235 D71 -0.26150 -0.00000 -0.00000 -0.00000 -0.00000 -0.26150 D72 2.68491 -0.00000 -0.00000 -0.00000 -0.00000 2.68490 D73 2.76703 -0.00000 0.00000 -0.00001 -0.00001 2.76702 D74 -0.25585 -0.00000 0.00000 -0.00000 -0.00000 -0.25585 D75 -0.07127 0.00000 0.00000 0.00002 0.00002 -0.07125 D76 3.05463 0.00000 0.00000 0.00002 0.00002 3.05465 D77 1.26040 0.00000 0.00001 0.00001 0.00002 1.26042 D78 -1.89689 0.00000 0.00000 0.00001 0.00002 -1.89687 D79 -2.68652 0.00000 0.00001 0.00001 0.00002 -2.68650 D80 0.43937 0.00000 0.00000 0.00002 0.00002 0.43939 D81 0.00837 -0.00000 0.00000 -0.00000 -0.00000 0.00837 D82 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D83 -3.12118 0.00000 0.00000 0.00000 0.00000 -3.12118 D84 0.01011 -0.00000 0.00000 -0.00000 0.00000 0.01011 D85 -2.95281 0.00000 0.00001 -0.00000 0.00001 -2.95280 D86 0.18930 0.00000 0.00001 0.00000 0.00001 0.18931 D87 0.19952 0.00000 0.00001 0.00000 0.00001 0.19953 D88 -2.94155 0.00000 0.00001 0.00000 0.00001 -2.94154 D89 -3.13220 0.00000 -0.00000 0.00000 0.00000 -3.13219 D90 0.02199 0.00000 0.00000 0.00000 0.00000 0.02199 D91 0.00888 -0.00000 -0.00000 0.00000 0.00000 0.00888 D92 -3.12012 0.00000 0.00000 0.00000 0.00000 -3.12012 D93 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D94 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D95 -0.00693 -0.00000 -0.00000 -0.00000 -0.00000 -0.00693 D96 3.13567 0.00000 -0.00000 -0.00000 -0.00000 3.13567 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D99 3.12443 0.00000 -0.00000 0.00000 -0.00000 3.12443 D100 -0.01088 -0.00000 -0.00000 0.00000 -0.00000 -0.01088 D101 -0.00138 -0.00000 -0.00000 -0.00000 -0.00000 -0.00138 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13395 -0.00000 -0.00000 -0.00000 -0.00000 3.13395 D104 -0.00421 -0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D105 0.00330 -0.00000 -0.00000 0.00000 0.00000 0.00330 D106 -3.14002 -0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D107 3.14145 0.00000 -0.00000 0.00000 0.00000 3.14145 D108 -0.00186 -0.00000 -0.00000 0.00000 0.00000 -0.00186 D109 0.00092 0.00000 0.00000 -0.00000 0.00000 0.00092 D110 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 0.00000 0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.417696D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695302 5.257313 7.294693 2 9 0 -1.100813 8.022703 3.891038 3 9 0 3.912803 9.708381 3.997484 4 8 0 3.114893 5.640132 4.848023 5 1 0 3.295259 5.419604 3.912543 6 7 0 5.250481 7.453929 0.932542 7 7 0 4.383833 6.031052 2.448317 8 7 0 4.972026 7.081493 3.069410 9 7 0 2.056591 7.510310 8.469261 10 7 0 -0.504622 9.396275 15.391875 11 6 0 4.574687 6.304196 1.169914 12 6 0 5.477654 7.916543 2.150269 13 6 0 4.954540 7.172622 4.519301 14 6 0 3.552133 6.930091 5.046564 15 6 0 2.440562 8.033174 4.940792 16 6 0 1.079876 7.561391 4.598064 17 6 0 0.133647 8.438842 4.214315 18 6 0 0.374088 9.858638 4.381671 19 6 0 1.662523 10.257986 4.341438 20 6 0 2.679092 9.399454 4.452148 21 6 0 3.098861 7.552768 6.298599 22 6 0 2.318457 6.883474 7.359221 23 6 0 1.041589 5.476937 8.864622 24 6 0 1.332574 6.725911 9.338969 25 6 0 0.939174 7.282747 10.647939 26 6 0 0.403099 6.470679 11.655033 27 6 0 0.027935 7.009337 12.875162 28 6 0 0.191207 8.379804 13.107593 29 6 0 0.732382 9.200524 12.112255 30 6 0 1.102036 8.651026 10.894646 31 6 0 -0.193621 8.942245 14.371008 32 1 0 4.213554 5.649986 0.389908 33 1 0 5.989120 8.831488 2.408599 34 1 0 0.850598 6.506712 4.674705 35 1 0 -0.454801 10.488611 4.698991 36 1 0 3.738311 8.328387 6.707348 37 1 0 0.478301 4.686880 9.339041 38 1 0 0.285265 5.404481 11.496235 39 1 0 -0.384947 6.373612 13.650007 40 1 0 0.859436 10.261566 12.294680 41 1 0 1.521718 9.280158 10.118949 42 1 0 5.338649 8.148589 4.802714 43 1 0 5.601551 6.395944 4.935112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201010 0.000000 3 F 5.966650 5.290480 0.000000 4 O 2.854467 4.936055 4.232107 0.000000 5 H 3.745016 5.109015 4.333842 0.977900 0.000000 6 N 7.611924 7.029590 4.033089 4.814726 4.103873 7 N 5.595912 6.010778 4.018027 2.742556 1.924271 8 N 5.649564 6.200026 2.980573 2.947868 2.506850 9 N 2.566346 5.584967 5.317314 4.210811 5.164206 10 N 9.356015 11.597904 12.224696 11.763600 12.729024 11 C 6.848339 6.524499 4.474564 4.012539 3.153007 12 C 6.916848 6.805716 3.011917 4.247654 3.755417 13 C 4.689759 6.146922 2.790625 2.416791 2.488863 14 C 3.361561 4.917209 2.991579 1.376442 1.906190 15 C 3.715059 3.693701 2.421496 2.487966 2.935737 16 C 3.599908 2.338396 3.604960 2.809807 3.156757 17 C 4.695703 1.342226 3.992589 4.137897 4.382084 18 C 5.603882 2.405558 3.562679 5.052256 5.334637 19 C 5.807713 3.582650 2.341822 4.867298 5.124424 20 C 5.119105 4.061769 1.350629 3.805147 4.063255 21 C 2.869024 4.863583 3.256424 2.400542 3.206590 22 C 1.742666 5.001753 4.671543 2.913129 3.869967 23 C 1.714717 5.983924 7.059605 4.523084 5.441085 24 C 2.543111 6.105979 6.639591 4.952188 5.916474 25 C 3.989784 7.096815 7.678198 6.408663 7.374822 26 C 4.706869 8.059165 9.024344 7.374213 8.331597 27 C 6.082050 9.111282 10.059334 8.708559 9.671153 28 C 6.767722 9.313523 9.930230 9.180100 10.146273 29 C 6.299606 8.505073 8.730550 8.433375 9.386105 30 C 4.982862 7.368708 7.522583 7.048314 8.000130 31 C 8.198841 10.559276 11.183008 10.608367 11.574142 32 H 7.360153 6.791921 5.438349 4.591508 3.647643 33 H 7.421962 7.288272 2.757642 4.939304 4.599966 34 H 3.023055 2.592366 4.481786 2.430645 2.781918 35 H 6.223110 2.674103 4.491863 6.022680 6.354234 36 H 3.735017 5.607331 3.046013 3.327529 4.058109 37 H 2.446598 6.580428 8.095894 5.294294 6.157842 38 H 4.434277 8.161820 9.376238 7.229180 8.159208 39 H 6.779644 9.923176 11.079826 9.500620 10.453337 40 H 7.123278 8.914947 8.858471 9.049720 9.981886 41 H 4.918316 6.873553 6.585817 6.600807 7.521223 42 H 5.276686 6.504895 2.261501 3.352536 3.523521 43 H 4.703497 6.975537 3.834483 2.600443 2.705156 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185734 6.622388 6.151588 0.000000 10 N 15.683310 14.239290 13.681923 7.618350 0.000000 11 C 1.354596 1.321116 2.090492 7.815113 15.415074 12 C 1.322301 2.200080 1.340816 7.197107 14.605387 13 C 3.609925 2.432665 1.452857 4.910633 12.367697 14 C 4.481515 2.872435 2.438885 3.779967 11.382652 15 C 4.929223 3.741287 3.288781 3.587605 10.943367 16 C 5.553517 4.228414 4.209028 3.992837 11.062720 17 C 6.158091 5.194255 5.153942 4.760719 11.236632 18 C 6.438814 5.870803 5.529521 5.005382 11.054885 19 C 5.688299 5.371816 4.760354 4.974328 11.293858 20 C 4.773336 4.274063 3.541533 4.482585 11.393580 21 C 5.782197 4.334909 3.762779 2.408299 9.953455 22 C 7.086916 5.395310 5.048080 1.301417 8.877357 23 C 9.194627 7.255798 7.183831 2.306760 7.768976 24 C 9.303118 7.567964 7.258058 1.376907 6.866135 25 C 10.630410 8.981437 8.587113 2.459074 5.390405 26 C 11.808290 10.040076 9.744799 3.736845 4.831878 27 C 13.042194 11.342398 10.981895 4.876309 3.509264 28 C 13.216859 11.692515 11.194059 5.074426 2.595252 29 C 12.183998 10.806033 10.209697 4.228683 3.510612 30 C 10.857539 9.432652 8.869869 2.845154 4.833405 31 C 14.575517 13.098805 12.564729 6.476458 1.159756 32 H 2.150321 2.100299 3.131170 8.566752 16.166474 33 H 2.149884 3.228152 2.129233 7.344516 14.527667 34 H 5.853202 4.203190 4.460215 4.106127 11.182304 35 H 7.479684 6.953254 6.611689 5.421466 10.748648 36 H 6.033218 4.881986 4.038736 2.569391 9.724395 37 H 10.054824 8.033806 8.076881 3.349518 7.731839 38 H 11.850958 9.952671 9.787209 4.090804 5.633324 39 H 13.952027 12.179346 11.880542 5.838949 3.490690 40 H 12.500491 11.281377 10.589233 4.861730 3.493136 41 H 10.081114 8.808347 8.150751 2.477887 5.650069 42 H 3.933009 3.307389 2.068199 4.962143 12.158571 43 H 4.154895 2.792871 2.084976 5.128232 12.475224 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537594 0.000000 14 C 4.057805 3.615141 1.517752 0.000000 15 C 4.665124 4.126082 2.690407 1.569576 0.000000 16 C 5.054351 5.045621 3.894916 2.590704 1.480374 17 C 5.792058 5.752521 4.993730 3.828187 2.452385 18 C 6.371380 5.898921 5.311701 4.372464 2.813406 19 C 5.845659 4.983854 4.515361 3.891364 2.431946 20 C 4.893564 3.915306 3.184487 2.685756 1.470507 21 C 5.480912 4.795792 2.598837 1.469956 1.583599 22 C 6.613143 6.179072 3.885574 2.621547 2.680581 23 C 8.507390 8.409096 6.088378 4.795003 4.887526 24 C 8.799011 8.383119 6.045443 4.836617 4.720225 25 C 10.198406 9.654527 7.327721 6.190906 5.948851 26 C 11.285725 10.871162 8.492762 7.334803 7.188440 27 C 12.577083 12.064236 9.701469 8.585639 8.356030 28 C 12.885311 12.174731 9.894715 8.853116 8.477994 29 C 11.953529 11.108887 8.921432 7.939134 7.463944 30 C 10.589492 9.805592 7.594240 6.569981 6.133659 31 C 14.281630 13.511546 11.255721 10.248155 9.833326 32 H 1.080193 3.135938 4.463112 4.874485 5.434486 33 H 3.149947 1.079563 2.877022 4.063628 4.431882 34 H 5.117950 5.456193 4.160520 2.759677 2.220106 35 H 7.433671 6.950218 6.347365 5.370232 3.804046 36 H 5.954834 4.895089 2.757273 2.179012 2.211792 37 H 9.280664 9.332882 7.031750 5.736357 5.864532 38 H 11.217911 10.982642 8.579396 7.389057 7.384386 39 H 13.429650 12.999796 10.607465 9.477842 9.305271 40 H 12.378380 11.390177 9.314932 8.419294 7.845085 41 H 9.912729 9.000485 6.897973 5.947645 5.404863 42 H 4.145197 2.666202 1.086450 2.176198 2.903669 43 H 3.903791 3.175362 1.093046 2.120814 3.559833 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770733 2.379687 1.349505 0.000000 20 C 2.440750 2.731049 2.351353 1.335195 0.000000 21 C 2.639734 3.731201 4.051671 3.634798 2.644964 22 C 3.101232 4.133158 4.636591 4.574341 3.861513 23 C 4.748677 5.587718 6.304103 6.610839 6.126784 24 C 4.820587 5.534766 5.942009 6.128600 5.730790 25 C 6.057923 6.586118 6.798577 7.010510 6.774629 26 C 7.172761 7.701335 8.023771 8.331778 8.101816 27 C 8.361919 8.778663 8.965362 9.276317 9.148140 28 C 8.594859 8.893660 8.852237 9.085033 9.063442 29 C 7.698738 7.957141 7.766815 7.897404 7.906105 30 C 6.390206 6.753489 6.663863 6.770599 6.674806 31 C 9.951833 10.174425 10.047334 10.284392 10.336600 32 H 5.584084 6.248957 6.956180 6.584529 5.737149 33 H 5.523367 6.140142 6.039589 4.948758 3.931280 34 H 1.082030 2.111659 3.398284 3.852577 3.429413 35 H 3.306665 2.186947 1.088400 2.159651 3.326932 36 H 3.479172 4.384178 4.366742 3.691854 2.712021 37 H 5.576878 6.360724 7.164736 7.577311 7.136775 38 H 7.271068 7.890291 8.394308 8.754683 8.444488 39 H 9.246307 9.672972 9.930941 10.292228 10.156016 40 H 8.159499 8.315130 7.938111 7.993686 8.096894 41 H 5.799099 6.123663 5.879459 5.861366 5.785013 42 H 4.303932 5.246190 5.267676 4.263360 2.959865 43 H 4.681604 5.881408 6.294674 5.548312 4.218423 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889206 2.423834 0.000000 24 C 3.612106 2.217249 1.367337 0.000000 25 C 4.863530 3.588525 2.540011 1.475884 0.000000 26 C 6.093393 4.721546 3.030113 2.508630 1.400381 27 C 7.278537 5.973939 4.411368 3.779825 2.421906 28 C 7.449889 6.309356 5.210814 4.270903 2.795154 29 C 6.489525 5.520479 4.950538 3.764978 2.421746 30 C 5.130023 4.135596 3.768221 2.485830 1.399849 31 C 8.828073 7.727499 6.622264 5.706385 4.230650 32 H 6.306802 7.326951 9.050530 9.462735 10.891037 33 H 5.012067 6.463527 8.798370 8.610859 9.787098 34 H 2.964110 3.082723 4.318833 4.694220 6.024085 35 H 4.879184 5.269231 6.686445 6.235544 6.900052 36 H 1.085153 2.128073 4.478494 3.909082 4.945381 37 H 4.932031 3.482942 1.080072 2.210753 2.943491 38 H 6.288631 4.841092 2.739098 2.738034 2.162194 39 H 8.220130 6.866028 5.073355 4.653928 3.404737 40 H 6.950223 6.156217 5.889919 4.632596 3.404626 41 H 4.479546 3.740987 4.033404 2.677372 2.146821 42 H 2.758500 4.154251 6.488570 6.216932 7.366934 43 H 3.075841 4.110073 6.089243 6.142231 7.427017 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454822 3.721374 32 H 11.920409 13.238158 13.615091 12.733354 11.359459 33 H 11.057739 12.182155 12.177368 11.042211 9.794343 34 H 6.994751 8.256930 8.663536 7.911242 6.583993 35 H 8.078756 8.898773 8.693042 7.617418 6.647300 36 H 6.249344 7.317699 7.317631 6.245739 4.958579 37 H 2.924280 4.254502 5.284136 5.303608 4.303882 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406543 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871012 3.393065 2.145382 1.083350 42 H 8.609838 9.729645 9.773465 8.703657 7.437269 43 H 8.496283 9.720383 9.999849 9.115145 7.800454 31 32 33 34 35 31 C 0.000000 32 H 15.024424 0.000000 33 H 13.466172 4.165298 0.000000 34 H 10.051890 5.513887 6.078176 0.000000 35 H 9.798335 7.985865 7.036765 4.190486 0.000000 36 H 8.635311 6.878208 4.878370 3.973540 5.126622 37 H 6.624221 9.745084 9.776396 5.020600 7.487377 38 H 4.583604 11.783133 11.263368 6.933093 8.520481 39 H 2.674757 14.053472 13.154434 9.060923 9.851842 40 H 2.675944 13.200014 11.229130 8.494882 7.711890 41 H 4.597454 10.727459 8.922358 6.146722 5.894313 42 H 11.080981 5.194393 2.573179 4.780664 6.249041 43 H 11.362386 4.810600 3.530631 4.759374 7.313349 36 37 38 39 40 36 H 0.000000 37 H 5.551039 0.000000 38 H 6.588337 2.281600 0.000000 39 H 8.308003 4.709001 2.455022 0.000000 40 H 6.575970 6.321249 4.955649 4.301348 0.000000 41 H 4.178298 4.774429 4.294951 4.954973 2.477011 42 H 2.494201 7.495643 8.824399 10.685723 8.980956 43 H 3.216648 6.968729 8.502601 10.572987 9.570472 41 42 43 41 H 0.000000 42 H 6.641668 0.000000 43 H 7.199715 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248759 0.0642521 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8924142360 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8582971200 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000014 -0.000006 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2861. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3339 1232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2861. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1805 1312. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001522 -0.000000341 0.000000079 2 9 -0.000000238 -0.000002288 -0.000000123 3 9 -0.000001125 0.000001089 -0.000000112 4 8 0.000001398 0.000000536 0.000000141 5 1 0.000001509 0.000000695 0.000000141 6 7 0.000000298 0.000001923 0.000000155 7 7 0.000001092 0.000001191 0.000000110 8 7 0.000000540 0.000001724 -0.000000024 9 7 0.000000111 -0.000000054 0.000000024 10 7 -0.000001448 -0.000001423 -0.000000182 11 6 0.000001061 0.000001326 0.000000288 12 6 -0.000000048 0.000001927 0.000000010 13 6 0.000000271 0.000001735 0.000000113 14 6 0.000000438 0.000000794 0.000000071 15 6 -0.000000396 -0.000000019 -0.000000099 16 6 0.000000119 -0.000000778 0.000000013 17 6 -0.000000299 -0.000001497 -0.000000066 18 6 -0.000001498 -0.000001373 -0.000000145 19 6 -0.000001794 -0.000000178 -0.000000225 20 6 -0.000001169 0.000000002 0.000000159 21 6 0.000000061 0.000000582 0.000000045 22 6 0.000000371 0.000000172 0.000000053 23 6 0.000001294 -0.000000668 -0.000000018 24 6 0.000000525 -0.000000374 -0.000000034 25 6 0.000000047 -0.000000651 0.000000004 26 6 0.000000579 -0.000000963 -0.000000030 27 6 0.000000176 -0.000001095 -0.000000033 28 6 -0.000000709 -0.000001064 -0.000000115 29 6 -0.000001237 -0.000000730 -0.000000053 30 6 -0.000000819 -0.000000558 -0.000000101 31 6 -0.000001156 -0.000001211 -0.000000104 32 1 0.000001493 0.000001083 0.000000137 33 1 -0.000000682 0.000002300 0.000000065 34 1 0.000000814 -0.000000862 -0.000000024 35 1 -0.000001806 -0.000001824 -0.000000237 36 1 -0.000000496 0.000001077 0.000000010 37 1 0.000001845 -0.000001011 0.000000077 38 1 0.000001280 -0.000001046 0.000000019 39 1 0.000000553 -0.000001393 -0.000000033 40 1 -0.000001898 -0.000000643 -0.000000138 41 1 -0.000001177 -0.000000293 -0.000000098 42 1 -0.000000288 0.000002039 0.000000089 43 1 0.000000885 0.000002140 0.000000188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002300 RMS 0.000000917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000050 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 33 44 51 DE= 2.59D-11 DEPred=-1.42D-11 R=-1.83D+00 Trust test=-1.83D+00 RLast= 7.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00143 0.00202 0.00315 0.00599 0.01010 Eigenvalues --- 0.01212 0.01367 0.01437 0.01569 0.01799 Eigenvalues --- 0.01871 0.01874 0.01958 0.02000 0.02038 Eigenvalues --- 0.02085 0.02104 0.02150 0.02160 0.02191 Eigenvalues --- 0.02200 0.02211 0.02228 0.02233 0.02373 Eigenvalues --- 0.02410 0.02524 0.02534 0.02556 0.02649 Eigenvalues --- 0.02828 0.03516 0.04605 0.05224 0.05448 Eigenvalues --- 0.05777 0.05861 0.06511 0.06898 0.07098 Eigenvalues --- 0.07490 0.08181 0.09211 0.10194 0.12119 Eigenvalues --- 0.13149 0.14321 0.15678 0.15816 0.15912 Eigenvalues --- 0.15986 0.15993 0.16002 0.16011 0.16116 Eigenvalues --- 0.16488 0.17526 0.19193 0.19722 0.20540 Eigenvalues --- 0.21975 0.22331 0.22842 0.23135 0.23716 Eigenvalues --- 0.23911 0.24181 0.24570 0.24671 0.24995 Eigenvalues --- 0.25032 0.25175 0.25970 0.26165 0.27622 Eigenvalues --- 0.29687 0.30119 0.30459 0.31072 0.32157 Eigenvalues --- 0.33182 0.34294 0.34530 0.34924 0.34972 Eigenvalues --- 0.35016 0.35249 0.35283 0.35349 0.35403 Eigenvalues --- 0.35422 0.35437 0.35580 0.35766 0.35905 Eigenvalues --- 0.36002 0.36179 0.37046 0.40389 0.42072 Eigenvalues --- 0.42518 0.43304 0.44055 0.45814 0.46600 Eigenvalues --- 0.46655 0.47992 0.48339 0.49096 0.49763 Eigenvalues --- 0.50533 0.51105 0.51839 0.52389 0.53544 Eigenvalues --- 0.54094 0.56372 0.56583 0.57851 0.60553 Eigenvalues --- 0.64183 0.69305 1.28310 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-4.94200431D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40143 0.59857 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001375 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 -0.00000 0.00000 0.00000 3.29316 R2 3.24035 -0.00000 -0.00000 -0.00000 -0.00000 3.24035 R3 2.53644 0.00000 0.00000 -0.00000 0.00000 2.53644 R4 2.55232 0.00000 0.00000 -0.00000 0.00000 2.55232 R5 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 -0.00000 -0.00000 0.00000 -0.00000 2.60110 R7 2.55982 0.00000 0.00000 0.00000 0.00000 2.55982 R8 2.49879 -0.00000 -0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 0.00000 0.00000 -0.00000 0.00000 2.55997 R10 2.49655 -0.00000 -0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 -0.00000 0.00000 -0.00000 0.00000 2.53378 R12 2.74550 0.00000 -0.00000 0.00000 -0.00000 2.74550 R13 2.45932 -0.00000 0.00000 -0.00000 0.00000 2.45932 R14 2.60198 -0.00000 -0.00000 0.00000 -0.00000 2.60198 R15 2.19162 -0.00000 -0.00000 0.00000 0.00000 2.19162 R16 2.04127 0.00000 0.00000 -0.00000 0.00000 2.04127 R17 2.04008 -0.00000 -0.00000 0.00000 -0.00000 2.04008 R18 2.86814 0.00000 -0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 0.00000 -0.00000 0.00000 -0.00000 2.05309 R20 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R21 2.96607 -0.00000 0.00000 -0.00000 0.00000 2.96607 R22 2.77781 -0.00000 -0.00000 0.00000 -0.00000 2.77781 R23 2.79750 -0.00000 -0.00000 0.00000 -0.00000 2.79750 R24 2.77886 -0.00000 -0.00000 0.00000 -0.00000 2.77886 R25 2.99257 0.00000 0.00000 -0.00000 0.00000 2.99257 R26 2.54414 -0.00000 0.00000 -0.00000 0.00000 2.54414 R27 2.04474 -0.00000 -0.00000 0.00000 -0.00000 2.04474 R28 2.73954 -0.00000 -0.00000 0.00000 -0.00000 2.73954 R29 2.55019 0.00000 0.00000 -0.00000 0.00000 2.55019 R30 2.05678 -0.00000 0.00000 -0.00000 0.00000 2.05678 R31 2.52315 0.00000 0.00000 -0.00000 0.00000 2.52315 R32 2.79137 -0.00000 -0.00000 0.00000 -0.00000 2.79137 R33 2.05064 0.00000 0.00000 0.00000 0.00000 2.05064 R34 2.58389 0.00000 0.00000 -0.00000 0.00000 2.58389 R35 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R36 2.78902 0.00000 0.00000 0.00000 0.00000 2.78902 R37 2.64634 -0.00000 0.00000 0.00000 0.00000 2.64634 R38 2.64533 -0.00000 -0.00000 0.00000 0.00000 2.64533 R39 2.61822 0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 0.00000 -0.00000 0.00000 -0.00000 2.04918 R41 2.64485 -0.00000 -0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 0.00000 0.00000 -0.00000 0.00000 2.04842 R43 2.64369 -0.00000 -0.00000 -0.00000 -0.00000 2.64369 R44 2.71270 0.00000 0.00000 -0.00000 -0.00000 2.71270 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.55370 -0.00000 0.00000 -0.00000 -0.00000 1.55370 A2 1.86579 -0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79392 -0.00000 -0.00000 -0.00000 -0.00000 1.79392 A4 1.79324 -0.00000 -0.00000 -0.00000 -0.00000 1.79324 A5 1.90961 0.00000 0.00000 0.00000 0.00000 1.90961 A6 2.09550 -0.00000 -0.00000 0.00000 -0.00000 2.09550 A7 2.27783 -0.00000 0.00000 -0.00000 0.00000 2.27783 A8 1.94999 -0.00000 0.00000 -0.00000 0.00000 1.94999 A9 2.00108 0.00000 0.00000 0.00000 0.00000 2.00108 A10 2.15832 -0.00000 -0.00000 -0.00000 -0.00000 2.15832 A11 2.12379 -0.00000 0.00000 -0.00000 0.00000 2.12379 A12 1.92690 0.00000 -0.00000 0.00000 0.00000 1.92690 A13 2.21214 -0.00000 -0.00000 0.00000 -0.00000 2.21214 A14 2.14415 -0.00000 0.00000 -0.00000 0.00000 2.14415 A15 1.92601 0.00000 -0.00000 0.00000 -0.00000 1.92600 A16 1.88853 -0.00000 0.00000 -0.00000 0.00000 1.88853 A17 1.90492 -0.00000 -0.00000 0.00000 -0.00000 1.90492 A18 1.96016 -0.00000 0.00000 -0.00000 0.00000 1.96016 A19 1.87680 -0.00000 0.00000 -0.00000 -0.00000 1.87680 A20 1.90688 0.00000 0.00000 0.00000 0.00000 1.90688 A21 1.97487 0.00000 -0.00000 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3.14124 A77 3.14162 0.00000 0.00000 -0.00000 0.00000 3.14162 D1 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D2 3.13443 0.00000 0.00000 -0.00000 0.00000 3.13443 D3 -0.00873 -0.00000 -0.00000 -0.00000 -0.00000 -0.00873 D4 3.12197 -0.00000 0.00000 -0.00000 0.00000 3.12197 D5 -0.84939 -0.00000 0.00000 -0.00000 -0.00000 -0.84939 D6 1.68806 -0.00000 0.00000 -0.00000 -0.00000 1.68806 D7 2.91112 -0.00000 0.00000 -0.00000 -0.00000 2.91112 D8 -0.00816 0.00000 0.00000 0.00000 0.00000 -0.00816 D9 3.13412 0.00000 0.00000 0.00000 0.00000 3.13412 D10 0.00732 -0.00000 0.00000 -0.00000 -0.00000 0.00732 D11 -3.13052 -0.00000 -0.00000 0.00000 -0.00000 -3.13052 D12 -0.00058 0.00000 0.00000 -0.00000 0.00000 -0.00058 D13 3.11970 -0.00000 -0.00000 0.00000 -0.00000 3.11970 D14 0.00553 -0.00000 -0.00000 -0.00000 -0.00000 0.00553 D15 -3.13673 0.00000 -0.00000 0.00000 -0.00000 -3.13673 D16 -0.00450 0.00000 -0.00000 0.00000 0.00000 -0.00450 D17 3.13351 -0.00000 0.00000 -0.00000 0.00000 3.13351 D18 -3.12184 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-0.00000 3.09161 D55 -2.50838 0.00000 -0.00000 0.00000 -0.00000 -2.50839 D56 0.51820 -0.00000 -0.00000 0.00000 -0.00000 0.51820 D57 1.22660 -0.00000 -0.00001 0.00000 -0.00000 1.22660 D58 -2.03000 -0.00000 -0.00001 0.00000 -0.00000 -2.03000 D59 -0.22249 -0.00000 -0.00000 0.00000 -0.00000 -0.22249 D60 -2.56454 -0.00000 -0.00000 0.00000 -0.00000 -2.56454 D61 2.28300 -0.00000 -0.00000 0.00000 0.00000 2.28300 D62 -0.05905 -0.00000 -0.00000 0.00000 0.00000 -0.05905 D63 3.13257 -0.00000 -0.00000 0.00000 -0.00000 3.13257 D64 -0.20337 -0.00000 -0.00000 0.00000 -0.00000 -0.20337 D65 -0.02615 0.00000 0.00000 0.00000 0.00000 -0.02615 D66 2.92110 0.00000 0.00000 0.00000 0.00000 2.92110 D67 -2.83580 -0.00000 -0.00000 0.00000 -0.00000 -2.83580 D68 0.48865 -0.00000 -0.00000 0.00000 -0.00000 0.48865 D69 0.49639 -0.00000 -0.00000 0.00000 -0.00000 0.49639 D70 -2.46235 -0.00000 -0.00000 0.00000 -0.00000 -2.46235 D71 -0.26150 0.00000 0.00000 -0.00000 0.00000 -0.26150 D72 2.68490 0.00000 0.00000 -0.00000 0.00000 2.68490 D73 2.76702 -0.00000 0.00000 -0.00000 0.00000 2.76703 D74 -0.25585 0.00000 0.00000 -0.00000 0.00000 -0.25585 D75 -0.07125 -0.00000 -0.00001 0.00000 -0.00001 -0.07126 D76 3.05465 -0.00000 -0.00001 0.00000 -0.00001 3.05464 D77 1.26042 -0.00000 -0.00001 0.00000 -0.00001 1.26041 D78 -1.89687 -0.00000 -0.00001 0.00000 -0.00001 -1.89688 D79 -2.68650 -0.00000 -0.00001 0.00000 -0.00001 -2.68651 D80 0.43939 -0.00000 -0.00001 0.00000 -0.00001 0.43938 D81 0.00837 0.00000 0.00000 -0.00000 0.00000 0.00837 D82 3.13965 0.00000 0.00000 -0.00000 0.00000 3.13965 D83 -3.12118 -0.00000 -0.00000 -0.00000 -0.00000 -3.12118 D84 0.01011 -0.00000 -0.00000 -0.00000 -0.00000 0.01011 D85 -2.95280 -0.00000 -0.00001 -0.00000 -0.00001 -2.95281 D86 0.18931 -0.00000 -0.00001 -0.00000 -0.00001 0.18931 D87 0.19953 -0.00000 -0.00001 -0.00000 -0.00001 0.19952 D88 -2.94154 -0.00000 -0.00001 -0.00000 -0.00001 -2.94155 D89 -3.13219 -0.00000 -0.00000 0.00000 -0.00000 -3.13219 D90 0.02199 -0.00000 -0.00000 0.00000 -0.00000 0.02199 D91 0.00888 0.00000 -0.00000 0.00000 -0.00000 0.00888 D92 -3.12012 -0.00000 -0.00000 0.00000 -0.00000 -3.12012 D93 3.13415 0.00000 0.00000 -0.00000 0.00000 3.13415 D94 -0.00644 -0.00000 0.00000 -0.00000 0.00000 -0.00644 D95 -0.00693 0.00000 0.00000 -0.00000 0.00000 -0.00693 D96 3.13567 -0.00000 0.00000 -0.00000 -0.00000 3.13567 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D99 3.12443 -0.00000 0.00000 -0.00000 0.00000 3.12443 D100 -0.01088 -0.00000 0.00000 -0.00000 0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 -0.00000 0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 -0.00000 0.00000 -3.13954 D103 3.13395 0.00000 0.00000 -0.00000 0.00000 3.13395 D104 -0.00421 0.00000 0.00000 -0.00000 0.00000 -0.00421 D105 0.00330 0.00000 -0.00000 0.00000 -0.00000 0.00330 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14145 0.00000 -0.00000 0.00000 -0.00000 3.14145 D108 -0.00186 0.00000 -0.00000 0.00000 0.00000 -0.00186 D109 0.00092 -0.00000 -0.00000 -0.00000 -0.00000 0.00092 D110 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D111 -3.13895 -0.00000 -0.00000 0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 -0.00000 -0.00000 -0.00000 0.00163 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 0.000014 0.000004 NO Predicted change in Energy=-1.077902D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695285 5.257321 7.294688 2 9 0 -1.100812 8.022689 3.891012 3 9 0 3.912798 9.708385 3.997487 4 8 0 3.114894 5.640134 4.848027 5 1 0 3.295264 5.419605 3.912548 6 7 0 5.250487 7.453930 0.932549 7 7 0 4.383843 6.031051 2.448325 8 7 0 4.972029 7.081496 3.069417 9 7 0 2.056586 7.510313 8.469261 10 7 0 -0.504596 9.396267 15.391889 11 6 0 4.574698 6.304193 1.169921 12 6 0 5.477655 7.916547 2.150276 13 6 0 4.954538 7.172627 4.519308 14 6 0 3.552130 6.930095 5.046567 15 6 0 2.440556 8.033174 4.940787 16 6 0 1.079873 7.561387 4.598053 17 6 0 0.133644 8.438833 4.214295 18 6 0 0.374080 9.858630 4.381648 19 6 0 1.662514 10.257983 4.341422 20 6 0 2.679085 9.399454 4.452142 21 6 0 3.098852 7.552773 6.298597 22 6 0 2.318447 6.883479 7.359219 23 6 0 1.041575 5.476944 8.864619 24 6 0 1.332567 6.725914 9.338968 25 6 0 0.939173 7.282748 10.647942 26 6 0 0.403090 6.470681 11.655032 27 6 0 0.027932 7.009336 12.875164 28 6 0 0.191219 8.379800 13.107602 29 6 0 0.732403 9.200520 12.112268 30 6 0 1.102050 8.651024 10.894656 31 6 0 -0.193602 8.942239 14.371020 32 1 0 4.213570 5.649981 0.389915 33 1 0 5.989116 8.831495 2.408605 34 1 0 0.850598 6.506707 4.674695 35 1 0 -0.454813 10.488602 4.698960 36 1 0 3.738297 8.328395 6.707347 37 1 0 0.478285 4.686887 9.339036 38 1 0 0.285244 5.404485 11.496228 39 1 0 -0.384957 6.373612 13.650005 40 1 0 0.859469 10.261560 12.294698 41 1 0 1.521738 9.280156 10.118961 42 1 0 5.338644 8.148595 4.802720 43 1 0 5.601550 6.395951 4.935122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201003 0.000000 3 F 5.966646 5.290481 0.000000 4 O 2.854468 4.936053 4.232107 0.000000 5 H 3.745015 5.109011 4.333843 0.977900 0.000000 6 N 7.611923 7.029579 4.033091 4.814725 4.103873 7 N 5.595913 6.010774 4.018031 2.742557 1.924271 8 N 5.649565 6.200021 2.980575 2.947868 2.506849 9 N 2.566346 5.584985 5.317313 4.210810 5.164206 10 N 9.356015 11.597947 12.224696 11.763600 12.729024 11 C 6.848338 6.524490 4.474568 4.012538 3.153006 12 C 6.916848 6.805707 3.011918 4.247653 3.755417 13 C 4.689762 6.146920 2.790625 2.416791 2.488862 14 C 3.361562 4.917208 2.991579 1.376442 1.906190 15 C 3.715056 3.693701 2.421496 2.487966 2.935736 16 C 3.599902 2.338396 3.604961 2.809806 3.156755 17 C 4.695696 1.342226 3.992589 4.137896 4.382081 18 C 5.603877 2.405558 3.562679 5.052255 5.334634 19 C 5.807709 3.582650 2.341822 4.867298 5.124423 20 C 5.119101 4.061769 1.350629 3.805147 4.063255 21 C 2.869024 4.863585 3.256421 2.400541 3.206590 22 C 1.742666 5.001759 4.671540 2.913129 3.869967 23 C 1.714717 5.983929 7.059602 4.523084 5.441085 24 C 2.543111 6.105996 6.639589 4.952188 5.916474 25 C 3.989784 7.096841 7.678197 6.408663 7.374822 26 C 4.706869 8.059185 9.024343 7.374212 8.331596 27 C 6.082050 9.111308 10.059334 8.708558 9.671153 28 C 6.767722 9.313560 9.930231 9.180099 10.146274 29 C 6.299606 8.505117 8.730551 8.433375 9.386106 30 C 4.982863 7.368747 7.522583 7.048313 8.000131 31 C 8.198841 10.559317 11.183009 10.608366 11.574143 32 H 7.360151 6.791913 5.438353 4.591508 3.647643 33 H 7.421961 7.288263 2.757640 4.939303 4.599965 34 H 3.023049 2.592366 4.481787 2.430644 2.781915 35 H 6.223105 2.674102 4.491863 6.022680 6.354232 36 H 3.735019 5.607333 3.046008 3.327529 4.058108 37 H 2.446598 6.580432 8.095891 5.294294 6.157842 38 H 4.434277 8.161829 9.376237 7.229179 8.159207 39 H 6.779644 9.923198 11.079825 9.500619 10.453336 40 H 7.123279 8.914998 8.858473 9.049720 9.981887 41 H 4.918317 6.873598 6.585818 6.600807 7.521224 42 H 5.276688 6.504895 2.261500 3.352536 3.523521 43 H 4.703502 6.975535 3.834483 2.600442 2.705155 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185733 6.622388 6.151586 0.000000 10 N 15.683309 14.239290 13.681919 7.618350 0.000000 11 C 1.354596 1.321116 2.090492 7.815112 15.415075 12 C 1.322301 2.200081 1.340816 7.197105 14.605384 13 C 3.609925 2.432665 1.452857 4.910631 12.367690 14 C 4.481513 2.872436 2.438884 3.779966 11.382651 15 C 4.929220 3.741287 3.288780 3.587610 10.943376 16 C 5.553511 4.228412 4.209026 3.992848 11.062741 17 C 6.158082 5.194252 5.153938 4.760734 11.236665 18 C 6.438805 5.870801 5.529518 5.005397 11.054920 19 C 5.688293 5.371816 4.760353 4.974339 11.293881 20 C 4.773333 4.274064 3.541533 4.482590 11.393591 21 C 5.782195 4.334910 3.762779 2.408299 9.953455 22 C 7.086915 5.395311 5.048080 1.301417 8.877357 23 C 9.194626 7.255799 7.183831 2.306760 7.768977 24 C 9.303117 7.567965 7.258057 1.376907 6.866135 25 C 10.630409 8.981438 8.587111 2.459074 5.390405 26 C 11.808289 10.040076 9.744798 3.736846 4.831878 27 C 13.042193 11.342397 10.981893 4.876309 3.509263 28 C 13.216858 11.692515 11.194056 5.074426 2.595252 29 C 12.183997 10.806033 10.209694 4.228683 3.510612 30 C 10.857538 9.432653 8.869866 2.845154 4.833405 31 C 14.575516 13.098804 12.564726 6.476458 1.159756 32 H 2.150321 2.100299 3.131170 8.566753 16.166477 33 H 2.149884 3.228152 2.129233 7.344513 14.527661 34 H 5.853196 4.203188 4.460212 4.106137 11.182324 35 H 7.479675 6.953252 6.611687 5.421485 10.748694 36 H 6.033217 4.881987 4.038736 2.569388 9.724390 37 H 10.054823 8.033807 8.076881 3.349518 7.731840 38 H 11.850957 9.952671 9.787209 4.090805 5.633324 39 H 13.952025 12.179345 11.880541 5.838949 3.490690 40 H 12.500490 11.281378 10.589229 4.861730 3.493136 41 H 10.081113 8.808348 8.150748 2.477885 5.650069 42 H 3.933009 3.307389 2.068199 4.962140 12.158563 43 H 4.154896 2.792870 2.084976 5.128227 12.475211 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537594 0.000000 14 C 4.057804 3.615140 1.517752 0.000000 15 C 4.665122 4.126079 2.690408 1.569576 0.000000 16 C 5.054347 5.045615 3.894915 2.590704 1.480374 17 C 5.792051 5.752513 4.993729 3.828187 2.452385 18 C 6.371374 5.898914 5.311701 4.372464 2.813406 19 C 5.845655 4.983849 4.515362 3.891365 2.431947 20 C 4.893563 3.915303 3.184487 2.685756 1.470507 21 C 5.480912 4.795791 2.598837 1.469956 1.583599 22 C 6.613142 6.179071 3.885573 2.621547 2.680582 23 C 8.507389 8.409095 6.088378 4.795003 4.887526 24 C 8.799011 8.383118 6.045441 4.836617 4.720229 25 C 10.198406 9.654525 7.327717 6.190906 5.948857 26 C 11.285725 10.871161 8.492760 7.334803 7.188444 27 C 12.577083 12.064234 9.701466 8.585638 8.356035 28 C 12.885311 12.174728 9.894709 8.853116 8.478002 29 C 11.953531 11.108884 8.921425 7.939133 7.463955 30 C 10.589493 9.805588 7.594234 6.569980 6.133668 31 C 14.281631 13.511543 11.255714 10.248154 9.833335 32 H 1.080193 3.135937 4.463112 4.874484 5.434485 33 H 3.149947 1.079563 2.877023 4.063627 4.431878 34 H 5.117946 5.456189 4.160519 2.759677 2.220106 35 H 7.433665 6.950211 6.347365 5.370232 3.804046 36 H 5.954834 4.895088 2.757274 2.179012 2.211792 37 H 9.280663 9.332881 7.031751 5.736357 5.864531 38 H 11.217910 10.982641 8.579397 7.389057 7.384387 39 H 13.429650 12.999794 10.607463 9.477842 9.305275 40 H 12.378382 11.390173 9.314923 8.419293 7.845097 41 H 9.912731 9.000481 6.897964 5.947644 5.404875 42 H 4.145197 2.666202 1.086450 2.176198 2.903670 43 H 3.903791 3.175363 1.093046 2.120814 3.559833 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770733 2.379687 1.349505 0.000000 20 C 2.440750 2.731049 2.351353 1.335196 0.000000 21 C 2.639735 3.731203 4.051673 3.634799 2.644964 22 C 3.101236 4.133163 4.636595 4.574344 3.861514 23 C 4.748679 5.587722 6.304106 6.610841 6.126784 24 C 4.820596 5.534779 5.942022 6.128609 5.730794 25 C 6.057937 6.586139 6.798598 7.010524 6.774635 26 C 7.172770 7.701350 8.023787 8.331788 8.101820 27 C 8.361932 8.778683 8.965383 9.276331 9.148146 28 C 8.594878 8.893689 8.852267 9.085053 9.063452 29 C 7.698761 7.957176 7.766852 7.897429 7.906117 30 C 6.390228 6.753522 6.663897 6.770621 6.674816 31 C 9.951853 10.174457 10.047367 10.284414 10.336610 32 H 5.584080 6.248950 6.956174 6.584526 5.737149 33 H 5.523361 6.140134 6.039581 4.948751 3.931276 34 H 1.082030 2.111659 3.398284 3.852577 3.429413 35 H 3.306665 2.186946 1.088400 2.159651 3.326932 36 H 3.479173 4.384179 4.366744 3.691854 2.712020 37 H 5.576878 6.360727 7.164738 7.577312 7.136773 38 H 7.271071 7.890298 8.394316 8.754688 8.444489 39 H 9.246317 9.672989 9.930958 10.292240 10.156021 40 H 8.159526 8.315171 7.938155 7.993716 8.096908 41 H 5.799124 6.123701 5.879500 5.861393 5.785026 42 H 4.303932 5.246190 5.267677 4.263361 2.959866 43 H 4.681604 5.881407 6.294674 5.548313 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367337 0.000000 25 C 4.863530 3.588525 2.540011 1.475884 0.000000 26 C 6.093394 4.721547 3.030113 2.508630 1.400381 27 C 7.278537 5.973939 4.411368 3.779825 2.421907 28 C 7.449889 6.309356 5.210814 4.270903 2.795154 29 C 6.489524 5.520479 4.950539 3.764978 2.421746 30 C 5.130022 4.135595 3.768222 2.485830 1.399849 31 C 8.828073 7.727498 6.622265 5.706385 4.230650 32 H 6.306801 7.326951 9.050530 9.462735 10.891038 33 H 5.012065 6.463525 8.798368 8.610856 9.787094 34 H 2.964111 3.082727 4.318836 4.694230 6.024099 35 H 4.879187 5.269237 6.686450 6.235561 6.900078 36 H 1.085153 2.128073 4.478494 3.909080 4.945378 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288632 4.841093 2.739097 2.738034 2.162194 39 H 8.220130 6.866029 5.073355 4.653928 3.404737 40 H 6.950222 6.156216 5.889920 4.632596 3.404626 41 H 4.479544 3.740987 4.033405 2.677372 2.146821 42 H 2.758500 4.154251 6.488570 6.216930 7.366930 43 H 3.075841 4.110072 6.089244 6.142227 7.427010 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454822 3.721374 32 H 11.920410 13.238159 13.615093 12.733358 11.359463 33 H 11.057737 12.182152 12.177363 11.042205 9.794337 34 H 6.994760 8.256943 8.663555 7.911264 6.584014 35 H 8.078776 8.898800 8.693081 7.617465 6.647342 36 H 6.249344 7.317697 7.317627 6.245732 4.958573 37 H 2.924280 4.254502 5.284137 5.303609 4.303884 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609836 9.729641 9.773459 8.703648 7.437261 43 H 8.496279 9.720377 9.999838 9.115131 7.800442 31 32 33 34 35 31 C 0.000000 32 H 15.024427 0.000000 33 H 13.466166 4.165298 0.000000 34 H 10.051910 5.513882 6.078171 0.000000 35 H 9.798378 7.985858 7.036757 4.190486 0.000000 36 H 8.635306 6.878207 4.878368 3.973541 5.126625 37 H 6.624222 9.745084 9.776395 5.020601 7.487381 38 H 4.583604 11.783132 11.263367 6.933097 8.520492 39 H 2.674757 14.053472 13.154432 9.060933 9.851865 40 H 2.675944 13.200019 11.229123 8.494907 7.711947 41 H 4.597454 10.727463 8.922351 6.146746 5.894363 42 H 11.080973 5.194393 2.573179 4.780663 6.249043 43 H 11.362373 4.810599 3.530633 4.759373 7.313350 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588338 2.281598 0.000000 39 H 8.308002 4.709000 2.455022 0.000000 40 H 6.575961 6.321251 4.955649 4.301348 0.000000 41 H 4.178288 4.774431 4.294951 4.954973 2.477011 42 H 2.494202 7.495643 8.824400 10.685721 8.980944 43 H 3.216649 6.968730 8.502601 10.572982 9.570455 41 42 43 41 H 0.000000 42 H 6.641658 0.000000 43 H 7.199700 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248754 0.0642520 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8920750181 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8579579100 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000004 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1805 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 1805 1312. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001553 -0.000000339 0.000000109 2 9 -0.000000180 -0.000002265 -0.000000089 3 9 -0.000001261 0.000001033 -0.000000089 4 8 0.000001374 0.000000530 0.000000110 5 1 0.000001507 0.000000647 0.000000129 6 7 0.000000322 0.000001821 0.000000128 7 7 0.000001058 0.000001300 0.000000125 8 7 0.000000528 0.000001689 0.000000042 9 7 -0.000000049 0.000000003 0.000000003 10 7 -0.000001478 -0.000001423 -0.000000263 11 6 0.000001018 0.000001349 0.000000199 12 6 -0.000000036 0.000001936 0.000000069 13 6 0.000000324 0.000001738 0.000000115 14 6 0.000000460 0.000000819 0.000000059 15 6 -0.000000203 0.000000064 -0.000000043 16 6 0.000000084 -0.000000793 -0.000000058 17 6 -0.000000472 -0.000001510 -0.000000092 18 6 -0.000001402 -0.000001267 -0.000000129 19 6 -0.000001700 -0.000000392 -0.000000135 20 6 -0.000001170 0.000000208 -0.000000034 21 6 0.000000038 0.000000604 0.000000035 22 6 0.000000468 0.000000121 0.000000054 23 6 0.000001348 -0.000000648 0.000000046 24 6 0.000000501 -0.000000430 0.000000011 25 6 0.000000084 -0.000000644 -0.000000008 26 6 0.000000645 -0.000000959 -0.000000057 27 6 0.000000191 -0.000001285 -0.000000065 28 6 -0.000000703 -0.000001102 -0.000000218 29 6 -0.000001214 -0.000000633 -0.000000228 30 6 -0.000000843 -0.000000594 -0.000000126 31 6 -0.000001212 -0.000001102 0.000000209 32 1 0.000001462 0.000001093 0.000000139 33 1 -0.000000645 0.000002301 0.000000069 34 1 0.000000790 -0.000000946 -0.000000006 35 1 -0.000001832 -0.000001826 -0.000000182 36 1 -0.000000483 0.000001046 0.000000024 37 1 0.000001846 -0.000001005 0.000000070 38 1 0.000001324 -0.000001042 0.000000049 39 1 0.000000580 -0.000001399 0.000000004 40 1 -0.000001967 -0.000000602 -0.000000142 41 1 -0.000001228 -0.000000285 -0.000000090 42 1 -0.000000294 0.000002021 0.000000080 43 1 0.000000868 0.000002168 0.000000175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002301 RMS 0.000000918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000065 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 33 44 52 DE= -2.32D-11 DEPred=-1.08D-11 R= 2.15D+00 Trust test= 2.15D+00 RLast= 3.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00203 0.00235 0.00347 0.00541 0.01052 Eigenvalues --- 0.01241 0.01359 0.01440 0.01566 0.01797 Eigenvalues --- 0.01870 0.01873 0.01936 0.02032 0.02064 Eigenvalues --- 0.02086 0.02108 0.02150 0.02159 0.02191 Eigenvalues --- 0.02202 0.02211 0.02225 0.02240 0.02367 Eigenvalues --- 0.02412 0.02520 0.02553 0.02564 0.02642 Eigenvalues --- 0.02804 0.03508 0.04217 0.05217 0.05448 Eigenvalues --- 0.05745 0.05818 0.06480 0.06854 0.07100 Eigenvalues --- 0.07415 0.08185 0.09215 0.10280 0.12148 Eigenvalues --- 0.13139 0.14285 0.15679 0.15828 0.15913 Eigenvalues --- 0.15971 0.15991 0.16002 0.16011 0.16113 Eigenvalues --- 0.16523 0.17527 0.19172 0.19779 0.20573 Eigenvalues --- 0.21979 0.22304 0.22855 0.23118 0.23706 Eigenvalues --- 0.23918 0.24188 0.24521 0.24592 0.24972 Eigenvalues --- 0.25035 0.25148 0.25964 0.26246 0.27723 Eigenvalues --- 0.29494 0.29831 0.30154 0.30842 0.32211 Eigenvalues --- 0.33213 0.33941 0.34323 0.34828 0.34935 Eigenvalues --- 0.35026 0.35195 0.35284 0.35356 0.35410 Eigenvalues --- 0.35421 0.35440 0.35587 0.35763 0.35852 Eigenvalues --- 0.36004 0.36098 0.36781 0.40204 0.42079 Eigenvalues --- 0.42515 0.43134 0.43781 0.45820 0.46445 Eigenvalues --- 0.46605 0.47777 0.48077 0.49039 0.49837 Eigenvalues --- 0.50446 0.50825 0.51775 0.52268 0.53574 Eigenvalues --- 0.54017 0.56224 0.56543 0.57807 0.60276 Eigenvalues --- 0.64191 0.68348 1.28298 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.09559423D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36997 0.63003 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001243 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 -0.00000 0.00000 0.00000 3.29316 R2 3.24035 -0.00000 0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 -0.00000 -0.00000 0.00000 -0.00000 2.53644 R4 2.55232 0.00000 -0.00000 0.00000 0.00000 2.55232 R5 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 -0.00000 0.00000 -0.00000 0.00000 2.60110 R7 2.55982 0.00000 -0.00000 0.00000 0.00000 2.55982 R8 2.49879 -0.00000 0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 0.00000 -0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 -0.00000 -0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 0.00000 -0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 0.00000 0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 -0.00000 -0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 0.00000 -0.00000 0.00000 -0.00000 2.04127 R17 2.04008 -0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86814 0.00000 0.00000 0.00000 0.00000 2.86814 R19 2.05309 0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 0.00000 -0.00000 0.00000 0.00000 2.06556 R21 2.96607 0.00000 -0.00000 -0.00000 -0.00000 2.96607 R22 2.77781 0.00000 0.00000 0.00000 0.00000 2.77781 R23 2.79750 -0.00000 0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 0.00000 0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 -0.00000 -0.00000 0.00000 0.00000 2.99257 R26 2.54414 -0.00000 -0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 -0.00000 0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R29 2.55019 -0.00000 -0.00000 0.00000 -0.00000 2.55019 R30 2.05678 -0.00000 -0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 0.00000 -0.00000 0.00000 0.00000 2.52315 R32 2.79137 0.00000 0.00000 -0.00000 0.00000 2.79137 R33 2.05064 0.00000 -0.00000 0.00000 0.00000 2.05064 R34 2.58389 -0.00000 -0.00000 0.00000 0.00000 2.58389 R35 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R36 2.78902 -0.00000 -0.00000 0.00000 0.00000 2.78902 R37 2.64634 -0.00000 -0.00000 0.00000 -0.00000 2.64634 R38 2.64533 -0.00000 -0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R42 2.04842 0.00000 -0.00000 0.00000 0.00000 2.04842 R43 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R44 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 R45 2.61927 0.00000 -0.00000 0.00000 0.00000 2.61928 R46 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R47 2.04723 -0.00000 -0.00000 0.00000 0.00000 2.04723 A1 1.55370 -0.00000 0.00000 -0.00000 -0.00000 1.55370 A2 1.86579 -0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79392 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-0.90515 D37 2.88213 0.00000 -0.00000 0.00000 0.00000 2.88213 D38 1.57682 0.00000 -0.00000 0.00000 0.00000 1.57682 D39 -0.03496 0.00000 0.00000 0.00000 0.00000 -0.03496 D40 -2.58470 0.00000 0.00000 0.00000 0.00000 -2.58470 D41 2.44943 -0.00000 0.00000 0.00000 0.00000 2.44943 D42 -0.10031 -0.00000 0.00000 -0.00000 0.00000 -0.10031 D43 0.07800 0.00000 -0.00000 -0.00000 -0.00000 0.07800 D44 2.67106 0.00000 -0.00000 0.00000 -0.00000 2.67106 D45 -2.39295 0.00000 -0.00000 -0.00000 -0.00000 -2.39296 D46 0.20010 0.00000 -0.00000 0.00000 0.00000 0.20010 D47 -2.89969 -0.00000 -0.00000 -0.00000 -0.00000 -2.89969 D48 0.25883 -0.00000 -0.00000 -0.00000 -0.00000 0.25883 D49 -0.27818 -0.00000 -0.00000 -0.00000 -0.00000 -0.27818 D50 2.88034 0.00000 -0.00000 -0.00000 -0.00000 2.88034 D51 2.27673 -0.00000 -0.00000 -0.00000 -0.00000 2.27672 D52 -0.84794 -0.00000 -0.00000 -0.00000 -0.00000 -0.84794 D53 0.06502 0.00000 0.00000 0.00000 0.00000 0.06503 D54 3.09161 0.00000 0.00000 0.00000 0.00000 3.09161 D55 -2.50839 0.00000 0.00000 0.00000 0.00000 -2.50838 D56 0.51820 0.00000 0.00000 0.00000 0.00000 0.51820 D57 1.22660 0.00000 0.00000 0.00000 0.00000 1.22660 D58 -2.03000 0.00000 0.00000 0.00000 0.00000 -2.03000 D59 -0.22249 0.00000 0.00000 0.00000 0.00000 -0.22249 D60 -2.56454 0.00000 0.00000 0.00000 0.00000 -2.56454 D61 2.28300 0.00000 -0.00000 -0.00000 -0.00000 2.28300 D62 -0.05905 0.00000 -0.00000 0.00000 0.00000 -0.05905 D63 3.13257 0.00000 0.00000 0.00000 0.00000 3.13257 D64 -0.20337 0.00000 0.00000 0.00000 0.00000 -0.20337 D65 -0.02615 0.00000 -0.00000 0.00000 0.00000 -0.02615 D66 2.92110 -0.00000 -0.00000 0.00000 0.00000 2.92110 D67 -2.83580 -0.00000 0.00000 -0.00000 -0.00000 -2.83580 D68 0.48865 -0.00000 0.00000 -0.00000 -0.00000 0.48865 D69 0.49639 0.00000 0.00000 -0.00000 -0.00000 0.49639 D70 -2.46235 0.00000 0.00000 -0.00000 -0.00000 -2.46235 D71 -0.26150 -0.00000 -0.00000 0.00000 -0.00000 -0.26150 D72 2.68490 -0.00000 -0.00000 0.00000 0.00000 2.68490 D73 2.76703 0.00000 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0.00000 0.00888 D92 -3.12012 0.00000 0.00000 -0.00000 -0.00000 -3.12012 D93 3.13415 -0.00000 -0.00000 -0.00000 -0.00000 3.13415 D94 -0.00644 -0.00000 -0.00000 -0.00000 -0.00000 -0.00644 D95 -0.00693 -0.00000 -0.00000 -0.00000 -0.00000 -0.00693 D96 3.13567 0.00000 0.00000 -0.00000 -0.00000 3.13567 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D99 3.12443 0.00000 -0.00000 0.00000 0.00000 3.12443 D100 -0.01088 0.00000 -0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 -0.00000 -0.00000 -0.00000 -0.00000 -0.00138 D102 -3.13954 -0.00000 -0.00000 -0.00000 -0.00000 -3.13954 D103 3.13395 0.00000 -0.00000 0.00000 0.00000 3.13395 D104 -0.00421 -0.00000 -0.00000 0.00000 -0.00000 -0.00421 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14002 -0.00000 -0.00000 0.00000 0.00000 -3.14002 D107 3.14145 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00186 0.00000 -0.00000 0.00000 0.00000 -0.00186 D109 0.00092 0.00000 0.00000 -0.00000 -0.00000 0.00091 D110 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 0.00000 0.00000 -0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.207015D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695300 5.257314 7.294693 2 9 0 -1.100814 8.022686 3.891037 3 9 0 3.912796 9.708380 3.997480 4 8 0 3.114899 5.640130 4.848026 5 1 0 3.295259 5.419605 3.912544 6 7 0 5.250487 7.453937 0.932544 7 7 0 4.383824 6.031064 2.448316 8 7 0 4.972027 7.081499 3.069411 9 7 0 2.056594 7.510309 8.469262 10 7 0 -0.504622 9.396278 15.391874 11 6 0 4.574682 6.304209 1.169913 12 6 0 5.477663 7.916546 2.150272 13 6 0 4.954540 7.172625 4.519302 14 6 0 3.552134 6.930091 5.046565 15 6 0 2.440560 8.033169 4.940791 16 6 0 1.079875 7.561382 4.598063 17 6 0 0.133644 8.438830 4.214313 18 6 0 0.374080 9.858627 4.381666 19 6 0 1.662514 10.257979 4.341432 20 6 0 2.679086 9.399450 4.452144 21 6 0 3.098860 7.552768 6.298599 22 6 0 2.318458 6.883474 7.359222 23 6 0 1.041589 5.476938 8.864623 24 6 0 1.332576 6.725911 9.338970 25 6 0 0.939176 7.282747 10.647941 26 6 0 0.403086 6.470683 11.655029 27 6 0 0.027920 7.009342 12.875157 28 6 0 0.191209 8.379806 13.107594 29 6 0 0.732401 9.200522 12.112262 30 6 0 1.102055 8.651024 10.894653 31 6 0 -0.193620 8.942248 14.371008 32 1 0 4.213543 5.650004 0.389905 33 1 0 5.989138 8.831485 2.408605 34 1 0 0.850601 6.506703 4.674706 35 1 0 -0.454810 10.488598 4.698984 36 1 0 3.738307 8.328390 6.707347 37 1 0 0.478300 4.686882 9.339041 38 1 0 0.285238 5.404488 11.496226 39 1 0 -0.384975 6.373620 13.649997 40 1 0 0.859468 10.261562 12.294691 41 1 0 1.521750 9.280153 10.118961 42 1 0 5.338648 8.148592 4.802716 43 1 0 5.601553 6.395947 4.935112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201002 0.000000 3 F 5.966648 5.290480 0.000000 4 O 2.854468 4.936055 4.232106 0.000000 5 H 3.745015 5.109007 4.333838 0.977900 0.000000 6 N 7.611928 7.029594 4.033084 4.814731 4.103879 7 N 5.595912 6.010762 4.018013 2.742556 1.924272 8 N 5.649566 6.200024 2.980568 2.947870 2.506853 9 N 2.566347 5.584971 5.317315 4.210811 5.164205 10 N 9.356016 11.597908 12.224696 11.763601 12.729024 11 C 6.848340 6.524488 4.474551 4.012541 3.153010 12 C 6.916853 6.805725 3.011919 4.247658 3.755423 13 C 4.689761 6.146921 2.790624 2.416791 2.488864 14 C 3.361561 4.917208 2.991579 1.376442 1.906189 15 C 3.715057 3.693700 2.421496 2.487966 2.935731 16 C 3.599902 2.338396 3.604960 2.809807 3.156750 17 C 4.695696 1.342226 3.992589 4.137897 4.382076 18 C 5.603877 2.405558 3.562679 5.052256 5.334629 19 C 5.807709 3.582650 2.341822 4.867298 5.124418 20 C 5.119102 4.061769 1.350629 3.805146 4.063250 21 C 2.869024 4.863583 3.256424 2.400542 3.206589 22 C 1.742667 5.001753 4.671543 2.913130 3.869966 23 C 1.714717 5.983918 7.059604 4.523085 5.441085 24 C 2.543111 6.105980 6.639591 4.952188 5.916473 25 C 3.989784 7.096818 7.678199 6.408664 7.374822 26 C 4.706869 8.059156 9.024345 7.374215 8.331597 27 C 6.082051 9.111275 10.059335 8.708560 9.671153 28 C 6.767722 9.313527 9.930231 9.180100 10.146273 29 C 6.299606 8.505088 8.730551 8.433375 9.386104 30 C 4.982863 7.368723 7.522584 7.048313 8.000129 31 C 8.198841 10.559280 11.183009 10.608368 11.574142 32 H 7.360153 6.791903 5.438333 4.591510 3.647645 33 H 7.421967 7.288291 2.757656 4.939309 4.599972 34 H 3.023049 2.592366 4.481786 2.430645 2.781910 35 H 6.223104 2.674102 4.491863 6.022680 6.354226 36 H 3.735019 5.607330 3.046013 3.327530 4.058108 37 H 2.446598 6.580421 8.095892 5.294294 6.157841 38 H 4.434277 8.161802 9.376239 7.229182 8.159209 39 H 6.779644 9.923162 11.079826 9.500622 10.453337 40 H 7.123279 8.914969 8.858472 9.049719 9.981884 41 H 4.918317 6.873580 6.585818 6.600806 7.521221 42 H 5.276687 6.504897 2.261503 3.352535 3.523523 43 H 4.703501 6.975536 3.834483 2.600441 2.705158 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185735 6.622384 6.151587 0.000000 10 N 15.683310 14.239287 13.681922 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815110 15.415071 12 C 1.322300 2.200080 1.340816 7.197109 14.605388 13 C 3.609925 2.432666 1.452858 4.910632 12.367696 14 C 4.481516 2.872431 2.438885 3.779967 11.382652 15 C 4.929224 3.741274 3.288779 3.587607 10.943368 16 C 5.553520 4.228400 4.209027 3.992840 11.062723 17 C 6.158093 5.194238 5.153940 4.760723 11.236635 18 C 6.438813 5.870785 5.529517 5.005386 11.054889 19 C 5.688297 5.371799 4.760351 4.974332 11.293861 20 C 4.773334 4.274048 3.541529 4.482587 11.393581 21 C 5.782197 4.334904 3.762778 2.408299 9.953456 22 C 7.086918 5.395307 5.048081 1.301417 8.877357 23 C 9.194630 7.255797 7.183832 2.306760 7.768977 24 C 9.303120 7.567962 7.258059 1.376907 6.866135 25 C 10.630411 8.981434 8.587112 2.459074 5.390405 26 C 11.808293 10.040076 9.744802 3.736847 4.831879 27 C 13.042196 11.342396 10.981897 4.876310 3.509264 28 C 13.216859 11.692511 11.194058 5.074427 2.595252 29 C 12.183996 10.806027 10.209694 4.228683 3.510613 30 C 10.857538 9.432646 8.869865 2.845153 4.833406 31 C 14.575517 13.098801 12.564728 6.476459 1.159755 32 H 2.150321 2.100299 3.131170 8.566749 16.166470 33 H 2.149884 3.228152 2.129233 7.344520 14.527670 34 H 5.853206 4.203179 4.460214 4.106130 11.182307 35 H 7.479683 6.953236 6.611686 5.421472 10.748654 36 H 6.033217 4.881982 4.038735 2.569389 9.724394 37 H 10.054828 8.033806 8.076883 3.349518 7.731840 38 H 11.850963 9.952673 9.787215 4.090806 5.633324 39 H 13.952030 12.179346 11.880546 5.838950 3.490690 40 H 12.500488 11.281370 10.589228 4.861729 3.493136 41 H 10.081111 8.808339 8.150745 2.477884 5.650070 42 H 3.933008 3.307388 2.068199 4.962141 12.158568 43 H 4.154894 2.792877 2.084976 5.128231 12.475225 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057803 3.615145 1.517752 0.000000 15 C 4.665116 4.126087 2.690407 1.569576 0.000000 16 C 5.054342 5.045628 3.894915 2.590704 1.480374 17 C 5.792046 5.752529 4.993730 3.828186 2.452385 18 C 6.371365 5.898928 5.311701 4.372463 2.813406 19 C 5.845644 4.983859 4.515361 3.891364 2.431947 20 C 4.893551 3.915311 3.184487 2.685755 1.470507 21 C 5.480909 4.795795 2.598837 1.469956 1.583599 22 C 6.613141 6.179075 3.885574 2.621547 2.680581 23 C 8.507390 8.409099 6.088379 4.795003 4.887525 24 C 8.799010 8.383122 6.045442 4.836617 4.720226 25 C 10.198404 9.654529 7.327720 6.190906 5.948853 26 C 11.285725 10.871167 8.492765 7.334804 7.188439 27 C 12.577082 12.064240 9.701472 8.585640 8.356029 28 C 12.885308 12.174732 9.894714 8.853116 8.477996 29 C 11.953525 11.108886 8.921428 7.939132 7.463948 30 C 10.589488 9.805591 7.594235 6.569979 6.133663 31 C 14.281627 13.511547 11.255720 10.248155 9.833328 32 H 1.080193 3.135937 4.463112 4.874482 5.434474 33 H 3.149947 1.079563 2.877022 4.063634 4.431893 34 H 5.117945 5.456201 4.160519 2.759677 2.220106 35 H 7.433656 6.950225 6.347365 5.370231 3.804046 36 H 5.954831 4.895090 2.757274 2.179013 2.211792 37 H 9.280665 9.332886 7.031751 5.736357 5.864530 38 H 11.217913 10.982649 8.579403 7.389060 7.384383 39 H 13.429651 12.999801 10.607470 9.477844 9.305269 40 H 12.378374 11.390174 9.314925 8.419292 7.845090 41 H 9.912724 9.000482 6.897963 5.947642 5.404870 42 H 4.145197 2.666202 1.086451 2.176198 2.903670 43 H 3.903794 3.175358 1.093047 2.120814 3.559833 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770733 2.379687 1.349505 0.000000 20 C 2.440749 2.731049 2.351353 1.335196 0.000000 21 C 2.639734 3.731201 4.051671 3.634798 2.644964 22 C 3.101232 4.133158 4.636591 4.574342 3.861513 23 C 4.748674 5.587714 6.304099 6.610837 6.126782 24 C 4.820588 5.534767 5.942010 6.128601 5.730791 25 C 6.057925 6.586120 6.798580 7.010512 6.774630 26 C 7.172757 7.701329 8.023766 8.331775 8.101814 27 C 8.361916 8.778658 8.965358 9.276315 9.148139 28 C 8.594862 8.893663 8.852241 9.085036 9.063443 29 C 7.698747 7.957154 7.766828 7.897413 7.906109 30 C 6.390216 6.753503 6.663877 6.770608 6.674810 31 C 9.951836 10.174429 10.047338 10.284395 10.336601 32 H 5.584070 6.248938 6.956158 6.584508 5.737133 33 H 5.523382 6.140160 6.039607 4.948775 3.931295 34 H 1.082030 2.111659 3.398284 3.852577 3.429413 35 H 3.306665 2.186946 1.088400 2.159651 3.326932 36 H 3.479172 4.384177 4.366742 3.691853 2.712021 37 H 5.576874 6.360719 7.164731 7.577308 7.136772 38 H 7.271059 7.890277 8.394297 8.754676 8.444484 39 H 9.246301 9.672962 9.930932 10.292223 10.156014 40 H 8.159512 8.315148 7.938131 7.993699 8.096900 41 H 5.799115 6.123686 5.879483 5.861382 5.785020 42 H 4.303933 5.246191 5.267678 4.263362 2.959868 43 H 4.681604 5.881407 6.294674 5.548313 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540011 1.475884 0.000000 26 C 6.093395 4.721547 3.030112 2.508630 1.400381 27 C 7.278538 5.973939 4.411368 3.779826 2.421907 28 C 7.449889 6.309357 5.210814 4.270903 2.795154 29 C 6.489523 5.520479 4.950539 3.764978 2.421746 30 C 5.130021 4.135595 3.768222 2.485830 1.399849 31 C 8.828073 7.727499 6.622265 5.706385 4.230650 32 H 6.306797 7.326948 9.050530 9.462733 10.891035 33 H 5.012073 6.463532 8.798375 8.610863 9.787102 34 H 2.964110 3.082724 4.318831 4.694222 6.024088 35 H 4.879184 5.269232 6.686441 6.235546 6.900056 36 H 1.085153 2.128073 4.478494 3.909082 4.945380 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288634 4.841094 2.739097 2.738034 2.162194 39 H 8.220132 6.866029 5.073355 4.653928 3.404737 40 H 6.950221 6.156216 5.889920 4.632596 3.404626 41 H 4.479542 3.740985 4.033405 2.677372 2.146821 42 H 2.758499 4.154250 6.488570 6.216931 7.366932 43 H 3.075842 4.110074 6.089246 6.142231 7.427017 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920408 13.238156 13.615087 12.733350 11.359455 33 H 11.057745 12.182161 12.177371 11.042212 9.794343 34 H 6.994747 8.256928 8.663540 7.911250 6.584003 35 H 8.078750 8.898768 8.693047 7.617435 6.647318 36 H 6.249347 7.317701 7.317630 6.245734 4.958574 37 H 2.924279 4.254501 5.284137 5.303610 4.303884 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406543 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871012 3.393065 2.145382 1.083350 42 H 8.609840 9.729647 9.773463 8.703650 7.437261 43 H 8.496290 9.720389 9.999849 9.115140 7.800448 31 32 33 34 35 31 C 0.000000 32 H 15.024421 0.000000 33 H 13.466175 4.165298 0.000000 34 H 10.051894 5.513876 6.078189 0.000000 35 H 9.798341 7.985842 7.036784 4.190486 0.000000 36 H 8.635310 6.878203 4.878373 3.973540 5.126622 37 H 6.624222 9.745085 9.776401 5.020596 7.487372 38 H 4.583604 11.783134 11.263376 6.933084 8.520467 39 H 2.674757 14.053471 13.154441 9.060917 9.851831 40 H 2.675944 13.200009 11.229129 8.494894 7.711916 41 H 4.597454 10.727453 8.922356 6.146737 5.894343 42 H 11.080979 5.194392 2.573179 4.780664 6.249043 43 H 11.362386 4.810604 3.530624 4.759372 7.313350 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588343 2.281596 0.000000 39 H 8.308007 4.708999 2.455022 0.000000 40 H 6.575962 6.321251 4.955649 4.301348 0.000000 41 H 4.178287 4.774432 4.294951 4.954973 2.477011 42 H 2.494200 7.495643 8.824406 10.685727 8.980945 43 H 3.216650 6.968731 8.502613 10.572996 9.570463 41 42 43 41 H 0.000000 42 H 6.641656 0.000000 43 H 7.199703 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248760 0.0642521 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8926059888 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8584888658 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000021 -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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1874 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2781 1251. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001546 -0.000000225 0.000000068 2 9 -0.000000209 -0.000002291 -0.000000173 3 9 -0.000001351 0.000001026 0.000000025 4 8 0.000001309 0.000000537 0.000000155 5 1 0.000001542 0.000000621 0.000000104 6 7 0.000000221 0.000001762 0.000000123 7 7 0.000001342 0.000001208 0.000000117 8 7 0.000000422 0.000001716 0.000000167 9 7 0.000000022 -0.000000030 -0.000000028 10 7 -0.000001434 -0.000001409 -0.000000107 11 6 0.000001079 0.000001313 0.000000075 12 6 -0.000000172 0.000002049 0.000000100 13 6 0.000000327 0.000001727 0.000000126 14 6 0.000000591 0.000000892 0.000000065 15 6 -0.000000300 0.000000089 0.000000092 16 6 0.000000104 -0.000000817 -0.000000023 17 6 -0.000000447 -0.000001409 -0.000000096 18 6 -0.000001429 -0.000001296 -0.000000199 19 6 -0.000001627 -0.000000563 -0.000000125 20 6 -0.000001066 0.000000331 -0.000000109 21 6 0.000000034 0.000000578 0.000000021 22 6 0.000000433 0.000000140 -0.000000011 23 6 0.000001271 -0.000000665 0.000000075 24 6 0.000000491 -0.000000456 0.000000003 25 6 0.000000065 -0.000000664 -0.000000027 26 6 0.000000536 -0.000000956 0.000000036 27 6 0.000000230 -0.000001112 -0.000000037 28 6 -0.000000714 -0.000001014 -0.000000037 29 6 -0.000001264 -0.000000777 -0.000000081 30 6 -0.000000835 -0.000000473 -0.000000055 31 6 -0.000001108 -0.000001286 -0.000000307 32 1 0.000001528 0.000001054 0.000000148 33 1 -0.000000708 0.000002361 0.000000067 34 1 0.000000773 -0.000000978 0.000000009 35 1 -0.000001845 -0.000001796 -0.000000214 36 1 -0.000000481 0.000001013 0.000000000 37 1 0.000001842 -0.000001017 0.000000077 38 1 0.000001302 -0.000001053 0.000000033 39 1 0.000000615 -0.000001401 -0.000000037 40 1 -0.000001931 -0.000000639 -0.000000165 41 1 -0.000001238 -0.000000285 -0.000000098 42 1 -0.000000309 0.000001998 0.000000074 43 1 0.000000843 0.000002195 0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002361 RMS 0.000000920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000075 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 32 33 44 53 DE= 6.82D-12 DEPred=-1.21D-11 R=-5.65D-01 Trust test=-5.65D-01 RLast= 4.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00197 0.00236 0.00335 0.00588 0.00953 Eigenvalues --- 0.01199 0.01386 0.01460 0.01569 0.01804 Eigenvalues --- 0.01867 0.01890 0.01946 0.01976 0.02058 Eigenvalues --- 0.02076 0.02104 0.02150 0.02159 0.02189 Eigenvalues --- 0.02200 0.02212 0.02227 0.02233 0.02385 Eigenvalues --- 0.02408 0.02522 0.02526 0.02566 0.02726 Eigenvalues --- 0.02818 0.03498 0.04531 0.05210 0.05516 Eigenvalues --- 0.05772 0.05861 0.06520 0.06895 0.07040 Eigenvalues --- 0.07590 0.08173 0.09193 0.10163 0.12190 Eigenvalues --- 0.13104 0.14298 0.15674 0.15824 0.15920 Eigenvalues --- 0.15981 0.15993 0.16003 0.16015 0.16116 Eigenvalues --- 0.16499 0.17547 0.19182 0.19562 0.20545 Eigenvalues --- 0.21968 0.22356 0.22867 0.23304 0.23697 Eigenvalues --- 0.23923 0.24152 0.24565 0.24632 0.24994 Eigenvalues --- 0.25040 0.25202 0.25972 0.26239 0.27595 Eigenvalues --- 0.29714 0.30134 0.30533 0.30832 0.32158 Eigenvalues --- 0.33213 0.34334 0.34443 0.34952 0.34979 Eigenvalues --- 0.35068 0.35236 0.35289 0.35359 0.35412 Eigenvalues --- 0.35432 0.35442 0.35585 0.35762 0.35928 Eigenvalues --- 0.36011 0.36148 0.37246 0.40548 0.42122 Eigenvalues --- 0.42525 0.43418 0.44176 0.45813 0.46574 Eigenvalues --- 0.46616 0.48011 0.48504 0.49110 0.49927 Eigenvalues --- 0.50579 0.50978 0.51568 0.52400 0.53279 Eigenvalues --- 0.54177 0.56150 0.56529 0.57814 0.60504 Eigenvalues --- 0.64188 0.69539 1.28391 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.29459313D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97376751D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004352 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 0.00000 -0.00000 -0.00000 3.29316 R2 3.24034 0.00000 0.00000 0.00000 0.00000 3.24035 R3 2.53644 0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 -0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 -0.00000 0.00000 -0.00000 -0.00000 2.55981 R8 2.49879 0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 -0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 -0.00000 0.00000 0.00000 0.00000 2.45932 R14 2.60198 0.00000 0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 0.00000 0.00000 0.00000 0.00000 2.04127 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 -0.00000 0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 -0.00000 0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R21 2.96607 -0.00000 0.00000 0.00000 0.00000 2.96607 R22 2.77781 -0.00000 0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 0.00000 0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 0.00000 0.00000 0.00000 0.00000 2.77886 R25 2.99257 0.00000 0.00000 0.00000 0.00000 2.99257 R26 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R27 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R28 2.73954 -0.00000 0.00000 -0.00000 -0.00000 2.73954 R29 2.55019 -0.00000 0.00000 0.00000 0.00000 2.55020 R30 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R31 2.52315 -0.00000 0.00000 0.00000 0.00000 2.52315 R32 2.79137 -0.00000 0.00000 -0.00000 -0.00000 2.79136 R33 2.05064 -0.00000 0.00000 0.00000 0.00000 2.05064 R34 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R36 2.78902 0.00000 0.00000 0.00000 0.00000 2.78902 R37 2.64634 0.00000 0.00000 -0.00000 -0.00000 2.64634 R38 2.64533 0.00000 0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R41 2.64485 -0.00000 0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 -0.00000 0.00000 0.00000 0.00000 2.04842 R43 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R44 2.71270 -0.00000 0.00000 0.00000 0.00000 2.71270 R45 2.61928 -0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 R47 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.55370 0.00000 0.00000 0.00000 0.00000 1.55370 A2 1.86579 -0.00000 0.00000 0.00000 0.00000 1.86580 A3 1.79392 0.00000 0.00000 0.00000 0.00000 1.79392 A4 1.79324 0.00000 0.00000 -0.00000 -0.00000 1.79324 A5 1.90961 -0.00000 0.00000 0.00000 0.00000 1.90961 A6 2.09550 0.00000 0.00000 -0.00000 -0.00000 2.09550 A7 2.27783 0.00000 0.00000 0.00000 0.00000 2.27783 A8 1.94999 0.00000 0.00000 0.00000 0.00000 1.94999 A9 2.00108 -0.00000 0.00000 -0.00000 -0.00000 2.00108 A10 2.15832 0.00000 0.00000 -0.00000 -0.00000 2.15832 A11 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A12 1.92690 -0.00000 0.00000 -0.00000 -0.00000 1.92690 A13 2.21214 -0.00000 0.00000 -0.00000 -0.00000 2.21213 A14 2.14415 0.00000 0.00000 0.00000 0.00000 2.14415 A15 1.92601 0.00000 0.00000 -0.00000 -0.00000 1.92600 A16 1.88853 0.00000 0.00000 0.00000 0.00000 1.88853 A17 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A18 1.96016 -0.00000 0.00000 -0.00000 -0.00000 1.96016 A19 1.87680 0.00000 0.00000 0.00000 0.00000 1.87680 A20 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A21 1.97487 0.00000 0.00000 -0.00000 -0.00000 1.97487 A22 2.00860 0.00000 0.00000 -0.00000 -0.00000 2.00859 A23 2.00633 0.00000 0.00000 -0.00000 -0.00000 2.00633 A24 2.11608 -0.00000 0.00000 0.00000 0.00000 2.11609 A25 2.10962 -0.00000 0.00000 0.00000 0.00000 2.10962 A26 2.02926 0.00000 0.00000 -0.00000 -0.00000 2.02926 A27 2.16578 -0.00000 0.00000 -0.00000 -0.00000 2.16578 A28 1.94794 -0.00000 0.00000 0.00000 0.00000 1.94794 A29 2.07592 0.00000 0.00000 0.00001 0.00001 2.07592 A30 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A31 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A32 2.08174 0.00000 0.00000 0.00000 0.00000 2.08174 A33 2.10196 0.00000 0.00000 -0.00000 -0.00000 2.10196 A34 2.10946 0.00000 0.00000 -0.00000 -0.00000 2.10946 A35 2.07600 -0.00000 0.00000 0.00000 0.00000 2.07600 A36 2.08154 0.00000 0.00000 0.00000 0.00000 2.08154 A37 2.03166 -0.00000 0.00000 0.00000 0.00000 2.03166 A38 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 A39 2.17064 -0.00000 0.00000 -0.00000 -0.00000 2.17064 A40 2.13431 0.00000 0.00000 -0.00000 -0.00000 2.13431 A41 2.06297 -0.00000 0.00000 0.00000 0.00000 2.06297 A42 2.11820 -0.00000 0.00000 -0.00000 -0.00000 2.11820 A43 2.09610 0.00000 0.00000 0.00000 0.00000 2.09610 A44 2.19267 0.00000 0.00000 0.00000 0.00000 2.19267 A45 2.02851 -0.00000 0.00000 -0.00000 -0.00000 2.02851 A46 2.13351 0.00000 0.00000 0.00001 0.00001 2.13352 A47 1.92954 -0.00000 0.00000 -0.00000 -0.00000 1.92953 A48 1.94413 -0.00000 0.00000 -0.00000 -0.00000 1.94413 A49 1.99225 -0.00000 0.00000 0.00000 0.00000 1.99225 A50 2.19586 0.00000 0.00000 0.00000 0.00000 2.19586 A51 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A52 1.93209 -0.00000 0.00000 -0.00000 -0.00000 1.93209 A53 2.10284 0.00000 0.00000 -0.00000 -0.00000 2.10284 A54 2.24820 0.00000 0.00000 0.00000 0.00000 2.24820 A55 1.99670 -0.00000 0.00000 -0.00000 -0.00000 1.99670 A56 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A57 2.20879 0.00000 0.00000 0.00000 0.00000 2.20879 A58 2.11891 -0.00000 0.00000 -0.00000 -0.00000 2.11891 A59 2.08757 0.00000 0.00000 0.00000 0.00000 2.08757 A60 2.07671 -0.00000 0.00000 0.00000 0.00000 2.07671 A61 2.10775 -0.00000 0.00000 0.00000 0.00000 2.10775 A62 2.10186 0.00000 0.00000 -0.00000 -0.00000 2.10186 A63 2.07351 0.00000 0.00000 0.00000 0.00000 2.07351 A64 2.08904 0.00000 0.00000 0.00000 0.00000 2.08904 A65 2.09974 -0.00000 0.00000 0.00000 0.00000 2.09974 A66 2.09439 0.00000 0.00000 -0.00000 -0.00000 2.09439 A67 2.09603 0.00000 0.00000 -0.00000 -0.00000 2.09603 A68 2.09272 -0.00000 0.00000 0.00000 0.00000 2.09272 A69 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A70 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A71 2.09417 0.00000 0.00000 -0.00000 -0.00000 2.09417 A72 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A73 2.10749 -0.00000 0.00000 -0.00000 -0.00000 2.10749 A74 2.07889 0.00000 0.00000 0.00000 0.00000 2.07889 A75 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 A76 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 A77 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00773 -0.00000 0.00000 0.00000 0.00000 0.00774 D2 3.13443 -0.00000 0.00000 -0.00000 -0.00000 3.13443 D3 -0.00873 -0.00000 0.00000 -0.00000 -0.00000 -0.00873 D4 3.12197 0.00000 0.00000 0.00000 0.00000 3.12197 D5 -0.84940 0.00000 0.00000 0.00002 0.00002 -0.84938 D6 1.68805 -0.00000 0.00000 0.00002 0.00002 1.68807 D7 2.91111 0.00000 0.00000 0.00002 0.00002 2.91113 D8 -0.00816 0.00000 0.00000 0.00000 0.00000 -0.00816 D9 3.13412 0.00000 0.00000 0.00000 0.00000 3.13412 D10 0.00732 -0.00000 0.00000 -0.00000 -0.00000 0.00732 D11 -3.13052 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D12 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 D13 3.11970 0.00000 0.00000 -0.00000 -0.00000 3.11970 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13673 -0.00000 0.00000 -0.00000 -0.00000 -3.13673 D16 -0.00450 -0.00000 0.00000 0.00000 0.00000 -0.00450 D17 3.13350 -0.00000 0.00000 -0.00000 -0.00000 3.13350 D18 -3.12184 -0.00000 0.00000 0.00001 0.00001 -3.12183 D19 0.01617 -0.00000 0.00000 0.00001 0.00001 0.01617 D20 -0.84256 -0.00000 0.00000 -0.00004 -0.00004 -0.84259 D21 -2.99357 -0.00000 0.00000 -0.00004 -0.00004 -2.99361 D22 1.21627 -0.00000 0.00000 -0.00003 -0.00003 1.21623 D23 2.27260 -0.00000 0.00000 -0.00004 -0.00004 2.27256 D24 0.12159 -0.00000 0.00000 -0.00004 -0.00004 0.12155 D25 -1.95176 -0.00000 0.00000 -0.00004 -0.00004 -1.95180 D26 -0.00443 0.00000 0.00000 0.00000 0.00000 -0.00443 D27 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13207 D28 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D29 -3.13471 -0.00000 0.00000 -0.00001 -0.00001 -3.13472 D30 1.17088 -0.00000 0.00000 -0.00001 -0.00001 1.17087 D31 -1.32503 -0.00000 0.00000 -0.00001 -0.00001 -1.32503 D32 -2.63034 -0.00000 0.00000 -0.00001 -0.00001 -2.63035 D33 -3.00356 -0.00000 0.00000 -0.00001 -0.00001 -3.00356 D34 0.78373 -0.00000 0.00000 -0.00000 -0.00000 0.78372 D35 -0.52159 -0.00000 0.00000 -0.00001 -0.00001 -0.52159 D36 -0.90515 -0.00000 0.00000 -0.00000 -0.00000 -0.90516 D37 2.88213 -0.00000 0.00000 -0.00000 -0.00000 2.88213 D38 1.57682 -0.00000 0.00000 -0.00001 -0.00001 1.57681 D39 -0.03496 -0.00000 0.00000 -0.00001 -0.00001 -0.03496 D40 -2.58470 -0.00000 0.00000 -0.00001 -0.00001 -2.58471 D41 2.44943 -0.00000 0.00000 -0.00001 -0.00001 2.44942 D42 -0.10031 0.00000 0.00000 -0.00001 -0.00001 -0.10032 D43 0.07800 0.00000 0.00000 0.00001 0.00001 0.07801 D44 2.67106 -0.00000 0.00000 0.00000 0.00000 2.67106 D45 -2.39296 -0.00000 0.00000 0.00001 0.00001 -2.39295 D46 0.20010 -0.00000 0.00000 0.00001 0.00001 0.20011 D47 -2.89969 0.00000 0.00000 0.00001 0.00001 -2.89968 D48 0.25883 0.00000 0.00000 0.00000 0.00000 0.25883 D49 -0.27818 0.00000 0.00000 0.00000 0.00000 -0.27817 D50 2.88034 -0.00000 0.00000 0.00000 0.00000 2.88034 D51 2.27672 0.00000 0.00000 0.00001 0.00001 2.27673 D52 -0.84794 0.00000 0.00000 0.00000 0.00000 -0.84794 D53 0.06503 0.00000 0.00000 -0.00001 -0.00001 0.06502 D54 3.09161 0.00000 0.00000 -0.00001 -0.00001 3.09160 D55 -2.50838 -0.00000 0.00000 -0.00001 -0.00001 -2.50839 D56 0.51820 -0.00000 0.00000 -0.00001 -0.00001 0.51819 D57 1.22660 -0.00000 0.00000 -0.00001 -0.00001 1.22659 D58 -2.03000 -0.00000 0.00000 -0.00001 -0.00001 -2.03001 D59 -0.22249 0.00000 0.00000 -0.00000 -0.00000 -0.22249 D60 -2.56454 -0.00000 0.00000 -0.00000 -0.00000 -2.56454 D61 2.28300 0.00000 0.00000 0.00000 0.00000 2.28300 D62 -0.05905 0.00000 0.00000 -0.00000 -0.00000 -0.05905 D63 3.13257 -0.00000 0.00000 -0.00000 -0.00000 3.13257 D64 -0.20337 -0.00000 0.00000 -0.00000 -0.00000 -0.20337 D65 -0.02615 -0.00000 0.00000 0.00000 0.00000 -0.02615 D66 2.92110 0.00000 0.00000 0.00000 0.00000 2.92110 D67 -2.83580 0.00000 0.00000 0.00000 0.00000 -2.83580 D68 0.48865 0.00000 0.00000 0.00000 0.00000 0.48865 D69 0.49639 -0.00000 0.00000 -0.00000 -0.00000 0.49639 D70 -2.46235 -0.00000 0.00000 -0.00000 -0.00000 -2.46235 D71 -0.26150 0.00000 0.00000 -0.00000 -0.00000 -0.26150 D72 2.68490 0.00000 0.00000 -0.00000 -0.00000 2.68490 D73 2.76702 -0.00000 0.00000 0.00000 0.00000 2.76703 D74 -0.25585 -0.00000 0.00000 0.00000 0.00000 -0.25584 D75 -0.07125 -0.00000 0.00000 -0.00003 -0.00003 -0.07128 D76 3.05464 -0.00000 0.00000 -0.00003 -0.00003 3.05461 D77 1.26041 -0.00000 0.00000 -0.00002 -0.00002 1.26039 D78 -1.89687 -0.00000 0.00000 -0.00003 -0.00003 -1.89690 D79 -2.68651 -0.00000 0.00000 -0.00002 -0.00002 -2.68653 D80 0.43939 -0.00000 0.00000 -0.00003 -0.00003 0.43936 D81 0.00837 0.00000 0.00000 0.00000 0.00000 0.00837 D82 3.13965 0.00000 0.00000 0.00001 0.00001 3.13966 D83 -3.12118 -0.00000 0.00000 -0.00000 -0.00000 -3.12118 D84 0.01010 0.00000 0.00000 0.00000 0.00000 0.01011 D85 -2.95282 0.00000 0.00000 0.00002 0.00002 -2.95280 D86 0.18930 0.00000 0.00000 0.00002 0.00002 0.18932 D87 0.19952 0.00000 0.00000 0.00001 0.00001 0.19953 D88 -2.94155 -0.00000 0.00000 0.00001 0.00001 -2.94154 D89 -3.13219 -0.00000 0.00000 -0.00001 -0.00001 -3.13220 D90 0.02199 -0.00000 0.00000 -0.00000 -0.00000 0.02199 D91 0.00888 -0.00000 0.00000 -0.00000 -0.00000 0.00888 D92 -3.12012 0.00000 0.00000 0.00000 0.00000 -3.12012 D93 3.13415 0.00000 0.00000 0.00000 0.00000 3.13416 D94 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00643 D95 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D96 3.13567 -0.00000 0.00000 -0.00000 -0.00000 3.13567 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D99 3.12443 -0.00000 0.00000 -0.00000 -0.00000 3.12442 D100 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D104 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D105 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00091 0.00000 0.00000 0.00000 0.00000 0.00092 D110 3.14149 0.00000 0.00000 0.00000 0.00000 3.14150 D111 -3.13895 -0.00000 0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 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 0.000044 0.000004 NO Predicted change in Energy=-4.059203D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695238 5.257340 7.294672 2 9 0 -1.100809 8.022682 3.890942 3 9 0 3.912795 9.708395 3.997499 4 8 0 3.114885 5.640142 4.848031 5 1 0 3.295273 5.419605 3.912557 6 7 0 5.250502 7.453920 0.932567 7 7 0 4.383883 6.031028 2.448345 8 7 0 4.972039 7.081492 3.069435 9 7 0 2.056566 7.510320 8.469260 10 7 0 -0.504527 9.396240 15.391930 11 6 0 4.574741 6.304168 1.169942 12 6 0 5.477651 7.916550 2.150292 13 6 0 4.954531 7.172634 4.519325 14 6 0 3.552118 6.930104 5.046569 15 6 0 2.440541 8.033180 4.940774 16 6 0 1.079866 7.561389 4.598020 17 6 0 0.133641 8.438832 4.214245 18 6 0 0.374069 9.858630 4.381597 19 6 0 1.662503 10.257987 4.341391 20 6 0 2.679075 9.399461 4.452131 21 6 0 3.098824 7.552785 6.298593 22 6 0 2.318415 6.883492 7.359212 23 6 0 1.041536 5.476959 8.864607 24 6 0 1.332544 6.725923 9.338965 25 6 0 0.939166 7.282750 10.647946 26 6 0 0.403094 6.470678 11.655038 27 6 0 0.027954 7.009327 12.875178 28 6 0 0.191250 8.379788 13.107624 29 6 0 0.732423 9.200512 12.112288 30 6 0 1.102051 8.651024 10.894667 31 6 0 -0.193550 8.942220 14.371052 32 1 0 4.213636 5.649941 0.389936 33 1 0 5.989087 8.831512 2.408618 34 1 0 0.850592 6.506709 4.674659 35 1 0 -0.454830 10.488601 4.698894 36 1 0 3.738263 8.328412 6.707345 37 1 0 0.478242 4.686904 9.339021 38 1 0 0.285243 5.404484 11.496228 39 1 0 -0.384926 6.373598 13.650021 40 1 0 0.859496 10.261551 12.294724 41 1 0 1.521733 9.280159 10.118972 42 1 0 5.338633 8.148605 4.802734 43 1 0 5.601540 6.395962 4.935151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200997 0.000000 3 F 5.966641 5.290483 0.000000 4 O 2.854468 4.936050 4.232109 0.000000 5 H 3.745016 5.109014 4.333852 0.977900 0.000000 6 N 7.611915 7.029554 4.033104 4.814718 4.103863 7 N 5.595917 6.010792 4.018062 2.742560 1.924272 8 N 5.649565 6.200016 2.980591 2.947866 2.506844 9 N 2.566346 5.585027 5.317308 4.210808 5.164206 10 N 9.356016 11.598058 12.224698 11.763597 12.729027 11 C 6.848336 6.524493 4.474597 4.012537 3.153003 12 C 6.916841 6.805678 3.011919 4.247645 3.755407 13 C 4.689765 6.146917 2.790627 2.416791 2.488858 14 C 3.361563 4.917208 2.991578 1.376442 1.906191 15 C 3.715050 3.693700 2.421496 2.487965 2.935741 16 C 3.599896 2.338396 3.604962 2.809803 3.156759 17 C 4.695690 1.342226 3.992590 4.137894 4.382085 18 C 5.603869 2.405558 3.562679 5.052254 5.334639 19 C 5.807702 3.582650 2.341821 4.867298 5.124430 20 C 5.119095 4.061770 1.350628 3.805147 4.063262 21 C 2.869023 4.863590 3.256415 2.400540 3.206590 22 C 1.742666 5.001774 4.671535 2.913127 3.869967 23 C 1.714717 5.983953 7.059598 4.523084 5.441086 24 C 2.543111 6.106041 6.639585 4.952186 5.916475 25 C 3.989784 7.096908 7.678195 6.408661 7.374823 26 C 4.706869 8.059257 9.024340 7.374208 8.331595 27 C 6.082051 9.111394 10.059332 8.708553 9.671152 28 C 6.767723 9.313655 9.930230 9.180097 10.146275 29 C 6.299607 8.505207 8.730551 8.433374 9.386110 30 C 4.982863 7.368824 7.522582 7.048313 8.000135 31 C 8.198842 10.559421 11.183010 10.608364 11.574145 32 H 7.360152 6.791926 5.438388 4.591509 3.647643 33 H 7.421952 7.288218 2.757618 4.939293 4.599954 34 H 3.023047 2.592365 4.481788 2.430641 2.781917 35 H 6.223098 2.674103 4.491862 6.022679 6.354236 36 H 3.735022 5.607336 3.045994 3.327528 4.058108 37 H 2.446598 6.580455 8.095887 5.294294 6.157843 38 H 4.434277 8.161892 9.376232 7.229173 8.159202 39 H 6.779644 9.923286 11.079823 9.500614 10.453334 40 H 7.123279 8.915093 8.858474 9.049720 9.981893 41 H 4.918317 6.873669 6.585818 6.600808 7.521231 42 H 5.276693 6.504893 2.261496 3.352535 3.523518 43 H 4.703509 6.975534 3.834484 2.600444 2.705151 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185728 6.622395 6.151584 0.000000 10 N 15.683308 14.239297 13.681912 7.618350 0.000000 11 C 1.354596 1.321116 2.090492 7.815117 15.415085 12 C 1.322301 2.200081 1.340816 7.197096 14.605372 13 C 3.609925 2.432665 1.452857 4.910623 12.367671 14 C 4.481507 2.872445 2.438884 3.779965 11.382648 15 C 4.929214 3.741309 3.288784 3.587622 10.943401 16 C 5.553495 4.228431 4.209024 3.992874 11.062797 17 C 6.158062 5.194273 5.153936 4.760770 11.236749 18 C 6.438792 5.870826 5.529520 5.005430 11.055006 19 C 5.688288 5.371844 4.760359 4.974360 11.293938 20 C 4.773333 4.274093 3.541541 4.482599 11.393618 21 C 5.782191 4.334920 3.762780 2.408298 9.953454 22 C 7.086909 5.395318 5.048079 1.301417 8.877357 23 C 9.194620 7.255804 7.183829 2.306760 7.768978 24 C 9.303112 7.567971 7.258054 1.376907 6.866135 25 C 10.630405 8.981444 8.587107 2.459074 5.390406 26 C 11.808282 10.040077 9.744790 3.736845 4.831879 27 C 13.042187 11.342399 10.981884 4.876308 3.509263 28 C 13.216856 11.692521 11.194050 5.074426 2.595252 29 C 12.183998 10.806044 10.209691 4.228683 3.510613 30 C 10.857539 9.432664 8.869864 2.845154 4.833406 31 C 14.575515 13.098811 12.564719 6.476458 1.159755 32 H 2.150321 2.100300 3.131170 8.566763 16.166497 33 H 2.149883 3.228153 2.129234 7.344498 14.527640 34 H 5.853176 4.203200 4.460207 4.106166 11.182380 35 H 7.479660 6.953277 6.611689 5.421524 10.748802 36 H 6.033214 4.881995 4.038738 2.569382 9.724378 37 H 10.054816 8.033811 8.076879 3.349518 7.731842 38 H 11.850946 9.952667 9.787199 4.090803 5.633325 39 H 13.952018 12.179345 11.880530 5.838948 3.490690 40 H 12.500494 11.281392 10.589228 4.861731 3.493137 41 H 10.081116 8.808363 8.150749 2.477887 5.650070 42 H 3.933008 3.307390 2.068199 4.962135 12.158543 43 H 4.154899 2.792861 2.084975 5.128212 12.475173 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057807 3.615131 1.517752 0.000000 15 C 4.665134 4.126067 2.690410 1.569577 0.000000 16 C 5.054353 5.045594 3.894914 2.590704 1.480374 17 C 5.792059 5.752488 4.993728 3.828186 2.452385 18 C 6.371387 5.898893 5.311702 4.372464 2.813406 19 C 5.845675 4.983833 4.515364 3.891365 2.431948 20 C 4.893584 3.915293 3.184490 2.685756 1.470508 21 C 5.480917 4.795784 2.598838 1.469956 1.583599 22 C 6.613145 6.179063 3.885572 2.621547 2.680585 23 C 8.507390 8.409086 6.088376 4.795004 4.887529 24 C 8.799014 8.383108 6.045434 4.836616 4.720239 25 C 10.198412 9.654515 7.327706 6.190904 5.948872 26 C 11.285726 10.871148 8.492745 7.334799 7.188459 27 C 12.577086 12.064221 9.701449 8.585635 8.356053 28 C 12.885319 12.174717 9.894693 8.853113 8.478023 29 C 11.953542 11.108875 8.921412 7.939132 7.463977 30 C 10.589504 9.805581 7.594223 6.569980 6.133688 31 C 14.281640 13.511532 11.255697 10.248152 9.833358 32 H 1.080193 3.135937 4.463112 4.874490 5.434503 33 H 3.149947 1.079563 2.877024 4.063614 4.431854 34 H 5.117944 5.456166 4.160517 2.759678 2.220106 35 H 7.433678 6.950190 6.347367 5.370233 3.804047 36 H 5.954839 4.895082 2.757275 2.179012 2.211790 37 H 9.280663 9.332873 7.031749 5.736358 5.864534 38 H 11.217906 10.982627 8.579382 7.389052 7.384398 39 H 13.429650 12.999780 10.607444 9.477837 9.305292 40 H 12.378397 11.390166 9.314910 8.419293 7.845121 41 H 9.912745 9.000476 6.897957 5.947645 5.404895 42 H 4.145198 2.666200 1.086450 2.176197 2.903672 43 H 3.903787 3.175370 1.093047 2.120814 3.559835 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770734 2.379687 1.349505 0.000000 20 C 2.440750 2.731050 2.351353 1.335196 0.000000 21 C 2.639738 3.731206 4.051676 3.634800 2.644962 22 C 3.101246 4.133175 4.636606 4.574350 3.861514 23 C 4.748692 5.587740 6.304119 6.610848 6.126785 24 C 4.820623 5.534815 5.942054 6.128628 5.730802 25 C 6.057973 6.586191 6.798648 7.010555 6.774649 26 C 7.172807 7.701405 8.023839 8.331821 8.101834 27 C 8.361976 8.778748 8.965447 9.276371 9.148164 28 C 8.594927 8.893762 8.852340 9.085100 9.063474 29 C 7.698809 7.957247 7.766924 7.897477 7.906139 30 C 6.390271 6.753583 6.663959 6.770662 6.674835 31 C 9.951906 10.174536 10.047448 10.284467 10.336635 32 H 5.584095 6.248969 6.956198 6.584555 5.737178 33 H 5.523328 6.140093 6.039540 4.948714 3.931246 34 H 1.082030 2.111659 3.398284 3.852578 3.429414 35 H 3.306666 2.186946 1.088400 2.159650 3.326932 36 H 3.479174 4.384181 4.366745 3.691852 2.712013 37 H 5.576890 6.360743 7.164750 7.577317 7.136774 38 H 7.271103 7.890344 8.394359 8.754714 8.444499 39 H 9.246361 9.673055 9.931022 10.292280 10.156039 40 H 8.159577 8.315246 7.938234 7.993769 8.096933 41 H 5.799166 6.123759 5.879560 5.861433 5.785046 42 H 4.303932 5.246189 5.267678 4.263363 2.959867 43 H 4.681604 5.881407 6.294675 5.548315 4.218426 21 22 23 24 25 21 C 0.000000 22 C 1.477126 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612105 2.217249 1.367338 0.000000 25 C 4.863529 3.588525 2.540011 1.475884 0.000000 26 C 6.093391 4.721546 3.030114 2.508630 1.400381 27 C 7.278534 5.973938 4.411369 3.779825 2.421906 28 C 7.449887 6.309356 5.210815 4.270903 2.795154 29 C 6.489523 5.520480 4.950539 3.764978 2.421746 30 C 5.130022 4.135596 3.768221 2.485830 1.399849 31 C 8.828072 7.727499 6.622266 5.706386 4.230651 32 H 6.306810 7.326957 9.050535 9.462744 10.891050 33 H 5.012052 6.463512 8.798356 8.610842 9.787078 34 H 2.964116 3.082741 4.318855 4.694260 6.024138 35 H 4.879191 5.269250 6.686466 6.235600 6.900140 36 H 1.085153 2.128072 4.478493 3.909076 4.945370 37 H 4.932031 3.482942 1.080072 2.210753 2.943493 38 H 6.288628 4.841091 2.739099 2.738034 2.162194 39 H 8.220127 6.866028 5.073356 4.653928 3.404737 40 H 6.950222 6.156217 5.889920 4.632596 3.404626 41 H 4.479545 3.740988 4.033404 2.677372 2.146821 42 H 2.758503 4.154251 6.488570 6.216925 7.366920 43 H 3.075842 4.110068 6.089238 6.142212 7.426988 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412595 2.787701 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920417 13.238169 13.615110 12.733379 11.359482 33 H 11.057718 12.182132 12.177343 11.042187 9.794321 34 H 6.994801 8.256989 8.663605 7.911313 6.584058 35 H 8.078841 8.898880 8.693173 7.617556 6.647419 36 H 6.249335 7.317687 7.317616 6.245722 4.958564 37 H 2.924282 4.254505 5.284138 5.303609 4.303884 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156611 3.406543 3.871660 40 H 3.871462 3.406662 2.156012 1.084081 2.147741 41 H 3.391760 3.871011 3.393066 2.145382 1.083350 42 H 8.609823 9.729626 9.773443 8.703635 7.437250 43 H 8.496252 9.720345 9.999805 9.115103 7.800418 31 32 33 34 35 31 C 0.000000 32 H 15.024446 0.000000 33 H 13.466146 4.165298 0.000000 34 H 10.051964 5.513888 6.078140 0.000000 35 H 9.798480 7.985882 7.036716 4.190487 0.000000 36 H 8.635295 6.878215 4.878358 3.973545 5.126628 37 H 6.624224 9.745087 9.776384 5.020618 7.487396 38 H 4.583605 11.783133 11.263348 6.933132 8.520546 39 H 2.674758 14.053480 13.154411 9.060979 9.851945 40 H 2.675944 13.200044 11.229105 8.494958 7.712045 41 H 4.597454 10.727486 8.922336 6.146787 5.894436 42 H 11.080956 5.194394 2.573178 4.780663 6.249046 43 H 11.362338 4.810593 3.530647 4.759372 7.313353 36 37 38 39 40 36 H 0.000000 37 H 5.551039 0.000000 38 H 6.588331 2.281602 0.000000 39 H 8.307992 4.709004 2.455022 0.000000 40 H 6.575951 6.321251 4.955649 4.301348 0.000000 41 H 4.178280 4.774430 4.294951 4.954973 2.477012 42 H 2.494205 7.495644 8.824387 10.685704 8.980931 43 H 3.216650 6.968725 8.502575 10.572948 9.570427 41 42 43 41 H 0.000000 42 H 6.641650 0.000000 43 H 7.199681 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248735 0.0642518 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8906104729 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8564934020 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000064 0.000039 -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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1805. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2319 1649. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1805. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2498 1751. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001377 -0.000000362 0.000000201 2 9 0.000000063 -0.000002150 -0.000000044 3 9 -0.000000954 0.000001100 -0.000000102 4 8 0.000001578 0.000000539 -0.000000359 5 1 0.000001451 0.000000562 0.000000470 6 7 0.000000690 0.000001883 0.000000220 7 7 0.000000901 0.000001269 0.000000085 8 7 0.000000663 0.000001824 0.000000123 9 7 0.000000007 0.000000196 -0.000000080 10 7 -0.000001581 -0.000001248 0.000000024 11 6 0.000000866 0.000001266 0.000000261 12 6 -0.000000217 0.000002140 -0.000000346 13 6 0.000000669 0.000001851 0.000000060 14 6 -0.000000085 0.000000352 0.000000407 15 6 0.000000289 0.000000633 -0.000000096 16 6 0.000000073 -0.000000692 -0.000000064 17 6 -0.000000810 -0.000001975 -0.000000200 18 6 -0.000001267 -0.000000806 -0.000000051 19 6 -0.000001497 -0.000000496 -0.000000090 20 6 -0.000001963 -0.000000227 -0.000000067 21 6 0.000000231 0.000000824 -0.000000296 22 6 0.000000629 0.000000182 0.000000155 23 6 0.000001367 -0.000000867 0.000000066 24 6 0.000000427 -0.000000634 0.000000067 25 6 0.000000095 -0.000000695 -0.000000093 26 6 0.000000557 -0.000001164 0.000000017 27 6 0.000000056 -0.000001289 0.000000129 28 6 -0.000000759 -0.000000960 -0.000000022 29 6 -0.000001111 -0.000000511 -0.000000193 30 6 -0.000000812 -0.000000376 -0.000000006 31 6 -0.000000977 -0.000001523 -0.000000500 32 1 0.000001415 0.000001099 0.000000258 33 1 -0.000000639 0.000002167 0.000000166 34 1 0.000000811 -0.000000957 0.000000055 35 1 -0.000001905 -0.000001950 -0.000000232 36 1 -0.000000567 0.000000892 0.000000096 37 1 0.000001839 -0.000000887 0.000000062 38 1 0.000001276 -0.000000927 0.000000048 39 1 0.000000584 -0.000001352 -0.000000138 40 1 -0.000001943 -0.000000699 -0.000000181 41 1 -0.000001236 -0.000000313 -0.000000028 42 1 -0.000000288 0.000001985 0.000000065 43 1 0.000000699 0.000002295 0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002295 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 0.000000390 RMS 0.000000114 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 33 41 44 54 DE= 1.64D-11 DEPred=-4.06D-11 R=-4.03D-01 Trust test=-4.03D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00178 0.00209 0.00294 0.00525 0.01014 Eigenvalues --- 0.01206 0.01392 0.01469 0.01576 0.01804 Eigenvalues --- 0.01867 0.01888 0.01952 0.02026 0.02084 Eigenvalues --- 0.02088 0.02113 0.02150 0.02162 0.02198 Eigenvalues --- 0.02199 0.02213 0.02230 0.02252 0.02366 Eigenvalues --- 0.02422 0.02525 0.02543 0.02574 0.02714 Eigenvalues --- 0.02851 0.03524 0.04378 0.05201 0.05445 Eigenvalues --- 0.05755 0.05848 0.06504 0.06865 0.07139 Eigenvalues --- 0.07431 0.08179 0.09203 0.10236 0.12126 Eigenvalues --- 0.13192 0.14251 0.15687 0.15833 0.15918 Eigenvalues --- 0.15967 0.15991 0.16002 0.16012 0.16113 Eigenvalues --- 0.16578 0.17550 0.19087 0.19555 0.20555 Eigenvalues --- 0.21972 0.22260 0.22875 0.23232 0.23710 Eigenvalues --- 0.23916 0.24205 0.24546 0.24638 0.24964 Eigenvalues --- 0.25035 0.25143 0.25924 0.26081 0.27627 Eigenvalues --- 0.29670 0.30024 0.30159 0.31067 0.32189 Eigenvalues --- 0.33167 0.34043 0.34332 0.34861 0.34933 Eigenvalues --- 0.35026 0.35217 0.35288 0.35360 0.35413 Eigenvalues --- 0.35427 0.35443 0.35586 0.35759 0.35856 Eigenvalues --- 0.36010 0.36121 0.36735 0.40269 0.42086 Eigenvalues --- 0.42513 0.43304 0.44408 0.45818 0.46482 Eigenvalues --- 0.46621 0.47878 0.48146 0.49070 0.49900 Eigenvalues --- 0.50358 0.50932 0.51673 0.52256 0.53455 Eigenvalues --- 0.54140 0.56178 0.56509 0.57782 0.60321 Eigenvalues --- 0.64173 0.68365 1.28313 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.82399433D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53760 0.46240 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001948 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24035 -0.00000 -0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 -0.00000 -0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 -0.00000 -0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 0.00000 -0.00000 -0.00000 -0.00000 2.60110 R7 2.55981 0.00000 0.00000 0.00000 0.00000 2.55982 R8 2.49879 -0.00000 -0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 0.00000 -0.00000 0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 -0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 0.00000 -0.00000 0.00000 0.00000 2.53378 R12 2.74550 0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 0.00000 -0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R15 2.19162 0.00000 0.00000 0.00000 0.00000 2.19162 R16 2.04127 -0.00000 -0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 0.00000 0.00000 0.00000 0.00000 2.86814 R19 2.05309 -0.00000 0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 0.00000 -0.00000 0.00000 -0.00000 2.96607 R22 2.77781 -0.00000 0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 -0.00000 0.00000 -0.00000 0.00000 2.79750 R24 2.77886 -0.00000 -0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 -0.00000 -0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 -0.00000 -0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 -0.00000 -0.00000 0.00000 -0.00000 2.04474 R28 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R29 2.55020 -0.00000 -0.00000 0.00000 -0.00000 2.55020 R30 2.05678 -0.00000 -0.00000 0.00000 -0.00000 2.05678 R31 2.52315 -0.00000 -0.00000 -0.00000 -0.00000 2.52315 R32 2.79136 0.00000 0.00000 0.00000 0.00000 2.79137 R33 2.05064 -0.00000 -0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 -0.00000 -0.00000 0.00000 -0.00000 2.58389 R35 2.04104 -0.00000 -0.00000 -0.00000 -0.00000 2.04104 R36 2.78902 -0.00000 -0.00000 0.00000 0.00000 2.78902 R37 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R38 2.64533 0.00000 0.00000 0.00000 0.00000 2.64533 R39 2.61822 -0.00000 0.00000 -0.00000 0.00000 2.61822 R40 2.04918 -0.00000 -0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 0.00000 0.00000 -0.00000 0.00000 2.64485 R42 2.04842 -0.00000 -0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 0.00000 0.00000 -0.00000 0.00000 2.64369 R44 2.71270 -0.00000 -0.00000 -0.00000 -0.00000 2.71270 R45 2.61928 -0.00000 -0.00000 -0.00000 -0.00000 2.61928 R46 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 -0.00000 -0.00000 -0.00000 -0.00000 2.04723 A1 1.55370 0.00000 -0.00000 0.00000 0.00000 1.55370 A2 1.86580 0.00000 -0.00000 -0.00000 -0.00000 1.86579 A3 1.79392 -0.00000 -0.00000 -0.00000 -0.00000 1.79392 A4 1.79324 -0.00000 0.00000 -0.00000 -0.00000 1.79324 A5 1.90961 0.00000 -0.00000 -0.00000 -0.00000 1.90961 A6 2.09550 -0.00000 0.00000 -0.00000 0.00000 2.09550 A7 2.27783 0.00000 -0.00000 0.00000 0.00000 2.27783 A8 1.94999 -0.00000 -0.00000 0.00000 0.00000 1.94999 A9 2.00108 0.00000 0.00000 0.00000 0.00000 2.00108 A10 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A11 2.12379 -0.00000 -0.00000 -0.00000 -0.00000 2.12379 A12 1.92690 0.00000 0.00000 0.00000 0.00000 1.92690 A13 2.21213 0.00000 0.00000 0.00000 0.00000 2.21214 A14 2.14415 -0.00000 -0.00000 -0.00000 -0.00000 2.14415 A15 1.92600 -0.00000 0.00000 0.00000 0.00000 1.92601 A16 1.88853 -0.00000 -0.00000 0.00000 -0.00000 1.88853 A17 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A18 1.96016 0.00000 0.00000 0.00000 0.00000 1.96016 A19 1.87680 -0.00000 -0.00000 -0.00000 -0.00000 1.87680 A20 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A21 1.97487 -0.00000 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0.00000 3.14124 A77 3.14162 -0.00000 -0.00000 -0.00000 -0.00000 3.14162 D1 0.00774 0.00000 -0.00000 0.00000 -0.00000 0.00773 D2 3.13443 0.00000 0.00000 0.00000 0.00000 3.13443 D3 -0.00873 0.00000 0.00000 -0.00000 0.00000 -0.00873 D4 3.12197 -0.00000 -0.00000 0.00000 -0.00000 3.12197 D5 -0.84938 0.00000 -0.00001 -0.00000 -0.00001 -0.84939 D6 1.68807 0.00000 -0.00001 -0.00000 -0.00001 1.68806 D7 2.91113 0.00000 -0.00001 -0.00000 -0.00001 2.91111 D8 -0.00816 -0.00000 -0.00000 -0.00000 -0.00000 -0.00816 D9 3.13412 -0.00000 -0.00000 -0.00000 -0.00000 3.13412 D10 0.00732 0.00000 0.00000 0.00000 0.00000 0.00732 D11 -3.13052 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D12 -0.00058 0.00000 -0.00000 0.00000 0.00000 -0.00058 D13 3.11970 -0.00000 0.00000 -0.00000 0.00000 3.11970 D14 0.00553 0.00000 0.00000 -0.00000 0.00000 0.00553 D15 -3.13673 0.00000 0.00000 0.00000 0.00000 -3.13673 D16 -0.00450 -0.00000 -0.00000 -0.00000 -0.00000 -0.00450 D17 3.13350 0.00000 0.00000 0.00000 0.00000 3.13351 D18 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0.00000 0.00000 -0.90515 D37 2.88213 0.00000 0.00000 0.00000 0.00000 2.88213 D38 1.57681 0.00000 0.00000 0.00000 0.00001 1.57682 D39 -0.03496 0.00000 0.00000 -0.00000 0.00000 -0.03496 D40 -2.58471 0.00000 0.00000 0.00000 0.00000 -2.58470 D41 2.44942 0.00000 0.00000 -0.00000 0.00000 2.44943 D42 -0.10032 0.00000 0.00000 0.00000 0.00000 -0.10032 D43 0.07801 -0.00000 -0.00000 0.00000 -0.00000 0.07801 D44 2.67106 -0.00000 -0.00000 -0.00000 -0.00000 2.67106 D45 -2.39295 -0.00000 -0.00000 0.00000 -0.00000 -2.39295 D46 0.20011 0.00000 -0.00000 -0.00000 -0.00000 0.20011 D47 -2.89968 -0.00000 -0.00000 0.00000 0.00000 -2.89968 D48 0.25883 -0.00000 -0.00000 0.00000 0.00000 0.25884 D49 -0.27817 0.00000 -0.00000 0.00000 0.00000 -0.27817 D50 2.88034 0.00000 -0.00000 0.00000 0.00000 2.88034 D51 2.27673 0.00000 -0.00000 0.00001 0.00000 2.27673 D52 -0.84794 0.00000 -0.00000 0.00000 0.00000 -0.84794 D53 0.06502 -0.00000 0.00000 -0.00001 -0.00000 0.06502 D54 3.09160 -0.00000 0.00000 -0.00000 -0.00000 3.09160 D55 -2.50839 -0.00000 0.00000 -0.00000 -0.00000 -2.50839 D56 0.51819 0.00000 0.00000 -0.00000 0.00000 0.51819 D57 1.22659 0.00000 0.00001 -0.00001 -0.00000 1.22659 D58 -2.03001 0.00000 0.00000 -0.00000 0.00000 -2.03001 D59 -0.22249 0.00000 0.00000 -0.00000 0.00000 -0.22249 D60 -2.56454 0.00000 0.00000 -0.00000 0.00000 -2.56454 D61 2.28300 -0.00000 -0.00000 0.00000 0.00000 2.28300 D62 -0.05905 -0.00000 0.00000 0.00000 0.00000 -0.05905 D63 3.13257 0.00000 0.00000 -0.00000 0.00000 3.13257 D64 -0.20337 -0.00000 0.00000 -0.00000 -0.00000 -0.20337 D65 -0.02615 -0.00000 -0.00000 0.00000 -0.00000 -0.02615 D66 2.92110 -0.00000 -0.00000 -0.00000 -0.00000 2.92110 D67 -2.83580 -0.00000 -0.00000 -0.00000 -0.00000 -2.83580 D68 0.48865 -0.00000 -0.00000 -0.00000 -0.00000 0.48865 D69 0.49639 -0.00000 0.00000 -0.00000 -0.00000 0.49639 D70 -2.46235 -0.00000 0.00000 -0.00000 -0.00000 -2.46235 D71 -0.26150 -0.00000 0.00000 0.00000 0.00000 -0.26150 D72 2.68490 -0.00000 0.00000 0.00000 0.00000 2.68491 D73 2.76703 0.00000 -0.00000 0.00000 0.00000 2.76703 D74 -0.25584 -0.00000 -0.00000 -0.00000 -0.00000 -0.25585 D75 -0.07128 0.00000 0.00001 -0.00001 0.00000 -0.07128 D76 3.05461 0.00000 0.00002 -0.00001 0.00000 3.05461 D77 1.26039 -0.00000 0.00001 -0.00001 -0.00000 1.26039 D78 -1.89690 0.00000 0.00001 -0.00001 0.00000 -1.89690 D79 -2.68653 -0.00000 0.00001 -0.00001 -0.00000 -2.68653 D80 0.43936 0.00000 0.00001 -0.00001 0.00000 0.43936 D81 0.00837 -0.00000 -0.00000 0.00000 -0.00000 0.00837 D82 3.13966 -0.00000 -0.00000 0.00000 -0.00000 3.13965 D83 -3.12118 0.00000 0.00000 -0.00000 -0.00000 -3.12118 D84 0.01011 -0.00000 -0.00000 -0.00000 -0.00000 0.01011 D85 -2.95280 -0.00000 -0.00001 -0.00002 -0.00003 -2.95282 D86 0.18932 -0.00000 -0.00001 -0.00002 -0.00002 0.18929 D87 0.19953 -0.00000 -0.00001 -0.00002 -0.00002 0.19951 D88 -2.94154 -0.00000 -0.00001 -0.00002 -0.00002 -2.94156 D89 -3.13220 0.00000 0.00000 -0.00000 0.00000 -3.13220 D90 0.02199 0.00000 0.00000 -0.00000 -0.00000 0.02199 D91 0.00888 0.00000 0.00000 -0.00000 0.00000 0.00888 D92 -3.12012 -0.00000 -0.00000 -0.00000 -0.00000 -3.12012 D93 3.13416 -0.00000 -0.00000 0.00000 -0.00000 3.13416 D94 -0.00643 -0.00000 -0.00000 0.00000 -0.00000 -0.00644 D95 -0.00693 -0.00000 -0.00000 0.00000 0.00000 -0.00693 D96 3.13567 0.00000 0.00000 0.00000 0.00000 3.13567 D97 -0.00477 -0.00000 -0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D99 3.12442 0.00000 0.00000 0.00000 0.00000 3.12443 D100 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 -0.00000 -0.00000 0.00000 0.00000 -0.00138 D102 -3.13954 -0.00000 -0.00000 -0.00000 -0.00000 -3.13954 D103 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D104 -0.00421 -0.00000 -0.00000 0.00000 0.00000 -0.00421 D105 0.00330 0.00000 0.00000 -0.00000 0.00000 0.00330 D106 -3.14002 -0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D107 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00092 -0.00000 -0.00000 -0.00000 -0.00000 0.00091 D110 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D111 -3.13895 0.00000 0.00000 -0.00000 0.00000 -3.13895 D112 0.00163 0.00000 -0.00000 -0.00000 -0.00000 0.00163 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 0.000019 0.000004 NO Predicted change in Energy=-3.656507D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695254 5.257335 7.294679 2 9 0 -1.100811 8.022661 3.890961 3 9 0 3.912788 9.708390 3.997491 4 8 0 3.114896 5.640138 4.848034 5 1 0 3.295272 5.419606 3.912556 6 7 0 5.250502 7.453931 0.932562 7 7 0 4.383858 6.031051 2.448337 8 7 0 4.972036 7.081502 3.069429 9 7 0 2.056576 7.510318 8.469263 10 7 0 -0.504549 9.396252 15.391917 11 6 0 4.574719 6.304191 1.169934 12 6 0 5.477661 7.916553 2.150289 13 6 0 4.954535 7.172638 4.519320 14 6 0 3.552124 6.930102 5.046571 15 6 0 2.440544 8.033174 4.940778 16 6 0 1.079868 7.561377 4.598031 17 6 0 0.133639 8.438816 4.214256 18 6 0 0.374064 9.858615 4.381603 19 6 0 1.662496 10.257976 4.341391 20 6 0 2.679070 9.399453 4.452129 21 6 0 3.098833 7.552783 6.298595 22 6 0 2.318428 6.883488 7.359216 23 6 0 1.041551 5.476955 8.864613 24 6 0 1.332555 6.725920 9.338968 25 6 0 0.939171 7.282750 10.647947 26 6 0 0.403070 6.470685 11.655029 27 6 0 0.027925 7.009336 12.875167 28 6 0 0.191242 8.379794 13.107618 29 6 0 0.732443 9.200512 12.112293 30 6 0 1.102078 8.651020 10.894675 31 6 0 -0.193565 8.942229 14.371043 32 1 0 4.213599 5.649974 0.389928 33 1 0 5.989117 8.831504 2.408618 34 1 0 0.850599 6.506697 4.674676 35 1 0 -0.454837 10.488584 4.698899 36 1 0 3.738271 8.328411 6.707345 37 1 0 0.478258 4.686900 9.339028 38 1 0 0.285200 5.404493 11.496215 39 1 0 -0.384978 6.373613 13.650002 40 1 0 0.859533 10.261547 12.294733 41 1 0 1.521780 9.280150 10.118986 42 1 0 5.338635 8.148609 4.802732 43 1 0 5.601546 6.395966 4.935141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200991 0.000000 3 F 5.966641 5.290482 0.000000 4 O 2.854469 4.936050 4.232107 0.000000 5 H 3.745016 5.109003 4.333845 0.977900 0.000000 6 N 7.611922 7.029563 4.033095 4.814725 4.103873 7 N 5.595914 6.010762 4.018035 2.742557 1.924272 8 N 5.649568 6.200013 2.980578 2.947869 2.506850 9 N 2.566346 5.585019 5.317310 4.210809 5.164206 10 N 9.356016 11.598029 12.224698 11.763599 12.729025 11 C 6.848337 6.524474 4.474573 4.012539 3.153007 12 C 6.916849 6.805696 3.011921 4.247653 3.755417 13 C 4.689767 6.146916 2.790624 2.416791 2.488862 14 C 3.361563 4.917207 2.991577 1.376442 1.906189 15 C 3.715049 3.693700 2.421496 2.487966 2.935735 16 C 3.599892 2.338396 3.604962 2.809804 3.156751 17 C 4.695686 1.342226 3.992590 4.137894 4.382074 18 C 5.603868 2.405558 3.562679 5.052254 5.334629 19 C 5.807702 3.582650 2.341821 4.867298 5.124421 20 C 5.119095 4.061769 1.350629 3.805146 4.063254 21 C 2.869024 4.863589 3.256416 2.400541 3.206589 22 C 1.742666 5.001771 4.671536 2.913129 3.869966 23 C 1.714717 5.983941 7.059598 4.523085 5.441086 24 C 2.543111 6.106029 6.639586 4.952187 5.916474 25 C 3.989784 7.096891 7.678196 6.408662 7.374823 26 C 4.706869 8.059222 9.024342 7.374212 8.331596 27 C 6.082051 9.111357 10.059333 8.708557 9.671152 28 C 6.767723 9.313631 9.930231 9.180098 10.146274 29 C 6.299607 8.505202 8.730552 8.433374 9.386108 30 C 4.982863 7.368824 7.522583 7.048313 8.000132 31 C 8.198842 10.559395 11.183010 10.608366 11.574143 32 H 7.360150 6.791894 5.438358 4.591509 3.647644 33 H 7.421963 7.288253 2.757641 4.939302 4.599965 34 H 3.023039 2.592365 4.481788 2.430642 2.781910 35 H 6.223097 2.674102 4.491862 6.022680 6.354227 36 H 3.735022 5.607336 3.045999 3.327529 4.058108 37 H 2.446597 6.580441 8.095887 5.294294 6.157842 38 H 4.434277 8.161845 9.376235 7.229178 8.159206 39 H 6.779644 9.923238 11.079824 9.500618 10.453335 40 H 7.123280 8.915097 8.858475 9.049719 9.981889 41 H 4.918318 6.873687 6.585819 6.600807 7.521227 42 H 5.276693 6.504894 2.261497 3.352535 3.523521 43 H 4.703511 6.975532 3.834481 2.600441 2.705154 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185732 6.622387 6.151584 0.000000 10 N 15.683309 14.239289 13.681913 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815113 15.415077 12 C 1.322300 2.200081 1.340816 7.197103 14.605378 13 C 3.609925 2.432665 1.452857 4.910625 12.367677 14 C 4.481513 2.872436 2.438885 3.779965 11.382649 15 C 4.929218 3.741287 3.288780 3.587620 10.943393 16 C 5.553503 4.228407 4.209023 3.992869 11.062781 17 C 6.158068 5.194243 5.153932 4.760765 11.236729 18 C 6.438792 5.870793 5.529512 5.005429 11.054988 19 C 5.688284 5.371811 4.760350 4.974360 11.293927 20 C 4.773330 4.274063 3.541532 4.482599 11.393612 21 C 5.782194 4.334910 3.762779 2.408298 9.953454 22 C 7.086914 5.395311 5.048080 1.301417 8.877357 23 C 9.194626 7.255800 7.183831 2.306760 7.768978 24 C 9.303117 7.567965 7.258056 1.376907 6.866135 25 C 10.630409 8.981437 8.587108 2.459074 5.390405 26 C 11.808289 10.040076 9.744797 3.736847 4.831878 27 C 13.042193 11.342397 10.981891 4.876310 3.509263 28 C 13.216858 11.692514 11.194051 5.074426 2.595252 29 C 12.183997 10.806033 10.209688 4.228682 3.510613 30 C 10.857538 9.432652 8.869860 2.845152 4.833406 31 C 14.575516 13.098804 12.564720 6.476458 1.159756 32 H 2.150321 2.100299 3.131170 8.566754 16.166484 33 H 2.149884 3.228152 2.129233 7.344510 14.527652 34 H 5.853190 4.203183 4.460209 4.106157 11.182361 35 H 7.479660 6.953244 6.611681 5.421523 10.748781 36 H 6.033215 4.881987 4.038737 2.569383 9.724381 37 H 10.054822 8.033808 8.076882 3.349518 7.731842 38 H 11.850957 9.952671 9.787211 4.090807 5.633324 39 H 13.952025 12.179345 11.880539 5.838950 3.490690 40 H 12.500490 11.281377 10.589221 4.861728 3.493136 41 H 10.081113 8.808348 8.150741 2.477882 5.650070 42 H 3.933009 3.307389 2.068199 4.962135 12.158547 43 H 4.154897 2.792870 2.084976 5.128217 12.475187 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537594 0.000000 14 C 4.057804 3.615139 1.517752 0.000000 15 C 4.665120 4.126077 2.690409 1.569577 0.000000 16 C 5.054339 5.045610 3.894914 2.590703 1.480374 17 C 5.792038 5.752504 4.993727 3.828186 2.452385 18 C 6.371362 5.898905 5.311700 4.372464 2.813406 19 C 5.845648 4.983842 4.515362 3.891365 2.431948 20 C 4.893561 3.915300 3.184488 2.685755 1.470507 21 C 5.480911 4.795790 2.598838 1.469956 1.583599 22 C 6.613142 6.179070 3.885572 2.621547 2.680584 23 C 8.507390 8.409094 6.088378 4.795004 4.887527 24 C 8.799012 8.383116 6.045437 4.836616 4.720236 25 C 10.198408 9.654522 7.327710 6.190905 5.948868 26 C 11.285725 10.871159 8.492756 7.334803 7.188452 27 C 12.577084 12.064232 9.701460 8.585638 8.356046 28 C 12.885313 12.174724 9.894698 8.853114 8.478018 29 C 11.953533 11.108878 8.921410 7.939130 7.463974 30 C 10.589496 9.805583 7.594220 6.569978 6.133686 31 C 14.281633 13.511538 11.255702 10.248152 9.833351 32 H 1.080193 3.135937 4.463112 4.874484 5.434483 33 H 3.149947 1.079563 2.877023 4.063626 4.431877 34 H 5.117939 5.456184 4.160517 2.759677 2.220106 35 H 7.433651 6.950201 6.347366 5.370234 3.804047 36 H 5.954833 4.895087 2.757275 2.179012 2.211791 37 H 9.280664 9.332881 7.031752 5.736358 5.864531 38 H 11.217910 10.982642 8.579399 7.389058 7.384390 39 H 13.429650 12.999793 10.607459 9.477842 9.305283 40 H 12.378385 11.390165 9.314905 8.419290 7.845119 41 H 9.912734 9.000474 6.897947 5.947640 5.404898 42 H 4.145197 2.666202 1.086450 2.176198 2.903672 43 H 3.903791 3.175364 1.093047 2.120813 3.559834 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770734 2.379688 1.349505 0.000000 20 C 2.440749 2.731049 2.351352 1.335196 0.000000 21 C 2.639736 3.731206 4.051677 3.634802 2.644963 22 C 3.101243 4.133174 4.636606 4.574351 3.861515 23 C 4.748684 5.587731 6.304115 6.610846 6.126784 24 C 4.820614 5.534807 5.942050 6.128626 5.730801 25 C 6.057963 6.586179 6.798640 7.010551 6.774647 26 C 7.172788 7.701379 8.023818 8.331809 8.101829 27 C 8.361956 8.778722 8.965424 9.276358 9.148158 28 C 8.594913 8.893745 8.852327 9.085092 9.063470 29 C 7.698804 7.957244 7.766924 7.897477 7.906139 30 C 6.390269 6.753584 6.663963 6.770665 6.674837 31 C 9.951891 10.174517 10.047431 10.284458 10.336631 32 H 5.584072 6.248935 6.956159 6.584517 5.737146 33 H 5.523357 6.140126 6.039573 4.948745 3.931274 34 H 1.082030 2.111658 3.398284 3.852578 3.429413 35 H 3.306665 2.186946 1.088400 2.159651 3.326932 36 H 3.479174 4.384182 4.366748 3.691856 2.712017 37 H 5.576881 6.360733 7.164744 7.577314 7.136772 38 H 7.271078 7.890311 8.394332 8.754699 8.444493 39 H 9.246336 9.673020 9.930992 10.292263 10.156031 40 H 8.159576 8.315250 7.938241 7.993774 8.096935 41 H 5.799173 6.123775 5.879579 5.861447 5.785052 42 H 4.303933 5.246190 5.267679 4.263363 2.959869 43 H 4.681602 5.881405 6.294674 5.548314 4.218425 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540012 1.475885 0.000000 26 C 6.093395 4.721548 3.030112 2.508630 1.400381 27 C 7.278537 5.973940 4.411369 3.779826 2.421907 28 C 7.449888 6.309356 5.210815 4.270903 2.795154 29 C 6.489521 5.520478 4.950540 3.764978 2.421746 30 C 5.130020 4.135595 3.768223 2.485830 1.399849 31 C 8.828072 7.727499 6.622266 5.706386 4.230650 32 H 6.306800 7.326951 9.050531 9.462737 10.891042 33 H 5.012064 6.463524 8.798368 8.610854 9.787090 34 H 2.964113 3.082734 4.318842 4.694248 6.024124 35 H 4.879193 5.269251 6.686462 6.235596 6.900131 36 H 1.085153 2.128072 4.478494 3.909077 4.945372 37 H 4.932031 3.482942 1.080072 2.210753 2.943493 38 H 6.288635 4.841095 2.739096 2.738035 2.162194 39 H 8.220131 6.866030 5.073355 4.653928 3.404737 40 H 6.950219 6.156215 5.889922 4.632596 3.404626 41 H 4.479540 3.740985 4.033406 2.677372 2.146821 42 H 2.758502 4.154250 6.488570 6.216926 7.366922 43 H 3.075843 4.110071 6.089244 6.142219 7.426997 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454822 3.721374 32 H 11.920411 13.238161 13.615099 12.733365 11.359469 33 H 11.057735 12.182148 12.177356 11.042195 9.794329 34 H 6.994777 8.256966 8.663588 7.911304 6.584052 35 H 8.078816 8.898853 8.693157 7.617557 6.647425 36 H 6.249343 7.317694 7.317619 6.245719 4.958560 37 H 2.924278 4.254502 5.284139 5.303612 4.303886 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156611 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609832 9.729635 9.773446 8.703631 7.437245 43 H 8.496272 9.720365 9.999817 9.115105 7.800418 31 32 33 34 35 31 C 0.000000 32 H 15.024433 0.000000 33 H 13.466158 4.165298 0.000000 34 H 10.051946 5.513875 6.078167 0.000000 35 H 9.798461 7.985842 7.036749 4.190486 0.000000 36 H 8.635297 6.878206 4.878367 3.973542 5.126632 37 H 6.624224 9.745085 9.776394 5.020605 7.487390 38 H 4.583604 11.783131 11.263369 6.933103 8.520513 39 H 2.674757 14.053474 13.154430 9.060951 9.851909 40 H 2.675944 13.200028 11.229110 8.494954 7.712057 41 H 4.597454 10.727471 8.922340 6.146791 5.894462 42 H 11.080959 5.194393 2.573179 4.780664 6.249047 43 H 11.362351 4.810599 3.530634 4.759371 7.313352 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588343 2.281593 0.000000 39 H 8.308002 4.708999 2.455021 0.000000 40 H 6.575944 6.321254 4.955649 4.301348 0.000000 41 H 4.178269 4.774434 4.294951 4.954973 2.477011 42 H 2.494203 7.495644 8.824403 10.685717 8.980922 43 H 3.216652 6.968731 8.502602 10.572974 9.570423 41 42 43 41 H 0.000000 42 H 6.641636 0.000000 43 H 7.199671 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248743 0.0642518 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8912906118 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8571735236 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000038 -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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2295. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1805 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2295. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1805 1312. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001560 -0.000000260 0.000000041 2 9 -0.000000212 -0.000002285 -0.000000154 3 9 -0.000001393 0.000001005 -0.000000007 4 8 0.000001327 0.000000559 0.000000119 5 1 0.000001545 0.000000564 0.000000118 6 7 0.000000243 0.000001692 0.000000095 7 7 0.000001325 0.000001287 0.000000120 8 7 0.000000373 0.000001735 0.000000244 9 7 -0.000000041 -0.000000037 0.000000019 10 7 -0.000001427 -0.000001442 -0.000000237 11 6 0.000000967 0.000001278 -0.000000023 12 6 -0.000000082 0.000002084 0.000000203 13 6 0.000000410 0.000001753 0.000000117 14 6 0.000000521 0.000000931 0.000000042 15 6 -0.000000261 0.000000015 0.000000000 16 6 0.000000093 -0.000000801 -0.000000052 17 6 -0.000000427 -0.000001406 -0.000000082 18 6 -0.000001565 -0.000001360 -0.000000136 19 6 -0.000001737 -0.000000328 -0.000000127 20 6 -0.000000835 0.000000203 -0.000000064 21 6 0.000000066 0.000000517 0.000000001 22 6 0.000000419 0.000000164 0.000000002 23 6 0.000001304 -0.000000645 0.000000109 24 6 0.000000495 -0.000000392 0.000000048 25 6 0.000000084 -0.000000685 -0.000000020 26 6 0.000000659 -0.000000948 -0.000000085 27 6 0.000000215 -0.000001430 -0.000000084 28 6 -0.000000681 -0.000001067 -0.000000235 29 6 -0.000001174 -0.000000583 -0.000000344 30 6 -0.000000873 -0.000000575 -0.000000119 31 6 -0.000001258 -0.000001064 0.000000261 32 1 0.000001522 0.000001053 0.000000158 33 1 -0.000000712 0.000002367 0.000000079 34 1 0.000000787 -0.000000935 0.000000011 35 1 -0.000001815 -0.000001833 -0.000000207 36 1 -0.000000448 0.000001003 0.000000022 37 1 0.000001832 -0.000001017 0.000000075 38 1 0.000001334 -0.000001029 0.000000068 39 1 0.000000625 -0.000001415 0.000000033 40 1 -0.000001989 -0.000000591 -0.000000149 41 1 -0.000001288 -0.000000276 -0.000000077 42 1 -0.000000322 0.000001972 0.000000078 43 1 0.000000833 0.000002222 0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002367 RMS 0.000000925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000358 RMS 0.000000077 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 32 33 44 55 DE= -3.05D-11 DEPred=-3.66D-11 R= 8.33D-01 Trust test= 8.33D-01 RLast= 7.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00155 0.00200 0.00290 0.00509 0.00818 Eigenvalues --- 0.01199 0.01402 0.01480 0.01561 0.01803 Eigenvalues --- 0.01866 0.01898 0.01914 0.01962 0.02054 Eigenvalues --- 0.02078 0.02104 0.02150 0.02160 0.02191 Eigenvalues --- 0.02200 0.02212 0.02229 0.02234 0.02380 Eigenvalues --- 0.02405 0.02524 0.02545 0.02554 0.02698 Eigenvalues --- 0.02802 0.03510 0.04274 0.05193 0.05581 Eigenvalues --- 0.05755 0.05859 0.06502 0.06859 0.07001 Eigenvalues --- 0.07478 0.08185 0.09206 0.10184 0.12303 Eigenvalues --- 0.13124 0.14325 0.15673 0.15823 0.15923 Eigenvalues --- 0.15972 0.15997 0.16002 0.16013 0.16117 Eigenvalues --- 0.16478 0.17488 0.19132 0.19309 0.20571 Eigenvalues --- 0.21983 0.22365 0.22883 0.23329 0.23697 Eigenvalues --- 0.23934 0.24191 0.24545 0.24602 0.24990 Eigenvalues --- 0.25039 0.25211 0.25950 0.26192 0.27860 Eigenvalues --- 0.29618 0.30125 0.30239 0.30794 0.32106 Eigenvalues --- 0.33206 0.34168 0.34362 0.34856 0.34971 Eigenvalues --- 0.35045 0.35213 0.35290 0.35365 0.35415 Eigenvalues --- 0.35427 0.35448 0.35599 0.35766 0.35884 Eigenvalues --- 0.36016 0.36120 0.37076 0.40320 0.42093 Eigenvalues --- 0.42517 0.43557 0.44219 0.45825 0.46537 Eigenvalues --- 0.46611 0.47868 0.48133 0.49066 0.49851 Eigenvalues --- 0.50619 0.50796 0.51648 0.52322 0.53490 Eigenvalues --- 0.54248 0.56190 0.56540 0.57838 0.60321 Eigenvalues --- 0.64190 0.69017 1.28366 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.45030529D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33511 0.66489 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004435 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 -0.00000 0.00000 0.00000 3.29316 R2 3.24034 0.00000 0.00000 -0.00000 0.00000 3.24035 R3 2.53644 0.00000 0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 -0.00000 -0.00000 0.00000 0.00000 2.55232 R5 1.84796 0.00000 0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 0.00000 0.00000 -0.00000 0.00000 2.60110 R7 2.55982 -0.00000 -0.00000 0.00000 0.00000 2.55982 R8 2.49879 0.00000 0.00000 -0.00000 0.00000 2.49879 R9 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 0.00000 0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 -0.00000 -0.00000 0.00000 0.00000 2.53378 R12 2.74550 -0.00000 -0.00000 0.00000 0.00000 2.74550 R13 2.45932 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-0.00000 2.52315 R32 2.79137 -0.00000 -0.00000 0.00000 0.00000 2.79137 R33 2.05064 -0.00000 0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R35 2.04104 0.00000 0.00000 -0.00000 -0.00000 2.04104 R36 2.78902 -0.00000 -0.00000 -0.00000 -0.00000 2.78902 R37 2.64634 -0.00000 -0.00000 0.00000 -0.00000 2.64634 R38 2.64533 -0.00000 -0.00000 0.00000 0.00000 2.64533 R39 2.61822 0.00000 -0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 0.00000 -0.00000 0.00000 0.00000 2.64485 R42 2.04842 0.00000 0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 0.00000 -0.00000 0.00000 0.00000 2.64369 R44 2.71270 0.00000 0.00000 -0.00000 0.00000 2.71270 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04862 0.00000 0.00000 -0.00000 0.00000 2.04862 R47 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.55370 0.00000 -0.00000 0.00000 0.00000 1.55370 A2 1.86579 0.00000 0.00000 -0.00000 0.00000 1.86579 A3 1.79392 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0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D2 3.13443 -0.00000 -0.00000 0.00000 -0.00000 3.13443 D3 -0.00873 0.00000 -0.00000 0.00000 0.00000 -0.00873 D4 3.12197 0.00000 0.00000 -0.00000 -0.00000 3.12197 D5 -0.84939 0.00000 0.00001 -0.00001 -0.00000 -0.84939 D6 1.68806 -0.00000 0.00001 -0.00001 0.00000 1.68806 D7 2.91111 0.00000 0.00001 -0.00001 0.00000 2.91112 D8 -0.00816 0.00000 0.00000 -0.00000 -0.00000 -0.00816 D9 3.13412 0.00000 0.00000 -0.00000 -0.00000 3.13411 D10 0.00732 0.00000 -0.00000 0.00000 0.00000 0.00732 D11 -3.13052 0.00000 0.00000 -0.00000 0.00000 -3.13052 D12 -0.00058 0.00000 -0.00000 -0.00000 -0.00000 -0.00058 D13 3.11970 0.00000 -0.00000 0.00001 0.00000 3.11971 D14 0.00553 -0.00000 -0.00000 0.00000 0.00000 0.00553 D15 -3.13673 -0.00000 -0.00000 0.00000 0.00000 -3.13673 D16 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D17 3.13351 -0.00000 -0.00000 0.00000 0.00000 3.13351 D18 -3.12184 -0.00000 0.00000 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0.00000 -0.00000 -0.90515 D37 2.88213 -0.00000 -0.00000 -0.00000 -0.00000 2.88213 D38 1.57682 0.00000 -0.00000 0.00000 -0.00000 1.57682 D39 -0.03496 -0.00000 -0.00000 0.00001 0.00001 -0.03495 D40 -2.58470 -0.00000 -0.00000 0.00001 0.00000 -2.58470 D41 2.44943 -0.00000 -0.00000 0.00001 0.00001 2.44944 D42 -0.10032 -0.00000 -0.00000 0.00001 0.00000 -0.10031 D43 0.07801 0.00000 0.00000 -0.00001 -0.00001 0.07800 D44 2.67106 -0.00000 0.00000 -0.00000 -0.00000 2.67106 D45 -2.39295 0.00000 0.00000 -0.00001 -0.00001 -2.39296 D46 0.20011 -0.00000 0.00000 -0.00000 -0.00000 0.20010 D47 -2.89968 0.00000 -0.00000 -0.00001 -0.00001 -2.89969 D48 0.25884 0.00000 -0.00000 -0.00000 -0.00001 0.25883 D49 -0.27817 -0.00000 -0.00000 -0.00001 -0.00001 -0.27818 D50 2.88034 0.00000 -0.00000 -0.00000 -0.00000 2.88034 D51 2.27673 -0.00000 -0.00000 -0.00001 -0.00001 2.27672 D52 -0.84794 -0.00000 -0.00000 -0.00000 -0.00001 -0.84794 D53 0.06502 0.00000 0.00000 0.00001 0.00001 0.06503 D54 3.09160 0.00000 0.00000 0.00001 0.00001 3.09161 D55 -2.50839 -0.00000 0.00000 0.00001 0.00001 -2.50838 D56 0.51819 0.00000 -0.00000 0.00001 0.00001 0.51820 D57 1.22659 -0.00000 0.00000 0.00001 0.00001 1.22660 D58 -2.03001 -0.00000 -0.00000 0.00001 0.00001 -2.03000 D59 -0.22249 0.00000 -0.00000 0.00000 0.00000 -0.22249 D60 -2.56454 0.00000 -0.00000 0.00001 0.00000 -2.56453 D61 2.28300 0.00000 -0.00000 -0.00000 -0.00000 2.28300 D62 -0.05905 0.00000 -0.00000 -0.00000 -0.00000 -0.05905 D63 3.13257 -0.00000 -0.00000 0.00000 0.00000 3.13257 D64 -0.20337 -0.00000 0.00000 0.00000 0.00000 -0.20337 D65 -0.02615 -0.00000 0.00000 -0.00000 -0.00000 -0.02615 D66 2.92110 -0.00000 0.00000 -0.00000 -0.00000 2.92110 D67 -2.83580 0.00000 0.00000 0.00000 0.00000 -2.83580 D68 0.48865 0.00000 0.00000 0.00000 0.00000 0.48865 D69 0.49639 0.00000 0.00000 0.00000 0.00000 0.49639 D70 -2.46235 0.00000 0.00000 0.00000 0.00000 -2.46235 D71 -0.26150 -0.00000 -0.00000 0.00000 -0.00000 -0.26150 D72 2.68491 0.00000 -0.00000 0.00000 -0.00000 2.68491 D73 2.76703 0.00000 -0.00000 -0.00000 -0.00000 2.76702 D74 -0.25585 -0.00000 0.00000 -0.00000 -0.00000 -0.25585 D75 -0.07128 0.00000 -0.00000 0.00004 0.00004 -0.07125 D76 3.05461 -0.00000 -0.00000 0.00004 0.00004 3.05465 D77 1.26039 0.00000 0.00000 0.00003 0.00003 1.26042 D78 -1.89690 0.00000 -0.00000 0.00003 0.00003 -1.89687 D79 -2.68653 0.00000 0.00000 0.00003 0.00003 -2.68650 D80 0.43936 0.00000 -0.00000 0.00003 0.00003 0.43939 D81 0.00837 -0.00000 0.00000 -0.00000 -0.00000 0.00837 D82 3.13965 0.00000 0.00000 -0.00001 -0.00000 3.13965 D83 -3.12118 -0.00000 0.00000 0.00000 0.00000 -3.12117 D84 0.01011 0.00000 0.00000 -0.00000 0.00000 0.01011 D85 -2.95282 0.00000 0.00002 0.00001 0.00002 -2.95280 D86 0.18929 0.00000 0.00002 0.00001 0.00003 0.18932 D87 0.19951 0.00000 0.00002 0.00001 0.00003 0.19953 D88 -2.94156 0.00000 0.00001 0.00001 0.00003 -2.94153 D89 -3.13220 -0.00000 -0.00000 0.00000 0.00000 -3.13219 D90 0.02199 0.00000 0.00000 0.00000 0.00000 0.02199 D91 0.00888 -0.00000 -0.00000 0.00000 0.00000 0.00888 D92 -3.12012 0.00000 0.00000 0.00000 0.00000 -3.12012 D93 3.13416 0.00000 0.00000 -0.00000 -0.00000 3.13415 D94 -0.00644 0.00000 0.00000 -0.00000 -0.00000 -0.00644 D95 -0.00693 -0.00000 -0.00000 -0.00000 -0.00000 -0.00693 D96 3.13567 0.00000 -0.00000 0.00000 -0.00000 3.13567 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14008 0.00000 0.00000 -0.00000 0.00000 -3.14008 D99 3.12443 -0.00000 -0.00000 0.00000 -0.00000 3.12443 D100 -0.01088 -0.00000 -0.00000 -0.00000 -0.00000 -0.01088 D101 -0.00138 -0.00000 -0.00000 -0.00000 -0.00000 -0.00138 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13395 -0.00000 -0.00000 -0.00000 -0.00000 3.13395 D104 -0.00421 -0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D105 0.00330 -0.00000 -0.00000 0.00000 0.00000 0.00330 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14145 -0.00000 -0.00000 0.00000 0.00000 3.14146 D108 -0.00186 -0.00000 -0.00000 0.00000 -0.00000 -0.00186 D109 0.00091 0.00000 0.00000 -0.00000 0.00000 0.00092 D110 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 0.00000 -0.00000 0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 0.00000 0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.641120D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695304 5.257311 7.294694 2 9 0 -1.100814 8.022705 3.891050 3 9 0 3.912802 9.708380 3.997481 4 8 0 3.114894 5.640131 4.848022 5 1 0 3.295257 5.419604 3.912541 6 7 0 5.250483 7.453930 0.932540 7 7 0 4.383828 6.031056 2.448314 8 7 0 4.972025 7.081493 3.069408 9 7 0 2.056594 7.510309 8.469261 10 7 0 -0.504630 9.396278 15.391870 11 6 0 4.574684 6.304199 1.169911 12 6 0 5.477658 7.916542 2.150268 13 6 0 4.954540 7.172620 4.519299 14 6 0 3.552133 6.930090 5.046563 15 6 0 2.440563 8.033172 4.940792 16 6 0 1.079876 7.561391 4.598068 17 6 0 0.133646 8.438843 4.214323 18 6 0 0.374089 9.858639 4.381681 19 6 0 1.662524 10.257987 4.341443 20 6 0 2.679092 9.399453 4.452149 21 6 0 3.098864 7.552766 6.298598 22 6 0 2.318460 6.883472 7.359221 23 6 0 1.041590 5.476937 8.864623 24 6 0 1.332576 6.725910 9.338969 25 6 0 0.939175 7.282747 10.647939 26 6 0 0.403103 6.470679 11.655034 27 6 0 0.027936 7.009337 12.875162 28 6 0 0.191204 8.379805 13.107590 29 6 0 0.732376 9.200526 12.112251 30 6 0 1.102032 8.651027 10.894643 31 6 0 -0.193627 8.942248 14.371004 32 1 0 4.213548 5.649992 0.389904 33 1 0 5.989129 8.831484 2.408599 34 1 0 0.850598 6.506712 4.674708 35 1 0 -0.454798 10.488612 4.699003 36 1 0 3.738314 8.328384 6.707348 37 1 0 0.478301 4.686881 9.339041 38 1 0 0.285273 5.404480 11.496237 39 1 0 -0.384943 6.373612 13.650007 40 1 0 0.859426 10.261569 12.294674 41 1 0 1.521712 9.280159 10.118944 42 1 0 5.338650 8.148586 4.802713 43 1 0 5.601551 6.395941 4.935109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201007 0.000000 3 F 5.966651 5.290480 0.000000 4 O 2.854468 4.936056 4.232107 0.000000 5 H 3.745016 5.109016 4.333841 0.977900 0.000000 6 N 7.611927 7.029599 4.033088 4.814728 4.103875 7 N 5.595913 6.010778 4.018022 2.742556 1.924271 8 N 5.649565 6.200029 2.980571 2.947869 2.506851 9 N 2.566346 5.584961 5.317315 4.210812 5.164206 10 N 9.356015 11.597888 12.224696 11.763601 12.729025 11 C 6.848341 6.524503 4.474560 4.012540 3.153008 12 C 6.916851 6.805725 3.011919 4.247656 3.755420 13 C 4.689759 6.146923 2.790626 2.416792 2.488863 14 C 3.361561 4.917209 2.991580 1.376442 1.906190 15 C 3.715059 3.693701 2.421496 2.487966 2.935735 16 C 3.599907 2.338396 3.604960 2.809807 3.156757 17 C 4.695700 1.342226 3.992589 4.137898 4.382084 18 C 5.603880 2.405558 3.562679 5.052256 5.334637 19 C 5.807712 3.582650 2.341822 4.867298 5.124424 20 C 5.119105 4.061768 1.350629 3.805146 4.063254 21 C 2.869024 4.863582 3.256425 2.400542 3.206590 22 C 1.742667 5.001750 4.671544 2.913130 3.869967 23 C 1.714717 5.983917 7.059606 4.523085 5.441086 24 C 2.543111 6.105971 6.639591 4.952189 5.916474 25 C 3.989783 7.096805 7.678199 6.408664 7.374823 26 C 4.706868 8.059157 9.024345 7.374214 8.331597 27 C 6.082050 9.111271 10.059335 8.708559 9.671153 28 C 6.767721 9.313509 9.930231 9.180101 10.146274 29 C 6.299606 8.505057 8.730551 8.433376 9.386106 30 C 4.982862 7.368693 7.522583 7.048314 8.000130 31 C 8.198840 10.559261 11.183009 10.608368 11.574143 32 H 7.360154 6.791924 5.438343 4.591509 3.647644 33 H 7.421965 7.288283 2.757648 4.939306 4.599968 34 H 3.023054 2.592367 4.481786 2.430645 2.781917 35 H 6.223106 2.674102 4.491863 6.022680 6.354233 36 H 3.735017 5.607329 3.046015 3.327529 4.058109 37 H 2.446598 6.580421 8.095895 5.294295 6.157843 38 H 4.434277 8.161815 9.376239 7.229180 8.159208 39 H 6.779644 9.923167 11.079826 9.500621 10.453337 40 H 7.123278 8.914929 8.858472 9.049721 9.981886 41 H 4.918316 6.873537 6.585818 6.600808 7.521223 42 H 5.276685 6.504897 2.261503 3.352536 3.523522 43 H 4.703498 6.975538 3.834484 2.600442 2.705156 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354679 0.000000 9 N 8.185735 6.622387 6.151588 0.000000 10 N 15.683311 14.239290 13.681924 7.618350 0.000000 11 C 1.354596 1.321116 2.090492 7.815113 15.415073 12 C 1.322300 2.200080 1.340816 7.197109 14.605389 13 C 3.609925 2.432666 1.452857 4.910634 12.367699 14 C 4.481516 2.872434 2.438885 3.779967 11.382652 15 C 4.929225 3.741283 3.288780 3.587605 10.943365 16 C 5.553522 4.228412 4.209030 3.992834 11.062713 17 C 6.158098 5.194254 5.153944 4.760714 11.236620 18 C 6.438821 5.870801 5.529522 5.005376 11.054871 19 C 5.688304 5.371813 4.760355 4.974324 11.293849 20 C 4.773338 4.274058 3.541532 4.482584 11.393577 21 C 5.782198 4.334908 3.762779 2.408299 9.953456 22 C 7.086918 5.395310 5.048081 1.301417 8.877357 23 C 9.194630 7.255799 7.183832 2.306761 7.768976 24 C 9.303120 7.567964 7.258059 1.376907 6.866134 25 C 10.630411 8.981437 8.587113 2.459074 5.390405 26 C 11.808291 10.040076 9.744800 3.736845 4.831879 27 C 13.042195 11.342397 10.981896 4.876309 3.509264 28 C 13.216860 11.692514 11.194060 5.074426 2.595252 29 C 12.183999 10.806032 10.209698 4.228684 3.510613 30 C 10.857540 9.432651 8.869870 2.845155 4.833405 31 C 14.575518 13.098804 12.564730 6.476459 1.159756 32 H 2.150321 2.100299 3.131170 8.566752 16.166472 33 H 2.149884 3.228152 2.129233 7.344518 14.527670 34 H 5.853207 4.203189 4.460216 4.106125 11.182298 35 H 7.479691 6.953252 6.611691 5.421459 10.748631 36 H 6.033218 4.881985 4.038736 2.569391 9.724397 37 H 10.054827 8.033808 8.076882 3.349518 7.731837 38 H 11.850960 9.952671 9.787209 4.090804 5.633325 39 H 13.952028 12.179346 11.880543 5.838948 3.490690 40 H 12.500492 11.281376 10.589234 4.861731 3.493136 41 H 10.081115 8.808346 8.150752 2.477888 5.650069 42 H 3.933009 3.307388 2.068199 4.962143 12.158572 43 H 4.154894 2.792873 2.084976 5.128233 12.475228 11 12 13 14 15 11 C 0.000000 12 C 2.091916 0.000000 13 C 3.480926 2.537594 0.000000 14 C 4.057805 3.615143 1.517753 0.000000 15 C 4.665122 4.126085 2.690407 1.569576 0.000000 16 C 5.054352 5.045626 3.894916 2.590704 1.480374 17 C 5.792060 5.752528 4.993731 3.828187 2.452385 18 C 6.371382 5.898929 5.311701 4.372463 2.813405 19 C 5.845659 4.983860 4.515362 3.891364 2.431946 20 C 4.893562 3.915309 3.184487 2.685756 1.470507 21 C 5.480912 4.795794 2.598836 1.469956 1.583599 22 C 6.613143 6.179074 3.885573 2.621547 2.680581 23 C 8.507391 8.409098 6.088379 4.795003 4.887526 24 C 8.799011 8.383121 6.045443 4.836617 4.720225 25 C 10.198406 9.654529 7.327722 6.190907 5.948851 26 C 11.285726 10.871164 8.492762 7.334803 7.188440 27 C 12.577083 12.064238 9.701470 8.585639 8.356029 28 C 12.885310 12.174733 9.894716 8.853117 8.477992 29 C 11.953529 11.108889 8.921434 7.939134 7.463942 30 C 10.589491 9.805594 7.594242 6.569982 6.133657 31 C 14.281630 13.511548 11.255723 10.248156 9.833324 32 H 1.080193 3.135938 4.463112 4.874484 5.434483 33 H 3.149948 1.079563 2.877022 4.063631 4.431887 34 H 5.117952 5.456199 4.160520 2.759677 2.220106 35 H 7.433673 6.950225 6.347365 5.370231 3.804046 36 H 5.954834 4.895090 2.757273 2.179013 2.211792 37 H 9.280666 9.332885 7.031751 5.736357 5.864531 38 H 11.217912 10.982643 8.579396 7.389056 7.384386 39 H 13.429651 12.999797 10.607466 9.477842 9.305270 40 H 12.378379 11.390179 9.314935 8.419295 7.845082 41 H 9.912728 9.000487 6.897975 5.947646 5.404861 42 H 4.145197 2.666202 1.086450 2.176198 2.903669 43 H 3.903791 3.175360 1.093046 2.120814 3.559832 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770733 2.379687 1.349505 0.000000 20 C 2.440749 2.731049 2.351353 1.335196 0.000000 21 C 2.639733 3.731200 4.051669 3.634797 2.644964 22 C 3.101231 4.133155 4.636587 4.574339 3.861513 23 C 4.748674 5.587713 6.304097 6.610836 6.126783 24 C 4.820584 5.534759 5.942002 6.128596 5.730789 25 C 6.057919 6.586110 6.798568 7.010504 6.774627 26 C 7.172757 7.701328 8.023763 8.331773 8.101814 27 C 8.361915 8.778655 8.965353 9.276311 9.148138 28 C 8.594854 8.893649 8.852225 9.085025 9.063439 29 C 7.698732 7.957129 7.766801 7.897395 7.906102 30 C 6.390200 6.753478 6.663850 6.770590 6.674803 31 C 9.951827 10.174413 10.047321 10.284384 10.336597 32 H 5.584083 6.248957 6.956180 6.584527 5.737146 33 H 5.523375 6.140153 6.039600 4.948768 3.931288 34 H 1.082030 2.111659 3.398284 3.852577 3.429413 35 H 3.306665 2.186946 1.088400 2.159651 3.326932 36 H 3.479172 4.384176 4.366740 3.691852 2.712021 37 H 5.576875 6.360719 7.164730 7.577307 7.136773 38 H 7.271066 7.890286 8.394303 8.754680 8.444487 39 H 9.246304 9.672965 9.930932 10.292223 10.156014 40 H 8.159492 8.315116 7.938096 7.993676 8.096890 41 H 5.799092 6.123650 5.879445 5.861356 5.785009 42 H 4.303933 5.246191 5.267676 4.263360 2.959866 43 H 4.681604 5.881409 6.294674 5.548312 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889206 2.423834 0.000000 24 C 3.612106 2.217249 1.367337 0.000000 25 C 4.863530 3.588525 2.540011 1.475884 0.000000 26 C 6.093393 4.721546 3.030113 2.508630 1.400381 27 C 7.278537 5.973938 4.411368 3.779825 2.421906 28 C 7.449889 6.309356 5.210813 4.270903 2.795154 29 C 6.489525 5.520479 4.950537 3.764978 2.421746 30 C 5.130024 4.135596 3.768221 2.485830 1.399849 31 C 8.828074 7.727499 6.622264 5.706385 4.230650 32 H 6.306801 7.326951 9.050531 9.462735 10.891037 33 H 5.012070 6.463529 8.798373 8.610861 9.787100 34 H 2.964110 3.082722 4.318831 4.694217 6.024081 35 H 4.879181 5.269227 6.686438 6.235536 6.900041 36 H 1.085153 2.128073 4.478494 3.909082 4.945381 37 H 4.932032 3.482942 1.080072 2.210753 2.943491 38 H 6.288630 4.841091 2.739098 2.738034 2.162194 39 H 8.220130 6.866028 5.073355 4.653928 3.404737 40 H 6.950224 6.156217 5.889919 4.632596 3.404626 41 H 4.479547 3.740988 4.033403 2.677372 2.146821 42 H 2.758499 4.154250 6.488570 6.216932 7.366934 43 H 3.075840 4.110073 6.089244 6.142232 7.427019 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424784 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721374 32 H 11.920410 13.238158 13.615090 12.733353 11.359458 33 H 11.057741 12.182157 12.177370 11.042214 9.794346 34 H 6.994748 8.256927 8.663531 7.911236 6.583988 35 H 8.078746 8.898761 8.693027 7.617400 6.647284 36 H 6.249344 7.317699 7.317632 6.245741 4.958581 37 H 2.924280 4.254501 5.284135 5.303606 4.303881 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406544 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871012 3.393065 2.145382 1.083350 42 H 8.609837 9.729645 9.773466 8.703659 7.437270 43 H 8.496284 9.720385 9.999852 9.115149 7.800458 31 32 33 34 35 31 C 0.000000 32 H 15.024423 0.000000 33 H 13.466175 4.165298 0.000000 34 H 10.051885 5.513887 6.078183 0.000000 35 H 9.798319 7.985865 7.036776 4.190486 0.000000 36 H 8.635312 6.878207 4.878372 3.973540 5.126619 37 H 6.624220 9.745086 9.776399 5.020597 7.487370 38 H 4.583604 11.783134 11.263369 6.933092 8.520474 39 H 2.674757 14.053473 13.154436 9.060920 9.851831 40 H 2.675944 13.200012 11.229134 8.494875 7.711870 41 H 4.597454 10.727457 8.922362 6.146715 5.894295 42 H 11.080982 5.194393 2.573179 4.780664 6.249042 43 H 11.362389 4.810601 3.530628 4.759374 7.313349 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588336 2.281601 0.000000 39 H 8.308003 4.709000 2.455022 0.000000 40 H 6.575972 6.321248 4.955650 4.301348 0.000000 41 H 4.178301 4.774428 4.294951 4.954973 2.477011 42 H 2.494200 7.495643 8.824398 10.685723 8.980958 43 H 3.216647 6.968730 8.502600 10.572988 9.570477 41 42 43 41 H 0.000000 42 H 6.641671 0.000000 43 H 7.199719 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248761 0.0642521 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8925552480 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8584381270 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000011 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 2427 2271. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1780 1319. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 4 cycles NFock= 4 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 0.000001558 -0.000000339 0.000000017 2 9 -0.000000311 -0.000002342 -0.000000125 3 9 -0.000001315 0.000000964 -0.000000068 4 8 0.000001347 0.000000452 0.000000229 5 1 0.000001514 0.000000718 0.000000092 6 7 0.000000249 0.000001897 -0.000000031 7 7 0.000001117 0.000001203 0.000000227 8 7 0.000000444 0.000001588 -0.000000042 9 7 0.000000102 -0.000000073 0.000000062 10 7 -0.000001421 -0.000001451 -0.000000224 11 6 0.000001116 0.000001472 0.000000334 12 6 -0.000000014 0.000001818 0.000000133 13 6 0.000000184 0.000001744 0.000000096 14 6 0.000000628 0.000000878 -0.000000049 15 6 -0.000000383 -0.000000019 0.000000099 16 6 0.000000088 -0.000000860 0.000000016 17 6 -0.000000307 -0.000001378 -0.000000106 18 6 -0.000001472 -0.000001329 -0.000000222 19 6 -0.000001799 -0.000000380 -0.000000222 20 6 -0.000000888 0.000000346 0.000000104 21 6 -0.000000004 0.000000499 0.000000108 22 6 0.000000274 0.000000144 0.000000016 23 6 0.000001325 -0.000000591 -0.000000015 24 6 0.000000517 -0.000000349 -0.000000056 25 6 0.000000060 -0.000000614 0.000000014 26 6 0.000000581 -0.000000905 -0.000000043 27 6 0.000000194 -0.000001053 -0.000000064 28 6 -0.000000689 -0.000001106 -0.000000185 29 6 -0.000001268 -0.000000764 -0.000000007 30 6 -0.000000810 -0.000000633 -0.000000117 31 6 -0.000001206 -0.000001140 0.000000010 32 1 0.000001513 0.000001092 0.000000129 33 1 -0.000000678 0.000002358 0.000000042 34 1 0.000000795 -0.000000920 -0.000000044 35 1 -0.000001808 -0.000001798 -0.000000196 36 1 -0.000000463 0.000001113 -0.000000012 37 1 0.000001862 -0.000001042 0.000000066 38 1 0.000001271 -0.000001066 0.000000015 39 1 0.000000546 -0.000001393 -0.000000011 40 1 -0.000001889 -0.000000643 -0.000000126 41 1 -0.000001165 -0.000000287 -0.000000114 42 1 -0.000000303 0.000002064 0.000000091 43 1 0.000000912 0.000002127 0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002358 RMS 0.000000917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000055 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 23 33 44 56 DE= 1.82D-11 DEPred=-2.64D-11 R=-6.89D-01 Trust test=-6.89D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00109 0.00186 0.00295 0.00521 0.00977 Eigenvalues --- 0.01190 0.01412 0.01436 0.01572 0.01802 Eigenvalues --- 0.01865 0.01891 0.01954 0.02005 0.02039 Eigenvalues --- 0.02084 0.02105 0.02150 0.02161 0.02193 Eigenvalues --- 0.02200 0.02211 0.02227 0.02236 0.02360 Eigenvalues --- 0.02415 0.02526 0.02559 0.02566 0.02692 Eigenvalues --- 0.02807 0.03530 0.04428 0.05195 0.05532 Eigenvalues --- 0.05779 0.05877 0.06517 0.06901 0.07157 Eigenvalues --- 0.07470 0.08181 0.09228 0.10207 0.12170 Eigenvalues --- 0.13119 0.14384 0.15645 0.15827 0.15920 Eigenvalues --- 0.15974 0.15997 0.16003 0.16016 0.16125 Eigenvalues --- 0.16522 0.17532 0.18845 0.19434 0.20563 Eigenvalues --- 0.21965 0.22343 0.22834 0.23160 0.23737 Eigenvalues --- 0.23910 0.24187 0.24546 0.24606 0.24961 Eigenvalues --- 0.25037 0.25168 0.25950 0.26273 0.27760 Eigenvalues --- 0.29698 0.30156 0.30321 0.31073 0.32170 Eigenvalues --- 0.33137 0.33972 0.34409 0.34901 0.34937 Eigenvalues --- 0.35029 0.35219 0.35293 0.35363 0.35409 Eigenvalues --- 0.35424 0.35443 0.35602 0.35763 0.35867 Eigenvalues --- 0.36024 0.36118 0.36735 0.40504 0.42117 Eigenvalues --- 0.42515 0.43440 0.44102 0.45819 0.46603 Eigenvalues --- 0.46657 0.47985 0.48550 0.49113 0.49913 Eigenvalues --- 0.50603 0.50874 0.51639 0.52288 0.53490 Eigenvalues --- 0.54323 0.56251 0.56518 0.57810 0.60399 Eigenvalues --- 0.64168 0.68515 1.28370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-6.37352496D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56738 0.43262 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 -0.00000 -0.00000 -0.00000 3.29316 R2 3.24035 -0.00000 -0.00000 0.00000 0.00000 3.24035 R3 2.53644 0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 -0.00000 -0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 -0.00000 -0.00000 0.00000 0.00000 2.60110 R7 2.55982 -0.00000 -0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 -0.00000 -0.00000 0.00000 0.00000 2.49879 R9 2.55997 -0.00000 -0.00000 0.00000 -0.00000 2.55997 R10 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 -0.00000 -0.00000 0.00000 -0.00000 2.53378 R12 2.74550 0.00000 -0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 -0.00000 0.00000 0.00000 0.00000 2.45932 R14 2.60198 -0.00000 -0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 -0.00000 -0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 -0.00000 0.00000 -0.00000 0.00000 2.04127 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 -0.00000 -0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 0.00000 -0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 0.00000 0.00000 -0.00000 0.00000 2.06556 R21 2.96607 -0.00000 0.00000 0.00000 0.00000 2.96607 R22 2.77781 -0.00000 -0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 -0.00000 -0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 0.00000 0.00000 0.00000 0.00000 2.77886 R25 2.99257 0.00000 -0.00000 0.00000 0.00000 2.99257 R26 2.54414 -0.00000 0.00000 0.00000 0.00000 2.54414 R27 2.04474 -0.00000 -0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 -0.00000 -0.00000 -0.00000 -0.00000 2.73954 R29 2.55019 0.00000 0.00000 0.00000 0.00000 2.55020 R30 2.05678 -0.00000 0.00000 -0.00000 0.00000 2.05678 R31 2.52315 0.00000 0.00000 0.00000 0.00000 2.52315 R32 2.79137 -0.00000 -0.00000 -0.00000 -0.00000 2.79137 R33 2.05064 0.00000 0.00000 0.00000 0.00000 2.05064 R34 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R36 2.78902 0.00000 0.00000 -0.00000 0.00000 2.78902 R37 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R38 2.64533 -0.00000 -0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 0.00000 0.00000 -0.00000 0.00000 2.04918 R41 2.64485 -0.00000 -0.00000 0.00000 0.00000 2.64485 R42 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R43 2.64369 -0.00000 -0.00000 0.00000 0.00000 2.64369 R44 2.71270 0.00000 -0.00000 0.00000 0.00000 2.71270 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 R47 2.04723 0.00000 0.00000 -0.00000 0.00000 2.04723 A1 1.55370 -0.00000 -0.00000 0.00000 -0.00000 1.55370 A2 1.86579 -0.00000 -0.00000 0.00000 0.00000 1.86579 A3 1.79392 -0.00000 -0.00000 0.00000 -0.00000 1.79392 A4 1.79324 -0.00000 -0.00000 -0.00000 -0.00000 1.79324 A5 1.90961 0.00000 0.00000 0.00000 0.00000 1.90961 A6 2.09550 0.00000 -0.00000 -0.00000 -0.00000 2.09550 A7 2.27783 -0.00000 0.00000 0.00000 0.00000 2.27783 A8 1.94999 -0.00000 0.00000 -0.00000 0.00000 1.94999 A9 2.00108 0.00000 0.00000 0.00000 0.00000 2.00108 A10 2.15832 -0.00000 -0.00000 -0.00000 -0.00000 2.15832 A11 2.12379 -0.00000 0.00000 0.00000 0.00000 2.12379 A12 1.92690 0.00000 0.00000 -0.00000 -0.00000 1.92690 A13 2.21214 -0.00000 -0.00000 -0.00000 -0.00000 2.21214 A14 2.14415 0.00000 0.00000 0.00000 0.00000 2.14415 A15 1.92601 0.00000 -0.00000 -0.00000 -0.00000 1.92601 A16 1.88853 -0.00000 0.00000 0.00000 0.00000 1.88853 A17 1.90492 -0.00000 -0.00000 -0.00000 -0.00000 1.90492 A18 1.96016 -0.00000 0.00000 0.00000 0.00000 1.96016 A19 1.87680 0.00000 -0.00000 0.00000 0.00000 1.87680 A20 1.90688 0.00000 0.00000 -0.00000 0.00000 1.90688 A21 1.97487 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 2.68491 D73 2.76702 -0.00000 0.00000 -0.00000 0.00000 2.76703 D74 -0.25585 0.00000 0.00000 0.00000 0.00000 -0.25585 D75 -0.07125 -0.00000 -0.00002 -0.00001 -0.00003 -0.07127 D76 3.05465 -0.00000 -0.00002 -0.00001 -0.00003 3.05462 D77 1.26042 -0.00000 -0.00001 -0.00001 -0.00002 1.26040 D78 -1.89687 -0.00000 -0.00001 -0.00001 -0.00003 -1.89690 D79 -2.68650 -0.00000 -0.00001 -0.00001 -0.00002 -2.68652 D80 0.43939 -0.00000 -0.00001 -0.00001 -0.00003 0.43937 D81 0.00837 0.00000 0.00000 0.00000 0.00000 0.00837 D82 3.13965 0.00000 0.00000 0.00000 0.00001 3.13965 D83 -3.12117 -0.00000 -0.00000 -0.00000 -0.00000 -3.12118 D84 0.01011 -0.00000 -0.00000 0.00000 0.00000 0.01011 D85 -2.95280 -0.00000 -0.00001 0.00001 -0.00000 -2.95280 D86 0.18932 -0.00000 -0.00001 0.00001 -0.00000 0.18931 D87 0.19953 -0.00000 -0.00001 0.00001 -0.00000 0.19953 D88 -2.94153 -0.00000 -0.00001 0.00001 -0.00001 -2.94154 D89 -3.13219 -0.00000 -0.00000 -0.00000 -0.00000 -3.13220 D90 0.02199 -0.00000 -0.00000 -0.00000 -0.00000 0.02199 D91 0.00888 0.00000 -0.00000 -0.00000 -0.00000 0.00888 D92 -3.12012 -0.00000 -0.00000 0.00000 -0.00000 -3.12012 D93 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D94 -0.00644 -0.00000 0.00000 0.00000 0.00000 -0.00644 D95 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D96 3.13567 -0.00000 0.00000 -0.00000 0.00000 3.13567 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14008 -0.00000 -0.00000 0.00000 0.00000 -3.14008 D99 3.12443 -0.00000 0.00000 -0.00000 -0.00000 3.12442 D100 -0.01088 0.00000 0.00000 -0.00000 0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13395 0.00000 0.00000 -0.00000 0.00000 3.13395 D104 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D105 0.00330 0.00000 -0.00000 -0.00000 -0.00000 0.00330 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14146 0.00000 -0.00000 -0.00000 -0.00000 3.14145 D108 -0.00186 0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00092 -0.00000 -0.00000 0.00000 0.00000 0.00092 D110 3.14149 0.00000 0.00000 0.00000 0.00000 3.14150 D111 -3.13895 -0.00000 -0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 -0.00000 -0.00000 -0.00000 0.00163 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 0.000034 0.000004 NO Predicted change in Energy=-1.269738D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695257 5.257333 7.294679 2 9 0 -1.100811 8.022686 3.890972 3 9 0 3.912796 9.708389 3.997489 4 8 0 3.114889 5.640139 4.848030 5 1 0 3.295267 5.419605 3.912554 6 7 0 5.250501 7.453921 0.932560 7 7 0 4.383860 6.031042 2.448337 8 7 0 4.972035 7.081494 3.069428 9 7 0 2.056574 7.510318 8.469260 10 7 0 -0.504557 9.396249 15.391914 11 6 0 4.574721 6.304180 1.169933 12 6 0 5.477659 7.916545 2.150286 13 6 0 4.954534 7.172632 4.519318 14 6 0 3.552122 6.930101 5.046568 15 6 0 2.440547 8.033178 4.940779 16 6 0 1.079869 7.561388 4.598034 17 6 0 0.133642 8.438833 4.214265 18 6 0 0.374074 9.858631 4.381617 19 6 0 1.662508 10.257986 4.341401 20 6 0 2.679079 9.399457 4.452133 21 6 0 3.098835 7.552782 6.298594 22 6 0 2.318428 6.883488 7.359214 23 6 0 1.041553 5.476953 8.864612 24 6 0 1.332554 6.725920 9.338966 25 6 0 0.939169 7.282749 10.647945 26 6 0 0.403095 6.470678 11.655036 27 6 0 0.027948 7.009329 12.875174 28 6 0 0.191237 8.379792 13.107615 29 6 0 0.732411 9.200516 12.112280 30 6 0 1.102048 8.651025 10.894662 31 6 0 -0.193572 8.942226 14.371040 32 1 0 4.213602 5.649961 0.389928 33 1 0 5.989112 8.831498 2.408614 34 1 0 0.850594 6.506709 4.674676 35 1 0 -0.454823 10.488602 4.698918 36 1 0 3.738277 8.328406 6.707346 37 1 0 0.478261 4.686898 9.339028 38 1 0 0.285249 5.404483 11.496229 39 1 0 -0.384934 6.373601 13.650016 40 1 0 0.859479 10.261555 12.294713 41 1 0 1.521730 9.280159 10.118967 42 1 0 5.338637 8.148601 4.802729 43 1 0 5.601543 6.395958 4.935140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200999 0.000000 3 F 5.966643 5.290481 0.000000 4 O 2.854467 4.936053 4.232107 0.000000 5 H 3.745014 5.109011 4.333846 0.977900 0.000000 6 N 7.611919 7.029571 4.033097 4.814723 4.103870 7 N 5.595913 6.010778 4.018041 2.742558 1.924271 8 N 5.649565 6.200019 2.980581 2.947868 2.506848 9 N 2.566346 5.585009 5.317313 4.210809 5.164205 10 N 9.356016 11.598011 12.224703 11.763598 12.729025 11 C 6.848336 6.524490 4.474578 4.012538 3.153005 12 C 6.916845 6.805698 3.011920 4.247651 3.755414 13 C 4.689763 6.146919 2.790625 2.416791 2.488861 14 C 3.361562 4.917208 2.991578 1.376442 1.906190 15 C 3.715052 3.693700 2.421496 2.487966 2.935738 16 C 3.599898 2.338396 3.604961 2.809805 3.156756 17 C 4.695692 1.342226 3.992589 4.137896 4.382082 18 C 5.603873 2.405558 3.562679 5.052255 5.334636 19 C 5.807705 3.582650 2.341822 4.867298 5.124426 20 C 5.119098 4.061769 1.350629 3.805147 4.063257 21 C 2.869024 4.863587 3.256419 2.400541 3.206590 22 C 1.742666 5.001767 4.671538 2.913128 3.869966 23 C 1.714717 5.983943 7.059601 4.523083 5.441084 24 C 2.543111 6.106022 6.639589 4.952186 5.916473 25 C 3.989784 7.096880 7.678199 6.408661 7.374822 26 C 4.706868 8.059228 9.024345 7.374208 8.331593 27 C 6.082050 9.111359 10.059337 8.708554 9.671150 28 C 6.767722 9.313615 9.930235 9.180097 10.146273 29 C 6.299606 8.505168 8.730556 8.433374 9.386108 30 C 4.982863 7.368790 7.522588 7.048313 8.000133 31 C 8.198841 10.559377 11.183015 10.608365 11.574143 32 H 7.360149 6.791916 5.438365 4.591508 3.647643 33 H 7.421959 7.288249 2.757635 4.939300 4.599962 34 H 3.023046 2.592366 4.481787 2.430643 2.781915 35 H 6.223101 2.674102 4.491862 6.022680 6.354233 36 H 3.735020 5.607334 3.046003 3.327529 4.058108 37 H 2.446598 6.580445 8.095890 5.294293 6.157841 38 H 4.434276 8.161868 9.376237 7.229173 8.159202 39 H 6.779643 9.923251 11.079827 9.500615 10.453333 40 H 7.123279 8.915051 8.858480 9.049720 9.981890 41 H 4.918317 6.873636 6.585823 6.600809 7.521228 42 H 5.276691 6.504894 2.261498 3.352536 3.523520 43 H 4.703505 6.975534 3.834482 2.600442 2.705153 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354679 0.000000 9 N 8.185732 6.622389 6.151585 0.000000 10 N 15.683312 14.239292 13.681916 7.618350 0.000000 11 C 1.354596 1.321116 2.090492 7.815114 15.415080 12 C 1.322301 2.200081 1.340816 7.197103 14.605381 13 C 3.609925 2.432665 1.452857 4.910626 12.367679 14 C 4.481512 2.872438 2.438884 3.779965 11.382650 15 C 4.929219 3.741294 3.288782 3.587618 10.943392 16 C 5.553506 4.228418 4.209025 3.992863 11.062774 17 C 6.158076 5.194258 5.153937 4.760755 11.236715 18 C 6.438802 5.870808 5.529518 5.005418 11.054974 19 C 5.688293 5.371825 4.760355 4.974353 11.293919 20 C 4.773335 4.274073 3.541536 4.482597 11.393610 21 C 5.782194 4.334912 3.762779 2.408299 9.953455 22 C 7.086913 5.395312 5.048080 1.301417 8.877357 23 C 9.194624 7.255799 7.183829 2.306760 7.768977 24 C 9.303116 7.567965 7.258055 1.376907 6.866135 25 C 10.630409 8.981439 8.587108 2.459074 5.390405 26 C 11.808286 10.040074 9.744793 3.736845 4.831879 27 C 13.042191 11.342396 10.981888 4.876309 3.509264 28 C 13.216860 11.692516 11.194053 5.074426 2.595252 29 C 12.184001 10.806037 10.209693 4.228683 3.510613 30 C 10.857542 9.432657 8.869866 2.845155 4.833406 31 C 14.575518 13.098806 12.564723 6.476459 1.159755 32 H 2.150321 2.100299 3.131170 8.566756 16.166487 33 H 2.149884 3.228152 2.129233 7.344509 14.527655 34 H 5.853190 4.203191 4.460210 4.106153 11.182355 35 H 7.479671 6.953259 6.611687 5.421510 10.748761 36 H 6.033217 4.881989 4.038737 2.569384 9.724385 37 H 10.054820 8.033807 8.076880 3.349518 7.731840 38 H 11.850951 9.952665 9.787202 4.090804 5.633325 39 H 13.952022 12.179342 11.880534 5.838948 3.490690 40 H 12.500497 11.281384 10.589230 4.861731 3.493137 41 H 10.081119 8.808355 8.150751 2.477887 5.650070 42 H 3.933009 3.307389 2.068199 4.962137 12.158552 43 H 4.154896 2.792867 2.084975 5.128218 12.475189 11 12 13 14 15 11 C 0.000000 12 C 2.091916 0.000000 13 C 3.480926 2.537594 0.000000 14 C 4.057805 3.615137 1.517752 0.000000 15 C 4.665126 4.126076 2.690408 1.569576 0.000000 16 C 5.054349 5.045609 3.894915 2.590704 1.480374 17 C 5.792053 5.752505 4.993728 3.828186 2.452385 18 C 6.371378 5.898908 5.311701 4.372464 2.813406 19 C 5.845663 4.983845 4.515362 3.891365 2.431947 20 C 4.893571 3.915301 3.184488 2.685755 1.470507 21 C 5.480913 4.795789 2.598838 1.469956 1.583599 22 C 6.613143 6.179069 3.885572 2.621547 2.680584 23 C 8.507389 8.409092 6.088376 4.795003 4.887529 24 C 8.799012 8.383115 6.045436 4.836616 4.720236 25 C 10.198408 9.654522 7.327711 6.190905 5.948867 26 C 11.285724 10.871155 8.492750 7.334800 7.188454 27 C 12.577083 12.064229 9.701456 8.585636 8.356047 28 C 12.885315 12.174725 9.894700 8.853114 8.478016 29 C 11.953537 11.108883 8.921418 7.939133 7.463969 30 C 10.589499 9.805588 7.594229 6.569981 6.133681 31 C 14.281636 13.511540 11.255704 10.248153 9.833350 32 H 1.080193 3.135938 4.463112 4.874486 5.434491 33 H 3.149947 1.079563 2.877023 4.063623 4.431872 34 H 5.117945 5.456181 4.160518 2.759677 2.220106 35 H 7.433669 6.950205 6.347366 5.370233 3.804047 36 H 5.954836 4.895087 2.757274 2.179012 2.211791 37 H 9.280662 9.332878 7.031749 5.736357 5.864534 38 H 11.217906 10.982634 8.579386 7.389053 7.384394 39 H 13.429649 12.999788 10.607451 9.477838 9.305287 40 H 12.378391 11.390174 9.314918 8.419294 7.845112 41 H 9.912740 9.000483 6.897962 5.947646 5.404888 42 H 4.145198 2.666202 1.086450 2.176198 2.903671 43 H 3.903789 3.175365 1.093046 2.120814 3.559834 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770734 2.379687 1.349505 0.000000 20 C 2.440750 2.731049 2.351353 1.335196 0.000000 21 C 2.639736 3.731204 4.051675 3.634800 2.644963 22 C 3.101241 4.133170 4.636601 4.574348 3.861514 23 C 4.748687 5.587733 6.304116 6.610846 6.126786 24 C 4.820611 5.534801 5.942043 6.128622 5.730800 25 C 6.057958 6.586170 6.798630 7.010545 6.774646 26 C 7.172792 7.701384 8.023821 8.331811 8.101831 27 C 8.361958 8.778723 8.965424 9.276359 9.148160 28 C 8.594907 8.893732 8.852313 9.085084 9.063468 29 C 7.698789 7.957218 7.766896 7.897460 7.906133 30 C 6.390252 6.753557 6.663934 6.770648 6.674831 31 C 9.951884 10.174504 10.047417 10.284450 10.336629 32 H 5.584085 6.248955 6.956181 6.584536 5.737159 33 H 5.523352 6.140122 6.039569 4.948741 3.931268 34 H 1.082030 2.111659 3.398284 3.852577 3.429413 35 H 3.306666 2.186946 1.088400 2.159651 3.326932 36 H 3.479173 4.384180 4.366745 3.691854 2.712017 37 H 5.576885 6.360736 7.164747 7.577317 7.136775 38 H 7.271091 7.890327 8.394345 8.754707 8.444497 39 H 9.246343 9.673029 9.931000 10.292268 10.156035 40 H 8.159555 8.315214 7.938203 7.993750 8.096926 41 H 5.799148 6.123734 5.879535 5.861418 5.785041 42 H 4.303932 5.246189 5.267678 4.263362 2.959867 43 H 4.681603 5.881407 6.294674 5.548313 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540011 1.475884 0.000000 26 C 6.093392 4.721546 3.030113 2.508630 1.400381 27 C 7.278536 5.973938 4.411368 3.779825 2.421906 28 C 7.449888 6.309356 5.210814 4.270903 2.795154 29 C 6.489524 5.520480 4.950538 3.764978 2.421746 30 C 5.130023 4.135596 3.768221 2.485830 1.399849 31 C 8.828073 7.727499 6.622265 5.706385 4.230650 32 H 6.306804 7.326952 9.050530 9.462738 10.891043 33 H 5.012062 6.463522 8.798365 8.610852 9.787089 34 H 2.964113 3.082733 4.318845 4.694246 6.024120 35 H 4.879190 5.269245 6.686462 6.235586 6.900118 36 H 1.085153 2.128072 4.478493 3.909078 4.945374 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288630 4.841091 2.739098 2.738034 2.162194 39 H 8.220129 6.866028 5.073355 4.653928 3.404737 40 H 6.950223 6.156217 5.889920 4.632596 3.404626 41 H 4.479547 3.740988 4.033404 2.677373 2.146821 42 H 2.758502 4.154250 6.488569 6.216927 7.366924 43 H 3.075841 4.110069 6.089239 6.142217 7.426996 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399594 0.000000 29 C 2.787388 2.424784 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920411 13.238162 13.615101 12.733368 11.359472 33 H 11.057730 12.182145 12.177357 11.042201 9.794334 34 H 6.994782 8.256969 8.663582 7.911290 6.584037 35 H 8.078819 8.898852 8.693139 7.617521 6.647389 36 H 6.249339 7.317691 7.317621 6.245728 4.958569 37 H 2.924280 4.254503 5.284137 5.303608 4.303883 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406544 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871012 3.393065 2.145382 1.083350 42 H 8.609827 9.729632 9.773450 8.703642 7.437256 43 H 8.496261 9.720356 9.999818 9.115115 7.800429 31 32 33 34 35 31 C 0.000000 32 H 15.024436 0.000000 33 H 13.466160 4.165298 0.000000 34 H 10.051940 5.513883 6.078162 0.000000 35 H 9.798442 7.985865 7.036745 4.190486 0.000000 36 H 8.635301 6.878210 4.878366 3.973542 5.126628 37 H 6.624222 9.745084 9.776391 5.020610 7.487392 38 H 4.583604 11.783130 11.263358 6.933117 8.520529 39 H 2.674758 14.053474 13.154423 9.060959 9.851918 40 H 2.675944 13.200032 11.229121 8.494934 7.712006 41 H 4.597454 10.727475 8.922351 6.146767 5.894406 42 H 11.080964 5.194393 2.573179 4.780663 6.249045 43 H 11.362352 4.810597 3.530637 4.759372 7.313351 36 37 38 39 40 36 H 0.000000 37 H 5.551039 0.000000 38 H 6.588333 2.281600 0.000000 39 H 8.307996 4.709001 2.455022 0.000000 40 H 6.575957 6.321250 4.955649 4.301348 0.000000 41 H 4.178286 4.774430 4.294951 4.954973 2.477011 42 H 2.494203 7.495643 8.824391 10.685710 8.980939 43 H 3.216649 6.968726 8.502582 10.572960 9.570440 41 42 43 41 H 0.000000 42 H 6.641656 0.000000 43 H 7.199691 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248744 0.0642519 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8912187694 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8571016829 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000031 0.000016 -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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1312. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2864 1719. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1447. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3033 907. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001493 -0.000000406 0.000000154 2 9 0.000000038 -0.000002231 -0.000000006 3 9 -0.000001330 0.000000989 -0.000000030 4 8 0.000001388 0.000000548 0.000000032 5 1 0.000001502 0.000000589 0.000000119 6 7 0.000000370 0.000001851 -0.000000008 7 7 0.000001053 0.000001474 0.000000228 8 7 0.000000495 0.000001629 0.000000043 9 7 -0.000000144 0.000000103 0.000000064 10 7 -0.000001585 -0.000001305 -0.000000083 11 6 0.000000967 0.000001370 0.000000243 12 6 -0.000000027 0.000001794 0.000000164 13 6 0.000000363 0.000001723 0.000000017 14 6 0.000000467 0.000000732 0.000000075 15 6 0.000000151 0.000000270 0.000000060 16 6 -0.000000048 -0.000000793 -0.000000128 17 6 -0.000000863 -0.000001444 -0.000000215 18 6 -0.000001161 -0.000001175 -0.000000086 19 6 -0.000001584 -0.000000759 -0.000000030 20 6 -0.000001413 0.000000525 -0.000000313 21 6 0.000000085 0.000000654 -0.000000004 22 6 0.000000545 0.000000026 0.000000090 23 6 0.000001420 -0.000000595 0.000000022 24 6 0.000000486 -0.000000556 0.000000022 25 6 0.000000122 -0.000000587 -0.000000069 26 6 0.000000622 -0.000000966 0.000000021 27 6 0.000000160 -0.000000874 0.000000062 28 6 -0.000000800 -0.000001042 0.000000031 29 6 -0.000001321 -0.000000813 0.000000058 30 6 -0.000000845 -0.000000574 -0.000000072 31 6 -0.000000948 -0.000001471 -0.000000544 32 1 0.000001421 0.000001104 0.000000117 33 1 -0.000000618 0.000002324 0.000000075 34 1 0.000000758 -0.000001140 0.000000028 35 1 -0.000001861 -0.000001845 -0.000000154 36 1 -0.000000479 0.000001042 0.000000057 37 1 0.000001828 -0.000000979 0.000000058 38 1 0.000001323 -0.000001077 0.000000020 39 1 0.000000589 -0.000001372 -0.000000087 40 1 -0.000001965 -0.000000655 -0.000000182 41 1 -0.000001195 -0.000000288 -0.000000107 42 1 -0.000000314 0.000002020 0.000000084 43 1 0.000000856 0.000002184 0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002324 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 0.000000468 RMS 0.000000121 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 32 33 44 57 DE= -2.91D-11 DEPred=-1.27D-11 R= 2.29D+00 Trust test= 2.29D+00 RLast= 8.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00154 0.00203 0.00290 0.00432 0.01063 Eigenvalues --- 0.01175 0.01350 0.01468 0.01587 0.01792 Eigenvalues --- 0.01857 0.01902 0.01919 0.02045 0.02077 Eigenvalues --- 0.02099 0.02142 0.02153 0.02161 0.02196 Eigenvalues --- 0.02204 0.02213 0.02224 0.02275 0.02394 Eigenvalues --- 0.02435 0.02518 0.02553 0.02597 0.02774 Eigenvalues --- 0.02881 0.03496 0.04155 0.05183 0.05436 Eigenvalues --- 0.05747 0.05817 0.06471 0.06893 0.07201 Eigenvalues --- 0.07437 0.08188 0.09207 0.10100 0.12104 Eigenvalues --- 0.13079 0.14028 0.15652 0.15838 0.15919 Eigenvalues --- 0.15954 0.15998 0.16003 0.16014 0.16118 Eigenvalues --- 0.16537 0.17502 0.18912 0.19532 0.20527 Eigenvalues --- 0.21941 0.22211 0.22856 0.23237 0.23715 Eigenvalues --- 0.23902 0.24216 0.24401 0.24638 0.24959 Eigenvalues --- 0.25040 0.25173 0.25927 0.26206 0.27730 Eigenvalues --- 0.29490 0.29912 0.30182 0.30859 0.32146 Eigenvalues --- 0.33120 0.33574 0.34319 0.34847 0.34903 Eigenvalues --- 0.35008 0.35207 0.35292 0.35367 0.35413 Eigenvalues --- 0.35426 0.35453 0.35610 0.35772 0.35840 Eigenvalues --- 0.36024 0.36101 0.36618 0.40375 0.42138 Eigenvalues --- 0.42506 0.43245 0.43937 0.45815 0.46350 Eigenvalues --- 0.46646 0.47759 0.48068 0.49077 0.49871 Eigenvalues --- 0.50325 0.50878 0.51593 0.52317 0.53682 Eigenvalues --- 0.54232 0.56149 0.56629 0.57811 0.60311 Eigenvalues --- 0.64204 0.67970 1.28357 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-3.30513816D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40889 0.59111 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003892 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 -0.00000 0.00000 3.29316 R2 3.24035 -0.00000 -0.00000 -0.00000 -0.00000 3.24035 R3 2.53644 -0.00000 -0.00000 0.00000 -0.00000 2.53644 R4 2.55232 -0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 0.00000 -0.00000 0.00000 0.00000 1.84796 R6 2.60110 0.00000 -0.00000 0.00000 0.00000 2.60110 R7 2.55982 0.00000 0.00000 -0.00000 0.00000 2.55982 R8 2.49879 0.00000 -0.00000 0.00000 0.00000 2.49879 R9 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 -0.00000 0.00000 -0.00000 2.49655 R11 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 -0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 0.00000 -0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 0.00000 0.00000 -0.00000 0.00000 2.60198 R15 2.19162 0.00000 0.00000 -0.00000 0.00000 2.19162 R16 2.04127 0.00000 -0.00000 0.00000 0.00000 2.04127 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 -0.00000 0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 0.00000 -0.00000 0.00000 0.00000 2.06556 R21 2.96607 0.00000 -0.00000 -0.00000 -0.00000 2.96607 R22 2.77781 0.00000 0.00000 0.00000 0.00000 2.77782 R23 2.79750 0.00000 0.00000 0.00000 0.00000 2.79750 R24 2.77886 0.00000 -0.00000 0.00000 0.00000 2.77886 R25 2.99257 -0.00000 -0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 0.00000 -0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R28 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R29 2.55020 -0.00000 -0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 0.00000 -0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 -0.00000 -0.00000 -0.00000 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1.79392 -0.00000 0.00000 -0.00000 -0.00000 1.79392 A4 1.79324 -0.00000 0.00000 -0.00000 0.00000 1.79324 A5 1.90961 0.00000 -0.00000 0.00000 -0.00000 1.90961 A6 2.09550 -0.00000 0.00000 0.00000 0.00000 2.09550 A7 2.27783 0.00000 -0.00000 -0.00000 -0.00000 2.27783 A8 1.94999 -0.00000 -0.00000 0.00000 0.00000 1.94999 A9 2.00108 0.00000 -0.00000 0.00000 -0.00000 2.00108 A10 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A11 2.12379 -0.00000 -0.00000 0.00000 0.00000 2.12379 A12 1.92690 0.00000 0.00000 0.00000 0.00000 1.92690 A13 2.21214 -0.00000 0.00000 -0.00000 0.00000 2.21214 A14 2.14415 -0.00000 -0.00000 -0.00000 -0.00000 2.14415 A15 1.92601 -0.00000 0.00000 0.00000 0.00000 1.92601 A16 1.88853 -0.00000 -0.00000 -0.00000 -0.00000 1.88853 A17 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A18 1.96016 0.00000 -0.00000 -0.00000 -0.00000 1.96016 A19 1.87680 -0.00000 -0.00000 0.00000 -0.00000 1.87680 A20 1.90688 -0.00000 -0.00000 0.00000 0.00000 1.90688 A21 1.97487 -0.00000 0.00000 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2.13431 0.00000 0.00000 0.00000 0.00000 2.13431 A41 2.06297 -0.00000 0.00000 0.00000 0.00000 2.06297 A42 2.11820 0.00000 0.00000 0.00000 0.00000 2.11820 A43 2.09611 -0.00000 -0.00000 -0.00000 -0.00000 2.09610 A44 2.19267 -0.00000 0.00000 0.00000 0.00000 2.19267 A45 2.02851 0.00000 0.00000 0.00000 0.00000 2.02851 A46 2.13351 -0.00000 -0.00000 -0.00000 -0.00000 2.13351 A47 1.92954 0.00000 0.00000 0.00000 0.00000 1.92954 A48 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A49 1.99225 -0.00000 -0.00000 0.00000 0.00000 1.99225 A50 2.19586 -0.00000 -0.00000 -0.00000 -0.00000 2.19586 A51 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A52 1.93209 0.00000 -0.00000 0.00000 0.00000 1.93209 A53 2.10284 -0.00000 0.00000 -0.00000 -0.00000 2.10284 A54 2.24820 -0.00000 -0.00000 0.00000 0.00000 2.24820 A55 1.99670 0.00000 0.00000 -0.00000 -0.00000 1.99670 A56 2.07765 0.00000 0.00000 -0.00000 -0.00000 2.07765 A57 2.20879 -0.00000 -0.00000 0.00000 0.00000 2.20879 A58 2.11891 0.00000 -0.00000 0.00000 0.00000 2.11891 A59 2.08757 0.00000 -0.00000 -0.00000 -0.00000 2.08757 A60 2.07671 -0.00000 0.00000 -0.00000 -0.00000 2.07671 A61 2.10775 -0.00000 -0.00000 0.00000 0.00000 2.10775 A62 2.10186 -0.00000 -0.00000 0.00000 0.00000 2.10186 A63 2.07351 0.00000 0.00000 -0.00000 -0.00000 2.07351 A64 2.08903 0.00000 -0.00000 0.00000 0.00000 2.08904 A65 2.09974 -0.00000 -0.00000 -0.00000 -0.00000 2.09974 A66 2.09439 0.00000 0.00000 -0.00000 -0.00000 2.09439 A67 2.09603 0.00000 0.00000 -0.00000 -0.00000 2.09603 A68 2.09272 0.00000 -0.00000 0.00000 0.00000 2.09272 A69 2.09443 -0.00000 -0.00000 0.00000 0.00000 2.09443 A70 2.08932 0.00000 -0.00000 0.00000 0.00000 2.08932 A71 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A72 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A73 2.10749 -0.00000 -0.00000 0.00000 0.00000 2.10749 A74 2.07889 -0.00000 -0.00000 -0.00000 -0.00000 2.07889 A75 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 A76 3.14124 0.00000 0.00000 -0.00000 0.00000 3.14124 A77 3.14162 -0.00000 -0.00000 -0.00000 -0.00000 3.14162 D1 0.00773 -0.00000 -0.00000 0.00000 -0.00000 0.00773 D2 3.13443 0.00000 0.00000 0.00000 0.00001 3.13444 D3 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D4 3.12197 -0.00000 -0.00000 0.00000 -0.00000 3.12197 D5 -0.84938 0.00000 -0.00000 -0.00002 -0.00002 -0.84940 D6 1.68807 0.00000 -0.00000 -0.00002 -0.00002 1.68805 D7 2.91112 -0.00000 -0.00000 -0.00002 -0.00002 2.91110 D8 -0.00816 -0.00000 -0.00000 0.00000 0.00000 -0.00816 D9 3.13412 -0.00000 -0.00000 -0.00000 -0.00000 3.13412 D10 0.00732 0.00000 0.00000 -0.00000 -0.00000 0.00732 D11 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13052 D12 -0.00058 -0.00000 -0.00000 -0.00000 -0.00000 -0.00058 D13 3.11970 -0.00000 0.00000 0.00000 0.00000 3.11970 D14 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.13673 0.00000 0.00000 0.00000 0.00000 -3.13673 D16 -0.00450 0.00000 -0.00000 0.00000 0.00000 -0.00450 D17 3.13351 0.00000 -0.00000 -0.00000 -0.00000 3.13350 D18 -3.12184 0.00000 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-0.90515 D37 2.88213 0.00000 -0.00000 0.00000 0.00000 2.88213 D38 1.57681 0.00000 0.00000 0.00000 0.00000 1.57682 D39 -0.03496 0.00000 0.00000 0.00000 0.00001 -0.03496 D40 -2.58470 0.00000 0.00000 0.00000 0.00001 -2.58470 D41 2.44943 -0.00000 0.00000 0.00000 0.00001 2.44943 D42 -0.10032 -0.00000 0.00000 0.00001 0.00001 -0.10031 D43 0.07800 -0.00000 -0.00000 -0.00000 -0.00001 0.07800 D44 2.67106 0.00000 -0.00000 -0.00000 -0.00000 2.67106 D45 -2.39295 0.00000 -0.00000 -0.00000 -0.00001 -2.39296 D46 0.20011 0.00000 -0.00000 -0.00000 -0.00000 0.20010 D47 -2.89968 -0.00000 -0.00000 -0.00000 -0.00000 -2.89969 D48 0.25883 -0.00000 -0.00000 0.00000 -0.00000 0.25883 D49 -0.27817 -0.00000 -0.00000 -0.00000 -0.00001 -0.27818 D50 2.88034 0.00000 -0.00000 -0.00000 -0.00000 2.88034 D51 2.27673 -0.00000 -0.00000 -0.00000 -0.00001 2.27672 D52 -0.84794 -0.00000 -0.00000 -0.00000 -0.00000 -0.84794 D53 0.06502 -0.00000 0.00000 0.00000 0.00001 0.06503 D54 3.09160 0.00000 0.00000 -0.00000 0.00000 3.09161 D55 -2.50839 -0.00000 0.00000 0.00001 0.00001 -2.50838 D56 0.51820 0.00000 0.00000 0.00000 0.00001 0.51820 D57 1.22660 0.00000 0.00001 0.00001 0.00001 1.22661 D58 -2.03001 0.00000 0.00001 0.00000 0.00001 -2.03000 D59 -0.22249 0.00000 0.00000 0.00000 0.00000 -0.22249 D60 -2.56454 0.00000 0.00000 0.00000 0.00000 -2.56454 D61 2.28300 -0.00000 -0.00000 0.00000 0.00000 2.28300 D62 -0.05905 0.00000 -0.00000 0.00000 0.00000 -0.05905 D63 3.13257 0.00000 0.00000 0.00000 0.00000 3.13257 D64 -0.20337 0.00000 0.00000 0.00000 0.00000 -0.20337 D65 -0.02615 0.00000 -0.00000 0.00000 -0.00000 -0.02615 D66 2.92110 -0.00000 -0.00000 0.00000 -0.00000 2.92110 D67 -2.83580 -0.00000 0.00000 0.00000 0.00000 -2.83580 D68 0.48865 -0.00000 0.00000 0.00000 0.00000 0.48865 D69 0.49639 0.00000 0.00000 0.00000 0.00000 0.49639 D70 -2.46235 0.00000 0.00000 0.00000 0.00000 -2.46235 D71 -0.26150 -0.00000 -0.00000 -0.00000 -0.00000 -0.26150 D72 2.68491 -0.00000 -0.00000 -0.00000 -0.00000 2.68490 D73 2.76703 0.00000 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0.00000 0.00888 D92 -3.12012 -0.00000 0.00000 -0.00000 -0.00000 -3.12012 D93 3.13415 -0.00000 -0.00000 -0.00000 -0.00000 3.13415 D94 -0.00644 -0.00000 -0.00000 -0.00000 -0.00000 -0.00644 D95 -0.00693 -0.00000 -0.00000 -0.00000 -0.00000 -0.00693 D96 3.13567 0.00000 -0.00000 0.00000 0.00000 3.13567 D97 -0.00477 -0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D99 3.12442 0.00000 0.00000 0.00000 0.00000 3.12443 D100 -0.01088 0.00000 -0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 -0.00000 -0.00000 -0.00000 -0.00000 -0.00138 D102 -3.13954 -0.00000 -0.00000 -0.00000 -0.00000 -3.13954 D103 3.13395 0.00000 -0.00000 0.00000 0.00000 3.13395 D104 -0.00421 -0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14002 -0.00000 -0.00000 0.00000 0.00000 -3.14002 D107 3.14145 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00092 0.00000 -0.00000 -0.00000 -0.00000 0.00091 D110 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 0.00000 0.00000 -0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-6.738905D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695310 5.257309 7.294697 2 9 0 -1.100817 8.022676 3.891051 3 9 0 3.912790 9.708376 3.997470 4 8 0 3.114904 5.640128 4.848026 5 1 0 3.295257 5.419606 3.912542 6 7 0 5.250490 7.453943 0.932542 7 7 0 4.383811 6.031076 2.448310 8 7 0 4.972025 7.081502 3.069408 9 7 0 2.056600 7.510307 8.469264 10 7 0 -0.504636 9.396287 15.391865 11 6 0 4.574672 6.304222 1.169908 12 6 0 5.477672 7.916546 2.150271 13 6 0 4.954542 7.172625 4.519299 14 6 0 3.552137 6.930089 5.046565 15 6 0 2.440561 8.033166 4.940794 16 6 0 1.079876 7.561377 4.598070 17 6 0 0.133642 8.438822 4.214322 18 6 0 0.374077 9.858620 4.381675 19 6 0 1.662510 10.257973 4.341435 20 6 0 2.679084 9.399446 4.452143 21 6 0 3.098865 7.552766 6.298599 22 6 0 2.318465 6.883471 7.359224 23 6 0 1.041597 5.476935 8.864626 24 6 0 1.332583 6.725909 9.338972 25 6 0 0.939180 7.282747 10.647941 26 6 0 0.403075 6.470687 11.655025 27 6 0 0.027905 7.009348 12.875151 28 6 0 0.191204 8.379810 13.107590 29 6 0 0.732410 9.200522 12.112263 30 6 0 1.102068 8.651022 10.894656 31 6 0 -0.193630 8.942255 14.371001 32 1 0 4.213526 5.650024 0.389898 33 1 0 5.989156 8.831479 2.408606 34 1 0 0.850603 6.506697 4.674713 35 1 0 -0.454813 10.488590 4.698998 36 1 0 3.738312 8.328389 6.707347 37 1 0 0.478310 4.686878 9.339045 38 1 0 0.285218 5.404492 11.496220 39 1 0 -0.385002 6.373628 13.649987 40 1 0 0.859485 10.261561 12.294693 41 1 0 1.521773 9.280148 10.118966 42 1 0 5.338648 8.148593 4.802714 43 1 0 5.601557 6.395949 4.935107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200999 0.000000 3 F 5.966650 5.290479 0.000000 4 O 2.854469 4.936055 4.232105 0.000000 5 H 3.745016 5.109002 4.333832 0.977900 0.000000 6 N 7.611933 7.029604 4.033075 4.814735 4.103884 7 N 5.595911 6.010751 4.017996 2.742555 1.924272 8 N 5.649567 6.200026 2.980561 2.947871 2.506856 9 N 2.566346 5.584965 5.317320 4.210812 5.164205 10 N 9.356016 11.597886 12.224700 11.763602 12.729023 11 C 6.848342 6.524484 4.474535 4.012543 3.153013 12 C 6.916857 6.805740 3.011918 4.247662 3.755428 13 C 4.689761 6.146922 2.790624 2.416791 2.488867 14 C 3.361562 4.917209 2.991579 1.376442 1.906188 15 C 3.715056 3.693701 2.421497 2.487966 2.935728 16 C 3.599901 2.338396 3.604959 2.809807 3.156745 17 C 4.695694 1.342226 3.992588 4.137898 4.382071 18 C 5.603875 2.405559 3.562679 5.052256 5.334625 19 C 5.807707 3.582649 2.341822 4.867296 5.124412 20 C 5.119103 4.061769 1.350629 3.805146 4.063245 21 C 2.869024 4.863582 3.256428 2.400543 3.206588 22 C 1.742666 5.001750 4.671547 2.913131 3.869966 23 C 1.714717 5.983911 7.059607 4.523086 5.441085 24 C 2.543111 6.105971 6.639595 4.952190 5.916474 25 C 3.989784 7.096805 7.678203 6.408665 7.374822 26 C 4.706869 8.059135 9.024349 7.374217 8.331598 27 C 6.082051 9.111251 10.059339 8.708562 9.671154 28 C 6.767722 9.313509 9.930235 9.180102 10.146273 29 C 6.299607 8.505079 8.730555 8.433375 9.386103 30 C 4.982863 7.368718 7.522588 7.048313 8.000127 31 C 8.198841 10.559260 11.183013 10.608369 11.574142 32 H 7.360155 6.791892 5.438313 4.591511 3.647647 33 H 7.421973 7.288314 2.757668 4.939314 4.599977 34 H 3.023048 2.592366 4.481785 2.430646 2.781906 35 H 6.223101 2.674104 4.491863 6.022680 6.354222 36 H 3.735018 5.607330 3.046020 3.327530 4.058109 37 H 2.446598 6.580413 8.095895 5.294295 6.157842 38 H 4.434278 8.161776 9.376244 7.229186 8.159212 39 H 6.779644 9.923134 11.079830 9.500625 10.453339 40 H 7.123279 8.914965 8.858476 9.049719 9.981882 41 H 4.918317 6.873583 6.585822 6.600805 7.521219 42 H 5.276686 6.504898 2.261506 3.352535 3.523525 43 H 4.703501 6.975537 3.834484 2.600441 2.705162 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185737 6.622381 6.151587 0.000000 10 N 15.683310 14.239283 13.681923 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815109 15.415068 12 C 1.322301 2.200080 1.340816 7.197113 14.605391 13 C 3.609925 2.432666 1.452858 4.910633 12.367699 14 C 4.481519 2.872427 2.438885 3.779967 11.382653 15 C 4.929228 3.741265 3.288778 3.587605 10.943362 16 C 5.553527 4.228390 4.209028 3.992836 11.062712 17 C 6.158101 5.194226 5.153941 4.760718 11.236619 18 C 6.438820 5.870772 5.529517 5.005381 11.054871 19 C 5.688298 5.371783 4.760348 4.974328 11.293849 20 C 4.773333 4.274033 3.541526 4.482587 11.393577 21 C 5.782199 4.334900 3.762778 2.408299 9.953455 22 C 7.086921 5.395304 5.048081 1.301417 8.877357 23 C 9.194634 7.255797 7.183833 2.306760 7.768977 24 C 9.303123 7.567960 7.258059 1.376907 6.866135 25 C 10.630413 8.981432 8.587113 2.459074 5.390405 26 C 11.808297 10.040076 9.744805 3.736848 4.831879 27 C 13.042199 11.342396 10.981900 4.876310 3.509264 28 C 13.216860 11.692509 11.194059 5.074427 2.595252 29 C 12.183995 10.806022 10.209692 4.228682 3.510613 30 C 10.857537 9.432641 8.869863 2.845152 4.833406 31 C 14.575518 13.098798 12.564729 6.476459 1.159755 32 H 2.150321 2.100299 3.131170 8.566746 16.166464 33 H 2.149884 3.228152 2.129233 7.344526 14.527676 34 H 5.853215 4.203171 4.460216 4.106127 11.182297 35 H 7.479689 6.953223 6.611686 5.421464 10.748629 36 H 6.033217 4.881978 4.038734 2.569390 9.724396 37 H 10.054832 8.033806 8.076884 3.349518 7.731840 38 H 11.850969 9.952676 9.787221 4.090808 5.633324 39 H 13.952034 12.179347 11.880551 5.838951 3.490690 40 H 12.500485 11.281363 10.589224 4.861728 3.493136 41 H 10.081109 8.808331 8.150740 2.477881 5.650070 42 H 3.933007 3.307388 2.068199 4.962140 12.158570 43 H 4.154892 2.792883 2.084977 5.128233 12.475232 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480927 2.537593 0.000000 14 C 4.057802 3.615148 1.517752 0.000000 15 C 4.665111 4.126095 2.690407 1.569575 0.000000 16 C 5.054338 5.045639 3.894916 2.590704 1.480375 17 C 5.792040 5.752542 4.993731 3.828187 2.452385 18 C 6.371358 5.898940 5.311701 4.372463 2.813406 19 C 5.845632 4.983868 4.515360 3.891363 2.431945 20 C 4.893540 3.915316 3.184486 2.685755 1.470508 21 C 5.480907 4.795798 2.598837 1.469956 1.583598 22 C 6.613141 6.179079 3.885574 2.621548 2.680580 23 C 8.507392 8.409103 6.088380 4.795004 4.887522 24 C 8.799010 8.383126 6.045443 4.836618 4.720223 25 C 10.198403 9.654533 7.327722 6.190907 5.948849 26 C 11.285726 10.871172 8.492770 7.334807 7.188435 27 C 12.577083 12.064245 9.701477 8.585642 8.356024 28 C 12.885306 12.174735 9.894716 8.853117 8.477991 29 C 11.953521 11.108887 8.921427 7.939132 7.463944 30 C 10.589484 9.805592 7.594233 6.569978 6.133660 31 C 14.281624 13.511550 11.255723 10.248156 9.833322 32 H 1.080193 3.135937 4.463113 4.874479 5.434466 33 H 3.149947 1.079563 2.877021 4.063640 4.431908 34 H 5.117944 5.456212 4.160520 2.759678 2.220107 35 H 7.433649 6.950237 6.347364 5.370231 3.804046 36 H 5.954828 4.895092 2.757273 2.179013 2.211792 37 H 9.280667 9.332890 7.031752 5.736357 5.864528 38 H 11.217917 10.982657 8.579411 7.389064 7.384378 39 H 13.429652 12.999808 10.607477 9.477847 9.305263 40 H 12.378368 11.390173 9.314922 8.419290 7.845087 41 H 9.912718 9.000480 6.897958 5.947639 5.404869 42 H 4.145196 2.666201 1.086451 2.176198 2.903670 43 H 3.903797 3.175354 1.093047 2.120814 3.559832 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770732 2.379686 1.349504 0.000000 20 C 2.440750 2.731050 2.351354 1.335195 0.000000 21 C 2.639733 3.731200 4.051670 3.634797 2.644965 22 C 3.101231 4.133156 4.636589 4.574340 3.861514 23 C 4.748670 5.587708 6.304094 6.610833 6.126782 24 C 4.820583 5.534760 5.942003 6.128597 5.730790 25 C 6.057918 6.586110 6.798570 7.010506 6.774628 26 C 7.172746 7.701312 8.023749 8.331765 8.101811 27 C 8.361905 8.778640 8.965340 9.276303 9.148135 28 C 8.594853 8.893649 8.852226 9.085026 9.063440 29 C 7.698742 7.957146 7.766819 7.897408 7.906107 30 C 6.390212 6.753498 6.663871 6.770605 6.674810 31 C 9.951826 10.174413 10.047321 10.284385 10.336598 32 H 5.584062 6.248926 6.956144 6.584491 5.737118 33 H 5.523400 6.140182 6.039630 4.948795 3.931311 34 H 1.082030 2.111658 3.398284 3.852575 3.429413 35 H 3.306665 2.186947 1.088400 2.159651 3.326932 36 H 3.479172 4.384177 4.366742 3.691854 2.712023 37 H 5.576869 6.360712 7.164726 7.577303 7.136771 38 H 7.271046 7.890258 8.394278 8.754665 8.444481 39 H 9.246287 9.672941 9.930910 10.292209 10.156009 40 H 8.159509 8.315144 7.938126 7.993696 8.096899 41 H 5.799116 6.123688 5.879485 5.861383 5.785022 42 H 4.303934 5.246192 5.267678 4.263362 2.959868 43 H 4.681604 5.881408 6.294674 5.548312 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367337 0.000000 25 C 4.863530 3.588525 2.540011 1.475884 0.000000 26 C 6.093396 4.721548 3.030112 2.508630 1.400381 27 C 7.278539 5.973940 4.411368 3.779826 2.421907 28 C 7.449889 6.309357 5.210815 4.270903 2.795154 29 C 6.489522 5.520478 4.950540 3.764978 2.421746 30 C 5.130020 4.135594 3.768223 2.485830 1.399849 31 C 8.828073 7.727499 6.622265 5.706386 4.230650 32 H 6.306794 7.326947 9.050531 9.462731 10.891032 33 H 5.012079 6.463538 8.798380 8.610869 9.787107 34 H 2.964110 3.082722 4.318826 4.694217 6.024081 35 H 4.879181 5.269228 6.686433 6.235536 6.900041 36 H 1.085153 2.128073 4.478494 3.909083 4.945381 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288637 4.841096 2.739096 2.738035 2.162194 39 H 8.220134 6.866030 5.073354 4.653928 3.404737 40 H 6.950219 6.156214 5.889921 4.632596 3.404626 41 H 4.479539 3.740983 4.033406 2.677372 2.146821 42 H 2.758498 4.154249 6.488569 6.216931 7.366932 43 H 3.075842 4.110074 6.089248 6.142234 7.427021 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412595 2.787701 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920407 13.238154 13.615083 12.733344 11.359450 33 H 11.057753 12.182169 12.177377 11.042215 9.794347 34 H 6.994736 8.256917 8.663531 7.911246 6.584000 35 H 8.078727 8.898743 8.693026 7.617421 6.647309 36 H 6.249351 7.317704 7.317631 6.245733 4.958572 37 H 2.924277 4.254501 5.284137 5.303611 4.303886 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156611 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609844 9.729651 9.773464 8.703648 7.437258 43 H 8.496299 9.720398 9.999855 9.115140 7.800447 31 32 33 34 35 31 C 0.000000 32 H 15.024416 0.000000 33 H 13.466180 4.165298 0.000000 34 H 10.051884 5.513871 6.078205 0.000000 35 H 9.798317 7.985828 7.036806 4.190486 0.000000 36 H 8.635311 6.878199 4.878378 3.973540 5.126619 37 H 6.624223 9.745087 9.776406 5.020591 7.487364 38 H 4.583604 11.783135 11.263386 6.933071 8.520442 39 H 2.674757 14.053470 13.154450 9.060904 9.851801 40 H 2.675944 13.200001 11.229131 8.494892 7.711907 41 H 4.597454 10.727446 8.922358 6.146739 5.894343 42 H 11.080980 5.194391 2.573178 4.780665 6.249043 43 H 11.362393 4.810609 3.530616 4.759373 7.313349 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588348 2.281592 0.000000 39 H 8.308012 4.708998 2.455022 0.000000 40 H 6.575959 6.321254 4.955649 4.301348 0.000000 41 H 4.178282 4.774434 4.294951 4.954973 2.477011 42 H 2.494199 7.495642 8.824413 10.685734 8.980940 43 H 3.216650 6.968733 8.502626 10.573009 9.570461 41 42 43 41 H 0.000000 42 H 6.641648 0.000000 43 H 7.199697 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248765 0.0642521 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8929570978 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8588399658 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000068 -0.000044 0.000030 Rot= 1.000000 0.000001 0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1752. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2341 1854. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1752. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 3307 2694. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001567 -0.000000258 0.000000076 2 9 -0.000000275 -0.000002281 -0.000000173 3 9 -0.000001262 0.000001066 -0.000000045 4 8 0.000001315 0.000000498 0.000000088 5 1 0.000001524 0.000000667 0.000000195 6 7 0.000000292 0.000001789 0.000000091 7 7 0.000001185 0.000001147 0.000000095 8 7 0.000000476 0.000001694 0.000000173 9 7 0.000000047 -0.000000038 -0.000000054 10 7 -0.000001458 -0.000001387 -0.000000095 11 6 0.000001067 0.000001375 0.000000175 12 6 -0.000000133 0.000002075 -0.000000039 13 6 0.000000377 0.000001731 0.000000116 14 6 0.000000469 0.000000969 0.000000156 15 6 -0.000000464 -0.000000010 -0.000000291 16 6 0.000000242 -0.000000780 0.000000046 17 6 -0.000000362 -0.000001465 -0.000000035 18 6 -0.000001570 -0.000001436 -0.000000140 19 6 -0.000001585 -0.000000115 -0.000000208 20 6 -0.000001095 -0.000000050 0.000000128 21 6 0.000000167 0.000000509 0.000000146 22 6 0.000000361 0.000000209 -0.000000038 23 6 0.000001249 -0.000000700 0.000000053 24 6 0.000000506 -0.000000404 0.000000021 25 6 0.000000049 -0.000000715 -0.000000019 26 6 0.000000534 -0.000000994 0.000000003 27 6 0.000000203 -0.000001243 -0.000000052 28 6 -0.000000718 -0.000000965 -0.000000051 29 6 -0.000001225 -0.000000688 -0.000000164 30 6 -0.000000805 -0.000000430 -0.000000024 31 6 -0.000001105 -0.000001291 -0.000000250 32 1 0.000001525 0.000001079 0.000000196 33 1 -0.000000686 0.000002320 0.000000084 34 1 0.000000807 -0.000000855 -0.000000004 35 1 -0.000001838 -0.000001809 -0.000000236 36 1 -0.000000487 0.000000997 -0.000000010 37 1 0.000001857 -0.000001018 0.000000078 38 1 0.000001297 -0.000001013 0.000000056 39 1 0.000000610 -0.000001412 -0.000000033 40 1 -0.000001926 -0.000000653 -0.000000171 41 1 -0.000001246 -0.000000292 -0.000000077 42 1 -0.000000296 0.000001969 0.000000074 43 1 0.000000812 0.000002205 0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002320 RMS 0.000000919 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 0.000000054 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 33 44 58 DE= 2.46D-11 DEPred=-6.74D-11 R=-3.64D-01 Trust test=-3.64D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00175 0.00211 0.00316 0.00406 0.00943 Eigenvalues --- 0.01195 0.01398 0.01465 0.01567 0.01801 Eigenvalues --- 0.01864 0.01923 0.01937 0.02004 0.02072 Eigenvalues --- 0.02079 0.02108 0.02150 0.02160 0.02194 Eigenvalues --- 0.02197 0.02213 0.02221 0.02242 0.02392 Eigenvalues --- 0.02418 0.02524 0.02542 0.02575 0.02763 Eigenvalues --- 0.02820 0.03545 0.04215 0.05177 0.05482 Eigenvalues --- 0.05757 0.05848 0.06507 0.06881 0.07167 Eigenvalues --- 0.07450 0.08184 0.09207 0.10149 0.12167 Eigenvalues --- 0.12965 0.14152 0.15655 0.15835 0.15925 Eigenvalues --- 0.15968 0.15998 0.16003 0.16016 0.16121 Eigenvalues --- 0.16498 0.17514 0.18744 0.19354 0.20505 Eigenvalues --- 0.21965 0.22292 0.22856 0.23296 0.23723 Eigenvalues --- 0.23921 0.24184 0.24504 0.24638 0.24968 Eigenvalues --- 0.25041 0.25265 0.25908 0.26080 0.27711 Eigenvalues --- 0.29739 0.30184 0.30586 0.30844 0.32122 Eigenvalues --- 0.33149 0.34122 0.34383 0.34902 0.34952 Eigenvalues --- 0.35007 0.35237 0.35293 0.35365 0.35412 Eigenvalues --- 0.35424 0.35447 0.35595 0.35775 0.35893 Eigenvalues --- 0.36037 0.36141 0.36800 0.40408 0.42123 Eigenvalues --- 0.42510 0.43382 0.43859 0.45814 0.46604 Eigenvalues --- 0.46658 0.47959 0.48119 0.49079 0.49910 Eigenvalues --- 0.50780 0.50875 0.51699 0.52368 0.53570 Eigenvalues --- 0.54372 0.56267 0.56525 0.57826 0.60499 Eigenvalues --- 0.64180 0.68812 1.28366 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-5.46414674D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.81517 0.18483 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001933 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 -0.00000 -0.00000 -0.00000 3.29316 R2 3.24035 0.00000 0.00000 0.00000 0.00000 3.24035 R3 2.53644 0.00000 0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 -0.00000 -0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 0.00000 -0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 0.00000 -0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 -0.00000 -0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 0.00000 -0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 -0.00000 0.00000 0.00000 0.00000 2.45932 R14 2.60198 0.00000 -0.00000 0.00000 0.00000 2.60198 R15 2.19162 0.00000 -0.00000 0.00000 0.00000 2.19162 R16 2.04127 -0.00000 -0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 0.00000 0.00000 0.00000 0.00000 2.86814 R19 2.05309 -0.00000 -0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 -0.00000 0.00000 0.00000 0.00000 2.96607 R22 2.77782 -0.00000 -0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 -0.00000 -0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 -0.00000 -0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 0.00000 0.00000 0.00000 0.00000 2.99257 R26 2.54414 -0.00000 0.00000 0.00000 0.00000 2.54414 R27 2.04474 -0.00000 -0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 -0.00000 -0.00000 -0.00000 -0.00000 2.73954 R29 2.55019 0.00000 0.00000 0.00000 0.00000 2.55019 R30 2.05678 -0.00000 0.00000 0.00000 0.00000 2.05678 R31 2.52315 0.00000 0.00000 0.00000 0.00000 2.52315 R32 2.79137 -0.00000 -0.00000 -0.00000 -0.00000 2.79137 R33 2.05064 -0.00000 -0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04104 -0.00000 -0.00000 -0.00000 -0.00000 2.04104 R36 2.78902 0.00000 -0.00000 -0.00000 -0.00000 2.78902 R37 2.64634 0.00000 -0.00000 -0.00000 -0.00000 2.64634 R38 2.64533 0.00000 0.00000 0.00000 0.00000 2.64533 R39 2.61822 -0.00000 -0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 -0.00000 -0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R42 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R44 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 R45 2.61928 -0.00000 -0.00000 -0.00000 -0.00000 2.61927 R46 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 -0.00000 -0.00000 -0.00000 -0.00000 2.04723 A1 1.55370 0.00000 0.00000 0.00000 0.00000 1.55370 A2 1.86579 -0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79392 -0.00000 0.00000 0.00000 0.00000 1.79392 A4 1.79324 -0.00000 -0.00000 -0.00000 -0.00000 1.79324 A5 1.90961 -0.00000 0.00000 -0.00000 -0.00000 1.90961 A6 2.09550 -0.00000 -0.00000 -0.00000 -0.00000 2.09550 A7 2.27783 0.00000 0.00000 0.00000 0.00000 2.27783 A8 1.94999 0.00000 -0.00000 -0.00000 -0.00000 1.94999 A9 2.00108 0.00000 0.00000 0.00000 0.00000 2.00108 A10 2.15832 -0.00000 0.00000 0.00000 0.00000 2.15832 A11 2.12379 -0.00000 -0.00000 -0.00000 -0.00000 2.12379 A12 1.92690 0.00000 -0.00000 -0.00000 -0.00000 1.92690 A13 2.21214 0.00000 -0.00000 0.00000 0.00000 2.21214 A14 2.14415 -0.00000 0.00000 0.00000 0.00000 2.14415 A15 1.92601 0.00000 -0.00000 -0.00000 -0.00000 1.92601 A16 1.88853 0.00000 0.00000 0.00000 0.00000 1.88853 A17 1.90492 -0.00000 -0.00000 -0.00000 -0.00000 1.90492 A18 1.96016 -0.00000 0.00000 0.00000 0.00000 1.96016 A19 1.87680 0.00000 0.00000 -0.00000 -0.00000 1.87680 A20 1.90688 0.00000 -0.00000 -0.00000 -0.00000 1.90688 A21 1.97487 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2.11891 -0.00000 -0.00000 -0.00000 -0.00000 2.11891 A59 2.08757 0.00000 0.00000 0.00000 0.00000 2.08757 A60 2.07671 0.00000 0.00000 0.00000 0.00000 2.07671 A61 2.10775 -0.00000 -0.00000 -0.00000 -0.00000 2.10775 A62 2.10186 0.00000 -0.00000 -0.00000 -0.00000 2.10186 A63 2.07351 -0.00000 0.00000 0.00000 0.00000 2.07351 A64 2.08904 -0.00000 -0.00000 -0.00000 -0.00000 2.08904 A65 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A66 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A67 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A68 2.09272 -0.00000 -0.00000 -0.00000 -0.00000 2.09272 A69 2.09443 0.00000 -0.00000 -0.00000 -0.00000 2.09443 A70 2.08932 -0.00000 -0.00000 -0.00000 -0.00000 2.08932 A71 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A72 2.09970 -0.00000 0.00000 -0.00000 0.00000 2.09970 A73 2.10749 0.00000 -0.00000 -0.00000 -0.00000 2.10749 A74 2.07889 0.00000 0.00000 0.00000 0.00000 2.07889 A75 2.09681 -0.00000 -0.00000 0.00000 -0.00000 2.09681 A76 3.14124 -0.00000 -0.00000 0.00000 0.00000 3.14124 A77 3.14162 0.00000 0.00000 -0.00000 0.00000 3.14162 D1 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D2 3.13444 -0.00000 -0.00000 -0.00000 -0.00001 3.13443 D3 -0.00873 -0.00000 -0.00000 0.00000 -0.00000 -0.00873 D4 3.12197 0.00000 0.00000 -0.00000 -0.00000 3.12197 D5 -0.84940 -0.00000 0.00000 0.00001 0.00001 -0.84939 D6 1.68805 -0.00000 0.00000 0.00001 0.00001 1.68806 D7 2.91110 0.00000 0.00000 0.00001 0.00001 2.91111 D8 -0.00816 0.00000 -0.00000 -0.00000 -0.00000 -0.00816 D9 3.13412 0.00000 0.00000 0.00000 0.00000 3.13412 D10 0.00732 0.00000 0.00000 0.00000 0.00000 0.00732 D11 -3.13052 -0.00000 -0.00000 -0.00000 -0.00000 -3.13052 D12 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 D13 3.11970 0.00000 -0.00000 -0.00000 -0.00000 3.11970 D14 0.00553 -0.00000 -0.00000 0.00000 0.00000 0.00553 D15 -3.13673 -0.00000 -0.00000 -0.00000 -0.00000 -3.13673 D16 -0.00450 -0.00000 -0.00000 -0.00000 -0.00000 -0.00450 D17 3.13350 0.00000 0.00000 0.00000 0.00000 3.13350 D18 -3.12184 -0.00000 0.00000 -0.00000 0.00000 -3.12184 D19 0.01617 -0.00000 0.00000 0.00000 0.00000 0.01617 D20 -0.84255 -0.00000 -0.00001 -0.00001 -0.00002 -0.84256 D21 -2.99356 -0.00000 -0.00001 -0.00001 -0.00002 -2.99357 D22 1.21628 -0.00000 -0.00001 -0.00001 -0.00002 1.21626 D23 2.27261 -0.00000 -0.00001 -0.00001 -0.00002 2.27260 D24 0.12160 -0.00000 -0.00001 -0.00001 -0.00002 0.12158 D25 -1.95175 -0.00000 -0.00001 -0.00001 -0.00002 -1.95176 D26 -0.00443 0.00000 0.00000 0.00000 0.00000 -0.00443 D27 -3.13207 0.00000 0.00000 0.00000 0.00001 -3.13207 D28 -0.00259 -0.00000 -0.00000 -0.00000 -0.00000 -0.00259 D29 -3.13471 -0.00000 -0.00000 -0.00000 -0.00000 -3.13471 D30 1.17088 -0.00000 -0.00000 -0.00000 -0.00000 1.17088 D31 -1.32503 -0.00000 -0.00000 -0.00000 -0.00000 -1.32503 D32 -2.63034 -0.00000 -0.00000 -0.00000 -0.00000 -2.63034 D33 -3.00356 -0.00000 -0.00000 -0.00000 -0.00000 -3.00356 D34 0.78373 -0.00000 -0.00000 -0.00000 -0.00000 0.78372 D35 -0.52159 -0.00000 -0.00000 -0.00000 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0.06502 D54 3.09161 0.00000 -0.00000 -0.00000 -0.00000 3.09161 D55 -2.50838 -0.00000 -0.00000 -0.00000 -0.00001 -2.50838 D56 0.51820 -0.00000 -0.00000 -0.00000 -0.00000 0.51820 D57 1.22661 -0.00000 -0.00000 -0.00000 -0.00001 1.22660 D58 -2.03000 -0.00000 -0.00000 -0.00000 -0.00000 -2.03000 D59 -0.22249 0.00000 -0.00000 0.00000 0.00000 -0.22249 D60 -2.56454 -0.00000 -0.00000 0.00000 -0.00000 -2.56454 D61 2.28300 0.00000 -0.00000 0.00000 0.00000 2.28300 D62 -0.05905 0.00000 -0.00000 -0.00000 -0.00000 -0.05905 D63 3.13257 -0.00000 -0.00000 -0.00000 -0.00000 3.13257 D64 -0.20337 -0.00000 -0.00000 -0.00000 -0.00000 -0.20337 D65 -0.02615 -0.00000 0.00000 -0.00000 -0.00000 -0.02615 D66 2.92110 0.00000 0.00000 -0.00000 -0.00000 2.92110 D67 -2.83580 0.00000 -0.00000 -0.00000 -0.00000 -2.83580 D68 0.48865 0.00000 -0.00000 -0.00000 -0.00000 0.48865 D69 0.49639 -0.00000 -0.00000 -0.00000 -0.00000 0.49639 D70 -2.46235 -0.00000 -0.00000 -0.00000 -0.00000 -2.46235 D71 -0.26150 0.00000 0.00000 0.00000 0.00000 -0.26150 D72 2.68490 0.00000 0.00000 0.00000 0.00000 2.68491 D73 2.76702 0.00000 0.00000 0.00000 0.00000 2.76702 D74 -0.25585 0.00000 0.00000 0.00000 0.00000 -0.25585 D75 -0.07125 -0.00000 -0.00000 0.00001 0.00000 -0.07125 D76 3.05465 -0.00000 -0.00000 0.00000 -0.00000 3.05465 D77 1.26042 -0.00000 -0.00000 0.00001 0.00000 1.26042 D78 -1.89687 -0.00000 -0.00000 0.00000 -0.00000 -1.89687 D79 -2.68651 0.00000 -0.00000 0.00001 0.00000 -2.68650 D80 0.43939 -0.00000 -0.00000 0.00000 -0.00000 0.43939 D81 0.00837 0.00000 0.00000 0.00000 0.00000 0.00837 D82 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D83 -3.12118 -0.00000 -0.00000 0.00000 0.00000 -3.12118 D84 0.01010 0.00000 0.00000 0.00000 0.00000 0.01011 D85 -2.95283 0.00000 0.00001 0.00002 0.00003 -2.95280 D86 0.18929 0.00000 0.00000 0.00002 0.00002 0.18931 D87 0.19951 0.00000 0.00000 0.00002 0.00002 0.19953 D88 -2.94156 -0.00000 0.00000 0.00002 0.00002 -2.94154 D89 -3.13219 -0.00000 -0.00000 -0.00000 -0.00000 -3.13219 D90 0.02199 -0.00000 -0.00000 0.00000 0.00000 0.02199 D91 0.00888 -0.00000 -0.00000 -0.00000 -0.00000 0.00888 D92 -3.12012 0.00000 0.00000 0.00000 0.00000 -3.12012 D93 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D94 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D95 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D96 3.13567 -0.00000 -0.00000 -0.00000 -0.00000 3.13567 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D99 3.12443 -0.00000 -0.00000 -0.00000 -0.00000 3.12443 D100 -0.01088 -0.00000 -0.00000 -0.00000 -0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13395 -0.00000 -0.00000 -0.00000 -0.00000 3.13395 D104 -0.00421 0.00000 0.00000 -0.00000 -0.00000 -0.00421 D105 0.00330 -0.00000 -0.00000 -0.00000 -0.00000 0.00330 D106 -3.14002 0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D107 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D108 -0.00186 -0.00000 -0.00000 -0.00000 -0.00000 -0.00186 D109 0.00091 0.00000 0.00000 0.00000 0.00000 0.00092 D110 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D111 -3.13895 -0.00000 -0.00000 0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 0.00000 0.00000 0.00163 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=-1.151611D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695301 5.257314 7.294694 2 9 0 -1.100813 8.022699 3.891033 3 9 0 3.912802 9.708379 3.997482 4 8 0 3.114893 5.640132 4.848026 5 1 0 3.295255 5.419606 3.912544 6 7 0 5.250487 7.453931 0.932545 7 7 0 4.383825 6.031059 2.448317 8 7 0 4.972026 7.081494 3.069412 9 7 0 2.056590 7.510311 8.469261 10 7 0 -0.504622 9.396273 15.391877 11 6 0 4.574683 6.304202 1.169914 12 6 0 5.477662 7.916541 2.150273 13 6 0 4.954539 7.172621 4.519303 14 6 0 3.552132 6.930092 5.046565 15 6 0 2.440560 8.033173 4.940791 16 6 0 1.079875 7.561390 4.598062 17 6 0 0.133646 8.438839 4.214310 18 6 0 0.374087 9.858636 4.381662 19 6 0 1.662522 10.257985 4.341430 20 6 0 2.679090 9.399453 4.452144 21 6 0 3.098859 7.552769 6.298598 22 6 0 2.318455 6.883476 7.359221 23 6 0 1.041590 5.476938 8.864624 24 6 0 1.332575 6.725912 9.338970 25 6 0 0.939175 7.282747 10.647941 26 6 0 0.403100 6.470679 11.655035 27 6 0 0.027936 7.009336 12.875164 28 6 0 0.191208 8.379803 13.107595 29 6 0 0.732384 9.200524 12.112258 30 6 0 1.102038 8.651026 10.894649 31 6 0 -0.193621 8.942244 14.371010 32 1 0 4.213545 5.649996 0.389907 33 1 0 5.989135 8.831481 2.408605 34 1 0 0.850597 6.506711 4.674706 35 1 0 -0.454803 10.488610 4.698978 36 1 0 3.738307 8.328390 6.707347 37 1 0 0.478303 4.686881 9.339042 38 1 0 0.285266 5.404481 11.496236 39 1 0 -0.384947 6.373611 13.650008 40 1 0 0.859438 10.261566 12.294683 41 1 0 1.521720 9.280158 10.118952 42 1 0 5.338649 8.148588 4.802717 43 1 0 5.601549 6.395942 4.935114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201011 0.000000 3 F 5.966648 5.290481 0.000000 4 O 2.854466 4.936055 4.232106 0.000000 5 H 3.745013 5.109008 4.333838 0.977900 0.000000 6 N 7.611925 7.029591 4.033086 4.814729 4.103877 7 N 5.595910 6.010766 4.018017 2.742556 1.924271 8 N 5.649563 6.200024 2.980570 2.947870 2.506852 9 N 2.566346 5.584972 5.317314 4.210810 5.164205 10 N 9.356015 11.597912 12.224699 11.763600 12.729023 11 C 6.848338 6.524490 4.474556 4.012540 3.153009 12 C 6.916850 6.805722 3.011919 4.247657 3.755421 13 C 4.689757 6.146921 2.790624 2.416791 2.488864 14 C 3.361560 4.917208 2.991578 1.376442 1.906189 15 C 3.715059 3.693700 2.421496 2.487966 2.935733 16 C 3.599908 2.338396 3.604960 2.809806 3.156752 17 C 4.695704 1.342226 3.992589 4.137897 4.382077 18 C 5.603884 2.405558 3.562679 5.052256 5.334630 19 C 5.807715 3.582650 2.341822 4.867298 5.124419 20 C 5.119105 4.061769 1.350629 3.805146 4.063250 21 C 2.869023 4.863584 3.256423 2.400542 3.206589 22 C 1.742666 5.001755 4.671542 2.913129 3.869965 23 C 1.714717 5.983928 7.059605 4.523083 5.441083 24 C 2.543111 6.105985 6.639591 4.952187 5.916472 25 C 3.989784 7.096822 7.678200 6.408662 7.374820 26 C 4.706868 8.059171 9.024346 7.374212 8.331595 27 C 6.082050 9.111289 10.059336 8.708557 9.671151 28 C 6.767722 9.313531 9.930233 9.180099 10.146272 29 C 6.299606 8.505082 8.730553 8.433375 9.386104 30 C 4.982862 7.368716 7.522586 7.048313 8.000129 31 C 8.198841 10.559284 11.183012 10.608366 11.574141 32 H 7.360152 6.791907 5.438338 4.591510 3.647645 33 H 7.421964 7.288284 2.757651 4.939307 4.599969 34 H 3.023054 2.592366 4.481787 2.430645 2.781913 35 H 6.223113 2.674102 4.491862 6.022680 6.354228 36 H 3.735018 5.607331 3.046011 3.327529 4.058108 37 H 2.446598 6.580433 8.095894 5.294292 6.157840 38 H 4.434277 8.161825 9.376239 7.229178 8.159206 39 H 6.779644 9.923182 11.079827 9.500619 10.453335 40 H 7.123278 8.914956 8.858475 9.049720 9.981885 41 H 4.918317 6.873562 6.585820 6.600807 7.521222 42 H 5.276684 6.504897 2.261502 3.352535 3.523522 43 H 4.703495 6.975536 3.834483 2.600441 2.705157 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185735 6.622385 6.151587 0.000000 10 N 15.683311 14.239288 13.681923 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815111 15.415072 12 C 1.322301 2.200080 1.340816 7.197109 14.605390 13 C 3.609925 2.432666 1.452857 4.910633 12.367697 14 C 4.481516 2.872433 2.438885 3.779967 11.382652 15 C 4.929224 3.741279 3.288780 3.587607 10.943370 16 C 5.553519 4.228405 4.209028 3.992839 11.062724 17 C 6.158091 5.194243 5.153940 4.760724 11.236639 18 C 6.438812 5.870790 5.529517 5.005388 11.054896 19 C 5.688296 5.371803 4.760351 4.974334 11.293867 20 C 4.773334 4.274052 3.541530 4.482588 11.393585 21 C 5.782197 4.334906 3.762778 2.408299 9.953456 22 C 7.086917 5.395308 5.048080 1.301417 8.877357 23 C 9.194628 7.255796 7.183830 2.306760 7.768976 24 C 9.303119 7.567962 7.258058 1.376907 6.866135 25 C 10.630411 8.981435 8.587112 2.459074 5.390405 26 C 11.808291 10.040074 9.744798 3.736846 4.831878 27 C 13.042195 11.342395 10.981894 4.876309 3.509263 28 C 13.216860 11.692512 11.194059 5.074427 2.595252 29 C 12.183999 10.806030 10.209697 4.228684 3.510612 30 C 10.857540 9.432649 8.869869 2.845155 4.833405 31 C 14.575518 13.098802 12.564729 6.476459 1.159756 32 H 2.150321 2.100299 3.131170 8.566750 16.166471 33 H 2.149884 3.228152 2.129233 7.344519 14.527671 34 H 5.853206 4.203184 4.460215 4.106128 11.182305 35 H 7.479681 6.953241 6.611686 5.421475 10.748663 36 H 6.033217 4.881983 4.038735 2.569390 9.724396 37 H 10.054825 8.033804 8.076880 3.349518 7.731838 38 H 11.850959 9.952669 9.787208 4.090804 5.633324 39 H 13.952027 12.179343 11.880542 5.838949 3.490690 40 H 12.500492 11.281375 10.589233 4.861731 3.493136 41 H 10.081115 8.808344 8.150751 2.477887 5.650069 42 H 3.933008 3.307388 2.068199 4.962142 12.158571 43 H 4.154894 2.792875 2.084976 5.128231 12.475224 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057804 3.615143 1.517752 0.000000 15 C 4.665118 4.126086 2.690407 1.569576 0.000000 16 C 5.054345 5.045626 3.894916 2.590704 1.480374 17 C 5.792049 5.752526 4.993730 3.828187 2.452385 18 C 6.371368 5.898925 5.311701 4.372463 2.813405 19 C 5.845647 4.983856 4.515361 3.891364 2.431947 20 C 4.893555 3.915309 3.184487 2.685755 1.470507 21 C 5.480910 4.795794 2.598837 1.469956 1.583599 22 C 6.613141 6.179074 3.885573 2.621547 2.680582 23 C 8.507389 8.409097 6.088376 4.795002 4.887527 24 C 8.799010 8.383121 6.045441 4.836616 4.720227 25 C 10.198405 9.654529 7.327720 6.190906 5.948854 26 C 11.285724 10.871163 8.492761 7.334802 7.188442 27 C 12.577082 12.064237 9.701468 8.585639 8.356032 28 C 12.885309 12.174733 9.894714 8.853116 8.477997 29 C 11.953528 11.108890 8.921432 7.939134 7.463948 30 C 10.589490 9.805594 7.594240 6.569981 6.133662 31 C 14.281629 13.511548 11.255721 10.248155 9.833329 32 H 1.080193 3.135937 4.463112 4.874483 5.434478 33 H 3.149947 1.079563 2.877022 4.063632 4.431890 34 H 5.117948 5.456200 4.160520 2.759678 2.220106 35 H 7.433659 6.950221 6.347365 5.370232 3.804046 36 H 5.954832 4.895090 2.757274 2.179012 2.211792 37 H 9.280663 9.332883 7.031748 5.736356 5.864533 38 H 11.217910 10.982643 8.579395 7.389056 7.384387 39 H 13.429649 12.999797 10.607464 9.477842 9.305273 40 H 12.378378 11.390180 9.314932 8.419295 7.845088 41 H 9.912727 9.000487 6.897972 5.947645 5.404867 42 H 4.145197 2.666202 1.086450 2.176198 2.903671 43 H 3.903793 3.175360 1.093047 2.120814 3.559833 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770734 2.379687 1.349505 0.000000 20 C 2.440749 2.731049 2.351353 1.335196 0.000000 21 C 2.639734 3.731201 4.051672 3.634799 2.644964 22 C 3.101233 4.133160 4.636593 4.574344 3.861514 23 C 4.748679 5.587722 6.304108 6.610843 6.126786 24 C 4.820590 5.534771 5.942016 6.128606 5.730793 25 C 6.057926 6.586125 6.798586 7.010518 6.774633 26 C 7.172763 7.701340 8.023779 8.331786 8.101819 27 C 8.361922 8.778670 8.965372 9.276325 9.148144 28 C 8.594863 8.893667 8.852248 9.085042 9.063447 29 C 7.698743 7.957150 7.766827 7.897414 7.906110 30 C 6.390211 6.753498 6.663874 6.770609 6.674811 31 C 9.951837 10.174432 10.047344 10.284402 10.336605 32 H 5.584075 6.248943 6.956163 6.584513 5.737138 33 H 5.523377 6.140154 6.039601 4.948768 3.931290 34 H 1.082030 2.111659 3.398284 3.852577 3.429413 35 H 3.306665 2.186946 1.088400 2.159651 3.326932 36 H 3.479172 4.384178 4.366743 3.691854 2.712020 37 H 5.576879 6.360729 7.164742 7.577316 7.136776 38 H 7.271070 7.890295 8.394316 8.754689 8.444490 39 H 9.246309 9.672978 9.930950 10.292236 10.156020 40 H 8.159504 8.315139 7.938124 7.993697 8.096900 41 H 5.799104 6.123672 5.879471 5.861376 5.785019 42 H 4.303934 5.246191 5.267678 4.263362 2.959868 43 H 4.681604 5.881407 6.294674 5.548313 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367337 0.000000 25 C 4.863530 3.588525 2.540011 1.475884 0.000000 26 C 6.093393 4.721546 3.030113 2.508630 1.400381 27 C 7.278537 5.973939 4.411368 3.779825 2.421906 28 C 7.449890 6.309357 5.210814 4.270903 2.795154 29 C 6.489525 5.520480 4.950538 3.764978 2.421746 30 C 5.130023 4.135596 3.768221 2.485830 1.399849 31 C 8.828074 7.727499 6.622264 5.706385 4.230650 32 H 6.306799 7.326949 9.050529 9.462733 10.891035 33 H 5.012071 6.463530 8.798372 8.610862 9.787101 34 H 2.964110 3.082723 4.318834 4.694221 6.024087 35 H 4.879186 5.269235 6.686452 6.235554 6.900065 36 H 1.085153 2.128073 4.478494 3.909082 4.945381 37 H 4.932031 3.482942 1.080072 2.210753 2.943491 38 H 6.288631 4.841092 2.739098 2.738034 2.162194 39 H 8.220130 6.866028 5.073355 4.653928 3.404737 40 H 6.950224 6.156217 5.889919 4.632596 3.404626 41 H 4.479547 3.740987 4.033404 2.677373 2.146821 42 H 2.758500 4.154250 6.488568 6.216931 7.366933 43 H 3.075841 4.110072 6.089241 6.142229 7.427015 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454822 3.721374 32 H 11.920408 13.238156 13.615089 12.733352 11.359457 33 H 11.057741 12.182158 12.177371 11.042215 9.794347 34 H 6.994751 8.256931 8.663538 7.911244 6.583996 35 H 8.078768 8.898786 8.693057 7.617434 6.647315 36 H 6.249345 7.317699 7.317631 6.245739 4.958579 37 H 2.924280 4.254502 5.284135 5.303608 4.303883 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406544 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871012 3.393065 2.145382 1.083350 42 H 8.609836 9.729644 9.773465 8.703657 7.437268 43 H 8.496281 9.720381 9.999847 9.115144 7.800453 31 32 33 34 35 31 C 0.000000 32 H 15.024422 0.000000 33 H 13.466176 4.165298 0.000000 34 H 10.051892 5.513881 6.078186 0.000000 35 H 9.798350 7.985847 7.036776 4.190486 0.000000 36 H 8.635311 6.878204 4.878372 3.973539 5.126623 37 H 6.624220 9.745084 9.776398 5.020600 7.487386 38 H 4.583604 11.783132 11.263369 6.933093 8.520492 39 H 2.674757 14.053470 13.154436 9.060923 9.851854 40 H 2.675944 13.200012 11.229135 8.494885 7.711907 41 H 4.597454 10.727456 8.922363 6.146725 5.894329 42 H 11.080981 5.194392 2.573179 4.780665 6.249044 43 H 11.362385 4.810603 3.530626 4.759373 7.313350 36 37 38 39 40 36 H 0.000000 37 H 5.551039 0.000000 38 H 6.588337 2.281600 0.000000 39 H 8.308004 4.709000 2.455022 0.000000 40 H 6.575970 6.321249 4.955649 4.301348 0.000000 41 H 4.178297 4.774430 4.294951 4.954973 2.477011 42 H 2.494201 7.495641 8.824397 10.685722 8.980956 43 H 3.216650 6.968725 8.502599 10.572985 9.570472 41 42 43 41 H 0.000000 42 H 6.641668 0.000000 43 H 7.199714 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248759 0.0642521 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8924175607 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8583004428 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000034 0.000026 -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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1405. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1224 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1405. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2254 2163. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001447 -0.000000370 0.000000092 2 9 -0.000000081 -0.000002264 -0.000000066 3 9 -0.000001200 0.000001011 -0.000000100 4 8 0.000001380 0.000000537 0.000000070 5 1 0.000001509 0.000000614 0.000000120 6 7 0.000000354 0.000001849 0.000000118 7 7 0.000001018 0.000001319 0.000000183 8 7 0.000000567 0.000001711 0.000000017 9 7 0.000000008 0.000000000 0.000000044 10 7 -0.000001440 -0.000001446 -0.000000290 11 6 0.000001029 0.000001360 0.000000196 12 6 -0.000000037 0.000001878 0.000000065 13 6 0.000000284 0.000001735 0.000000070 14 6 0.000000472 0.000000789 0.000000075 15 6 -0.000000032 0.000000065 0.000000154 16 6 -0.000000062 -0.000000795 -0.000000108 17 6 -0.000000589 -0.000001477 -0.000000186 18 6 -0.000001270 -0.000001095 -0.000000164 19 6 -0.000001860 -0.000000655 -0.000000102 20 6 -0.000001207 0.000000427 -0.000000076 21 6 0.000000052 0.000000659 0.000000026 22 6 0.000000467 0.000000117 0.000000109 23 6 0.000001356 -0.000000629 0.000000006 24 6 0.000000513 -0.000000438 0.000000007 25 6 0.000000074 -0.000000607 -0.000000040 26 6 0.000000573 -0.000000943 -0.000000084 27 6 0.000000071 -0.000001268 -0.000000097 28 6 -0.000000681 -0.000001156 -0.000000261 29 6 -0.000001074 -0.000000632 -0.000000178 30 6 -0.000000781 -0.000000653 -0.000000135 31 6 -0.000001264 -0.000001038 0.000000328 32 1 0.000001450 0.000001085 0.000000132 33 1 -0.000000642 0.000002289 0.000000076 34 1 0.000000789 -0.000001053 -0.000000002 35 1 -0.000001812 -0.000001862 -0.000000167 36 1 -0.000000481 0.000001041 0.000000029 37 1 0.000001820 -0.000000991 0.000000058 38 1 0.000001220 -0.000001032 0.000000001 39 1 0.000000481 -0.000001369 -0.000000033 40 1 -0.000001862 -0.000000614 -0.000000089 41 1 -0.000001124 -0.000000305 -0.000000058 42 1 -0.000000302 0.000002042 0.000000092 43 1 0.000000866 0.000002165 0.000000171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002289 RMS 0.000000912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000533 RMS 0.000000117 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 23 32 33 44 59 DE= 2.50D-11 DEPred=-1.15D-11 R=-2.17D+00 Trust test=-2.17D+00 RLast= 6.86D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00159 0.00264 0.00364 0.00617 0.01002 Eigenvalues --- 0.01190 0.01386 0.01530 0.01584 0.01796 Eigenvalues --- 0.01848 0.01902 0.01958 0.02025 0.02061 Eigenvalues --- 0.02096 0.02107 0.02150 0.02163 0.02184 Eigenvalues --- 0.02201 0.02213 0.02238 0.02272 0.02366 Eigenvalues --- 0.02404 0.02472 0.02528 0.02587 0.02644 Eigenvalues --- 0.03065 0.03554 0.04556 0.05148 0.05689 Eigenvalues --- 0.05771 0.05946 0.06509 0.06804 0.07105 Eigenvalues --- 0.07471 0.08194 0.09004 0.09887 0.12236 Eigenvalues --- 0.12639 0.13664 0.15649 0.15816 0.15903 Eigenvalues --- 0.15944 0.15999 0.16003 0.16014 0.16105 Eigenvalues --- 0.16504 0.17543 0.18899 0.19718 0.20549 Eigenvalues --- 0.21969 0.22230 0.22875 0.23264 0.23378 Eigenvalues --- 0.23766 0.23931 0.24223 0.24653 0.24943 Eigenvalues --- 0.25043 0.25140 0.25390 0.25984 0.27810 Eigenvalues --- 0.28979 0.29755 0.30252 0.30789 0.32278 Eigenvalues --- 0.33170 0.33369 0.34351 0.34840 0.34937 Eigenvalues --- 0.35030 0.35183 0.35297 0.35369 0.35416 Eigenvalues --- 0.35423 0.35449 0.35604 0.35770 0.35897 Eigenvalues --- 0.36053 0.36087 0.36821 0.39889 0.42069 Eigenvalues --- 0.42516 0.43592 0.44164 0.45824 0.46368 Eigenvalues --- 0.46649 0.47523 0.48073 0.49086 0.49935 Eigenvalues --- 0.50130 0.50866 0.51457 0.52270 0.53607 Eigenvalues --- 0.54337 0.56050 0.56481 0.57738 0.60337 Eigenvalues --- 0.64168 0.68127 1.28297 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-2.97717353D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59019668D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004542 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 -0.00000 -0.00000 3.29316 R2 3.24035 -0.00000 0.00000 -0.00000 -0.00000 3.24035 R3 2.53644 -0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 -0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 0.00000 0.00000 0.00000 0.00000 2.55982 R8 2.49879 -0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53377 R12 2.74550 0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 -0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 0.00000 0.00000 0.00000 0.00000 2.04127 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 0.00000 0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R21 2.96607 0.00000 0.00000 0.00000 0.00000 2.96607 R22 2.77781 0.00000 0.00000 0.00000 0.00000 2.77782 R23 2.79750 0.00000 0.00000 0.00000 0.00000 2.79750 R24 2.77886 0.00000 0.00000 0.00000 0.00000 2.77886 R25 2.99257 -0.00000 0.00000 -0.00000 -0.00000 2.99256 R26 2.54414 -0.00000 0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R28 2.73954 -0.00000 0.00000 0.00000 0.00000 2.73954 R29 2.55019 -0.00000 0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 -0.00000 0.00000 0.00000 0.00000 2.05678 R31 2.52315 0.00000 0.00000 -0.00000 -0.00000 2.52315 R32 2.79137 0.00000 0.00000 0.00000 0.00000 2.79137 R33 2.05064 0.00000 0.00000 0.00000 0.00000 2.05064 R34 2.58389 -0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04104 -0.00000 0.00000 0.00000 0.00000 2.04104 R36 2.78902 -0.00000 0.00000 0.00000 0.00000 2.78902 R37 2.64634 -0.00000 0.00000 0.00000 0.00000 2.64634 R38 2.64533 -0.00000 0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 R41 2.64485 0.00000 0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R43 2.64369 0.00000 0.00000 -0.00000 -0.00000 2.64369 R44 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R47 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.55370 -0.00000 0.00000 -0.00000 -0.00000 1.55370 A2 1.86579 0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79392 -0.00000 0.00000 -0.00000 -0.00000 1.79392 A4 1.79324 -0.00000 0.00000 -0.00000 -0.00000 1.79324 A5 1.90961 0.00000 0.00000 0.00000 0.00000 1.90961 A6 2.09550 -0.00000 0.00000 0.00000 0.00000 2.09550 A7 2.27783 -0.00000 0.00000 -0.00000 -0.00000 2.27783 A8 1.94999 0.00000 0.00000 0.00000 0.00000 1.94999 A9 2.00108 0.00000 0.00000 0.00000 0.00000 2.00108 A10 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A11 2.12379 -0.00000 0.00000 0.00000 0.00000 2.12379 A12 1.92690 0.00000 0.00000 0.00000 0.00000 1.92690 A13 2.21214 -0.00000 0.00000 -0.00000 -0.00000 2.21213 A14 2.14415 -0.00000 0.00000 0.00000 0.00000 2.14415 A15 1.92601 0.00000 0.00000 -0.00000 -0.00000 1.92600 A16 1.88853 -0.00000 0.00000 -0.00000 -0.00000 1.88853 A17 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A18 1.96016 0.00000 0.00000 -0.00000 -0.00000 1.96016 A19 1.87680 -0.00000 0.00000 0.00000 0.00000 1.87680 A20 1.90688 0.00000 0.00000 0.00000 0.00000 1.90688 A21 1.97487 -0.00000 0.00000 -0.00000 -0.00000 1.97487 A22 2.00860 -0.00000 0.00000 0.00000 0.00000 2.00860 A23 2.00633 -0.00000 0.00000 0.00000 0.00000 2.00633 A24 2.11608 0.00000 0.00000 -0.00000 -0.00000 2.11608 A25 2.10962 0.00000 0.00000 0.00000 0.00000 2.10962 A26 2.02926 -0.00000 0.00000 -0.00000 -0.00000 2.02925 A27 2.16578 0.00000 0.00000 -0.00000 -0.00000 2.16577 A28 1.94794 -0.00000 0.00000 -0.00000 -0.00000 1.94794 A29 2.07592 -0.00000 0.00000 0.00000 0.00000 2.07592 A30 2.09364 0.00000 0.00000 0.00000 0.00000 2.09365 A31 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A32 2.08174 -0.00000 0.00000 0.00000 0.00000 2.08174 A33 2.10196 -0.00000 0.00000 -0.00000 -0.00000 2.10196 A34 2.10946 -0.00000 0.00000 -0.00000 -0.00000 2.10946 A35 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A36 2.08154 -0.00000 0.00000 0.00000 0.00000 2.08154 A37 2.03166 -0.00000 0.00000 -0.00000 -0.00000 2.03166 A38 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A39 2.17064 0.00000 0.00000 -0.00000 -0.00000 2.17064 A40 2.13431 0.00000 0.00000 0.00000 0.00000 2.13431 A41 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 A42 2.11820 0.00000 0.00000 0.00000 0.00000 2.11820 A43 2.09610 -0.00000 0.00000 -0.00000 -0.00000 2.09610 A44 2.19267 0.00000 0.00000 0.00000 0.00000 2.19267 A45 2.02851 0.00000 0.00000 -0.00000 -0.00000 2.02851 A46 2.13351 -0.00000 0.00000 0.00000 0.00000 2.13351 A47 1.92954 0.00000 0.00000 -0.00000 -0.00000 1.92954 A48 1.94413 0.00000 0.00000 -0.00000 -0.00000 1.94413 A49 1.99225 0.00000 0.00000 0.00000 0.00000 1.99225 A50 2.19586 0.00000 0.00000 0.00000 0.00000 2.19586 A51 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A52 1.93209 0.00000 0.00000 0.00000 0.00000 1.93209 A53 2.10284 -0.00000 0.00000 -0.00000 -0.00000 2.10283 A54 2.24820 -0.00000 0.00000 0.00000 0.00000 2.24820 A55 1.99670 -0.00000 0.00000 -0.00000 -0.00000 1.99670 A56 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A57 2.20879 0.00000 0.00000 0.00000 0.00000 2.20879 A58 2.11891 0.00000 0.00000 0.00000 0.00000 2.11891 A59 2.08757 -0.00000 0.00000 -0.00000 -0.00000 2.08757 A60 2.07671 0.00000 0.00000 -0.00000 -0.00000 2.07671 A61 2.10775 0.00000 0.00000 0.00000 0.00000 2.10775 A62 2.10186 -0.00000 0.00000 0.00000 0.00000 2.10186 A63 2.07351 -0.00000 0.00000 -0.00000 -0.00000 2.07350 A64 2.08904 -0.00000 0.00000 0.00000 0.00000 2.08904 A65 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A66 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A67 2.09603 -0.00000 0.00000 -0.00000 -0.00000 2.09603 A68 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A69 2.09443 -0.00000 0.00000 0.00000 0.00000 2.09443 A70 2.08932 -0.00000 0.00000 0.00000 0.00000 2.08932 A71 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A72 2.09970 0.00000 0.00000 -0.00000 -0.00000 2.09970 A73 2.10749 0.00000 0.00000 0.00000 0.00000 2.10749 A74 2.07889 -0.00000 0.00000 -0.00000 -0.00000 2.07889 A75 2.09681 -0.00000 0.00000 -0.00000 -0.00000 2.09681 A76 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 A77 3.14162 -0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D2 3.13443 0.00000 0.00000 0.00001 0.00001 3.13444 D3 -0.00873 -0.00000 0.00000 0.00000 0.00000 -0.00873 D4 3.12197 -0.00000 0.00000 0.00000 0.00000 3.12197 D5 -0.84939 -0.00000 0.00000 -0.00002 -0.00002 -0.84942 D6 1.68806 0.00000 0.00000 -0.00002 -0.00002 1.68803 D7 2.91111 -0.00000 0.00000 -0.00003 -0.00003 2.91109 D8 -0.00816 -0.00000 0.00000 0.00000 0.00000 -0.00815 D9 3.13412 -0.00000 0.00000 -0.00000 -0.00000 3.13412 D10 0.00732 0.00000 0.00000 -0.00000 -0.00000 0.00732 D11 -3.13052 -0.00000 0.00000 0.00000 0.00000 -3.13051 D12 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 D13 3.11970 -0.00000 0.00000 -0.00000 -0.00000 3.11970 D14 0.00553 0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13673 0.00000 0.00000 0.00000 0.00000 -3.13673 D16 -0.00450 -0.00000 0.00000 0.00000 0.00000 -0.00450 D17 3.13350 0.00000 0.00000 -0.00000 -0.00000 3.13350 D18 -3.12184 0.00000 0.00000 0.00000 0.00000 -3.12184 D19 0.01617 0.00000 0.00000 -0.00000 -0.00000 0.01617 D20 -0.84256 0.00000 0.00000 0.00002 0.00002 -0.84254 D21 -2.99357 0.00000 0.00000 0.00003 0.00003 -2.99355 D22 1.21626 0.00000 0.00000 0.00003 0.00003 1.21629 D23 2.27260 0.00000 0.00000 0.00002 0.00002 2.27262 D24 0.12158 0.00000 0.00000 0.00003 0.00003 0.12161 D25 -1.95176 0.00000 0.00000 0.00003 0.00003 -1.95174 D26 -0.00443 -0.00000 0.00000 -0.00000 -0.00000 -0.00443 D27 -3.13207 -0.00000 0.00000 -0.00001 -0.00001 -3.13207 D28 -0.00259 0.00000 0.00000 0.00000 0.00000 -0.00259 D29 -3.13471 0.00000 0.00000 -0.00000 -0.00000 -3.13471 D30 1.17088 0.00000 0.00000 0.00001 0.00001 1.17088 D31 -1.32503 0.00000 0.00000 0.00001 0.00001 -1.32502 D32 -2.63034 0.00000 0.00000 0.00001 0.00001 -2.63033 D33 -3.00356 0.00000 0.00000 0.00000 0.00000 -3.00355 D34 0.78372 0.00000 0.00000 0.00000 0.00000 0.78373 D35 -0.52159 -0.00000 0.00000 0.00001 0.00001 -0.52158 D36 -0.90515 0.00000 0.00000 0.00001 0.00001 -0.90515 D37 2.88213 0.00000 0.00000 0.00001 0.00001 2.88213 D38 1.57682 -0.00000 0.00000 0.00001 0.00001 1.57682 D39 -0.03496 0.00000 0.00000 -0.00001 -0.00001 -0.03496 D40 -2.58470 0.00000 0.00000 0.00001 0.00001 -2.58469 D41 2.44943 0.00000 0.00000 -0.00001 -0.00001 2.44942 D42 -0.10031 0.00000 0.00000 0.00001 0.00001 -0.10030 D43 0.07800 -0.00000 0.00000 0.00000 0.00000 0.07800 D44 2.67106 -0.00000 0.00000 -0.00000 -0.00000 2.67106 D45 -2.39295 -0.00000 0.00000 0.00000 0.00000 -2.39295 D46 0.20010 -0.00000 0.00000 -0.00000 -0.00000 0.20010 D47 -2.89969 -0.00000 0.00000 0.00002 0.00002 -2.89967 D48 0.25883 -0.00000 0.00000 0.00002 0.00002 0.25885 D49 -0.27818 -0.00000 0.00000 0.00001 0.00001 -0.27817 D50 2.88034 -0.00000 0.00000 0.00000 0.00000 2.88034 D51 2.27672 -0.00000 0.00000 0.00002 0.00002 2.27674 D52 -0.84794 0.00000 0.00000 0.00002 0.00002 -0.84792 D53 0.06502 -0.00000 0.00000 -0.00002 -0.00002 0.06500 D54 3.09161 -0.00000 0.00000 -0.00002 -0.00002 3.09158 D55 -2.50838 0.00000 0.00000 -0.00000 -0.00000 -2.50839 D56 0.51820 -0.00000 0.00000 -0.00001 -0.00001 0.51819 D57 1.22660 0.00000 0.00000 -0.00002 -0.00002 1.22658 D58 -2.03000 0.00000 0.00000 -0.00002 -0.00002 -2.03002 D59 -0.22249 -0.00000 0.00000 -0.00001 -0.00001 -0.22249 D60 -2.56454 -0.00000 0.00000 -0.00001 -0.00001 -2.56454 D61 2.28300 -0.00000 0.00000 0.00001 0.00001 2.28301 D62 -0.05905 -0.00000 0.00000 0.00001 0.00001 -0.05904 D63 3.13257 0.00000 0.00000 -0.00000 -0.00000 3.13257 D64 -0.20337 -0.00000 0.00000 -0.00000 -0.00000 -0.20337 D65 -0.02615 0.00000 0.00000 0.00000 0.00000 -0.02615 D66 2.92110 -0.00000 0.00000 0.00000 0.00000 2.92110 D67 -2.83580 -0.00000 0.00000 -0.00000 -0.00000 -2.83580 D68 0.48865 -0.00000 0.00000 0.00000 0.00000 0.48865 D69 0.49639 0.00000 0.00000 -0.00000 -0.00000 0.49639 D70 -2.46235 0.00000 0.00000 0.00001 0.00001 -2.46234 D71 -0.26150 -0.00000 0.00000 0.00000 0.00000 -0.26150 D72 2.68491 -0.00000 0.00000 -0.00000 -0.00000 2.68490 D73 2.76702 -0.00000 0.00000 0.00000 0.00000 2.76703 D74 -0.25585 -0.00000 0.00000 0.00000 0.00000 -0.25584 D75 -0.07125 -0.00000 0.00000 -0.00001 -0.00001 -0.07126 D76 3.05465 0.00000 0.00000 -0.00000 -0.00000 3.05464 D77 1.26042 -0.00000 0.00000 -0.00001 -0.00001 1.26041 D78 -1.89687 -0.00000 0.00000 -0.00000 -0.00000 -1.89687 D79 -2.68650 -0.00000 0.00000 -0.00001 -0.00001 -2.68651 D80 0.43939 -0.00000 0.00000 -0.00000 -0.00000 0.43939 D81 0.00837 0.00000 0.00000 -0.00000 -0.00000 0.00837 D82 3.13965 -0.00000 0.00000 0.00000 0.00000 3.13965 D83 -3.12118 0.00000 0.00000 -0.00000 -0.00000 -3.12118 D84 0.01011 -0.00000 0.00000 -0.00000 -0.00000 0.01010 D85 -2.95280 -0.00000 0.00000 -0.00006 -0.00006 -2.95287 D86 0.18931 -0.00000 0.00000 -0.00006 -0.00006 0.18925 D87 0.19953 -0.00000 0.00000 -0.00007 -0.00007 0.19946 D88 -2.94154 -0.00000 0.00000 -0.00007 -0.00007 -2.94161 D89 -3.13219 0.00000 0.00000 -0.00000 -0.00000 -3.13220 D90 0.02199 -0.00000 0.00000 -0.00001 -0.00001 0.02199 D91 0.00888 0.00000 0.00000 -0.00000 -0.00000 0.00888 D92 -3.12012 -0.00000 0.00000 -0.00001 -0.00001 -3.12012 D93 3.13415 -0.00000 0.00000 0.00000 0.00000 3.13415 D94 -0.00644 -0.00000 0.00000 0.00000 0.00000 -0.00644 D95 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D96 3.13567 -0.00000 0.00000 0.00000 0.00000 3.13567 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D99 3.12443 0.00000 0.00000 0.00000 0.00000 3.12443 D100 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D104 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D105 0.00330 0.00000 0.00000 -0.00000 -0.00000 0.00330 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D110 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 -0.00000 0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 0.00000 -0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-7.523353D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695312 5.257308 7.294703 2 9 0 -1.100808 8.022634 3.890996 3 9 0 3.912787 9.708379 3.997489 4 8 0 3.114911 5.640128 4.848035 5 1 0 3.295256 5.419612 3.912548 6 7 0 5.250488 7.453962 0.932551 7 7 0 4.383805 6.031092 2.448315 8 7 0 4.972023 7.081513 3.069415 9 7 0 2.056592 7.510308 8.469268 10 7 0 -0.504605 9.396287 15.391883 11 6 0 4.574667 6.304242 1.169914 12 6 0 5.477673 7.916558 2.150283 13 6 0 4.954540 7.172634 4.519308 14 6 0 3.552136 6.930093 5.046572 15 6 0 2.440553 8.033164 4.940796 16 6 0 1.079876 7.561362 4.598060 17 6 0 0.133643 8.438795 4.214282 18 6 0 0.374064 9.858597 4.381617 19 6 0 1.662495 10.257958 4.341397 20 6 0 2.679073 9.399442 4.452137 21 6 0 3.098856 7.552771 6.298603 22 6 0 2.318459 6.883472 7.359228 23 6 0 1.041599 5.476934 8.864632 24 6 0 1.332578 6.725909 9.338977 25 6 0 0.939178 7.282747 10.647947 26 6 0 0.403034 6.470696 11.655017 27 6 0 0.027873 7.009356 12.875146 28 6 0 0.191218 8.379810 13.107602 29 6 0 0.732462 9.200514 12.112289 30 6 0 1.102112 8.651013 10.894679 31 6 0 -0.193607 8.942255 14.371017 32 1 0 4.213518 5.650049 0.389901 33 1 0 5.989159 8.831490 2.408621 34 1 0 0.850608 6.506682 4.674713 35 1 0 -0.454835 10.488566 4.698917 36 1 0 3.738297 8.328398 6.707350 37 1 0 0.478318 4.686872 9.339052 38 1 0 0.285139 5.404507 11.496200 39 1 0 -0.385065 6.373643 13.649971 40 1 0 0.859574 10.261546 12.294732 41 1 0 1.521846 9.280133 10.119000 42 1 0 5.338642 8.148604 4.802723 43 1 0 5.601559 6.395960 4.935114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201013 0.000000 3 F 5.966644 5.290483 0.000000 4 O 2.854470 4.936045 4.232103 0.000000 5 H 3.745015 5.108969 4.333830 0.977900 0.000000 6 N 7.611935 7.029562 4.033074 4.814738 4.103888 7 N 5.595911 6.010703 4.017989 2.742554 1.924273 8 N 5.649568 6.199998 2.980558 2.947872 2.506858 9 N 2.566346 5.585000 5.317309 4.210812 5.164203 10 N 9.356020 11.597965 12.224687 11.763603 12.729023 11 C 6.848343 6.524429 4.474529 4.012545 3.153016 12 C 6.916858 6.805714 3.011920 4.247664 3.755431 13 C 4.689761 6.146911 2.790617 2.416790 2.488869 14 C 3.361562 4.917203 2.991574 1.376442 1.906188 15 C 3.715055 3.693701 2.421496 2.487968 2.935723 16 C 3.599905 2.338395 3.604962 2.809804 3.156728 17 C 4.695707 1.342226 3.992590 4.137891 4.382044 18 C 5.603893 2.405559 3.562679 5.052254 5.334602 19 C 5.807719 3.582649 2.341821 4.867294 5.124395 20 C 5.119105 4.061771 1.350628 3.805145 4.063236 21 C 2.869024 4.863591 3.256417 2.400543 3.206587 22 C 1.742666 5.001771 4.671538 2.913131 3.869965 23 C 1.714717 5.983942 7.059599 4.523086 5.441084 24 C 2.543112 6.106010 6.639585 4.952190 5.916473 25 C 3.989785 7.096856 7.678192 6.408665 7.374821 26 C 4.706871 8.059162 9.024339 7.374220 8.331600 27 C 6.082053 9.111290 10.059328 8.708565 9.671155 28 C 6.767725 9.313578 9.930223 9.180103 10.146272 29 C 6.299609 8.505171 8.730542 8.433373 9.386100 30 C 4.982865 7.368805 7.522575 7.048311 8.000124 31 C 8.198845 10.559335 11.183000 10.608370 11.574142 32 H 7.360156 6.791824 5.438306 4.591513 3.647650 33 H 7.421974 7.288300 2.757673 4.939316 4.599981 34 H 3.023046 2.592363 4.481789 2.430643 2.781892 35 H 6.223126 2.674105 4.491861 6.022680 6.354200 36 H 3.735019 5.607341 3.046003 3.327530 4.058108 37 H 2.446596 6.580445 8.095888 5.294294 6.157840 38 H 4.434279 8.161775 9.376236 7.229193 8.159217 39 H 6.779646 9.923158 11.079819 9.500629 10.453342 40 H 7.123282 8.915077 8.858462 9.049715 9.981878 41 H 4.918319 6.873693 6.585809 6.600800 7.521214 42 H 5.276685 6.504892 2.261495 3.352534 3.523526 43 H 4.703504 6.975526 3.834476 2.600439 2.705167 6 7 8 9 10 6 N 0.000000 7 N 2.252385 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185734 6.622377 6.151586 0.000000 10 N 15.683304 14.239279 13.681917 7.618350 0.000000 11 C 1.354596 1.321116 2.090490 7.815105 15.415063 12 C 1.322301 2.200080 1.340816 7.197111 14.605384 13 C 3.609925 2.432667 1.452858 4.910632 12.367692 14 C 4.481519 2.872424 2.438884 3.779967 11.382650 15 C 4.929223 3.741255 3.288776 3.587605 10.943367 16 C 5.553512 4.228366 4.209017 3.992848 11.062738 17 C 6.158065 5.194185 5.153917 4.760748 11.236678 18 C 6.438776 5.870731 5.529494 5.005421 11.054942 19 C 5.688262 5.371749 4.760328 4.974355 11.293894 20 C 4.773317 4.274014 3.541515 4.482594 11.393589 21 C 5.782197 4.334896 3.762777 2.408298 9.953453 22 C 7.086920 5.395302 5.048081 1.301416 8.877357 23 C 9.194635 7.255796 7.183833 2.306759 7.768982 24 C 9.303122 7.567958 7.258059 1.376907 6.866137 25 C 10.630411 8.981430 8.587111 2.459074 5.390407 26 C 11.808299 10.040078 9.744810 3.736850 4.831880 27 C 13.042200 11.342397 10.981903 4.876312 3.509264 28 C 13.216856 11.692505 11.194055 5.074426 2.595253 29 C 12.183987 10.806014 10.209681 4.228678 3.510613 30 C 10.857530 9.432633 8.869853 2.845147 4.833407 31 C 14.575512 13.098794 12.564724 6.476458 1.159755 32 H 2.150321 2.100299 3.131169 8.566741 16.166461 33 H 2.149884 3.228152 2.129233 7.344525 14.527666 34 H 5.853210 4.203156 4.460210 4.106131 11.182315 35 H 7.479642 6.953181 6.611662 5.421515 10.748724 36 H 6.033213 4.881974 4.038733 2.569389 9.724389 37 H 10.054832 8.033805 8.076883 3.349517 7.731849 38 H 11.850977 9.952684 9.787233 4.090815 5.633325 39 H 13.952037 12.179350 11.880557 5.838954 3.490691 40 H 12.500473 11.281351 10.589208 4.861722 3.493137 41 H 10.081097 8.808319 8.150723 2.477872 5.650070 42 H 3.933005 3.307387 2.068199 4.962139 12.158559 43 H 4.154893 2.792888 2.084977 5.128236 12.475224 11 12 13 14 15 11 C 0.000000 12 C 2.091914 0.000000 13 C 3.480926 2.537592 0.000000 14 C 4.057800 3.615148 1.517752 0.000000 15 C 4.665101 4.126095 2.690408 1.569577 0.000000 16 C 5.054315 5.045631 3.894911 2.590702 1.480375 17 C 5.791994 5.752520 4.993721 3.828183 2.452386 18 C 6.371306 5.898915 5.311696 4.372464 2.813408 19 C 5.845590 4.983846 4.515356 3.891363 2.431947 20 C 4.893519 3.915308 3.184483 2.685754 1.470508 21 C 5.480903 4.795798 2.598838 1.469957 1.583597 22 C 6.613138 6.179079 3.885574 2.621548 2.680580 23 C 8.507391 8.409103 6.088379 4.795003 4.887523 24 C 8.799008 8.383125 6.045443 4.836618 4.720224 25 C 10.198401 9.654530 7.327720 6.190906 5.948851 26 C 11.285727 10.871176 8.492778 7.334810 7.188432 27 C 12.577082 12.064246 9.701482 8.585644 8.356023 28 C 12.885302 12.174730 9.894711 8.853115 8.477994 29 C 11.953514 11.108876 8.921412 7.939126 7.463952 30 C 10.589477 9.805581 7.594219 6.569973 6.133668 31 C 14.281620 13.511544 11.255716 10.248154 9.833326 32 H 1.080193 3.135936 4.463113 4.874477 5.434454 33 H 3.149946 1.079563 2.877019 4.063641 4.431912 34 H 5.117931 5.456210 4.160517 2.759676 2.220107 35 H 7.433594 6.950210 6.347362 5.370234 3.804048 36 H 5.954823 4.895089 2.757275 2.179012 2.211790 37 H 9.280667 9.332890 7.031750 5.736356 5.864528 38 H 11.217922 10.982668 8.579429 7.389072 7.384373 39 H 13.429654 12.999812 10.607487 9.477851 9.305259 40 H 12.378358 11.390156 9.314899 8.419281 7.845097 41 H 9.912708 9.000464 6.897934 5.947629 5.404882 42 H 4.145193 2.666198 1.086451 2.176197 2.903671 43 H 3.903800 3.175351 1.093047 2.120814 3.559835 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770731 2.379685 1.349504 0.000000 20 C 2.440751 2.731050 2.351354 1.335195 0.000000 21 C 2.639735 3.731209 4.051686 3.634808 2.644967 22 C 3.101238 4.133176 4.636616 4.574358 3.861518 23 C 4.748679 5.587734 6.304126 6.610852 6.126786 24 C 4.820595 5.534793 5.942045 6.128623 5.730797 25 C 6.057934 6.586151 6.798621 7.010538 6.774636 26 C 7.172749 7.701334 8.023781 8.331785 8.101814 27 C 8.361913 8.778671 8.965381 9.276329 9.148139 28 C 8.594875 8.893702 8.852291 9.085067 9.063451 29 C 7.698776 7.957218 7.766904 7.897462 7.906123 30 C 6.390246 6.753568 6.663954 6.770657 6.674826 31 C 9.951850 10.174470 10.047390 10.284428 10.336609 32 H 5.584033 6.248870 6.956082 6.584441 5.737092 33 H 5.523399 6.140171 6.039616 4.948784 3.931310 34 H 1.082030 2.111658 3.398284 3.852575 3.429415 35 H 3.306665 2.186947 1.088400 2.159650 3.326932 36 H 3.479174 4.384189 4.366761 3.691868 2.712024 37 H 5.576878 6.360739 7.164758 7.577323 7.136776 38 H 7.271037 7.890259 8.394290 8.754673 8.444480 39 H 9.246287 9.672960 9.930939 10.292228 10.156011 40 H 8.159552 8.315232 7.938228 7.993762 8.096919 41 H 5.799163 6.123778 5.879590 5.861452 5.785045 42 H 4.303932 5.246188 5.267679 4.263362 2.959866 43 H 4.681601 5.881401 6.294674 5.548311 4.218423 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423833 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863529 3.588525 2.540013 1.475885 0.000000 26 C 6.093399 4.721551 3.030112 2.508631 1.400381 27 C 7.278541 5.973942 4.411369 3.779827 2.421907 28 C 7.449887 6.309357 5.210819 4.270904 2.795155 29 C 6.489516 5.520475 4.950544 3.764979 2.421746 30 C 5.130013 4.135591 3.768226 2.485829 1.399848 31 C 8.828072 7.727499 6.622270 5.706387 4.230652 32 H 6.306788 7.326944 9.050531 9.462730 10.891029 33 H 5.012080 6.463538 8.798380 8.610869 9.787105 34 H 2.964108 3.082723 4.318829 4.694221 6.024089 35 H 4.879202 5.269262 6.686476 6.235590 6.900109 36 H 1.085153 2.128073 4.478493 3.909082 4.945378 37 H 4.932030 3.482940 1.080072 2.210754 2.943496 38 H 6.288645 4.841102 2.739092 2.738036 2.162194 39 H 8.220137 6.866033 5.073354 4.653930 3.404737 40 H 6.950209 6.156210 5.889926 4.632596 3.404626 41 H 4.479528 3.740978 4.033411 2.677372 2.146821 42 H 2.758499 4.154249 6.488568 6.216929 7.366929 43 H 3.075847 4.110078 6.089249 6.142237 7.427021 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787387 2.424782 1.398981 0.000000 30 C 2.412594 2.787701 2.408383 1.386061 0.000000 31 C 3.720382 2.454136 1.435497 2.454823 3.721376 32 H 11.920407 13.238153 13.615080 12.733339 11.359445 33 H 11.057757 12.182170 12.177370 11.042201 9.794335 34 H 6.994731 8.256917 8.663546 7.911272 6.584025 35 H 8.078772 8.898799 8.693113 7.617534 6.647416 36 H 6.249356 7.317707 7.317626 6.245718 4.958556 37 H 2.924276 4.254503 5.284145 5.303621 4.303894 38 H 1.084380 2.131483 3.384947 3.871605 3.401334 39 H 2.147175 1.083975 2.156611 3.406543 3.871659 40 H 3.871461 3.406662 2.156012 1.084081 2.147741 41 H 3.391759 3.871011 3.393066 2.145382 1.083350 42 H 8.609851 9.729654 9.773456 8.703629 7.437239 43 H 8.496314 9.720408 9.999850 9.115122 7.800429 31 32 33 34 35 31 C 0.000000 32 H 15.024413 0.000000 33 H 13.466172 4.165297 0.000000 34 H 10.051901 5.513855 6.078208 0.000000 35 H 9.798410 7.985762 7.036791 4.190486 0.000000 36 H 8.635305 6.878193 4.878376 3.973539 5.126645 37 H 6.624231 9.745087 9.776406 5.020594 7.487408 38 H 4.583604 11.783138 11.263399 6.933054 8.520462 39 H 2.674758 14.053470 13.154456 9.060897 9.851843 40 H 2.675944 13.199994 11.229110 8.494926 7.712043 41 H 4.597455 10.727440 8.922338 6.146776 5.894478 42 H 11.080971 5.194389 2.573176 4.780663 6.249046 43 H 11.362387 4.810614 3.530610 4.759370 7.313352 36 37 38 39 40 36 H 0.000000 37 H 5.551039 0.000000 38 H 6.588363 2.281580 0.000000 39 H 8.308019 4.708997 2.455021 0.000000 40 H 6.575937 6.321265 4.955649 4.301347 0.000000 41 H 4.178255 4.774444 4.294951 4.954972 2.477012 42 H 2.494199 7.495640 8.824432 10.685743 8.980912 43 H 3.216656 6.968734 8.502655 10.573027 9.570431 41 42 43 41 H 0.000000 42 H 6.641618 0.000000 43 H 7.199665 1.777193 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248759 0.0642519 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8926004652 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8584833406 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000067 -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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1767 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 23. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 2154 1832. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001522 -0.000000054 0.000000210 2 9 0.000000108 -0.000002059 -0.000000112 3 9 -0.000000856 0.000001239 -0.000000247 4 8 0.000001120 0.000000694 -0.000000072 5 1 0.000001620 0.000000524 0.000000357 6 7 0.000000447 0.000001399 0.000000703 7 7 0.000001258 0.000001205 -0.000000353 8 7 0.000000756 0.000002102 0.000000863 9 7 0.000000156 0.000000102 -0.000000139 10 7 -0.000001543 -0.000001312 0.000000016 11 6 0.000000587 0.000000969 -0.000000537 12 6 -0.000000224 0.000002665 -0.000000328 13 6 0.000000809 0.000001833 0.000000060 14 6 0.000000390 0.000000755 0.000000423 15 6 -0.000000382 0.000000042 -0.000000686 16 6 0.000000469 -0.000000843 0.000000047 17 6 -0.000001140 -0.000001499 -0.000000125 18 6 -0.000001545 -0.000001478 0.000000098 19 6 -0.000001422 0.000000081 -0.000000210 20 6 -0.000001735 -0.000000421 0.000000309 21 6 0.000000316 0.000000539 0.000000022 22 6 0.000000519 0.000000332 -0.000000184 23 6 0.000001015 -0.000000974 0.000000160 24 6 0.000000470 -0.000000624 0.000000046 25 6 0.000000057 -0.000000950 -0.000000019 26 6 0.000000441 -0.000001147 0.000000222 27 6 0.000000154 -0.000001499 -0.000000098 28 6 -0.000000797 -0.000000774 0.000000126 29 6 -0.000001128 -0.000000628 -0.000000387 30 6 -0.000000802 0.000000053 0.000000159 31 6 -0.000000909 -0.000001527 -0.000000694 32 1 0.000001512 0.000001036 0.000000262 33 1 -0.000000650 0.000002208 0.000000177 34 1 0.000000833 -0.000000873 0.000000056 35 1 -0.000001893 -0.000001916 -0.000000300 36 1 -0.000000517 0.000000952 0.000000022 37 1 0.000001873 -0.000000928 0.000000129 38 1 0.000001303 -0.000000941 0.000000071 39 1 0.000000637 -0.000001417 -0.000000114 40 1 -0.000001925 -0.000000669 -0.000000216 41 1 -0.000001290 -0.000000304 0.000000017 42 1 -0.000000201 0.000001829 0.000000111 43 1 0.000000587 0.000002277 0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002665 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 0.000000630 RMS 0.000000144 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 31 32 33 41 44 60 DE= -3.82D-11 DEPred=-7.52D-11 R= 5.08D-01 Trust test= 5.08D-01 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00200 0.00262 0.00339 0.00617 0.00960 Eigenvalues --- 0.01170 0.01403 0.01476 0.01573 0.01797 Eigenvalues --- 0.01816 0.01894 0.01915 0.02017 0.02063 Eigenvalues --- 0.02090 0.02116 0.02151 0.02162 0.02197 Eigenvalues --- 0.02203 0.02213 0.02245 0.02263 0.02379 Eigenvalues --- 0.02416 0.02518 0.02528 0.02592 0.02708 Eigenvalues --- 0.02858 0.03527 0.04863 0.05171 0.05607 Eigenvalues --- 0.05748 0.05842 0.06510 0.06781 0.07132 Eigenvalues --- 0.07297 0.08200 0.09224 0.09983 0.12022 Eigenvalues --- 0.12995 0.13910 0.15508 0.15813 0.15845 Eigenvalues --- 0.15949 0.15984 0.16002 0.16008 0.16115 Eigenvalues --- 0.16422 0.17313 0.18703 0.19176 0.20336 Eigenvalues --- 0.21954 0.22370 0.22851 0.23142 0.23568 Eigenvalues --- 0.23889 0.24208 0.24336 0.24650 0.24937 Eigenvalues --- 0.25025 0.25074 0.25732 0.26007 0.27712 Eigenvalues --- 0.28614 0.29709 0.30201 0.30861 0.31878 Eigenvalues --- 0.33147 0.33296 0.34352 0.34870 0.34914 Eigenvalues --- 0.35008 0.35212 0.35300 0.35374 0.35397 Eigenvalues --- 0.35416 0.35453 0.35605 0.35764 0.35930 Eigenvalues --- 0.36061 0.36079 0.36758 0.39934 0.42054 Eigenvalues --- 0.42515 0.43141 0.43544 0.45818 0.46497 Eigenvalues --- 0.46629 0.47425 0.48023 0.49034 0.49730 Eigenvalues --- 0.50502 0.50819 0.51507 0.52069 0.53516 Eigenvalues --- 0.54510 0.56272 0.56560 0.57931 0.60353 Eigenvalues --- 0.64205 0.67643 1.28188 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-1.82468542D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74929 0.25071 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001750 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24035 -0.00000 0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 -0.00000 -0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 -0.00000 -0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 -0.00000 -0.00000 0.00000 -0.00000 2.60110 R7 2.55982 0.00000 -0.00000 0.00000 0.00000 2.55982 R8 2.49879 0.00000 -0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 -0.00000 -0.00000 -0.00000 -0.00000 2.49655 R11 2.53377 0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 0.00000 -0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R14 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R15 2.19162 0.00000 0.00000 0.00000 0.00000 2.19162 R16 2.04127 -0.00000 -0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 0.00000 0.00000 0.00000 0.00000 2.86814 R19 2.05309 -0.00000 -0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 0.00000 -0.00000 -0.00000 -0.00000 2.96607 R22 2.77782 -0.00000 -0.00000 0.00000 -0.00000 2.77782 R23 2.79750 -0.00000 -0.00000 0.00000 0.00000 2.79750 R24 2.77886 -0.00000 -0.00000 -0.00000 -0.00000 2.77886 R25 2.99256 0.00000 0.00000 0.00000 0.00000 2.99257 R26 2.54414 0.00000 0.00000 -0.00000 0.00000 2.54414 R27 2.04474 -0.00000 -0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 -0.00000 -0.00000 0.00000 0.00000 2.73954 R29 2.55019 0.00000 0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 -0.00000 -0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 0.00000 0.00000 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0.00000 3.14124 A77 3.14162 -0.00000 -0.00000 -0.00000 -0.00000 3.14162 D1 0.00773 -0.00000 -0.00000 0.00000 0.00000 0.00773 D2 3.13444 -0.00000 -0.00000 0.00000 0.00000 3.13444 D3 -0.00873 0.00000 -0.00000 -0.00000 -0.00000 -0.00873 D4 3.12197 0.00000 -0.00000 0.00000 -0.00000 3.12197 D5 -0.84942 0.00000 0.00001 0.00001 0.00001 -0.84940 D6 1.68803 0.00000 0.00001 0.00001 0.00001 1.68805 D7 2.91109 0.00000 0.00001 0.00001 0.00002 2.91110 D8 -0.00815 -0.00000 -0.00000 -0.00000 -0.00000 -0.00816 D9 3.13412 0.00000 0.00000 -0.00000 -0.00000 3.13411 D10 0.00732 0.00000 0.00000 0.00000 0.00000 0.00732 D11 -3.13051 -0.00000 -0.00000 -0.00000 -0.00000 -3.13052 D12 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 D13 3.11970 0.00000 0.00000 -0.00000 0.00000 3.11970 D14 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.13673 -0.00000 -0.00000 -0.00000 -0.00000 -3.13673 D16 -0.00450 -0.00000 -0.00000 -0.00000 -0.00000 -0.00450 D17 3.13350 0.00000 0.00000 0.00000 0.00000 3.13351 D18 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-0.00186 -0.00000 -0.00000 0.00000 -0.00000 -0.00186 D109 0.00091 0.00000 0.00000 -0.00000 0.00000 0.00091 D110 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.679492D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695284 5.257324 7.294688 2 9 0 -1.100820 8.022644 3.891008 3 9 0 3.912772 9.708384 3.997464 4 8 0 3.114910 5.640132 4.848034 5 1 0 3.295272 5.419607 3.912552 6 7 0 5.250505 7.453941 0.932553 7 7 0 4.383834 6.031074 2.448324 8 7 0 4.972034 7.081510 3.069420 9 7 0 2.056588 7.510314 8.469263 10 7 0 -0.504585 9.396273 15.391893 11 6 0 4.574698 6.304215 1.169922 12 6 0 5.477676 7.916554 2.150281 13 6 0 4.954539 7.172641 4.519311 14 6 0 3.552132 6.930098 5.046568 15 6 0 2.440549 8.033165 4.940782 16 6 0 1.079870 7.561364 4.598048 17 6 0 0.133633 8.438801 4.214290 18 6 0 0.374055 9.858601 4.381640 19 6 0 1.662485 10.257963 4.341410 20 6 0 2.679065 9.399445 4.452129 21 6 0 3.098846 7.552778 6.298596 22 6 0 2.318447 6.883482 7.359220 23 6 0 1.041575 5.476946 8.864619 24 6 0 1.332569 6.725916 9.338970 25 6 0 0.939177 7.282750 10.647944 26 6 0 0.403040 6.470694 11.655015 27 6 0 0.027884 7.009350 12.875147 28 6 0 0.191228 8.379804 13.107605 29 6 0 0.732465 9.200512 12.112291 30 6 0 1.102109 8.651016 10.894679 31 6 0 -0.193591 8.942245 14.371024 32 1 0 4.213563 5.650008 0.389914 33 1 0 5.989150 8.831493 2.408614 34 1 0 0.850606 6.506682 4.674691 35 1 0 -0.454843 10.488566 4.698954 36 1 0 3.738284 8.328408 6.707344 37 1 0 0.478288 4.686889 9.339037 38 1 0 0.285146 5.404506 11.496195 39 1 0 -0.385048 6.373634 13.649972 40 1 0 0.859576 10.261544 12.294737 41 1 0 1.521838 9.280139 10.118999 42 1 0 5.338637 8.148613 4.802723 43 1 0 5.601557 6.395971 4.935128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200984 0.000000 3 F 5.966647 5.290478 0.000000 4 O 2.854469 4.936055 4.232107 0.000000 5 H 3.745015 5.109001 4.333835 0.977900 0.000000 6 N 7.611930 7.029595 4.033078 4.814734 4.103882 7 N 5.595912 6.010749 4.018002 2.742555 1.924272 8 N 5.649569 6.200023 2.980565 2.947872 2.506856 9 N 2.566346 5.584991 5.317323 4.210811 5.164204 10 N 9.356017 11.597962 12.224707 11.763600 12.729024 11 C 6.848340 6.524478 4.474540 4.012542 3.153012 12 C 6.916857 6.805732 3.011920 4.247662 3.755427 13 C 4.689766 6.146921 2.790626 2.416791 2.488867 14 C 3.361563 4.917208 2.991580 1.376442 1.906188 15 C 3.715049 3.693701 2.421497 2.487966 2.935727 16 C 3.599889 2.338396 3.604959 2.809807 3.156744 17 C 4.695679 1.342226 3.992587 4.137897 4.382070 18 C 5.603860 2.405559 3.562679 5.052256 5.334625 19 C 5.807695 3.582648 2.341822 4.867296 5.124413 20 C 5.119095 4.061768 1.350629 3.805146 4.063246 21 C 2.869024 4.863584 3.256427 2.400542 3.206588 22 C 1.742666 5.001757 4.671547 2.913130 3.869965 23 C 1.714717 5.983916 7.059606 4.523086 5.441085 24 C 2.543111 6.105995 6.639597 4.952189 5.916473 25 C 3.989784 7.096846 7.678207 6.408664 7.374822 26 C 4.706869 8.059153 9.024353 7.374216 8.331597 27 C 6.082051 9.111284 10.059344 8.708561 9.671153 28 C 6.767723 9.313572 9.930241 9.180100 10.146273 29 C 6.299608 8.505164 8.730562 8.433373 9.386104 30 C 4.982864 7.368796 7.522594 7.048312 8.000128 31 C 8.198842 10.559331 11.183020 10.608367 11.574142 32 H 7.360152 6.791886 5.438318 4.591511 3.647646 33 H 7.421974 7.288306 2.757667 4.939313 4.599977 34 H 3.023038 2.592366 4.481785 2.430644 2.781902 35 H 6.223084 2.674104 4.491863 6.022680 6.354221 36 H 3.735021 5.607331 3.046018 3.327530 4.058109 37 H 2.446597 6.580415 8.095894 5.294295 6.157841 38 H 4.434277 8.161766 9.376247 7.229186 8.159211 39 H 6.779644 9.923152 11.079835 9.500624 10.453338 40 H 7.123280 8.915071 8.858484 9.049717 9.981884 41 H 4.918319 6.873682 6.585830 6.600803 7.521221 42 H 5.276691 6.504898 2.261508 3.352536 3.523524 43 H 4.703510 6.975536 3.834486 2.600440 2.705162 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185736 6.622381 6.151585 0.000000 10 N 15.683310 14.239282 13.681916 7.618350 0.000000 11 C 1.354596 1.321116 2.090492 7.815109 15.415070 12 C 1.322300 2.200080 1.340816 7.197111 14.605385 13 C 3.609925 2.432666 1.452858 4.910628 12.367684 14 C 4.481517 2.872428 2.438885 3.779966 11.382650 15 C 4.929224 3.741265 3.288778 3.587614 10.943381 16 C 5.553520 4.228389 4.209026 3.992855 11.062752 17 C 6.158095 5.194226 5.153939 4.760740 11.236676 18 C 6.438817 5.870775 5.529518 5.005400 11.054927 19 C 5.688298 5.371788 4.760349 4.974340 11.293886 20 C 4.773332 4.274037 3.541527 4.482596 11.393598 21 C 5.782198 4.334901 3.762778 2.408299 9.953454 22 C 7.086920 5.395305 5.048081 1.301417 8.877357 23 C 9.194633 7.255797 7.183833 2.306760 7.768979 24 C 9.303122 7.567960 7.258058 1.376907 6.866135 25 C 10.630413 8.981432 8.587110 2.459074 5.390406 26 C 11.808297 10.040076 9.744806 3.736850 4.831879 27 C 13.042200 11.342396 10.981899 4.876312 3.509264 28 C 13.216860 11.692508 11.194054 5.074426 2.595252 29 C 12.183995 10.806021 10.209683 4.228679 3.510613 30 C 10.857537 9.432640 8.869855 2.845149 4.833406 31 C 14.575518 13.098797 12.564723 6.476458 1.159755 32 H 2.150321 2.100299 3.131170 8.566747 16.166471 33 H 2.149884 3.228152 2.129233 7.344524 14.527667 34 H 5.853205 4.203167 4.460212 4.106147 11.182338 35 H 7.479687 6.953226 6.611686 5.421485 10.748699 36 H 6.033217 4.881979 4.038735 2.569385 9.724385 37 H 10.054830 8.033806 8.076884 3.349518 7.731844 38 H 11.850971 9.952678 9.787226 4.090813 5.633324 39 H 13.952035 12.179347 11.880551 5.838953 3.490690 40 H 12.500485 11.281361 10.589212 4.861724 3.493136 41 H 10.081108 8.808331 8.150729 2.477875 5.650069 42 H 3.933008 3.307388 2.068199 4.962135 12.158553 43 H 4.154893 2.792882 2.084977 5.128223 12.475204 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480927 2.537593 0.000000 14 C 4.057802 3.615147 1.517752 0.000000 15 C 4.665110 4.126091 2.690406 1.569575 0.000000 16 C 5.054334 5.045633 3.894915 2.590704 1.480375 17 C 5.792037 5.752536 4.993730 3.828186 2.452386 18 C 6.371358 5.898937 5.311702 4.372463 2.813406 19 C 5.845635 4.983866 4.515361 3.891362 2.431945 20 C 4.893542 3.915315 3.184487 2.685755 1.470508 21 C 5.480907 4.795797 2.598837 1.469956 1.583599 22 C 6.613140 6.179078 3.885573 2.621547 2.680582 23 C 8.507391 8.409103 6.088380 4.795004 4.887523 24 C 8.799010 8.383124 6.045440 4.836617 4.720231 25 C 10.198405 9.654530 7.327715 6.190906 5.948861 26 C 11.285727 10.871173 8.492770 7.334808 7.188441 27 C 12.577083 12.064244 9.701473 8.585642 8.356033 28 C 12.885308 12.174731 9.894704 8.853115 8.478007 29 C 11.953524 11.108880 8.921408 7.939128 7.463966 30 C 10.589487 9.805585 7.594216 6.569975 6.133681 31 C 14.281627 13.511545 11.255709 10.248154 9.833340 32 H 1.080193 3.135938 4.463113 4.874479 5.434466 33 H 3.149947 1.079563 2.877021 4.063639 4.431904 34 H 5.117936 5.456204 4.160519 2.759677 2.220107 35 H 7.433649 6.950234 6.347365 5.370231 3.804046 36 H 5.954829 4.895092 2.757274 2.179013 2.211792 37 H 9.280666 9.332889 7.031753 5.736358 5.864527 38 H 11.217916 10.982661 8.579420 7.389068 7.384379 39 H 13.429652 12.999809 10.607478 9.477848 9.305269 40 H 12.378373 11.390163 9.314897 8.419285 7.845114 41 H 9.912722 9.000471 6.897934 5.947633 5.404896 42 H 4.145196 2.666201 1.086451 2.176198 2.903670 43 H 3.903797 3.175356 1.093047 2.120814 3.559832 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412946 1.449704 0.000000 19 C 2.770731 2.379685 1.349504 0.000000 20 C 2.440749 2.731049 2.351354 1.335195 0.000000 21 C 2.639735 3.731201 4.051670 3.634795 2.644964 22 C 3.101236 4.133160 4.636591 4.574340 3.861515 23 C 4.748673 5.587711 6.304093 6.610830 6.126781 24 C 4.820598 5.534778 5.942019 6.128605 5.730796 25 C 6.057942 6.586142 6.798598 7.010524 6.774640 26 C 7.172757 7.701326 8.023761 8.331772 8.101817 27 C 8.361923 8.778665 8.965362 9.276317 9.148145 28 C 8.594888 8.893698 8.852273 9.085057 9.063458 29 C 7.698789 7.957213 7.766885 7.897451 7.906132 30 C 6.390257 6.753560 6.663932 6.770644 6.674832 31 C 9.951863 10.174467 10.047373 10.284419 10.336618 32 H 5.584058 6.248924 6.956145 6.584495 5.737120 33 H 5.523394 6.140176 6.039626 4.948793 3.931308 34 H 1.082030 2.111658 3.398285 3.852575 3.429413 35 H 3.306665 2.186947 1.088400 2.159651 3.326933 36 H 3.479173 4.384178 4.366741 3.691851 2.712022 37 H 5.576870 6.360712 7.164723 7.577299 7.136770 38 H 7.271042 7.890250 8.394269 8.754659 8.444481 39 H 9.246298 9.672954 9.930922 10.292217 10.156015 40 H 8.159567 8.315228 7.938211 7.993753 8.096929 41 H 5.799174 6.123770 5.879568 5.861438 5.785052 42 H 4.303934 5.246192 5.267679 4.263363 2.959869 43 H 4.681603 5.881407 6.294675 5.548312 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889206 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540012 1.475885 0.000000 26 C 6.093399 4.721550 3.030111 2.508631 1.400382 27 C 7.278540 5.973941 4.411368 3.779826 2.421907 28 C 7.449888 6.309357 5.210816 4.270904 2.795154 29 C 6.489518 5.520476 4.950542 3.764978 2.421746 30 C 5.130016 4.135592 3.768226 2.485830 1.399849 31 C 8.828072 7.727499 6.622267 5.706386 4.230651 32 H 6.306794 7.326946 9.050530 9.462732 10.891035 33 H 5.012078 6.463537 8.798380 8.610867 9.787104 34 H 2.964113 3.082731 4.318834 4.694236 6.024108 35 H 4.879181 5.269230 6.686432 6.235553 6.900075 36 H 1.085153 2.128072 4.478494 3.909079 4.945375 37 H 4.932031 3.482942 1.080072 2.210753 2.943493 38 H 6.288642 4.841100 2.739092 2.738036 2.162194 39 H 8.220136 6.866032 5.073353 4.653929 3.404737 40 H 6.950213 6.156212 5.889925 4.632596 3.404626 41 H 4.479533 3.740980 4.033410 2.677372 2.146821 42 H 2.758499 4.154248 6.488570 6.216927 7.366925 43 H 3.075842 4.110073 6.089248 6.142227 7.427008 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920407 13.238155 13.615089 12.733352 11.359457 33 H 11.057754 12.182168 12.177370 11.042204 9.794337 34 H 6.994750 8.256938 8.663568 7.911294 6.584046 35 H 8.078740 8.898769 8.693084 7.617503 6.647382 36 H 6.249353 7.317703 7.317622 6.245716 4.958555 37 H 2.924274 4.254500 5.284140 5.303616 4.303891 38 H 1.084380 2.131482 3.384946 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609845 9.729648 9.773451 8.703626 7.437237 43 H 8.496296 9.720389 9.999832 9.115107 7.800417 31 32 33 34 35 31 C 0.000000 32 H 15.024422 0.000000 33 H 13.466172 4.165298 0.000000 34 H 10.051924 5.513863 6.078198 0.000000 35 H 9.798382 7.985830 7.036802 4.190487 0.000000 36 H 8.635301 6.878200 4.878378 3.973543 5.126619 37 H 6.624226 9.745085 9.776406 5.020596 7.487360 38 H 4.583604 11.783132 11.263393 6.933069 8.520430 39 H 2.674758 14.053469 13.154452 9.060917 9.851815 40 H 2.675944 13.200012 11.229114 8.494950 7.712014 41 H 4.597454 10.727457 8.922343 6.146796 5.894443 42 H 11.080965 5.194392 2.573179 4.780664 6.249044 43 H 11.362367 4.810608 3.530619 4.759372 7.313349 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588358 2.281581 0.000000 39 H 8.308014 4.708994 2.455021 0.000000 40 H 6.575937 6.321260 4.955649 4.301348 0.000000 41 H 4.178255 4.774441 4.294951 4.954973 2.477011 42 H 2.494200 7.495644 8.824424 10.685735 8.980910 43 H 3.216651 6.968735 8.502637 10.573006 9.570418 41 42 43 41 H 0.000000 42 H 6.641618 0.000000 43 H 7.199656 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248755 0.0642519 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8922653893 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8581482741 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000029 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1312. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3007 2913. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1312. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 2498 1751. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001599 -0.000000351 0.000000079 2 9 -0.000000304 -0.000002333 -0.000000150 3 9 -0.000001598 0.000000900 0.000000091 4 8 0.000001303 0.000000482 0.000000056 5 1 0.000001518 0.000000649 0.000000180 6 7 0.000000317 0.000001872 -0.000000104 7 7 0.000001139 0.000001360 0.000000278 8 7 0.000000427 0.000001616 -0.000000084 9 7 -0.000000117 0.000000001 -0.000000001 10 7 -0.000001466 -0.000001392 -0.000000186 11 6 0.000001005 0.000001380 0.000000298 12 6 -0.000000036 0.000001840 0.000000312 13 6 0.000000350 0.000001742 -0.000000013 14 6 0.000000705 0.000000904 0.000000081 15 6 -0.000000510 0.000000243 -0.000000072 16 6 0.000000242 -0.000000823 0.000000072 17 6 -0.000000430 -0.000001358 -0.000000085 18 6 -0.000001676 -0.000001614 -0.000000232 19 6 -0.000001389 -0.000000088 -0.000000293 20 6 -0.000000670 0.000000138 0.000000040 21 6 0.000000015 0.000000451 0.000000127 22 6 0.000000395 0.000000134 0.000000005 23 6 0.000001347 -0.000000589 0.000000031 24 6 0.000000527 -0.000000386 0.000000050 25 6 0.000000089 -0.000000596 -0.000000044 26 6 0.000000620 -0.000000934 -0.000000085 27 6 0.000000161 -0.000001182 -0.000000019 28 6 -0.000000719 -0.000001088 -0.000000170 29 6 -0.000001231 -0.000000659 -0.000000108 30 6 -0.000000813 -0.000000672 -0.000000143 31 6 -0.000001163 -0.000001193 0.000000009 32 1 0.000001474 0.000001101 0.000000131 33 1 -0.000000668 0.000002323 0.000000052 34 1 0.000000764 -0.000000920 0.000000019 35 1 -0.000001865 -0.000001751 -0.000000206 36 1 -0.000000455 0.000001020 -0.000000033 37 1 0.000001863 -0.000001036 0.000000057 38 1 0.000001277 -0.000001045 0.000000044 39 1 0.000000572 -0.000001396 -0.000000025 40 1 -0.000001922 -0.000000626 -0.000000145 41 1 -0.000001207 -0.000000283 -0.000000075 42 1 -0.000000318 0.000001990 0.000000079 43 1 0.000000849 0.000002171 0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002333 RMS 0.000000919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000398 RMS 0.000000067 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 33 44 61 DE= 2.32D-11 DEPred=-2.68D-11 R=-8.66D-01 Trust test=-8.66D-01 RLast= 9.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00128 0.00218 0.00264 0.00495 0.00916 Eigenvalues --- 0.01250 0.01412 0.01495 0.01576 0.01800 Eigenvalues --- 0.01861 0.01903 0.01938 0.02010 0.02076 Eigenvalues --- 0.02094 0.02118 0.02150 0.02163 0.02198 Eigenvalues --- 0.02206 0.02213 0.02233 0.02247 0.02386 Eigenvalues --- 0.02413 0.02524 0.02535 0.02574 0.02771 Eigenvalues --- 0.02861 0.03561 0.04778 0.05155 0.05507 Eigenvalues --- 0.05712 0.05849 0.06501 0.06713 0.07169 Eigenvalues --- 0.07422 0.08197 0.09243 0.10209 0.12147 Eigenvalues --- 0.13000 0.14208 0.15610 0.15794 0.15890 Eigenvalues --- 0.15941 0.15985 0.16002 0.16008 0.16109 Eigenvalues --- 0.16530 0.17536 0.19023 0.19427 0.20396 Eigenvalues --- 0.21959 0.22374 0.22776 0.23128 0.23759 Eigenvalues --- 0.23921 0.24136 0.24432 0.24665 0.24955 Eigenvalues --- 0.25039 0.25132 0.25928 0.26206 0.27786 Eigenvalues --- 0.29547 0.30113 0.30194 0.31000 0.32126 Eigenvalues --- 0.33142 0.33987 0.34292 0.34863 0.34948 Eigenvalues --- 0.35004 0.35244 0.35298 0.35357 0.35383 Eigenvalues --- 0.35419 0.35442 0.35554 0.35763 0.35895 Eigenvalues --- 0.36058 0.36125 0.36693 0.39899 0.41994 Eigenvalues --- 0.42513 0.43110 0.43746 0.45807 0.46463 Eigenvalues --- 0.46613 0.47879 0.48119 0.49030 0.49479 Eigenvalues --- 0.50344 0.50774 0.51608 0.52164 0.53730 Eigenvalues --- 0.54325 0.56296 0.56438 0.57820 0.60465 Eigenvalues --- 0.64179 0.68378 1.28129 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-6.31491845D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51710 0.48290 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001526 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 -0.00000 -0.00000 -0.00000 3.29316 R2 3.24034 -0.00000 0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 0.00000 0.00000 -0.00000 0.00000 2.53644 R4 2.55232 -0.00000 -0.00000 0.00000 -0.00000 2.55232 R5 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 0.00000 0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 0.00000 -0.00000 0.00000 0.00000 2.55982 R8 2.49879 0.00000 0.00000 -0.00000 0.00000 2.49879 R9 2.55997 -0.00000 -0.00000 0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 0.00000 -0.00000 0.00000 2.49655 R11 2.53378 -0.00000 -0.00000 0.00000 -0.00000 2.53378 R12 2.74550 -0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 0.00000 -0.00000 0.00000 -0.00000 2.45932 R14 2.60198 -0.00000 -0.00000 0.00000 -0.00000 2.60198 R15 2.19162 -0.00000 -0.00000 0.00000 -0.00000 2.19162 R16 2.04127 0.00000 0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 -0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86814 -0.00000 -0.00000 0.00000 -0.00000 2.86814 R19 2.05309 -0.00000 0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 0.00000 0.00000 -0.00000 0.00000 2.06556 R21 2.96607 -0.00000 0.00000 0.00000 0.00000 2.96607 R22 2.77782 0.00000 0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 -0.00000 -0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 -0.00000 0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 0.00000 -0.00000 0.00000 -0.00000 2.99257 R26 2.54414 0.00000 -0.00000 0.00000 0.00000 2.54414 R27 2.04474 -0.00000 0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 -0.00000 -0.00000 -0.00000 -0.00000 2.73954 R29 2.55019 0.00000 0.00000 0.00000 0.00000 2.55020 R30 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R31 2.52315 0.00000 -0.00000 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-0.00000 -0.00000 0.00000 0.00000 0.00091 D110 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D111 -3.13895 -0.00000 -0.00000 0.00000 -0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.768862D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695306 5.257314 7.294699 2 9 0 -1.100810 8.022650 3.891005 3 9 0 3.912789 9.708380 3.997485 4 8 0 3.114906 5.640130 4.848034 5 1 0 3.295261 5.419608 3.912550 6 7 0 5.250488 7.453951 0.932550 7 7 0 4.383813 6.031082 2.448318 8 7 0 4.972025 7.081509 3.069416 9 7 0 2.056590 7.510312 8.469265 10 7 0 -0.504606 9.396278 15.391884 11 6 0 4.574673 6.304228 1.169916 12 6 0 5.477669 7.916554 2.150280 13 6 0 4.954540 7.172632 4.519308 14 6 0 3.552135 6.930094 5.046571 15 6 0 2.440554 8.033167 4.940791 16 6 0 1.079875 7.561369 4.598059 17 6 0 0.133642 8.438806 4.214288 18 6 0 0.374068 9.858606 4.381627 19 6 0 1.662500 10.257967 4.341403 20 6 0 2.679076 9.399445 4.452136 21 6 0 3.098855 7.552773 6.298600 22 6 0 2.318456 6.883477 7.359225 23 6 0 1.041593 5.476938 8.864628 24 6 0 1.332576 6.725912 9.338974 25 6 0 0.939177 7.282748 10.647946 26 6 0 0.403050 6.470691 11.655020 27 6 0 0.027889 7.009349 12.875150 28 6 0 0.191217 8.379806 13.107602 29 6 0 0.732445 9.200515 12.112284 30 6 0 1.102095 8.651017 10.894673 31 6 0 -0.193608 8.942248 14.371017 32 1 0 4.213528 5.650029 0.389906 33 1 0 5.989152 8.831488 2.408615 34 1 0 0.850605 6.506689 4.674711 35 1 0 -0.454830 10.488576 4.698928 36 1 0 3.738298 8.328399 6.707347 37 1 0 0.478311 4.686878 9.339048 38 1 0 0.285169 5.404501 11.496206 39 1 0 -0.385036 6.373632 13.649979 40 1 0 0.859543 10.261550 12.294724 41 1 0 1.521817 9.280141 10.118991 42 1 0 5.338646 8.148600 4.802723 43 1 0 5.601555 6.395956 4.935116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201008 0.000000 3 F 5.966644 5.290483 0.000000 4 O 2.854467 4.936049 4.232104 0.000000 5 H 3.745013 5.108985 4.333834 0.977900 0.000000 6 N 7.611930 7.029571 4.033078 4.814735 4.103884 7 N 5.595909 6.010723 4.017998 2.742555 1.924272 8 N 5.649566 6.200007 2.980561 2.947872 2.506856 9 N 2.566346 5.584991 5.317310 4.210811 5.164203 10 N 9.356017 11.597954 12.224693 11.763600 12.729022 11 C 6.848339 6.524447 4.474538 4.012543 3.153013 12 C 6.916855 6.805717 3.011919 4.247662 3.755429 13 C 4.689760 6.146915 2.790620 2.416791 2.488866 14 C 3.361560 4.917206 2.991576 1.376442 1.906188 15 C 3.715055 3.693701 2.421496 2.487967 2.935727 16 C 3.599902 2.338396 3.604962 2.809804 3.156738 17 C 4.695702 1.342226 3.992590 4.137893 4.382058 18 C 5.603887 2.405558 3.562679 5.052254 5.334613 19 C 5.807716 3.582650 2.341821 4.867296 5.124406 20 C 5.119103 4.061769 1.350629 3.805145 4.063242 21 C 2.869024 4.863588 3.256418 2.400542 3.206587 22 C 1.742666 5.001764 4.671538 2.913129 3.869964 23 C 1.714717 5.983934 7.059600 4.523084 5.441083 24 C 2.543111 6.106002 6.639587 4.952188 5.916472 25 C 3.989784 7.096848 7.678195 6.408663 7.374820 26 C 4.706869 8.059163 9.024342 7.374216 8.331596 27 C 6.082051 9.111289 10.059331 8.708560 9.671152 28 C 6.767723 9.313568 9.930228 9.180100 10.146271 29 C 6.299608 8.505152 8.730548 8.433373 9.386102 30 C 4.982864 7.368785 7.522581 7.048311 8.000126 31 C 8.198843 10.559324 11.183006 10.608367 11.574140 32 H 7.360152 6.791849 5.438316 4.591511 3.647647 33 H 7.421971 7.288297 2.757668 4.939314 4.599978 34 H 3.023043 2.592365 4.481789 2.430643 2.781901 35 H 6.223119 2.674102 4.491862 6.022680 6.354211 36 H 3.735019 5.607337 3.046005 3.327529 4.058107 37 H 2.446597 6.580439 8.095889 5.294292 6.157839 38 H 4.434277 8.161784 9.376237 7.229185 8.159210 39 H 6.779644 9.923162 11.079823 9.500623 10.453337 40 H 7.123281 8.915052 8.858469 9.049717 9.981881 41 H 4.918319 6.873664 6.585816 6.600803 7.521218 42 H 5.276685 6.504897 2.261501 3.352535 3.523525 43 H 4.703501 6.975529 3.834480 2.600438 2.705160 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185734 6.622379 6.151586 0.000000 10 N 15.683307 14.239281 13.681918 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815106 15.415066 12 C 1.322301 2.200080 1.340816 7.197110 14.605386 13 C 3.609925 2.432666 1.452858 4.910632 12.367692 14 C 4.481517 2.872426 2.438884 3.779966 11.382651 15 C 4.929221 3.741260 3.288776 3.587608 10.943372 16 C 5.553513 4.228377 4.209020 3.992846 11.062737 17 C 6.158073 5.194203 5.153925 4.760741 11.236671 18 C 6.438786 5.870748 5.529501 5.005412 11.054935 19 C 5.688272 5.371766 4.760335 4.974350 11.293892 20 C 4.773321 4.274025 3.541520 4.482592 11.393592 21 C 5.782196 4.334898 3.762777 2.408299 9.953455 22 C 7.086918 5.395302 5.048080 1.301417 8.877357 23 C 9.194631 7.255794 7.183831 2.306760 7.768979 24 C 9.303120 7.567958 7.258058 1.376907 6.866135 25 C 10.630410 8.981430 8.587111 2.459074 5.390406 26 C 11.808295 10.040075 9.744806 3.736849 4.831879 27 C 13.042197 11.342395 10.981900 4.876312 3.509264 28 C 13.216857 11.692506 11.194055 5.074426 2.595252 29 C 12.183991 10.806019 10.209686 4.228680 3.510613 30 C 10.857534 9.432638 8.869858 2.845149 4.833406 31 C 14.575514 13.098796 12.564725 6.476458 1.159755 32 H 2.150321 2.100299 3.131170 8.566742 16.166463 33 H 2.149884 3.228152 2.129233 7.344524 14.527670 34 H 5.853208 4.203164 4.460213 4.106129 11.182313 35 H 7.479653 6.953199 6.611670 5.421506 10.748717 36 H 6.033213 4.881976 4.038733 2.569389 9.724391 37 H 10.054829 8.033803 8.076882 3.349518 7.731844 38 H 11.850969 9.952677 9.787225 4.090812 5.633324 39 H 13.952033 12.179346 11.880552 5.838953 3.490691 40 H 12.500481 11.281359 10.589215 4.861725 3.493136 41 H 10.081104 8.808328 8.150732 2.477877 5.650069 42 H 3.933008 3.307388 2.068199 4.962140 12.158562 43 H 4.154893 2.792883 2.084977 5.128233 12.475222 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480927 2.537593 0.000000 14 C 4.057800 3.615147 1.517752 0.000000 15 C 4.665104 4.126091 2.690408 1.569577 0.000000 16 C 5.054323 5.045629 3.894913 2.590703 1.480374 17 C 5.792010 5.752522 4.993725 3.828185 2.452385 18 C 6.371324 5.898917 5.311698 4.372464 2.813407 19 C 5.845608 4.983849 4.515359 3.891365 2.431948 20 C 4.893529 3.915308 3.184485 2.685755 1.470507 21 C 5.480904 4.795796 2.598838 1.469956 1.583599 22 C 6.613138 6.179077 3.885574 2.621547 2.680581 23 C 8.507389 8.409101 6.088378 4.795002 4.887525 24 C 8.799007 8.383123 6.045442 4.836617 4.720227 25 C 10.198401 9.654530 7.327719 6.190906 5.948855 26 C 11.285724 10.871172 8.492772 7.334807 7.188437 27 C 12.577080 12.064244 9.701477 8.585642 8.356028 28 C 12.885304 12.174731 9.894711 8.853115 8.477999 29 C 11.953519 11.108881 8.921417 7.939129 7.463956 30 C 10.589482 9.805586 7.594225 6.569976 6.133671 31 C 14.281622 13.511546 11.255717 10.248154 9.833331 32 H 1.080193 3.135937 4.463113 4.874478 5.434458 33 H 3.149947 1.079563 2.877021 4.063639 4.431905 34 H 5.117935 5.456207 4.160519 2.759676 2.220106 35 H 7.433612 6.950213 6.347365 5.370235 3.804048 36 H 5.954825 4.895089 2.757274 2.179012 2.211791 37 H 9.280664 9.332887 7.031750 5.736356 5.864530 38 H 11.217915 10.982660 8.579419 7.389066 7.384378 39 H 13.429650 12.999808 10.607480 9.477847 9.305265 40 H 12.378366 11.390165 9.314908 8.419286 7.845101 41 H 9.912716 9.000472 6.897945 5.947635 5.404884 42 H 4.145196 2.666201 1.086451 2.176198 2.903674 43 H 3.903797 3.175355 1.093047 2.120813 3.559834 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770734 2.379687 1.349505 0.000000 20 C 2.440750 2.731050 2.351353 1.335196 0.000000 21 C 2.639734 3.731206 4.051681 3.634806 2.644965 22 C 3.101235 4.133169 4.636607 4.574353 3.861516 23 C 4.748677 5.587728 6.304118 6.610850 6.126785 24 C 4.820594 5.534786 5.942036 6.128620 5.730796 25 C 6.057934 6.586145 6.798613 7.010535 6.774637 26 C 7.172753 7.701334 8.023781 8.331787 8.101817 27 C 8.361916 8.778670 8.965380 9.276331 9.148142 28 C 8.594875 8.893695 8.852283 9.085065 9.063453 29 C 7.698772 7.957204 7.766889 7.897455 7.906124 30 C 6.390241 6.753553 6.663938 6.770650 6.674826 31 C 9.951850 10.174463 10.047382 10.284426 10.336612 32 H 5.584044 6.248891 6.956106 6.584463 5.737105 33 H 5.523393 6.140167 6.039612 4.948780 3.931305 34 H 1.082030 2.111658 3.398284 3.852577 3.429414 35 H 3.306665 2.186946 1.088400 2.159651 3.326932 36 H 3.479173 4.384185 4.366755 3.691864 2.712023 37 H 5.576877 6.360733 7.164752 7.577321 7.136775 38 H 7.271043 7.890266 8.394295 8.754678 8.444483 39 H 9.246293 9.672964 9.930943 10.292232 10.156014 40 H 8.159545 8.315213 7.938209 7.993752 8.096920 41 H 5.799154 6.123756 5.879566 5.861438 5.785043 42 H 4.303935 5.246193 5.267682 4.263366 2.959871 43 H 4.681601 5.881403 6.294674 5.548313 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540012 1.475885 0.000000 26 C 6.093398 4.721550 3.030111 2.508630 1.400382 27 C 7.278540 5.973941 4.411368 3.779826 2.421907 28 C 7.449889 6.309357 5.210816 4.270904 2.795154 29 C 6.489520 5.520477 4.950542 3.764978 2.421746 30 C 5.130017 4.135593 3.768225 2.485830 1.399849 31 C 8.828073 7.727499 6.622267 5.706386 4.230651 32 H 6.306790 7.326943 9.050528 9.462728 10.891029 33 H 5.012077 6.463536 8.798378 8.610867 9.787105 34 H 2.964108 3.082721 4.318827 4.694220 6.024088 35 H 4.879198 5.269254 6.686469 6.235582 6.900102 36 H 1.085153 2.128073 4.478494 3.909082 4.945379 37 H 4.932031 3.482941 1.080072 2.210753 2.943493 38 H 6.288641 4.841099 2.739092 2.738035 2.162194 39 H 8.220136 6.866032 5.073353 4.653929 3.404737 40 H 6.950215 6.156213 5.889924 4.632596 3.404626 41 H 4.479535 3.740981 4.033410 2.677372 2.146821 42 H 2.758500 4.154249 6.488568 6.216929 7.366929 43 H 3.075845 4.110076 6.089246 6.142233 7.427018 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920404 13.238151 13.615082 12.733343 11.359449 33 H 11.057754 12.182168 12.177372 11.042207 9.794340 34 H 6.994735 8.256920 8.663544 7.911267 6.584020 35 H 8.078774 8.898800 8.693106 7.617517 6.647398 36 H 6.249354 7.317706 7.317628 6.245725 4.958563 37 H 2.924275 4.254500 5.284140 5.303616 4.303891 38 H 1.084380 2.131482 3.384946 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609847 9.729651 9.773458 8.703636 7.437247 43 H 8.496302 9.720399 9.999847 9.115126 7.800434 31 32 33 34 35 31 C 0.000000 32 H 15.024414 0.000000 33 H 13.466175 4.165298 0.000000 34 H 10.051899 5.513862 6.078203 0.000000 35 H 9.798402 7.985785 7.036787 4.190486 0.000000 36 H 8.635307 6.878196 4.878375 3.973538 5.126640 37 H 6.624226 9.745083 9.776404 5.020593 7.487401 38 H 4.583604 11.783132 11.263391 6.933060 8.520470 39 H 2.674758 14.053466 13.154451 9.060901 9.851850 40 H 2.675944 13.200001 11.229119 8.494919 7.712019 41 H 4.597454 10.727447 8.922347 6.146767 5.894449 42 H 11.080973 5.194391 2.573179 4.780666 6.249050 43 H 11.362383 4.810609 3.530617 4.759369 7.313353 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588357 2.281582 0.000000 39 H 8.308016 4.708995 2.455021 0.000000 40 H 6.575947 6.321260 4.955649 4.301348 0.000000 41 H 4.178267 4.774441 4.294951 4.954973 2.477011 42 H 2.494200 7.495640 8.824422 10.685737 8.980924 43 H 3.216655 6.968730 8.502638 10.573013 9.570440 41 42 43 41 H 0.000000 42 H 6.641632 0.000000 43 H 7.199677 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248760 0.0642520 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8925877136 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8584705908 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000010 -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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1095. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1224 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1095. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1955 1831. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001398 -0.000000267 0.000000058 2 9 -0.000000139 -0.000002250 -0.000000094 3 9 -0.000001173 0.000001063 -0.000000123 4 8 0.000001305 0.000000569 0.000000103 5 1 0.000001556 0.000000592 0.000000126 6 7 0.000000310 0.000001748 0.000000158 7 7 0.000001180 0.000001140 0.000000107 8 7 0.000000444 0.000001759 0.000000212 9 7 0.000000148 -0.000000024 0.000000091 10 7 -0.000001455 -0.000001385 -0.000000065 11 6 0.000001177 0.000001378 0.000000152 12 6 -0.000000167 0.000002043 -0.000000121 13 6 0.000000273 0.000001698 0.000000116 14 6 0.000000502 0.000000925 0.000000055 15 6 -0.000000242 -0.000000087 -0.000000018 16 6 0.000000077 -0.000000749 -0.000000131 17 6 -0.000000481 -0.000001508 -0.000000139 18 6 -0.000001410 -0.000001150 -0.000000092 19 6 -0.000001736 -0.000000510 -0.000000042 20 6 -0.000001233 0.000000261 -0.000000078 21 6 0.000000024 0.000000621 0.000000078 22 6 0.000000500 0.000000107 0.000000022 23 6 0.000001290 -0.000000658 0.000000015 24 6 0.000000484 -0.000000470 0.000000002 25 6 0.000000067 -0.000000654 -0.000000050 26 6 0.000000529 -0.000000976 0.000000013 27 6 0.000000173 -0.000001036 -0.000000014 28 6 -0.000000724 -0.000000986 0.000000006 29 6 -0.000001225 -0.000000790 -0.000000001 30 6 -0.000000817 -0.000000495 -0.000000039 31 6 -0.000001073 -0.000001347 -0.000000429 32 1 0.000001530 0.000001056 0.000000180 33 1 -0.000000700 0.000002347 0.000000097 34 1 0.000000802 -0.000000989 -0.000000042 35 1 -0.000001794 -0.000001858 -0.000000129 36 1 -0.000000499 0.000001054 0.000000029 37 1 0.000001815 -0.000000990 0.000000055 38 1 0.000001244 -0.000001032 0.000000010 39 1 0.000000561 -0.000001385 -0.000000072 40 1 -0.000001886 -0.000000669 -0.000000155 41 1 -0.000001187 -0.000000292 -0.000000097 42 1 -0.000000293 0.000002019 0.000000084 43 1 0.000000846 0.000002177 0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002347 RMS 0.000000914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000489 RMS 0.000000106 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 23 33 44 62 DE= -4.09D-12 DEPred=-1.77D-11 R= 2.31D-01 Trust test= 2.31D-01 RLast= 6.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00045 0.00211 0.00348 0.00575 0.00938 Eigenvalues --- 0.01207 0.01409 0.01501 0.01584 0.01796 Eigenvalues --- 0.01862 0.01876 0.01963 0.02019 0.02079 Eigenvalues --- 0.02093 0.02113 0.02151 0.02162 0.02197 Eigenvalues --- 0.02200 0.02213 0.02238 0.02245 0.02387 Eigenvalues --- 0.02397 0.02528 0.02559 0.02578 0.02720 Eigenvalues --- 0.02840 0.03561 0.05018 0.05240 0.05567 Eigenvalues --- 0.05754 0.05884 0.06529 0.06803 0.07239 Eigenvalues --- 0.07464 0.08201 0.09227 0.10059 0.12099 Eigenvalues --- 0.13103 0.14349 0.15628 0.15816 0.15900 Eigenvalues --- 0.15965 0.15986 0.16002 0.16008 0.16127 Eigenvalues --- 0.16503 0.17525 0.19144 0.19329 0.20414 Eigenvalues --- 0.21988 0.22339 0.22864 0.23282 0.23741 Eigenvalues --- 0.23922 0.24206 0.24507 0.24697 0.25035 Eigenvalues --- 0.25042 0.25213 0.25938 0.26383 0.27850 Eigenvalues --- 0.29591 0.30192 0.30372 0.31003 0.32173 Eigenvalues --- 0.33187 0.34181 0.34385 0.34930 0.34962 Eigenvalues --- 0.35013 0.35226 0.35302 0.35373 0.35416 Eigenvalues --- 0.35434 0.35438 0.35559 0.35775 0.35896 Eigenvalues --- 0.36074 0.36148 0.36788 0.40175 0.42056 Eigenvalues --- 0.42517 0.43103 0.44138 0.45807 0.46580 Eigenvalues --- 0.46630 0.48013 0.48333 0.49157 0.49675 Eigenvalues --- 0.50563 0.50956 0.51506 0.52277 0.53902 Eigenvalues --- 0.54380 0.56280 0.56424 0.57826 0.60360 Eigenvalues --- 0.64196 0.68832 1.28368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-2.40594019D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.22774 1.22774 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002517 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24034 0.00000 0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 -0.00000 -0.00000 0.00000 0.00000 2.53644 R4 2.55232 0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 0.00000 0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 0.00000 0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 -0.00000 -0.00000 0.00000 0.00000 2.55982 R8 2.49879 -0.00000 -0.00000 0.00000 0.00000 2.49879 R9 2.55997 0.00000 0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 -0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 0.00000 0.00000 -0.00000 -0.00000 2.53377 R12 2.74550 0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 -0.00000 0.00000 0.00000 0.00000 2.60198 R15 2.19162 0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 -0.00000 0.00000 0.00000 0.00000 2.04127 R17 2.04008 0.00000 -0.00000 0.00000 0.00000 2.04008 R18 2.86814 0.00000 0.00000 0.00000 0.00000 2.86814 R19 2.05309 0.00000 0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 -0.00000 -0.00000 0.00000 0.00000 2.06556 R21 2.96607 0.00000 -0.00000 0.00001 0.00000 2.96607 R22 2.77781 -0.00000 0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 0.00000 0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 0.00000 0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 0.00000 0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 -0.00000 -0.00000 0.00000 0.00000 2.54414 R27 2.04474 0.00000 0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 0.00000 0.00000 -0.00000 -0.00000 2.73954 R29 2.55020 -0.00000 -0.00000 0.00000 0.00000 2.55020 R30 2.05678 -0.00000 -0.00000 0.00000 0.00000 2.05678 R31 2.52315 0.00000 -0.00000 0.00000 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0.00000 -0.00186 D109 0.00091 -0.00000 -0.00000 -0.00000 -0.00000 0.00091 D110 3.14149 0.00000 -0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 -0.00000 0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 0.00000 -0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.994028D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695320 5.257310 7.294709 2 9 0 -1.100803 8.022616 3.890981 3 9 0 3.912790 9.708377 3.997498 4 8 0 3.114914 5.640128 4.848042 5 1 0 3.295260 5.419610 3.912556 6 7 0 5.250477 7.453972 0.932553 7 7 0 4.383792 6.031104 2.448316 8 7 0 4.972022 7.081518 3.069418 9 7 0 2.056593 7.510313 8.469270 10 7 0 -0.504609 9.396283 15.391886 11 6 0 4.574648 6.304257 1.169915 12 6 0 5.477672 7.916563 2.150285 13 6 0 4.954542 7.172635 4.519310 14 6 0 3.552138 6.930093 5.046577 15 6 0 2.440553 8.033164 4.940796 16 6 0 1.079878 7.561356 4.598062 17 6 0 0.133645 8.438783 4.214268 18 6 0 0.374062 9.858587 4.381587 19 6 0 1.662493 10.257955 4.341374 20 6 0 2.679071 9.399439 4.452132 21 6 0 3.098857 7.552774 6.298605 22 6 0 2.318461 6.883477 7.359231 23 6 0 1.041606 5.476934 8.864637 24 6 0 1.332582 6.725911 9.338981 25 6 0 0.939181 7.282748 10.647951 26 6 0 0.403020 6.470698 11.655014 27 6 0 0.027857 7.009358 12.875142 28 6 0 0.191218 8.379808 13.107606 29 6 0 0.732480 9.200511 12.112300 30 6 0 1.102131 8.651011 10.894691 31 6 0 -0.193609 8.942252 14.371020 32 1 0 4.213489 5.650069 0.389902 33 1 0 5.989168 8.831488 2.408624 34 1 0 0.850611 6.506677 4.674728 35 1 0 -0.454844 10.488557 4.698866 36 1 0 3.738298 8.328403 6.707349 37 1 0 0.478330 4.686871 9.339059 38 1 0 0.285111 5.404513 11.496190 39 1 0 -0.385095 6.373646 13.649961 40 1 0 0.859604 10.261540 12.294750 41 1 0 1.521879 9.280130 10.119018 42 1 0 5.338648 8.148601 4.802729 43 1 0 5.601558 6.395956 4.935113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201017 0.000000 3 F 5.966638 5.290487 0.000000 4 O 2.854466 4.936039 4.232101 0.000000 5 H 3.745011 5.108960 4.333830 0.977900 0.000000 6 N 7.611931 7.029539 4.033068 4.814739 4.103890 7 N 5.595906 6.010672 4.017978 2.742553 1.924272 8 N 5.649566 6.199987 2.980553 2.947874 2.506860 9 N 2.566346 5.585009 5.317302 4.210810 5.164202 10 N 9.356018 11.597984 12.224684 11.763601 12.729021 11 C 6.848338 6.524393 4.474519 4.012544 3.153016 12 C 6.916857 6.805704 3.011918 4.247667 3.755435 13 C 4.689759 6.146907 2.790614 2.416790 2.488867 14 C 3.361558 4.917202 2.991572 1.376441 1.906187 15 C 3.715056 3.693700 2.421494 2.487968 2.935722 16 C 3.599903 2.338395 3.604964 2.809800 3.156725 17 C 4.695712 1.342226 3.992593 4.137886 4.382037 18 C 5.603904 2.405558 3.562679 5.052251 5.334594 19 C 5.807729 3.582652 2.341820 4.867295 5.124392 20 C 5.119105 4.061770 1.350629 3.805144 4.063233 21 C 2.869023 4.863594 3.256410 2.400542 3.206586 22 C 1.742667 5.001776 4.671530 2.913129 3.869963 23 C 1.714716 5.983951 7.059593 4.523082 5.441080 24 C 2.543112 6.106022 6.639579 4.952188 5.916470 25 C 3.989785 7.096872 7.678187 6.408663 7.374818 26 C 4.706868 8.059165 9.024334 7.374217 8.331596 27 C 6.082051 9.111296 10.059323 8.708562 9.671152 28 C 6.767724 9.313596 9.930219 9.180100 10.146270 29 C 6.299609 8.505201 8.730539 8.433372 9.386099 30 C 4.982866 7.368836 7.522572 7.048310 8.000123 31 C 8.198844 10.559354 11.182997 10.608368 11.574139 32 H 7.360149 6.791777 5.438294 4.591511 3.647649 33 H 7.421975 7.288302 2.757681 4.939320 4.599985 34 H 3.023036 2.592364 4.481793 2.430640 2.781893 35 H 6.223147 2.674099 4.491862 6.022681 6.354195 36 H 3.735018 5.607346 3.045993 3.327529 4.058106 37 H 2.446596 6.580456 8.095882 5.294290 6.157836 38 H 4.434276 8.161767 9.376230 7.229189 8.159212 39 H 6.779643 9.923156 11.079814 9.500625 10.453337 40 H 7.123282 8.915117 8.858460 9.049714 9.981878 41 H 4.918321 6.873736 6.585807 6.600800 7.521214 42 H 5.276682 6.504897 2.261498 3.352534 3.523526 43 H 4.703499 6.975520 3.834475 2.600434 2.705159 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185730 6.622371 6.151585 0.000000 10 N 15.683301 14.239274 13.681917 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815098 15.415056 12 C 1.322301 2.200080 1.340816 7.197110 14.605385 13 C 3.609925 2.432666 1.452858 4.910633 12.367694 14 C 4.481517 2.872419 2.438884 3.779966 11.382650 15 C 4.929214 3.741241 3.288772 3.587607 10.943371 16 C 5.553502 4.228348 4.209012 3.992847 11.062740 17 C 6.158042 5.194156 5.153906 4.760759 11.236695 18 C 6.438745 5.870698 5.529478 5.005442 11.054975 19 C 5.688235 5.371723 4.760316 4.974372 11.293920 20 C 4.773302 4.273995 3.541508 4.482597 11.393597 21 C 5.782192 4.334889 3.762775 2.408299 9.953455 22 C 7.086916 5.395296 5.048079 1.301416 8.877357 23 C 9.194631 7.255790 7.183831 2.306760 7.768981 24 C 9.303118 7.567952 7.258057 1.376907 6.866136 25 C 10.630407 8.981424 8.587111 2.459074 5.390406 26 C 11.808295 10.040073 9.744811 3.736852 4.831879 27 C 13.042196 11.342392 10.981904 4.876314 3.509264 28 C 13.216852 11.692500 11.194055 5.074426 2.595252 29 C 12.183983 10.806008 10.209680 4.228677 3.510613 30 C 10.857526 9.432627 8.869851 2.845146 4.833406 31 C 14.575509 13.098789 12.564724 6.476459 1.159755 32 H 2.150321 2.100299 3.131170 8.566732 16.166450 33 H 2.149884 3.228152 2.129233 7.344528 14.527672 34 H 5.853210 4.203147 4.460212 4.106120 11.182304 35 H 7.479606 6.953148 6.611648 5.421550 10.748778 36 H 6.033207 4.881968 4.038730 2.569391 9.724393 37 H 10.054829 8.033800 8.076881 3.349517 7.731847 38 H 11.850974 9.952680 9.787236 4.090818 5.633324 39 H 13.952034 12.179346 11.880559 5.838956 3.490691 40 H 12.500469 11.281345 10.589205 4.861721 3.493136 41 H 10.081093 8.808314 8.150720 2.477870 5.650070 42 H 3.933007 3.307387 2.068199 4.962139 12.158562 43 H 4.154894 2.792890 2.084977 5.128239 12.475229 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057795 3.615150 1.517753 0.000000 15 C 4.665086 4.126093 2.690410 1.569579 0.000000 16 C 5.054296 5.045629 3.894911 2.590701 1.480373 17 C 5.791960 5.752510 4.993720 3.828183 2.452385 18 C 6.371265 5.898898 5.311695 4.372465 2.813408 19 C 5.845556 4.983832 4.515357 3.891367 2.431950 20 C 4.893497 3.915302 3.184484 2.685755 1.470507 21 C 5.480895 4.795796 2.598838 1.469956 1.583598 22 C 6.613132 6.179078 3.885574 2.621546 2.680581 23 C 8.507385 8.409102 6.088377 4.795000 4.887524 24 C 8.799001 8.383124 6.045443 4.836616 4.720226 25 C 10.198394 9.654530 7.327721 6.190905 5.948854 26 C 11.285720 10.871177 8.492781 7.334810 7.188432 27 C 12.577075 12.064248 9.701485 8.585644 8.356023 28 C 12.885295 12.174731 9.894713 8.853115 8.477998 29 C 11.953507 11.108876 8.921412 7.939126 7.463959 30 C 10.589471 9.805580 7.594218 6.569972 6.133675 31 C 14.281614 13.511545 11.255719 10.248154 9.833330 32 H 1.080193 3.135937 4.463113 4.874471 5.434435 33 H 3.149947 1.079563 2.877020 4.063646 4.431917 34 H 5.117923 5.456215 4.160517 2.759674 2.220106 35 H 7.433549 6.950192 6.347365 5.370240 3.804052 36 H 5.954816 4.895086 2.757275 2.179012 2.211791 37 H 9.280661 9.332888 7.031748 5.736353 5.864530 38 H 11.217916 10.982670 8.579435 7.389072 7.384371 39 H 13.429647 12.999815 10.607492 9.477851 9.305258 40 H 12.378352 11.390155 9.314898 8.419281 7.845106 41 H 9.912702 9.000462 6.897930 5.947629 5.404893 42 H 4.145195 2.666201 1.086450 2.176199 2.903678 43 H 3.903802 3.175352 1.093047 2.120813 3.559837 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770735 2.379689 1.349506 0.000000 20 C 2.440750 2.731050 2.351352 1.335196 0.000000 21 C 2.639734 3.731214 4.051695 3.634818 2.644967 22 C 3.101236 4.133182 4.636629 4.574370 3.861519 23 C 4.748679 5.587743 6.304144 6.610868 6.126788 24 C 4.820596 5.534804 5.942068 6.128642 5.730800 25 C 6.057936 6.586166 6.798649 7.010560 6.774642 26 C 7.172743 7.701338 8.023800 8.331801 8.101817 27 C 8.361908 8.778678 8.965402 9.276347 9.148143 28 C 8.594878 8.893719 8.852323 9.085092 9.063459 29 C 7.698785 7.957245 7.766946 7.897494 7.906135 30 C 6.390257 6.753595 6.663996 6.770689 6.674837 31 C 9.951852 10.174487 10.047422 10.284454 10.336617 32 H 5.584008 6.248827 6.956031 6.584400 5.737066 33 H 5.523405 6.140173 6.039613 4.948783 3.931315 34 H 1.082030 2.111658 3.398283 3.852579 3.429415 35 H 3.306666 2.186945 1.088400 2.159651 3.326932 36 H 3.479174 4.384195 4.366774 3.691880 2.712026 37 H 5.576879 6.360749 7.164778 7.577339 7.136779 38 H 7.271025 7.890255 8.394300 8.754684 8.444480 39 H 9.246279 9.672961 9.930956 10.292243 10.156012 40 H 8.159566 8.315266 7.938279 7.993800 8.096934 41 H 5.799182 6.123816 5.879644 5.861492 5.785061 42 H 4.303937 5.246194 5.267687 4.263372 2.959876 43 H 4.681597 5.881397 6.294673 5.548315 4.218425 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423833 0.000000 24 C 3.612107 2.217249 1.367338 0.000000 25 C 4.863531 3.588525 2.540012 1.475885 0.000000 26 C 6.093402 4.721552 3.030109 2.508631 1.400382 27 C 7.278543 5.973943 4.411367 3.779826 2.421907 28 C 7.449889 6.309357 5.210817 4.270904 2.795155 29 C 6.489517 5.520475 4.950545 3.764979 2.421746 30 C 5.130014 4.135591 3.768228 2.485830 1.399849 31 C 8.828074 7.727499 6.622268 5.706387 4.230651 32 H 6.306779 7.326935 9.050522 9.462720 10.891019 33 H 5.012081 6.463540 8.798381 8.610871 9.787108 34 H 2.964103 3.082713 4.318818 4.694211 6.024079 35 H 4.879219 5.269286 6.686507 6.235629 6.900155 36 H 1.085153 2.128074 4.478494 3.909083 4.945381 37 H 4.932031 3.482941 1.080072 2.210753 2.943494 38 H 6.288648 4.841103 2.739088 2.738037 2.162195 39 H 8.220140 6.866034 5.073351 4.653929 3.404737 40 H 6.950210 6.156210 5.889928 4.632597 3.404626 41 H 4.479529 3.740978 4.033414 2.677372 2.146821 42 H 2.758499 4.154247 6.488565 6.216928 7.366928 43 H 3.075849 4.110079 6.089246 6.142237 7.427023 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412594 2.787701 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920396 13.238142 13.615070 12.733329 11.359436 33 H 11.057763 12.182176 12.177375 11.042205 9.794337 34 H 6.994714 8.256900 8.663535 7.911269 6.584023 35 H 8.078807 8.898838 8.693165 7.617599 6.647480 36 H 6.249362 7.317713 7.317629 6.245719 4.958556 37 H 2.924270 4.254498 5.284142 5.303621 4.303896 38 H 1.084380 2.131482 3.384946 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609854 9.729658 9.773457 8.703627 7.437237 43 H 8.496320 9.720415 9.999854 9.115123 7.800428 31 32 33 34 35 31 C 0.000000 32 H 15.024402 0.000000 33 H 13.466178 4.165298 0.000000 34 H 10.051891 5.513842 6.078219 0.000000 35 H 9.798463 7.985704 7.036788 4.190486 0.000000 36 H 8.635309 6.878184 4.878376 3.973534 5.126667 37 H 6.624228 9.745079 9.776407 5.020584 7.487441 38 H 4.583603 11.783127 11.263406 6.933030 8.520485 39 H 2.674758 14.053458 13.154463 9.060876 9.851876 40 H 2.675944 13.199985 11.229112 8.494929 7.712118 41 H 4.597454 10.727432 8.922339 6.146782 5.894555 42 H 11.080973 5.194390 2.573179 4.780667 6.249059 43 H 11.362391 4.810616 3.530610 4.759365 7.313358 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588371 2.281569 0.000000 39 H 8.308026 4.708990 2.455020 0.000000 40 H 6.575937 6.321267 4.955649 4.301348 0.000000 41 H 4.178251 4.774448 4.294951 4.954973 2.477011 42 H 2.494199 7.495636 8.824437 10.685748 8.980909 43 H 3.216661 6.968728 8.502664 10.573036 9.570429 41 42 43 41 H 0.000000 42 H 6.641612 0.000000 43 H 7.199660 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248763 0.0642519 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8929173071 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8588001757 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000041 -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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3011. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2090 300. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3011. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1955 1831. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001469 -0.000000186 0.000000058 2 9 -0.000000082 -0.000002242 -0.000000076 3 9 -0.000001062 0.000001076 -0.000000074 4 8 0.000001282 0.000000424 0.000000186 5 1 0.000001510 0.000000590 0.000000035 6 7 0.000000253 0.000001627 0.000000201 7 7 0.000001237 0.000001153 0.000000143 8 7 0.000000331 0.000001719 0.000000317 9 7 0.000000090 -0.000000032 0.000000071 10 7 -0.000001480 -0.000001389 -0.000000085 11 6 0.000001136 0.000001441 -0.000000036 12 6 -0.000000082 0.000002099 -0.000000084 13 6 0.000000314 0.000001582 0.000000159 14 6 0.000000683 0.000001404 0.000000007 15 6 -0.000000448 -0.000000390 -0.000000044 16 6 0.000000206 -0.000000788 -0.000000142 17 6 -0.000000497 -0.000001229 -0.000000197 18 6 -0.000001341 -0.000001319 0.000000007 19 6 -0.000001927 -0.000000480 -0.000000059 20 6 -0.000001244 0.000000287 -0.000000138 21 6 -0.000000015 0.000000486 0.000000109 22 6 0.000000532 0.000000102 -0.000000028 23 6 0.000001282 -0.000000729 0.000000106 24 6 0.000000454 -0.000000428 -0.000000049 25 6 0.000000082 -0.000000709 -0.000000026 26 6 0.000000508 -0.000000956 0.000000087 27 6 0.000000264 -0.000001099 -0.000000071 28 6 -0.000000753 -0.000000929 0.000000047 29 6 -0.000001288 -0.000000838 -0.000000087 30 6 -0.000000816 -0.000000373 0.000000022 31 6 -0.000001028 -0.000001353 -0.000000466 32 1 0.000001529 0.000001053 0.000000191 33 1 -0.000000706 0.000002372 0.000000075 34 1 0.000000778 -0.000000973 0.000000015 35 1 -0.000001737 -0.000001866 -0.000000176 36 1 -0.000000484 0.000001081 0.000000003 37 1 0.000001810 -0.000001010 0.000000069 38 1 0.000001304 -0.000001043 0.000000037 39 1 0.000000620 -0.000001401 -0.000000041 40 1 -0.000001958 -0.000000648 -0.000000186 41 1 -0.000001263 -0.000000284 -0.000000114 42 1 -0.000000297 0.000002001 0.000000087 43 1 0.000000834 0.000002199 0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002372 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 0.000000289 RMS 0.000000083 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 32 33 44 63 DE= 9.09D-13 DEPred=-2.99D-11 R=-3.04D-02 Trust test=-3.04D-02 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= -1 1 0 Eigenvalues --- 0.00173 0.00208 0.00292 0.00392 0.00915 Eigenvalues --- 0.01134 0.01416 0.01487 0.01586 0.01787 Eigenvalues --- 0.01853 0.01914 0.01948 0.02018 0.02081 Eigenvalues --- 0.02088 0.02109 0.02150 0.02162 0.02196 Eigenvalues --- 0.02199 0.02213 0.02231 0.02248 0.02391 Eigenvalues --- 0.02420 0.02514 0.02547 0.02576 0.02736 Eigenvalues --- 0.02785 0.03548 0.04502 0.05191 0.05475 Eigenvalues --- 0.05776 0.05858 0.06479 0.06870 0.07152 Eigenvalues --- 0.07330 0.08202 0.09215 0.10028 0.12194 Eigenvalues --- 0.13004 0.14222 0.15504 0.15821 0.15884 Eigenvalues --- 0.15934 0.15985 0.16002 0.16008 0.16118 Eigenvalues --- 0.16420 0.17459 0.18905 0.19315 0.20430 Eigenvalues --- 0.21958 0.22303 0.22858 0.23324 0.23752 Eigenvalues --- 0.23905 0.24077 0.24256 0.24671 0.24979 Eigenvalues --- 0.25043 0.25193 0.25942 0.26362 0.27805 Eigenvalues --- 0.29302 0.29606 0.30211 0.30888 0.32129 Eigenvalues --- 0.33172 0.33784 0.34341 0.34793 0.34931 Eigenvalues --- 0.35018 0.35219 0.35300 0.35375 0.35417 Eigenvalues --- 0.35427 0.35451 0.35571 0.35769 0.35784 Eigenvalues --- 0.36047 0.36131 0.36729 0.40003 0.42120 Eigenvalues --- 0.42509 0.43223 0.43779 0.45815 0.46340 Eigenvalues --- 0.46599 0.47686 0.48034 0.49062 0.49678 Eigenvalues --- 0.50431 0.50639 0.51515 0.52212 0.53660 Eigenvalues --- 0.54173 0.56125 0.56342 0.57789 0.60302 Eigenvalues --- 0.64193 0.68175 1.28351 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.23035775D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72479 0.27521 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004849 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 -0.00000 -0.00000 -0.00000 3.29316 R2 3.24034 0.00000 0.00000 0.00000 0.00000 3.24035 R3 2.53644 -0.00000 -0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 0.00000 0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 -0.00000 -0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 -0.00000 -0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53377 0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 -0.00000 -0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R14 2.60198 -0.00000 -0.00000 0.00000 0.00000 2.60198 R15 2.19162 0.00000 0.00000 0.00000 0.00000 2.19162 R16 2.04127 -0.00000 -0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 -0.00000 -0.00000 0.00000 0.00000 2.86814 R19 2.05309 0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 -0.00000 -0.00000 -0.00001 -0.00001 2.96606 R22 2.77781 -0.00000 0.00000 0.00000 0.00000 2.77782 R23 2.79750 -0.00000 0.00000 0.00000 0.00000 2.79750 R24 2.77886 0.00000 0.00000 0.00000 0.00000 2.77886 R25 2.99257 -0.00000 0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 0.00000 -0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 0.00000 0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 -0.00000 0.00000 0.00000 0.00000 2.73955 R29 2.55020 -0.00000 -0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 -0.00000 -0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 -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 0.000281 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-5.345198D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695262 5.257335 7.294675 2 9 0 -1.100833 8.022653 3.891015 3 9 0 3.912756 9.708392 3.997441 4 8 0 3.114905 5.640139 4.848028 5 1 0 3.295285 5.419606 3.912552 6 7 0 5.250526 7.453917 0.932555 7 7 0 4.383878 6.031047 2.448336 8 7 0 4.972043 7.081507 3.069424 9 7 0 2.056578 7.510319 8.469257 10 7 0 -0.504551 9.396258 15.391908 11 6 0 4.574747 6.304176 1.169932 12 6 0 5.477672 7.916552 2.150279 13 6 0 4.954535 7.172652 4.519314 14 6 0 3.552125 6.930107 5.046562 15 6 0 2.440541 8.033171 4.940775 16 6 0 1.079862 7.561370 4.598041 17 6 0 0.133620 8.438808 4.214295 18 6 0 0.374042 9.858608 4.381658 19 6 0 1.662471 10.257968 4.341418 20 6 0 2.679054 9.399453 4.452122 21 6 0 3.098836 7.552786 6.298589 22 6 0 2.318433 6.883490 7.359211 23 6 0 1.041553 5.476956 8.864607 24 6 0 1.332555 6.725922 9.338962 25 6 0 0.939170 7.282752 10.647940 26 6 0 0.403035 6.470694 11.655010 27 6 0 0.027889 7.009346 12.875146 28 6 0 0.191242 8.379798 13.107610 29 6 0 0.732477 9.200508 12.112297 30 6 0 1.102110 8.651016 10.894680 31 6 0 -0.193566 8.942233 14.371034 32 1 0 4.213638 5.649949 0.389929 33 1 0 5.989121 8.831507 2.408605 34 1 0 0.850600 6.506687 4.674676 35 1 0 -0.454852 10.488568 4.698988 36 1 0 3.738273 8.328415 6.707339 37 1 0 0.478261 4.686900 9.339022 38 1 0 0.285136 5.404507 11.496185 39 1 0 -0.385041 6.373628 13.649971 40 1 0 0.859593 10.261539 12.294748 41 1 0 1.521838 9.280141 10.119001 42 1 0 5.338625 8.148629 4.802720 43 1 0 5.601553 6.395990 4.935143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200964 0.000000 3 F 5.966652 5.290474 0.000000 4 O 2.854471 4.936061 4.232109 0.000000 5 H 3.745018 5.109028 4.333839 0.977900 0.000000 6 N 7.611928 7.029630 4.033090 4.814727 4.103873 7 N 5.595917 6.010813 4.018028 2.742558 1.924272 8 N 5.649570 6.200048 2.980576 2.947869 2.506850 9 N 2.566346 5.584983 5.317335 4.210811 5.164208 10 N 9.356016 11.597968 12.224724 11.763600 12.729027 11 C 6.848342 6.524543 4.474565 4.012540 3.153007 12 C 6.916854 6.805744 3.011920 4.247655 3.755418 13 C 4.689769 6.146929 2.790633 2.416792 2.488864 14 C 3.361564 4.917211 2.991585 1.376442 1.906190 15 C 3.715044 3.693702 2.421499 2.487965 2.935737 16 C 3.599879 2.338396 3.604956 2.809808 3.156762 17 C 4.695661 1.342225 3.992585 4.137901 4.382095 18 C 5.603838 2.405559 3.562679 5.052258 5.334647 19 C 5.807679 3.582645 2.341823 4.867295 5.124428 20 C 5.119091 4.061768 1.350629 3.805147 4.063257 21 C 2.869024 4.863579 3.256438 2.400542 3.206591 22 C 1.742666 5.001745 4.671556 2.913131 3.869969 23 C 1.714717 5.983895 7.059614 4.523088 5.441088 24 C 2.543111 6.105981 6.639608 4.952190 5.916477 25 C 3.989784 7.096837 7.678221 6.408664 7.374825 26 C 4.706868 8.059144 9.024366 7.374216 8.331599 27 C 6.082050 9.111280 10.059358 8.708560 9.671155 28 C 6.767723 9.313573 9.930257 9.180100 10.146276 29 C 6.299608 8.505166 8.730579 8.433374 9.386109 30 C 4.982864 7.368793 7.522610 7.048313 8.000134 31 C 8.198841 10.559335 11.183036 10.608367 11.574145 32 H 7.360155 6.791975 5.438349 4.591509 3.647643 33 H 7.421969 7.288295 2.757648 4.939305 4.599966 34 H 3.023032 2.592367 4.481780 2.430645 2.781917 35 H 6.223052 2.674107 4.491864 6.022678 6.354242 36 H 3.735022 5.607327 3.046035 3.327529 4.058109 37 H 2.446598 6.580392 8.095901 5.294297 6.157845 38 H 4.434276 8.161753 9.376258 7.229185 8.159211 39 H 6.779643 9.923148 11.079848 9.500623 10.453339 40 H 7.123280 8.915077 8.858503 9.049718 9.981890 41 H 4.918319 6.873681 6.585847 6.600806 7.521227 42 H 5.276695 6.504898 2.261513 3.352537 3.523522 43 H 4.703513 6.975544 3.834492 2.600445 2.705160 6 7 8 9 10 6 N 0.000000 7 N 2.252383 0.000000 8 N 2.186881 1.354679 0.000000 9 N 8.185741 6.622391 6.151587 0.000000 10 N 15.683318 14.239292 13.681914 7.618348 0.000000 11 C 1.354596 1.321116 2.090492 7.815121 15.415085 12 C 1.322300 2.200081 1.340817 7.197110 14.605384 13 C 3.609925 2.432666 1.452858 4.910624 12.367673 14 C 4.481517 2.872439 2.438886 3.779967 11.382649 15 C 4.929237 3.741298 3.288787 3.587616 10.943389 16 C 5.553537 4.228432 4.209040 3.992856 11.062764 17 C 6.158129 5.194287 5.153963 4.760731 11.236681 18 C 6.438862 5.870839 5.529545 5.005383 11.054921 19 C 5.688338 5.371842 4.760372 4.974329 11.293885 20 C 4.773356 4.274078 3.541543 4.482597 11.393606 21 C 5.782203 4.334914 3.762781 2.408299 9.953453 22 C 7.086922 5.395315 5.048082 1.301417 8.877356 23 C 9.194633 7.255803 7.183835 2.306761 7.768978 24 C 9.303125 7.567969 7.258059 1.376907 6.866135 25 C 10.630418 8.981441 8.587111 2.459074 5.390405 26 C 11.808299 10.040082 9.744804 3.736850 4.831878 27 C 13.042203 11.342402 10.981897 4.876311 3.509263 28 C 13.216867 11.692518 11.194053 5.074425 2.595252 29 C 12.184005 10.806034 10.209685 4.228679 3.510612 30 C 10.857547 9.432654 8.869858 2.845149 4.833405 31 C 14.575525 13.098807 12.564721 6.476457 1.159756 32 H 2.150322 2.100299 3.131171 8.566763 16.166493 33 H 2.149884 3.228152 2.129233 7.344518 14.527659 34 H 5.853209 4.203198 4.460218 4.106154 11.182357 35 H 7.479737 6.953290 6.611713 5.421455 10.748681 36 H 6.033224 4.881989 4.038737 2.569384 9.724380 37 H 10.054829 8.033812 8.076885 3.349518 7.731843 38 H 11.850969 9.952679 9.787223 4.090812 5.633323 39 H 13.952036 12.179351 11.880548 5.838953 3.490690 40 H 12.500498 11.281377 10.589214 4.861724 3.493136 41 H 10.081121 8.808348 8.150733 2.477876 5.650069 42 H 3.933009 3.307389 2.068199 4.962133 12.158543 43 H 4.154893 2.792870 2.084975 5.128211 12.475177 11 12 13 14 15 11 C 0.000000 12 C 2.091916 0.000000 13 C 3.480927 2.537594 0.000000 14 C 4.057809 3.615144 1.517753 0.000000 15 C 4.665139 4.126091 2.690406 1.569574 0.000000 16 C 5.054374 5.045634 3.894919 2.590705 1.480375 17 C 5.792099 5.752548 4.993737 3.828188 2.452386 18 C 6.371429 5.898956 5.311707 4.372463 2.813406 19 C 5.845695 4.983882 4.515363 3.891360 2.431942 20 C 4.893584 3.915321 3.184489 2.685755 1.470508 21 C 5.480919 4.795797 2.598835 1.469957 1.583598 22 C 6.613149 6.179076 3.885572 2.621548 2.680581 23 C 8.507396 8.409101 6.088381 4.795006 4.887521 24 C 8.799019 8.383123 6.045437 4.836618 4.720231 25 C 10.198415 9.654530 7.327710 6.190907 5.948864 26 C 11.285733 10.871171 8.492765 7.334808 7.188443 27 C 12.577092 12.064242 9.701466 8.585642 8.356037 28 C 12.885321 12.174730 9.894696 8.853115 8.478013 29 C 11.953542 11.108881 8.921400 7.939128 7.463974 30 C 10.589504 9.805586 7.594210 6.569976 6.133687 31 C 14.281641 13.511544 11.255699 10.248152 9.833347 32 H 1.080193 3.135938 4.463113 4.874489 5.434503 33 H 3.149948 1.079563 2.877023 4.063631 4.431890 34 H 5.117960 5.456198 4.160520 2.759677 2.220107 35 H 7.433724 6.950254 6.347366 5.370226 3.804042 36 H 5.954840 4.895093 2.757270 2.179013 2.211793 37 H 9.280669 9.332887 7.031755 5.736360 5.864525 38 H 11.217918 10.982657 8.579415 7.389067 7.384379 39 H 13.429658 12.999805 10.607470 9.477847 9.305273 40 H 12.378394 11.390165 9.314888 8.419285 7.845122 41 H 9.912743 9.000474 6.897929 5.947635 5.404903 42 H 4.145198 2.666203 1.086451 2.176198 2.903667 43 H 3.903790 3.175361 1.093046 2.120814 3.559830 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412946 1.449705 0.000000 19 C 2.770728 2.379683 1.349503 0.000000 20 C 2.440749 2.731050 2.351355 1.335195 0.000000 21 C 2.639734 3.731196 4.051659 3.634787 2.644964 22 C 3.101233 4.133149 4.636573 4.574327 3.861513 23 C 4.748667 5.587692 6.304068 6.610813 6.126778 24 C 4.820597 5.534766 5.941997 6.128592 5.730796 25 C 6.057946 6.586134 6.798580 7.010513 6.774642 26 C 7.172760 7.701317 8.023743 8.331761 8.101819 27 C 8.361929 8.778661 8.965348 9.276310 9.148148 28 C 8.594897 8.893698 8.852262 9.085052 9.063464 29 C 7.698799 7.957214 7.766876 7.897447 7.906138 30 C 6.390265 6.753558 6.663919 6.770638 6.674837 31 C 9.951874 10.174470 10.047365 10.284417 10.336624 32 H 5.584110 6.249004 6.956236 6.584570 5.737172 33 H 5.523378 6.140165 6.039619 4.948784 3.931294 34 H 1.082030 2.111659 3.398285 3.852571 3.429412 35 H 3.306664 2.186949 1.088400 2.159651 3.326933 36 H 3.479174 4.384174 4.366731 3.691844 2.712024 37 H 5.576863 6.360693 7.164697 7.577282 7.136766 38 H 7.271042 7.890239 8.394249 8.754646 8.444481 39 H 9.246303 9.672950 9.930907 10.292209 10.156019 40 H 8.159579 8.315233 7.938205 7.993752 8.096938 41 H 5.799183 6.123769 5.879555 5.861432 5.785058 42 H 4.303932 5.246191 5.267676 4.263358 2.959865 43 H 4.681606 5.881413 6.294676 5.548311 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889206 2.423835 0.000000 24 C 3.612107 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540012 1.475885 0.000000 26 C 6.093398 4.721550 3.030110 2.508630 1.400382 27 C 7.278540 5.973941 4.411367 3.779826 2.421907 28 C 7.449887 6.309356 5.210816 4.270903 2.795154 29 C 6.489518 5.520476 4.950542 3.764978 2.421746 30 C 5.130016 4.135593 3.768226 2.485830 1.399849 31 C 8.828071 7.727498 6.622266 5.706385 4.230650 32 H 6.306809 7.326959 9.050537 9.462745 10.891050 33 H 5.012072 6.463531 8.798375 8.610862 9.787099 34 H 2.964115 3.082733 4.318834 4.694241 6.024118 35 H 4.879164 5.269202 6.686394 6.235518 6.900042 36 H 1.085153 2.128072 4.478495 3.909079 4.945374 37 H 4.932032 3.482943 1.080072 2.210753 2.943493 38 H 6.288641 4.841099 2.739091 2.738035 2.162194 39 H 8.220135 6.866031 5.073352 4.653928 3.404737 40 H 6.950213 6.156212 5.889925 4.632596 3.404626 41 H 4.479534 3.740981 4.033410 2.677373 2.146821 42 H 2.758498 4.154249 6.488573 6.216927 7.366922 43 H 3.075835 4.110066 6.089245 6.142216 7.426992 26 27 28 29 30 26 C 0.000000 27 C 1.385501 0.000000 28 C 2.408233 1.399594 0.000000 29 C 2.787388 2.424784 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386060 0.000000 31 C 3.720380 2.454134 1.435496 2.454822 3.721374 32 H 11.920418 13.238169 13.615108 12.733377 11.359481 33 H 11.057749 12.182161 12.177363 11.042198 9.794331 34 H 6.994760 8.256950 8.663583 7.911310 6.584060 35 H 8.078708 8.898741 8.693059 7.617480 6.647354 36 H 6.249350 7.317700 7.317619 6.245713 4.958553 37 H 2.924274 4.254499 5.284140 5.303616 4.303891 38 H 1.084380 2.131482 3.384946 3.871606 3.401335 39 H 2.147174 1.083975 2.156612 3.406544 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609842 9.729643 9.773444 8.703619 7.437232 43 H 8.496280 9.720370 9.999810 9.115085 7.800398 31 32 33 34 35 31 C 0.000000 32 H 15.024443 0.000000 33 H 13.466165 4.165298 0.000000 34 H 10.051941 5.513899 6.078180 0.000000 35 H 9.798362 7.985927 7.036797 4.190486 0.000000 36 H 8.635297 6.878214 4.878375 3.973545 5.126601 37 H 6.624225 9.745090 9.776402 5.020596 7.487320 38 H 4.583603 11.783136 11.263387 6.933075 8.520396 39 H 2.674757 14.053479 13.154445 9.060929 9.851787 40 H 2.675944 13.200041 11.229108 8.494968 7.711995 41 H 4.597453 10.727485 8.922337 6.146811 5.894416 42 H 11.080956 5.194394 2.573180 4.780662 6.249037 43 H 11.362342 4.810598 3.530630 4.759375 7.313345 36 37 38 39 40 36 H 0.000000 37 H 5.551041 0.000000 38 H 6.588356 2.281581 0.000000 39 H 8.308011 4.708994 2.455020 0.000000 40 H 6.575933 6.321260 4.955649 4.301348 0.000000 41 H 4.178254 4.774441 4.294951 4.954973 2.477011 42 H 2.494198 7.495648 8.824422 10.685730 8.980902 43 H 3.216638 6.968735 8.502623 10.572986 9.570394 41 42 43 41 H 0.000000 42 H 6.641613 0.000000 43 H 7.199638 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248744 0.0642519 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8913159882 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8571989078 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000079 0.000042 -0.000026 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1312. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2090 300. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1312. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3339 1232. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 4 cycles NFock= 4 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 0.000001404 -0.000000411 0.000000007 2 9 -0.000000391 -0.000002429 -0.000000168 3 9 -0.000001619 0.000000923 0.000000107 4 8 0.000001392 0.000000525 0.000000057 5 1 0.000001551 0.000000616 0.000000150 6 7 0.000000332 0.000001951 -0.000000399 7 7 0.000000951 0.000001422 0.000000478 8 7 0.000000372 0.000001407 -0.000000251 9 7 -0.000000141 0.000000017 0.000000126 10 7 -0.000001413 -0.000001422 -0.000000193 11 6 0.000001259 0.000001560 0.000000596 12 6 -0.000000119 0.000001605 0.000000398 13 6 0.000000169 0.000001731 0.000000023 14 6 0.000000691 0.000000731 0.000000034 15 6 -0.000000153 0.000000345 -0.000000483 16 6 0.000000055 -0.000000823 0.000000116 17 6 -0.000000327 -0.000001076 0.000000144 18 6 -0.000001583 -0.000001961 -0.000000330 19 6 -0.000001342 0.000000269 -0.000000200 20 6 -0.000000867 -0.000000014 0.000000078 21 6 -0.000000106 0.000000413 0.000000358 22 6 0.000000555 -0.000000093 0.000000096 23 6 0.000001600 -0.000000472 -0.000000053 24 6 0.000000505 -0.000000348 0.000000016 25 6 0.000000134 -0.000000424 -0.000000021 26 6 0.000000685 -0.000000879 -0.000000201 27 6 0.000000202 -0.000000897 0.000000072 28 6 -0.000000668 -0.000001203 -0.000000210 29 6 -0.000001337 -0.000000736 0.000000129 30 6 -0.000000813 -0.000000948 -0.000000244 31 6 -0.000001292 -0.000001119 0.000000060 32 1 0.000001440 0.000001134 0.000000080 33 1 -0.000000672 0.000002406 0.000000036 34 1 0.000000739 -0.000000981 -0.000000061 35 1 -0.000001851 -0.000001709 -0.000000296 36 1 -0.000000542 0.000001154 -0.000000008 37 1 0.000001867 -0.000001078 0.000000010 38 1 0.000001256 -0.000001088 0.000000022 39 1 0.000000556 -0.000001390 -0.000000009 40 1 -0.000001936 -0.000000636 -0.000000143 41 1 -0.000001191 -0.000000265 -0.000000156 42 1 -0.000000318 0.000002087 0.000000034 43 1 0.000000965 0.000002106 0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002429 RMS 0.000000933 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 0.000000118 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 23 33 44 64 DE= -1.09D-11 DEPred=-5.35D-11 R= 2.04D-01 Trust test= 2.04D-01 RLast= 2.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00106 0.00217 0.00307 0.00431 0.00908 Eigenvalues --- 0.01218 0.01387 0.01492 0.01592 0.01787 Eigenvalues --- 0.01853 0.01913 0.01948 0.02018 0.02078 Eigenvalues --- 0.02098 0.02112 0.02150 0.02162 0.02196 Eigenvalues --- 0.02199 0.02212 0.02226 0.02252 0.02388 Eigenvalues --- 0.02423 0.02525 0.02569 0.02577 0.02675 Eigenvalues --- 0.02763 0.03540 0.04442 0.05162 0.05476 Eigenvalues --- 0.05797 0.05860 0.06496 0.06902 0.07142 Eigenvalues --- 0.07323 0.08206 0.09215 0.10190 0.12176 Eigenvalues --- 0.12977 0.14119 0.15632 0.15807 0.15863 Eigenvalues --- 0.15935 0.15984 0.16002 0.16008 0.16116 Eigenvalues --- 0.16417 0.17546 0.18753 0.19260 0.20396 Eigenvalues --- 0.21945 0.22317 0.22823 0.23257 0.23717 Eigenvalues --- 0.23894 0.24176 0.24449 0.24703 0.24985 Eigenvalues --- 0.25041 0.25134 0.25929 0.26387 0.27684 Eigenvalues --- 0.29521 0.30055 0.30280 0.30971 0.32104 Eigenvalues --- 0.33184 0.33659 0.34363 0.34867 0.34943 Eigenvalues --- 0.35021 0.35234 0.35298 0.35353 0.35409 Eigenvalues --- 0.35422 0.35435 0.35562 0.35778 0.35796 Eigenvalues --- 0.36047 0.36132 0.36612 0.40164 0.42102 Eigenvalues --- 0.42514 0.43355 0.43782 0.45815 0.46546 Eigenvalues --- 0.46641 0.47995 0.48326 0.49158 0.49664 Eigenvalues --- 0.50249 0.50802 0.51505 0.52247 0.53649 Eigenvalues --- 0.54256 0.56140 0.56328 0.57771 0.60323 Eigenvalues --- 0.64205 0.68220 1.28302 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-1.55802586D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66749 0.33251 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002891 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 0.00000 -0.00000 -0.00000 3.29316 R2 3.24035 -0.00000 -0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 -0.00000 -0.00000 0.00000 -0.00000 2.55232 R5 1.84796 -0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 -0.00000 -0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 0.00000 0.00000 -0.00000 0.00000 2.55982 R8 2.49879 0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 -0.00000 -0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 0.00000 -0.00000 0.00000 0.00000 2.49655 R11 2.53378 -0.00000 -0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 -0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 0.00000 -0.00000 0.00000 0.00000 2.45932 R14 2.60198 -0.00000 -0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 -0.00000 -0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 0.00000 0.00000 0.00000 0.00000 2.04127 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 -0.00000 -0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 0.00000 -0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R21 2.96606 0.00000 0.00000 0.00000 0.00001 2.96607 R22 2.77782 0.00000 -0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 0.00000 -0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 -0.00000 -0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 0.00000 0.00000 0.00000 0.00000 2.99257 R26 2.54414 -0.00000 0.00000 0.00000 0.00000 2.54414 R27 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R28 2.73955 -0.00000 -0.00000 -0.00000 -0.00000 2.73954 R29 2.55019 0.00000 0.00000 0.00000 0.00000 2.55020 R30 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R31 2.52315 0.00000 0.00000 0.00000 0.00000 2.52315 R32 2.79137 -0.00000 0.00000 -0.00000 0.00000 2.79137 R33 2.05064 0.00000 0.00000 0.00000 0.00000 2.05064 R34 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R36 2.78902 0.00000 0.00000 -0.00000 -0.00000 2.78902 R37 2.64634 -0.00000 -0.00000 -0.00000 -0.00000 2.64634 R38 2.64533 -0.00000 -0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R41 2.64485 -0.00000 -0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R43 2.64369 -0.00000 -0.00000 -0.00000 -0.00000 2.64369 R44 2.71269 0.00000 0.00000 0.00000 0.00000 2.71270 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 R47 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.55370 -0.00000 -0.00000 -0.00000 -0.00000 1.55370 A2 1.86579 -0.00000 -0.00000 -0.00000 -0.00000 1.86579 A3 1.79392 -0.00000 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0.00000 2.11891 A59 2.08757 0.00000 0.00000 0.00000 0.00000 2.08757 A60 2.07671 -0.00000 -0.00000 -0.00000 -0.00000 2.07671 A61 2.10775 0.00000 0.00000 0.00000 0.00000 2.10775 A62 2.10186 -0.00000 0.00000 -0.00000 0.00000 2.10186 A63 2.07350 -0.00000 -0.00000 0.00000 -0.00000 2.07350 A64 2.08904 0.00000 0.00000 0.00000 0.00000 2.08904 A65 2.09974 -0.00000 0.00000 0.00000 0.00000 2.09974 A66 2.09439 -0.00000 -0.00000 -0.00000 -0.00000 2.09439 A67 2.09603 -0.00000 -0.00000 -0.00000 -0.00000 2.09603 A68 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A69 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A70 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A71 2.09417 -0.00000 -0.00000 -0.00000 -0.00000 2.09417 A72 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A73 2.10749 0.00000 0.00000 -0.00000 0.00000 2.10749 A74 2.07889 -0.00000 -0.00000 -0.00000 -0.00000 2.07889 A75 2.09681 0.00000 -0.00000 0.00000 -0.00000 2.09681 A76 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 A77 3.14162 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0.00091 D110 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 0.00000 -0.00000 0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 -0.00000 -0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.292299D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695296 5.257318 7.294693 2 9 0 -1.100815 8.022657 3.891010 3 9 0 3.912785 9.708383 3.997481 4 8 0 3.114905 5.640133 4.848033 5 1 0 3.295267 5.419607 3.912551 6 7 0 5.250492 7.453941 0.932550 7 7 0 4.383829 6.031070 2.448322 8 7 0 4.972028 7.081507 3.069417 9 7 0 2.056589 7.510313 8.469264 10 7 0 -0.504599 9.396274 15.391888 11 6 0 4.574689 6.304213 1.169920 12 6 0 5.477666 7.916553 2.150278 13 6 0 4.954539 7.172635 4.519308 14 6 0 3.552133 6.930097 5.046569 15 6 0 2.440552 8.033169 4.940787 16 6 0 1.079872 7.561372 4.598056 17 6 0 0.133638 8.438810 4.214291 18 6 0 0.374066 9.858610 4.381635 19 6 0 1.662498 10.257971 4.341408 20 6 0 2.679073 9.399448 4.452135 21 6 0 3.098852 7.552776 6.298598 22 6 0 2.318452 6.883479 7.359222 23 6 0 1.041586 5.476941 8.864624 24 6 0 1.332573 6.725914 9.338972 25 6 0 0.939177 7.282748 10.647945 26 6 0 0.403052 6.470690 11.655020 27 6 0 0.027892 7.009347 12.875150 28 6 0 0.191221 8.379804 13.107603 29 6 0 0.732446 9.200514 12.112284 30 6 0 1.102094 8.651017 10.894673 31 6 0 -0.193602 8.942245 14.371019 32 1 0 4.213552 5.650006 0.389912 33 1 0 5.989138 8.831494 2.408610 34 1 0 0.850603 6.506692 4.674705 35 1 0 -0.454832 10.488579 4.698940 36 1 0 3.738293 8.328403 6.707346 37 1 0 0.478302 4.686882 9.339042 38 1 0 0.285171 5.404500 11.496204 39 1 0 -0.385030 6.373629 13.649979 40 1 0 0.859544 10.261548 12.294726 41 1 0 1.521814 9.280142 10.118990 42 1 0 5.338642 8.148605 4.802721 43 1 0 5.601554 6.395962 4.935121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200999 0.000000 3 F 5.966645 5.290482 0.000000 4 O 2.854467 4.936052 4.232105 0.000000 5 H 3.745014 5.108999 4.333837 0.977900 0.000000 6 N 7.611927 7.029582 4.033085 4.814731 4.103880 7 N 5.595910 6.010747 4.018010 2.742555 1.924271 8 N 5.649566 6.200016 2.980567 2.947870 2.506853 9 N 2.566346 5.584989 5.317313 4.210810 5.164204 10 N 9.356017 11.597952 12.224696 11.763600 12.729023 11 C 6.848338 6.524471 4.474550 4.012541 3.153010 12 C 6.916853 6.805719 3.011921 4.247659 3.755424 13 C 4.689762 6.146919 2.790622 2.416791 2.488865 14 C 3.361561 4.917207 2.991577 1.376442 1.906189 15 C 3.715054 3.693700 2.421496 2.487967 2.935731 16 C 3.599898 2.338396 3.604961 2.809806 3.156747 17 C 4.695694 1.342226 3.992590 4.137895 4.382070 18 C 5.603878 2.405558 3.562679 5.052255 5.334624 19 C 5.807710 3.582650 2.341821 4.867298 5.124414 20 C 5.119100 4.061769 1.350629 3.805146 4.063248 21 C 2.869024 4.863586 3.256420 2.400542 3.206588 22 C 1.742666 5.001760 4.671540 2.913129 3.869965 23 C 1.714717 5.983927 7.059601 4.523084 5.441083 24 C 2.543111 6.105998 6.639589 4.952188 5.916473 25 C 3.989784 7.096844 7.678198 6.408663 7.374821 26 C 4.706869 8.059160 9.024344 7.374215 8.331597 27 C 6.082051 9.111287 10.059334 8.708560 9.671153 28 C 6.767723 9.313565 9.930231 9.180099 10.146273 29 C 6.299608 8.505148 8.730551 8.433373 9.386103 30 C 4.982864 7.368781 7.522584 7.048311 8.000128 31 C 8.198842 10.559322 11.183009 10.608367 11.574141 32 H 7.360150 6.791881 5.438330 4.591510 3.647645 33 H 7.421969 7.288289 2.757660 4.939310 4.599973 34 H 3.023042 2.592365 4.481788 2.430645 2.781909 35 H 6.223108 2.674102 4.491862 6.022681 6.354222 36 H 3.735019 5.607334 3.046008 3.327530 4.058108 37 H 2.446597 6.580430 8.095890 5.294292 6.157840 38 H 4.434277 8.161782 9.376239 7.229184 8.159210 39 H 6.779644 9.923161 11.079825 9.500623 10.453337 40 H 7.123280 8.915048 8.858473 9.049717 9.981883 41 H 4.918319 6.873659 6.585819 6.600803 7.521220 42 H 5.276687 6.504897 2.261501 3.352535 3.523523 43 H 4.703503 6.975533 3.834481 2.600440 2.705158 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185735 6.622382 6.151586 0.000000 10 N 15.683309 14.239284 13.681918 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815109 15.415070 12 C 1.322300 2.200080 1.340816 7.197109 14.605386 13 C 3.609925 2.432666 1.452857 4.910630 12.367689 14 C 4.481516 2.872429 2.438884 3.779966 11.382650 15 C 4.929223 3.741270 3.288778 3.587611 10.943375 16 C 5.553516 4.228393 4.209024 3.992848 11.062740 17 C 6.158083 5.194225 5.153933 4.760739 11.236669 18 C 6.438801 5.870771 5.529510 5.005406 11.054930 19 C 5.688286 5.371788 4.760344 4.974346 11.293889 20 C 4.773329 4.274041 3.541526 4.482593 11.393593 21 C 5.782197 4.334902 3.762778 2.408299 9.953454 22 C 7.086918 5.395305 5.048080 1.301417 8.877357 23 C 9.194630 7.255795 7.183831 2.306760 7.768979 24 C 9.303120 7.567960 7.258057 1.376907 6.866135 25 C 10.630411 8.981432 8.587111 2.459074 5.390406 26 C 11.808294 10.040076 9.744805 3.736849 4.831879 27 C 13.042197 11.342396 10.981898 4.876311 3.509264 28 C 13.216859 11.692509 11.194055 5.074426 2.595252 29 C 12.183994 10.806023 10.209687 4.228680 3.510612 30 C 10.857536 9.432642 8.869858 2.845150 4.833406 31 C 14.575516 13.098798 12.564725 6.476458 1.159756 32 H 2.150321 2.100299 3.131170 8.566747 16.166469 33 H 2.149884 3.228152 2.129233 7.344521 14.527667 34 H 5.853207 4.203175 4.460214 4.106134 11.182319 35 H 7.479669 6.953222 6.611679 5.421498 10.748709 36 H 6.033216 4.881980 4.038735 2.569388 9.724389 37 H 10.054826 8.033804 8.076881 3.349518 7.731843 38 H 11.850967 9.952676 9.787223 4.090812 5.633324 39 H 13.952032 12.179346 11.880550 5.838953 3.490690 40 H 12.500485 11.281364 10.589217 4.861725 3.493136 41 H 10.081108 8.808333 8.150734 2.477877 5.650069 42 H 3.933008 3.307388 2.068199 4.962139 12.158560 43 H 4.154894 2.792878 2.084976 5.128228 12.475213 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057802 3.615145 1.517752 0.000000 15 C 4.665112 4.126088 2.690408 1.569576 0.000000 16 C 5.054335 5.045627 3.894915 2.590703 1.480374 17 C 5.792032 5.752524 4.993728 3.828186 2.452385 18 C 6.371349 5.898921 5.311700 4.372464 2.813406 19 C 5.845630 4.983854 4.515361 3.891365 2.431947 20 C 4.893544 3.915309 3.184486 2.685755 1.470507 21 C 5.480907 4.795795 2.598837 1.469956 1.583599 22 C 6.613140 6.179075 3.885573 2.621547 2.680582 23 C 8.507389 8.409099 6.088378 4.795003 4.887525 24 C 8.799009 8.383122 6.045441 4.836617 4.720229 25 C 10.198403 9.654529 7.327718 6.190906 5.948857 26 C 11.285725 10.871170 8.492770 7.334807 7.188439 27 C 12.577082 12.064242 9.701475 8.585641 8.356031 28 C 12.885307 12.174731 9.894709 8.853115 8.478002 29 C 11.953524 11.108881 8.921415 7.939129 7.463959 30 C 10.589487 9.805586 7.594223 6.569976 6.133674 31 C 14.281626 13.511545 11.255714 10.248154 9.833334 32 H 1.080193 3.135937 4.463112 4.874480 5.434469 33 H 3.149947 1.079563 2.877022 4.063636 4.431897 34 H 5.117942 5.456203 4.160519 2.759677 2.220106 35 H 7.433638 6.950217 6.347365 5.370234 3.804048 36 H 5.954829 4.895090 2.757274 2.179013 2.211792 37 H 9.280663 9.332885 7.031750 5.736356 5.864530 38 H 11.217914 10.982657 8.579416 7.389065 7.384379 39 H 13.429651 12.999806 10.607477 9.477847 9.305268 40 H 12.378372 11.390165 9.314906 8.419286 7.845105 41 H 9.912722 9.000473 6.897943 5.947635 5.404887 42 H 4.145196 2.666202 1.086450 2.176198 2.903672 43 H 3.903795 3.175358 1.093047 2.120813 3.559833 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770734 2.379687 1.349505 0.000000 20 C 2.440750 2.731049 2.351353 1.335196 0.000000 21 C 2.639734 3.731204 4.051676 3.634802 2.644965 22 C 3.101235 4.133165 4.636601 4.574349 3.861515 23 C 4.748676 5.587721 6.304109 6.610844 6.126784 24 C 4.820595 5.534782 5.942029 6.128615 5.730796 25 C 6.057936 6.586142 6.798607 7.010531 6.774637 26 C 7.172755 7.701332 8.023775 8.331783 8.101817 27 C 8.361919 8.778669 8.965374 9.276327 9.148143 28 C 8.594878 8.893693 8.852277 9.085061 9.063454 29 C 7.698774 7.957201 7.766883 7.897451 7.906125 30 C 6.390243 6.753550 6.663931 6.770645 6.674826 31 C 9.951853 10.174461 10.047377 10.284423 10.336613 32 H 5.584061 6.248920 6.956138 6.584492 5.737124 33 H 5.523384 6.140160 6.039606 4.948774 3.931298 34 H 1.082030 2.111658 3.398284 3.852577 3.429413 35 H 3.306666 2.186946 1.088400 2.159651 3.326932 36 H 3.479173 4.384181 4.366748 3.691859 2.712021 37 H 5.576875 6.360726 7.164742 7.577315 7.136773 38 H 7.271045 7.890263 8.394290 8.754674 8.444483 39 H 9.246296 9.672962 9.930938 10.292229 10.156015 40 H 8.159548 8.315211 7.938202 7.993748 8.096921 41 H 5.799155 6.123752 5.879558 5.861433 5.785044 42 H 4.303934 5.246192 5.267679 4.263364 2.959869 43 H 4.681603 5.881406 6.294674 5.548313 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540012 1.475885 0.000000 26 C 6.093398 4.721550 3.030111 2.508630 1.400382 27 C 7.278540 5.973941 4.411368 3.779826 2.421907 28 C 7.449888 6.309357 5.210816 4.270904 2.795154 29 C 6.489520 5.520477 4.950542 3.764978 2.421746 30 C 5.130018 4.135593 3.768225 2.485830 1.399849 31 C 8.828073 7.727499 6.622267 5.706386 4.230651 32 H 6.306794 7.326946 9.050528 9.462731 10.891033 33 H 5.012074 6.463533 8.798376 8.610864 9.787102 34 H 2.964109 3.082723 4.318829 4.694224 6.024094 35 H 4.879192 5.269245 6.686457 6.235572 6.900092 36 H 1.085153 2.128073 4.478494 3.909081 4.945378 37 H 4.932031 3.482942 1.080072 2.210753 2.943493 38 H 6.288641 4.841099 2.739093 2.738035 2.162194 39 H 8.220135 6.866032 5.073353 4.653929 3.404737 40 H 6.950215 6.156213 5.889924 4.632596 3.404626 41 H 4.479535 3.740982 4.033409 2.677372 2.146821 42 H 2.758500 4.154249 6.488569 6.216929 7.366929 43 H 3.075843 4.110073 6.089245 6.142228 7.427012 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412595 2.787701 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721374 32 H 11.920406 13.238154 13.615087 12.733350 11.359456 33 H 11.057751 12.182165 12.177369 11.042205 9.794337 34 H 6.994740 8.256926 8.663550 7.911272 6.584025 35 H 8.078765 8.898792 8.693097 7.617507 6.647388 36 H 6.249353 7.317704 7.317626 6.245723 4.958562 37 H 2.924275 4.254500 5.284140 5.303615 4.303890 38 H 1.084380 2.131482 3.384946 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609846 9.729650 9.773457 8.703635 7.437246 43 H 8.496296 9.720392 9.999840 9.115119 7.800428 31 32 33 34 35 31 C 0.000000 32 H 15.024420 0.000000 33 H 13.466172 4.165298 0.000000 34 H 10.051905 5.513872 6.078193 0.000000 35 H 9.798394 7.985819 7.036781 4.190486 0.000000 36 H 8.635305 6.878201 4.878374 3.973539 5.126632 37 H 6.624225 9.745082 9.776401 5.020594 7.487388 38 H 4.583603 11.783131 11.263388 6.933066 8.520462 39 H 2.674758 14.053468 13.154448 9.060908 9.851842 40 H 2.675944 13.200010 11.229117 8.494925 7.712009 41 H 4.597454 10.727455 8.922345 6.146771 5.894438 42 H 11.080971 5.194392 2.573179 4.780665 6.249047 43 H 11.362375 4.810605 3.530623 4.759372 7.313352 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588355 2.281584 0.000000 39 H 8.308014 4.708995 2.455021 0.000000 40 H 6.575946 6.321259 4.955649 4.301348 0.000000 41 H 4.178266 4.774440 4.294951 4.954973 2.477011 42 H 2.494201 7.495642 8.824421 10.685735 8.980923 43 H 3.216652 6.968730 8.502632 10.573006 9.570433 41 42 43 41 H 0.000000 42 H 6.641631 0.000000 43 H 7.199672 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248756 0.0642520 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8923144921 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8581973811 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000025 -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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2105. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1874 1805. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2105. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3339 1232. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001511 -0.000000312 0.000000080 2 9 -0.000000295 -0.000002322 -0.000000111 3 9 -0.000001281 0.000001000 -0.000000066 4 8 0.000001323 0.000000560 0.000000069 5 1 0.000001497 0.000000630 0.000000171 6 7 0.000000263 0.000001797 -0.000000006 7 7 0.000001193 0.000001259 0.000000146 8 7 0.000000473 0.000001673 0.000000041 9 7 0.000000042 -0.000000019 0.000000041 10 7 -0.000001457 -0.000001412 -0.000000152 11 6 0.000001042 0.000001340 0.000000145 12 6 -0.000000058 0.000001978 0.000000201 13 6 0.000000251 0.000001753 0.000000174 14 6 0.000000560 0.000000954 0.000000042 15 6 -0.000000271 -0.000000059 0.000000124 16 6 0.000000071 -0.000000805 -0.000000084 17 6 -0.000000265 -0.000001422 -0.000000184 18 6 -0.000001374 -0.000001137 -0.000000184 19 6 -0.000001880 -0.000000565 -0.000000109 20 6 -0.000001028 0.000000307 -0.000000028 21 6 0.000000033 0.000000616 0.000000032 22 6 0.000000433 0.000000143 0.000000018 23 6 0.000001281 -0.000000629 0.000000045 24 6 0.000000526 -0.000000429 -0.000000008 25 6 0.000000054 -0.000000643 -0.000000024 26 6 0.000000585 -0.000000976 -0.000000010 27 6 0.000000177 -0.000001124 -0.000000039 28 6 -0.000000714 -0.000001046 -0.000000115 29 6 -0.000001231 -0.000000716 -0.000000067 30 6 -0.000000837 -0.000000542 -0.000000090 31 6 -0.000001124 -0.000001227 -0.000000150 32 1 0.000001524 0.000001064 0.000000151 33 1 -0.000000686 0.000002336 0.000000070 34 1 0.000000797 -0.000000960 -0.000000025 35 1 -0.000001792 -0.000001850 -0.000000128 36 1 -0.000000474 0.000001016 0.000000008 37 1 0.000001824 -0.000001021 0.000000063 38 1 0.000001285 -0.000001040 0.000000027 39 1 0.000000582 -0.000001399 -0.000000035 40 1 -0.000001916 -0.000000647 -0.000000157 41 1 -0.000001203 -0.000000288 -0.000000092 42 1 -0.000000309 0.000001983 0.000000082 43 1 0.000000870 0.000002179 0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002336 RMS 0.000000916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000044 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 33 44 65 DE= -1.86D-11 DEPred=-3.29D-11 R= 5.66D-01 Trust test= 5.66D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00127 0.00203 0.00302 0.00441 0.00909 Eigenvalues --- 0.01159 0.01324 0.01491 0.01582 0.01792 Eigenvalues --- 0.01860 0.01921 0.01954 0.02017 0.02077 Eigenvalues --- 0.02097 0.02111 0.02150 0.02162 0.02192 Eigenvalues --- 0.02198 0.02213 0.02228 0.02251 0.02379 Eigenvalues --- 0.02410 0.02524 0.02574 0.02583 0.02677 Eigenvalues --- 0.02769 0.03515 0.04258 0.05163 0.05460 Eigenvalues --- 0.05788 0.05873 0.06501 0.06906 0.07160 Eigenvalues --- 0.07359 0.08203 0.09212 0.10058 0.12044 Eigenvalues --- 0.12982 0.14106 0.15605 0.15819 0.15875 Eigenvalues --- 0.15948 0.15984 0.16002 0.16008 0.16125 Eigenvalues --- 0.16423 0.17531 0.18753 0.19262 0.20428 Eigenvalues --- 0.21961 0.22280 0.22885 0.23329 0.23739 Eigenvalues --- 0.23896 0.24185 0.24451 0.24706 0.24969 Eigenvalues --- 0.25049 0.25214 0.25908 0.26321 0.27639 Eigenvalues --- 0.29609 0.30165 0.30292 0.30954 0.32138 Eigenvalues --- 0.33167 0.34115 0.34367 0.34861 0.34941 Eigenvalues --- 0.34988 0.35240 0.35298 0.35372 0.35419 Eigenvalues --- 0.35429 0.35449 0.35572 0.35747 0.35784 Eigenvalues --- 0.36043 0.36164 0.36797 0.40178 0.42118 Eigenvalues --- 0.42520 0.43428 0.44255 0.45812 0.46547 Eigenvalues --- 0.46608 0.47992 0.48232 0.49108 0.49680 Eigenvalues --- 0.50522 0.50822 0.51528 0.52289 0.53627 Eigenvalues --- 0.54226 0.56100 0.56411 0.57801 0.60311 Eigenvalues --- 0.64176 0.68567 1.28355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-3.37808710D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27015250D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004467 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 -0.00000 -0.00000 3.29316 R2 3.24034 0.00000 0.00000 0.00000 0.00000 3.24035 R3 2.53644 0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 -0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 -0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 0.00000 0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 -0.00000 0.00000 0.00000 0.00000 2.45932 R14 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 -0.00000 0.00000 0.00000 0.00000 2.04127 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 -0.00000 0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 -0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R21 2.96607 -0.00000 0.00000 -0.00000 -0.00000 2.96607 R22 2.77781 -0.00000 0.00000 0.00000 0.00000 2.77782 R23 2.79750 -0.00000 0.00000 0.00000 0.00000 2.79750 R24 2.77886 0.00000 0.00000 0.00000 0.00000 2.77886 R25 2.99257 -0.00000 0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 -0.00000 0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 -0.00000 0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R29 2.55020 -0.00000 0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 0.00000 0.00000 -0.00000 -0.00000 2.52315 R32 2.79137 -0.00000 0.00000 -0.00000 -0.00000 2.79136 R33 2.05064 -0.00000 0.00000 0.00000 0.00000 2.05064 R34 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R36 2.78902 0.00000 0.00000 0.00000 0.00000 2.78902 R37 2.64634 -0.00000 0.00000 0.00000 0.00000 2.64634 R38 2.64533 -0.00000 0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 R41 2.64485 -0.00000 0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 -0.00000 0.00000 0.00000 0.00000 2.04842 R43 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R44 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 R47 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.55370 -0.00000 0.00000 0.00000 0.00000 1.55370 A2 1.86579 0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79392 -0.00000 0.00000 -0.00000 -0.00000 1.79392 A4 1.79324 0.00000 0.00000 -0.00000 -0.00000 1.79324 A5 1.90961 0.00000 0.00000 0.00000 0.00000 1.90961 A6 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A7 2.27783 -0.00000 0.00000 -0.00000 -0.00000 2.27783 A8 1.94999 0.00000 0.00000 0.00000 0.00000 1.94999 A9 2.00108 0.00000 0.00000 0.00000 0.00000 2.00108 A10 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A11 2.12379 -0.00000 0.00000 0.00000 0.00000 2.12379 A12 1.92690 0.00000 0.00000 0.00000 0.00000 1.92690 A13 2.21214 -0.00000 0.00000 -0.00000 -0.00000 2.21214 A14 2.14415 -0.00000 0.00000 0.00000 0.00000 2.14415 A15 1.92600 0.00000 0.00000 0.00000 0.00000 1.92601 A16 1.88853 -0.00000 0.00000 -0.00000 -0.00000 1.88853 A17 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A18 1.96016 -0.00000 0.00000 -0.00000 -0.00000 1.96016 A19 1.87680 0.00000 0.00000 0.00000 0.00000 1.87680 A20 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A21 1.97487 0.00000 0.00000 0.00000 0.00000 1.97487 A22 2.00860 -0.00000 0.00000 -0.00000 -0.00000 2.00859 A23 2.00633 0.00000 0.00000 -0.00000 -0.00000 2.00633 A24 2.11608 0.00000 0.00000 0.00000 0.00000 2.11609 A25 2.10962 -0.00000 0.00000 0.00000 0.00000 2.10962 A26 2.02926 0.00000 0.00000 0.00000 0.00000 2.02926 A27 2.16578 -0.00000 0.00000 0.00000 0.00000 2.16578 A28 1.94794 -0.00000 0.00000 -0.00000 -0.00000 1.94794 A29 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A30 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A31 2.09936 0.00000 0.00000 -0.00000 -0.00000 2.09936 A32 2.08174 -0.00000 0.00000 0.00000 0.00000 2.08174 A33 2.10196 -0.00000 0.00000 -0.00000 -0.00000 2.10196 A34 2.10946 -0.00000 0.00000 -0.00000 -0.00000 2.10946 A35 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A36 2.08154 0.00000 0.00000 -0.00000 -0.00000 2.08154 A37 2.03166 -0.00000 0.00000 -0.00000 -0.00000 2.03166 A38 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 A39 2.17064 0.00000 0.00000 0.00000 0.00000 2.17064 A40 2.13431 0.00000 0.00000 0.00000 0.00000 2.13431 A41 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 A42 2.11820 0.00000 0.00000 0.00000 0.00000 2.11820 A43 2.09611 -0.00000 0.00000 -0.00000 -0.00000 2.09610 A44 2.19267 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2.10186 A63 2.07350 0.00000 0.00000 -0.00000 -0.00000 2.07350 A64 2.08904 0.00000 0.00000 0.00000 0.00000 2.08904 A65 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A66 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A67 2.09603 0.00000 0.00000 -0.00000 -0.00000 2.09603 A68 2.09272 -0.00000 0.00000 0.00000 0.00000 2.09272 A69 2.09443 -0.00000 0.00000 0.00000 0.00000 2.09443 A70 2.08932 -0.00000 0.00000 0.00000 0.00000 2.08932 A71 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A72 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A73 2.10749 0.00000 0.00000 0.00000 0.00000 2.10749 A74 2.07889 -0.00000 0.00000 -0.00000 -0.00000 2.07889 A75 2.09681 -0.00000 0.00000 -0.00000 -0.00000 2.09681 A76 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 A77 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00773 0.00000 0.00000 0.00000 0.00000 0.00774 D2 3.13443 0.00000 0.00000 0.00001 0.00001 3.13444 D3 -0.00873 -0.00000 0.00000 -0.00000 -0.00000 -0.00873 D4 3.12197 0.00000 0.00000 0.00000 0.00000 3.12198 D5 -0.84940 -0.00000 0.00000 -0.00000 -0.00000 -0.84940 D6 1.68805 0.00000 0.00000 -0.00000 -0.00000 1.68805 D7 2.91111 0.00000 0.00000 -0.00000 -0.00000 2.91110 D8 -0.00816 0.00000 0.00000 0.00000 0.00000 -0.00816 D9 3.13411 0.00000 0.00000 0.00000 0.00000 3.13412 D10 0.00732 -0.00000 0.00000 -0.00000 -0.00000 0.00732 D11 -3.13052 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D12 -0.00058 0.00000 0.00000 -0.00000 -0.00000 -0.00058 D13 3.11970 0.00000 0.00000 0.00000 0.00000 3.11971 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13673 -0.00000 0.00000 -0.00000 -0.00000 -3.13673 D16 -0.00450 -0.00000 0.00000 0.00000 0.00000 -0.00450 D17 3.13350 -0.00000 0.00000 0.00000 0.00000 3.13351 D18 -3.12184 -0.00000 0.00000 -0.00000 -0.00000 -3.12184 D19 0.01617 -0.00000 0.00000 -0.00000 -0.00000 0.01617 D20 -0.84256 -0.00000 0.00000 -0.00000 -0.00000 -0.84256 D21 -2.99357 -0.00000 0.00000 -0.00000 -0.00000 -2.99357 D22 1.21627 -0.00000 0.00000 -0.00000 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-2.03000 D59 -0.22249 -0.00000 0.00000 -0.00000 -0.00000 -0.22249 D60 -2.56454 -0.00000 0.00000 -0.00000 -0.00000 -2.56454 D61 2.28300 -0.00000 0.00000 -0.00000 -0.00000 2.28300 D62 -0.05905 -0.00000 0.00000 -0.00000 -0.00000 -0.05905 D63 3.13257 0.00000 0.00000 0.00000 0.00000 3.13257 D64 -0.20337 -0.00000 0.00000 0.00000 0.00000 -0.20337 D65 -0.02615 0.00000 0.00000 0.00000 0.00000 -0.02615 D66 2.92110 -0.00000 0.00000 0.00000 0.00000 2.92110 D67 -2.83580 -0.00000 0.00000 0.00000 0.00000 -2.83580 D68 0.48865 0.00000 0.00000 0.00001 0.00001 0.48866 D69 0.49638 0.00000 0.00000 0.00000 0.00000 0.49639 D70 -2.46235 0.00000 0.00000 0.00001 0.00001 -2.46234 D71 -0.26150 -0.00000 0.00000 -0.00000 -0.00000 -0.26150 D72 2.68491 -0.00000 0.00000 -0.00001 -0.00001 2.68490 D73 2.76703 -0.00000 0.00000 -0.00001 -0.00001 2.76702 D74 -0.25585 -0.00000 0.00000 -0.00000 -0.00000 -0.25585 D75 -0.07126 -0.00000 0.00000 -0.00004 -0.00004 -0.07130 D76 3.05464 -0.00000 0.00000 -0.00003 -0.00003 3.05460 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Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.382300D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695244 5.257340 7.294675 2 9 0 -1.100824 8.022611 3.890954 3 9 0 3.912753 9.708393 3.997465 4 8 0 3.114912 5.640137 4.848039 5 1 0 3.295285 5.419608 3.912560 6 7 0 5.250532 7.453939 0.932568 7 7 0 4.383865 6.031069 2.448340 8 7 0 4.972043 7.081518 3.069435 9 7 0 2.056574 7.510319 8.469263 10 7 0 -0.504517 9.396257 15.391927 11 6 0 4.574740 6.304204 1.169938 12 6 0 5.477683 7.916563 2.150296 13 6 0 4.954534 7.172658 4.519325 14 6 0 3.552124 6.930108 5.046570 15 6 0 2.440532 8.033165 4.940770 16 6 0 1.079862 7.561351 4.598021 17 6 0 0.133621 8.438779 4.214249 18 6 0 0.374029 9.858582 4.381599 19 6 0 1.662457 10.257955 4.341382 20 6 0 2.679043 9.399446 4.452115 21 6 0 3.098822 7.552789 6.298592 22 6 0 2.318422 6.883492 7.359214 23 6 0 1.041542 5.476959 8.864610 24 6 0 1.332550 6.725923 9.338968 25 6 0 0.939172 7.282752 10.647948 26 6 0 0.403008 6.470701 11.655008 27 6 0 0.027870 7.009353 12.875147 28 6 0 0.191260 8.379798 13.107625 29 6 0 0.732523 9.200502 12.112322 30 6 0 1.102149 8.651010 10.894701 31 6 0 -0.193540 8.942234 14.371051 32 1 0 4.213624 5.649986 0.389930 33 1 0 5.989140 8.831512 2.408627 34 1 0 0.850605 6.506668 4.674663 35 1 0 -0.454876 10.488540 4.698903 36 1 0 3.738250 8.328427 6.707340 37 1 0 0.478251 4.686903 9.339024 38 1 0 0.285078 5.404519 11.496174 39 1 0 -0.385083 6.373640 13.649964 40 1 0 0.859669 10.261527 12.294782 41 1 0 1.521899 9.280130 10.119031 42 1 0 5.338621 8.148635 4.802734 43 1 0 5.601553 6.395996 4.935152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200965 0.000000 3 F 5.966642 5.290478 0.000000 4 O 2.854474 4.936053 4.232107 0.000000 5 H 3.745018 5.108998 4.333838 0.977900 0.000000 6 N 7.611933 7.029591 4.033089 4.814733 4.103882 7 N 5.595918 6.010756 4.018015 2.742558 1.924274 8 N 5.649574 6.200021 2.980571 2.947871 2.506855 9 N 2.566346 5.585026 5.317322 4.210810 5.164205 10 N 9.356018 11.598055 12.224708 11.763600 12.729026 11 C 6.848345 6.524483 4.474554 4.012544 3.153013 12 C 6.916859 6.805724 3.011925 4.247660 3.755425 13 C 4.689774 6.146920 2.790627 2.416791 2.488866 14 C 3.361567 4.917208 2.991579 1.376442 1.906189 15 C 3.715041 3.693701 2.421497 2.487965 2.935728 16 C 3.599876 2.338395 3.604959 2.809805 3.156742 17 C 4.695662 1.342226 3.992587 4.137896 4.382069 18 C 5.603842 2.405559 3.562679 5.052255 5.334624 19 C 5.807682 3.582648 2.341822 4.867296 5.124414 20 C 5.119086 4.061769 1.350628 3.805146 4.063248 21 C 2.869024 4.863586 3.256424 2.400542 3.206588 22 C 1.742666 5.001766 4.671543 2.913130 3.869966 23 C 1.714717 5.983922 7.059602 4.523089 5.441088 24 C 2.543112 6.106026 6.639595 4.952190 5.916476 25 C 3.989785 7.096897 7.678206 6.408664 7.374824 26 C 4.706870 8.059185 9.024352 7.374218 8.331600 27 C 6.082052 9.111332 10.059343 8.708562 9.671156 28 C 6.767725 9.313650 9.930241 9.180100 10.146276 29 C 6.299609 8.505262 8.730562 8.433373 9.386107 30 C 4.982865 7.368884 7.522594 7.048312 8.000131 31 C 8.198844 10.559418 11.183020 10.608367 11.574144 32 H 7.360157 6.791897 5.438335 4.591513 3.647649 33 H 7.421975 7.288292 2.757663 4.939310 4.599974 34 H 3.023028 2.592365 4.481784 2.430642 2.781899 35 H 6.223062 2.674105 4.491863 6.022677 6.354220 36 H 3.735025 5.607333 3.046011 3.327529 4.058108 37 H 2.446597 6.580417 8.095890 5.294298 6.157845 38 H 4.434278 8.161770 9.376246 7.229189 8.159214 39 H 6.779645 9.923188 11.079834 9.500625 10.453340 40 H 7.123282 8.915189 8.858485 9.049715 9.981886 41 H 4.918320 6.873788 6.585831 6.600802 7.521223 42 H 5.276699 6.504896 2.261505 3.352535 3.523524 43 H 4.703524 6.975534 3.834486 2.600441 2.705162 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185738 6.622384 6.151583 0.000000 10 N 15.683311 14.239284 13.681906 7.618348 0.000000 11 C 1.354596 1.321116 2.090491 7.815115 15.415078 12 C 1.322301 2.200080 1.340816 7.197108 14.605376 13 C 3.609925 2.432666 1.452858 4.910621 12.367664 14 C 4.481518 2.872432 2.438885 3.779965 11.382646 15 C 4.929227 3.741275 3.288780 3.587625 10.943401 16 C 5.553519 4.228396 4.209025 3.992879 11.062800 17 C 6.158093 5.194235 5.153938 4.760770 11.236747 18 C 6.438819 5.870786 5.529519 5.005426 11.054995 19 C 5.688304 5.371800 4.760353 4.974357 11.293930 20 C 4.773339 4.274049 3.541531 4.482604 11.393618 21 C 5.782200 4.334905 3.762779 2.408298 9.953450 22 C 7.086921 5.395309 5.048081 1.301417 8.877356 23 C 9.194636 7.255803 7.183836 2.306760 7.768981 24 C 9.303125 7.567965 7.258057 1.376907 6.866136 25 C 10.630416 8.981436 8.587107 2.459074 5.390406 26 C 11.808300 10.040081 9.744806 3.736851 4.831879 27 C 13.042202 11.342400 10.981896 4.876312 3.509264 28 C 13.216862 11.692511 11.194046 5.074425 2.595252 29 C 12.183996 10.806023 10.209673 4.228677 3.510613 30 C 10.857539 9.432644 8.869847 2.845146 4.833406 31 C 14.575519 13.098799 12.564714 6.476457 1.159755 32 H 2.150321 2.100299 3.131170 8.566756 16.166487 33 H 2.149884 3.228152 2.129233 7.344517 14.527649 34 H 5.853200 4.203170 4.460208 4.106173 11.182389 35 H 7.479690 6.953237 6.611688 5.421512 10.748781 36 H 6.033218 4.881983 4.038736 2.569378 9.724370 37 H 10.054833 8.033812 8.076887 3.349518 7.731849 38 H 11.850975 9.952683 9.787231 4.090816 5.633323 39 H 13.952037 12.179351 11.880551 5.838955 3.490690 40 H 12.500485 11.281363 10.589198 4.861720 3.493137 41 H 10.081109 8.808333 8.150717 2.477870 5.650069 42 H 3.933007 3.307388 2.068199 4.962128 12.158529 43 H 4.154893 2.792878 2.084976 5.128210 12.475168 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057805 3.615145 1.517752 0.000000 15 C 4.665118 4.126091 2.690407 1.569575 0.000000 16 C 5.054340 5.045628 3.894914 2.590703 1.480375 17 C 5.792044 5.752530 4.993729 3.828186 2.452385 18 C 6.371369 5.898934 5.311702 4.372463 2.813406 19 C 5.845648 4.983866 4.515362 3.891362 2.431945 20 C 4.893555 3.915316 3.184487 2.685754 1.470508 21 C 5.480911 4.795797 2.598837 1.469957 1.583599 22 C 6.613145 6.179077 3.885572 2.621548 2.680584 23 C 8.507396 8.409103 6.088382 4.795006 4.887522 24 C 8.799016 8.383122 6.045435 4.836618 4.720238 25 C 10.198411 9.654527 7.327706 6.190905 5.948872 26 C 11.285733 10.871172 8.492767 7.334809 7.188448 27 C 12.577090 12.064241 9.701466 8.585643 8.356044 28 C 12.885316 12.174724 9.894688 8.853113 8.478024 29 C 11.953532 11.108870 8.921386 7.939123 7.463988 30 C 10.589495 9.805576 7.594196 6.569971 6.133702 31 C 14.281634 13.511536 11.255690 10.248150 9.833358 32 H 1.080193 3.135937 4.463113 4.874484 5.434477 33 H 3.149947 1.079563 2.877021 4.063635 4.431899 34 H 5.117937 5.456197 4.160517 2.759677 2.220107 35 H 7.433660 6.950232 6.347364 5.370229 3.804045 36 H 5.954832 4.895091 2.757274 2.179012 2.211791 37 H 9.280671 9.332890 7.031756 5.736360 5.864525 38 H 11.217922 10.982665 8.579426 7.389072 7.384380 39 H 13.429658 12.999807 10.607474 9.477850 9.305277 40 H 12.378381 11.390149 9.314868 8.419278 7.845140 41 H 9.912731 9.000459 6.897907 5.947627 5.404923 42 H 4.145196 2.666200 1.086451 2.176198 2.903671 43 H 3.903794 3.175357 1.093047 2.120814 3.559833 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770731 2.379685 1.349504 0.000000 20 C 2.440750 2.731049 2.351354 1.335195 0.000000 21 C 2.639737 3.731203 4.051671 3.634795 2.644963 22 C 3.101244 4.133168 4.636595 4.574342 3.861515 23 C 4.748677 5.587714 6.304092 6.610828 6.126778 24 C 4.820619 5.534803 5.942038 6.128617 5.730802 25 C 6.057973 6.586183 6.798634 7.010546 6.774650 26 C 7.172776 7.701350 8.023781 8.331784 8.101823 27 C 8.361950 8.778702 8.965394 9.276337 9.148154 28 C 8.594930 8.893758 8.852329 9.085093 9.063475 29 C 7.698842 7.957290 7.766960 7.897499 7.906154 30 C 6.390308 6.753631 6.664000 6.770688 6.674853 31 C 9.951909 10.174533 10.047437 10.284459 10.336636 32 H 5.584068 6.248936 6.956161 6.584512 5.737137 33 H 5.523384 6.140164 6.039616 4.948785 3.931302 34 H 1.082030 2.111658 3.398284 3.852575 3.429413 35 H 3.306665 2.186947 1.088400 2.159650 3.326932 36 H 3.479175 4.384179 4.366741 3.691850 2.712018 37 H 5.576872 6.360713 7.164719 7.577295 7.136766 38 H 7.271046 7.890254 8.394270 8.754659 8.444481 39 H 9.246317 9.672981 9.930945 10.292231 10.156022 40 H 8.159630 8.315321 7.938304 7.993813 8.096958 41 H 5.799236 6.123858 5.879654 5.861495 5.785079 42 H 4.303933 5.246191 5.267679 4.263363 2.959868 43 H 4.681603 5.881407 6.294675 5.548313 4.218425 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863528 3.588525 2.540013 1.475885 0.000000 26 C 6.093400 4.721552 3.030111 2.508631 1.400382 27 C 7.278540 5.973942 4.411368 3.779827 2.421907 28 C 7.449885 6.309356 5.210818 4.270904 2.795155 29 C 6.489513 5.520475 4.950545 3.764979 2.421746 30 C 5.130011 4.135591 3.768228 2.485830 1.399849 31 C 8.828069 7.727498 6.622269 5.706386 4.230651 32 H 6.306800 7.326953 9.050538 9.462742 10.891047 33 H 5.012075 6.463533 8.798378 8.610862 9.787096 34 H 2.964117 3.082741 4.318843 4.694260 6.024142 35 H 4.879181 5.269232 6.686428 6.235573 6.900115 36 H 1.085153 2.128071 4.478494 3.909075 4.945368 37 H 4.932031 3.482942 1.080072 2.210754 2.943496 38 H 6.288647 4.841103 2.739090 2.738037 2.162195 39 H 8.220137 6.866034 5.073353 4.653929 3.404737 40 H 6.950206 6.156209 5.889928 4.632596 3.404626 41 H 4.479525 3.740977 4.033413 2.677372 2.146821 42 H 2.758500 4.154248 6.488572 6.216922 7.366914 43 H 3.075842 4.110071 6.089250 6.142217 7.426990 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412594 2.787701 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454822 3.721375 32 H 11.920417 13.238166 13.615103 12.733369 11.359473 33 H 11.057751 12.182161 12.177356 11.042185 9.794320 34 H 6.994773 8.256968 8.663613 7.911349 6.584098 35 H 8.078761 8.898806 8.693151 7.617593 6.647462 36 H 6.249352 7.317698 7.317610 6.245697 4.958536 37 H 2.924274 4.254501 5.284145 5.303622 4.303896 38 H 1.084380 2.131482 3.384946 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871461 3.406662 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609843 9.729640 9.773432 8.703599 7.437213 43 H 8.496288 9.720374 9.999803 9.115068 7.800382 31 32 33 34 35 31 C 0.000000 32 H 15.024437 0.000000 33 H 13.466156 4.165298 0.000000 34 H 10.051972 5.513868 6.078187 0.000000 35 H 9.798459 7.985847 7.036793 4.190486 0.000000 36 H 8.635287 6.878204 4.878374 3.973546 5.126618 37 H 6.624231 9.745092 9.776405 5.020603 7.487352 38 H 4.583603 11.783139 11.263396 6.933077 8.520427 39 H 2.674758 14.053479 13.154448 9.060940 9.851840 40 H 2.675944 13.200031 11.229090 8.495013 7.712129 41 H 4.597454 10.727475 8.922321 6.146858 5.894546 42 H 11.080942 5.194391 2.573178 4.780664 6.249044 43 H 11.362333 4.810604 3.530622 4.759371 7.313349 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588365 2.281574 0.000000 39 H 8.308013 4.708994 2.455020 0.000000 40 H 6.575911 6.321267 4.955649 4.301348 0.000000 41 H 4.178227 4.774447 4.294951 4.954972 2.477011 42 H 2.494201 7.495646 8.824432 10.685732 8.980874 43 H 3.216651 6.968739 8.502643 10.572997 9.570369 41 42 43 41 H 0.000000 42 H 6.641585 0.000000 43 H 7.199612 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248739 0.0642517 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8911309668 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8570138847 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000005 -0.000009 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2548. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1874 1805. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2548. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2705 1730. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001505 -0.000000283 0.000000104 2 9 -0.000000059 -0.000002205 -0.000000159 3 9 -0.000001284 0.000001077 -0.000000004 4 8 0.000001369 0.000000559 -0.000000053 5 1 0.000001566 0.000000576 0.000000289 6 7 0.000000384 0.000001748 0.000000186 7 7 0.000001162 0.000001278 0.000000091 8 7 0.000000479 0.000001742 0.000000217 9 7 -0.000000057 0.000000090 -0.000000070 10 7 -0.000001498 -0.000001343 -0.000000101 11 6 0.000000945 0.000001289 0.000000118 12 6 -0.000000153 0.000002095 -0.000000040 13 6 0.000000564 0.000001780 0.000000049 14 6 0.000000306 0.000000509 0.000000152 15 6 0.000000006 0.000000485 -0.000000276 16 6 0.000000071 -0.000000756 0.000000036 17 6 -0.000000753 -0.000001627 0.000000029 18 6 -0.000001423 -0.000001336 -0.000000096 19 6 -0.000001292 -0.000000312 -0.000000134 20 6 -0.000001453 0.000000037 -0.000000071 21 6 0.000000108 0.000000588 -0.000000021 22 6 0.000000501 0.000000115 0.000000065 23 6 0.000001354 -0.000000707 0.000000060 24 6 0.000000459 -0.000000539 0.000000048 25 6 0.000000108 -0.000000660 -0.000000045 26 6 0.000000584 -0.000001022 -0.000000015 27 6 0.000000165 -0.000001245 0.000000024 28 6 -0.000000729 -0.000001023 -0.000000077 29 6 -0.000001202 -0.000000631 -0.000000206 30 6 -0.000000820 -0.000000473 -0.000000056 31 6 -0.000001105 -0.000001329 -0.000000204 32 1 0.000001445 0.000001088 0.000000178 33 1 -0.000000665 0.000002298 0.000000120 34 1 0.000000781 -0.000000954 0.000000023 35 1 -0.000001922 -0.000001792 -0.000000286 36 1 -0.000000497 0.000000982 0.000000046 37 1 0.000001853 -0.000000970 0.000000058 38 1 0.000001309 -0.000001014 0.000000055 39 1 0.000000617 -0.000001393 -0.000000054 40 1 -0.000001970 -0.000000636 -0.000000179 41 1 -0.000001266 -0.000000291 -0.000000068 42 1 -0.000000282 0.000001992 0.000000083 43 1 0.000000787 0.000002213 0.000000181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002298 RMS 0.000000921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000071 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 33 44 66 DE= -9.09D-13 DEPred=-1.38D-11 R= 6.58D-02 Trust test= 6.58D-02 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00189 0.00214 0.00293 0.00390 0.00918 Eigenvalues --- 0.01167 0.01339 0.01494 0.01578 0.01787 Eigenvalues --- 0.01857 0.01909 0.01952 0.02019 0.02079 Eigenvalues --- 0.02098 0.02121 0.02150 0.02162 0.02195 Eigenvalues --- 0.02199 0.02213 0.02229 0.02256 0.02380 Eigenvalues --- 0.02421 0.02523 0.02568 0.02578 0.02707 Eigenvalues --- 0.02783 0.03511 0.04121 0.05157 0.05480 Eigenvalues --- 0.05772 0.05850 0.06492 0.06886 0.07159 Eigenvalues --- 0.07373 0.08216 0.09215 0.10076 0.12107 Eigenvalues --- 0.12969 0.14053 0.15583 0.15817 0.15883 Eigenvalues --- 0.15944 0.15984 0.16002 0.16008 0.16124 Eigenvalues --- 0.16405 0.17505 0.18796 0.19301 0.20422 Eigenvalues --- 0.21962 0.22356 0.22866 0.23318 0.23726 Eigenvalues --- 0.23897 0.24177 0.24394 0.24683 0.24962 Eigenvalues --- 0.25048 0.25227 0.25929 0.26356 0.27746 Eigenvalues --- 0.29543 0.29963 0.30248 0.30867 0.32117 Eigenvalues --- 0.33162 0.33877 0.34357 0.34829 0.34930 Eigenvalues --- 0.34993 0.35238 0.35299 0.35371 0.35419 Eigenvalues --- 0.35431 0.35441 0.35566 0.35733 0.35776 Eigenvalues --- 0.36045 0.36153 0.36648 0.40107 0.42110 Eigenvalues --- 0.42516 0.43429 0.43915 0.45821 0.46497 Eigenvalues --- 0.46603 0.47957 0.48094 0.49044 0.49611 Eigenvalues --- 0.50511 0.50635 0.51524 0.52241 0.53747 Eigenvalues --- 0.54184 0.56327 0.56365 0.57771 0.60216 Eigenvalues --- 0.64172 0.68176 1.28369 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-8.79639074D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89312971D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007695 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24035 -0.00000 0.00000 0.00000 0.00000 3.24035 R3 2.53644 -0.00000 0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 0.00000 0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 0.00000 0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 -0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 -0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 0.00000 0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R15 2.19162 0.00000 0.00000 0.00000 0.00000 2.19162 R16 2.04127 -0.00000 0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 0.00000 0.00000 0.00000 0.00000 2.86814 R19 2.05309 -0.00000 0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 0.00000 0.00000 0.00000 0.00000 2.96607 R22 2.77782 -0.00000 0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 0.00000 0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 -0.00000 0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 0.00000 0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R27 2.04474 -0.00000 0.00000 0.00000 0.00000 2.04474 R28 2.73954 0.00000 0.00000 -0.00000 -0.00000 2.73954 R29 2.55019 0.00000 0.00000 0.00000 0.00000 2.55019 R30 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R31 2.52315 -0.00000 0.00000 -0.00000 -0.00000 2.52315 R32 2.79136 0.00000 0.00000 0.00000 0.00000 2.79137 R33 2.05064 -0.00000 0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R35 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R36 2.78902 -0.00000 0.00000 -0.00000 -0.00000 2.78902 R37 2.64634 0.00000 0.00000 -0.00000 -0.00000 2.64634 R38 2.64533 0.00000 0.00000 0.00000 0.00000 2.64533 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 R41 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R42 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R44 2.71270 -0.00000 0.00000 0.00000 0.00000 2.71270 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 R47 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.55370 0.00000 0.00000 0.00000 0.00000 1.55370 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79392 0.00000 0.00000 0.00000 0.00000 1.79392 A4 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A5 1.90961 0.00000 0.00000 -0.00000 -0.00000 1.90961 A6 2.09550 -0.00000 0.00000 -0.00000 -0.00000 2.09550 A7 2.27783 0.00000 0.00000 0.00000 0.00000 2.27783 A8 1.94999 -0.00000 0.00000 -0.00000 -0.00000 1.94999 A9 2.00108 -0.00000 0.00000 -0.00000 -0.00000 2.00108 A10 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A11 2.12379 -0.00000 0.00000 0.00000 0.00000 2.12379 A12 1.92690 -0.00000 0.00000 -0.00000 -0.00000 1.92690 A13 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A14 2.14415 -0.00000 0.00000 -0.00000 -0.00000 2.14415 A15 1.92601 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A16 1.88853 0.00000 0.00000 0.00000 0.00000 1.88853 A17 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A18 1.96016 0.00000 0.00000 0.00000 0.00000 1.96016 A19 1.87680 0.00000 0.00000 -0.00000 -0.00000 1.87680 A20 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A21 1.97487 -0.00000 0.00000 0.00000 0.00000 1.97487 A22 2.00859 0.00000 0.00000 0.00000 0.00000 2.00860 A23 2.00633 -0.00000 0.00000 0.00000 0.00000 2.00633 A24 2.11609 -0.00000 0.00000 -0.00000 -0.00000 2.11608 A25 2.10962 0.00000 0.00000 -0.00000 -0.00000 2.10962 A26 2.02926 -0.00000 0.00000 -0.00000 -0.00000 2.02926 A27 2.16578 0.00000 0.00000 0.00000 0.00000 2.16578 A28 1.94794 -0.00000 0.00000 0.00000 0.00000 1.94794 A29 2.07592 -0.00000 0.00000 -0.00001 -0.00001 2.07592 A30 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A31 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A32 2.08174 0.00000 0.00000 -0.00000 -0.00000 2.08174 A33 2.10196 0.00000 0.00000 0.00000 0.00000 2.10196 A34 2.10946 0.00000 0.00000 0.00000 0.00000 2.10946 A35 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A36 2.08154 -0.00000 0.00000 -0.00000 -0.00000 2.08154 A37 2.03166 0.00000 0.00000 0.00000 0.00000 2.03166 A38 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 A39 2.17064 0.00000 0.00000 -0.00000 -0.00000 2.17064 A40 2.13431 -0.00000 0.00000 -0.00000 -0.00000 2.13431 A41 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 A42 2.11820 -0.00000 0.00000 -0.00000 -0.00000 2.11820 A43 2.09610 0.00000 0.00000 0.00000 0.00000 2.09610 A44 2.19267 -0.00000 0.00000 -0.00000 -0.00000 2.19267 A45 2.02851 0.00000 0.00000 0.00000 0.00000 2.02851 A46 2.13351 0.00000 0.00000 -0.00001 -0.00001 2.13351 A47 1.92954 -0.00000 0.00000 0.00000 0.00000 1.92954 A48 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A49 1.99225 0.00000 0.00000 0.00000 0.00000 1.99225 A50 2.19586 -0.00000 0.00000 -0.00000 -0.00000 2.19586 A51 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A52 1.93209 0.00000 0.00000 -0.00000 -0.00000 1.93209 A53 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A54 2.24820 -0.00000 0.00000 -0.00000 -0.00000 2.24820 A55 1.99670 0.00000 0.00000 0.00000 0.00000 1.99670 A56 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A57 2.20879 -0.00000 0.00000 -0.00000 -0.00000 2.20879 A58 2.11891 -0.00000 0.00000 -0.00000 -0.00000 2.11891 A59 2.08757 0.00000 0.00000 0.00000 0.00000 2.08757 A60 2.07671 0.00000 0.00000 0.00000 0.00000 2.07671 A61 2.10775 0.00000 0.00000 -0.00000 -0.00000 2.10775 A62 2.10186 0.00000 0.00000 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2.44943 -0.00000 0.00000 0.00001 0.00001 2.44944 D42 -0.10031 -0.00000 0.00000 0.00001 0.00001 -0.10031 D43 0.07800 0.00000 0.00000 -0.00001 -0.00001 0.07800 D44 2.67106 -0.00000 0.00000 -0.00000 -0.00000 2.67106 D45 -2.39295 0.00000 0.00000 -0.00001 -0.00001 -2.39296 D46 0.20011 -0.00000 0.00000 -0.00000 -0.00000 0.20010 D47 -2.89969 -0.00000 0.00000 0.00000 0.00000 -2.89969 D48 0.25883 -0.00000 0.00000 0.00000 0.00000 0.25883 D49 -0.27818 0.00000 0.00000 0.00000 0.00000 -0.27818 D50 2.88034 0.00000 0.00000 0.00001 0.00001 2.88034 D51 2.27672 0.00000 0.00000 0.00000 0.00000 2.27672 D52 -0.84795 0.00000 0.00000 0.00001 0.00001 -0.84794 D53 0.06503 -0.00000 0.00000 -0.00000 -0.00000 0.06503 D54 3.09161 0.00000 0.00000 -0.00000 -0.00000 3.09161 D55 -2.50838 -0.00000 0.00000 -0.00001 -0.00001 -2.50838 D56 0.51820 -0.00000 0.00000 -0.00000 -0.00000 0.51820 D57 1.22660 0.00000 0.00000 -0.00000 -0.00000 1.22660 D58 -2.03000 0.00000 0.00000 -0.00000 -0.00000 -2.03000 D59 -0.22249 0.00000 0.00000 0.00000 0.00000 -0.22249 D60 -2.56454 0.00000 0.00000 0.00000 0.00000 -2.56454 D61 2.28300 0.00000 0.00000 0.00000 0.00000 2.28300 D62 -0.05905 0.00000 0.00000 0.00000 0.00000 -0.05905 D63 3.13257 -0.00000 0.00000 -0.00000 -0.00000 3.13257 D64 -0.20337 0.00000 0.00000 0.00000 0.00000 -0.20337 D65 -0.02615 -0.00000 0.00000 -0.00000 -0.00000 -0.02615 D66 2.92110 0.00000 0.00000 -0.00000 -0.00000 2.92110 D67 -2.83580 0.00000 0.00000 -0.00000 -0.00000 -2.83580 D68 0.48866 -0.00000 0.00000 -0.00000 -0.00000 0.48865 D69 0.49639 -0.00000 0.00000 -0.00000 -0.00000 0.49639 D70 -2.46234 -0.00000 0.00000 -0.00001 -0.00001 -2.46235 D71 -0.26150 0.00000 0.00000 0.00000 0.00000 -0.26150 D72 2.68490 0.00000 0.00000 0.00000 0.00000 2.68490 D73 2.76702 0.00000 0.00000 0.00000 0.00000 2.76702 D74 -0.25585 0.00000 0.00000 0.00000 0.00000 -0.25585 D75 -0.07130 0.00000 0.00000 0.00006 0.00006 -0.07124 D76 3.05460 0.00000 0.00000 0.00005 0.00005 3.05466 D77 1.26037 0.00000 0.00000 0.00006 0.00006 1.26043 D78 -1.89691 0.00000 0.00000 0.00005 0.00005 -1.89686 D79 -2.68655 0.00000 0.00000 0.00006 0.00006 -2.68650 D80 0.43935 0.00000 0.00000 0.00005 0.00005 0.43940 D81 0.00837 -0.00000 0.00000 -0.00000 -0.00000 0.00837 D82 3.13966 -0.00000 0.00000 -0.00001 -0.00001 3.13965 D83 -3.12118 0.00000 0.00000 0.00001 0.00001 -3.12118 D84 0.01010 0.00000 0.00000 0.00000 0.00000 0.01011 D85 -2.95288 0.00000 0.00000 0.00006 0.00006 -2.95282 D86 0.18924 0.00000 0.00000 0.00006 0.00006 0.18930 D87 0.19945 0.00000 0.00000 0.00007 0.00007 0.19952 D88 -2.94162 0.00000 0.00000 0.00007 0.00007 -2.94155 D89 -3.13220 0.00000 0.00000 0.00000 0.00000 -3.13219 D90 0.02199 0.00000 0.00000 0.00001 0.00001 0.02199 D91 0.00888 -0.00000 0.00000 0.00000 0.00000 0.00888 D92 -3.12013 0.00000 0.00000 0.00001 0.00001 -3.12012 D93 3.13416 -0.00000 0.00000 -0.00001 -0.00001 3.13415 D94 -0.00643 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D95 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D96 3.13567 0.00000 0.00000 -0.00000 -0.00000 3.13567 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D99 3.12443 0.00000 0.00000 -0.00000 -0.00000 3.12443 D100 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D101 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D104 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D105 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00091 0.00000 0.00000 0.00000 0.00000 0.00092 D110 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 0.00000 0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000427 0.000006 NO RMS Displacement 0.000077 0.000004 NO Predicted change in Energy=-4.338513D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695320 5.257307 7.294700 2 9 0 -1.100815 8.022698 3.891054 3 9 0 3.912801 9.708377 3.997478 4 8 0 3.114896 5.640130 4.848024 5 1 0 3.295254 5.419606 3.912542 6 7 0 5.250482 7.453934 0.932539 7 7 0 4.383815 6.031065 2.448311 8 7 0 4.972022 7.081496 3.069406 9 7 0 2.056595 7.510309 8.469261 10 7 0 -0.504642 9.396282 15.391864 11 6 0 4.574672 6.304209 1.169908 12 6 0 5.477662 7.916541 2.150268 13 6 0 4.954541 7.172620 4.519298 14 6 0 3.552135 6.930090 5.046564 15 6 0 2.440563 8.033171 4.940795 16 6 0 1.079876 7.561389 4.598073 17 6 0 0.133645 8.438838 4.214326 18 6 0 0.374087 9.858635 4.381678 19 6 0 1.662522 10.257983 4.341438 20 6 0 2.679092 9.399451 4.452147 21 6 0 3.098867 7.552766 6.298599 22 6 0 2.318465 6.883472 7.359223 23 6 0 1.041605 5.476932 8.864628 24 6 0 1.332582 6.725909 9.338971 25 6 0 0.939177 7.282746 10.647940 26 6 0 0.403092 6.470681 11.655030 27 6 0 0.027922 7.009341 12.875156 28 6 0 0.191199 8.379807 13.107588 29 6 0 0.732385 9.200525 12.112254 30 6 0 1.102044 8.651025 10.894647 31 6 0 -0.193636 8.942251 14.371000 32 1 0 4.213530 5.650006 0.389900 33 1 0 5.989140 8.831479 2.408600 34 1 0 0.850598 6.506710 4.674718 35 1 0 -0.454800 10.488609 4.698998 36 1 0 3.738317 8.328386 6.707347 37 1 0 0.478323 4.686872 9.339049 38 1 0 0.285253 5.404484 11.496231 39 1 0 -0.384969 6.373618 13.649998 40 1 0 0.859443 10.261566 12.294679 41 1 0 1.521734 9.280155 10.118953 42 1 0 5.338651 8.148586 4.802712 43 1 0 5.601553 6.395941 4.935105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201016 0.000000 3 F 5.966651 5.290480 0.000000 4 O 2.854465 4.936055 4.232105 0.000000 5 H 3.745013 5.109009 4.333836 0.977900 0.000000 6 N 7.611927 7.029600 4.033082 4.814731 4.103879 7 N 5.595909 6.010763 4.018009 2.742555 1.924271 8 N 5.649562 6.200026 2.980566 2.947870 2.506852 9 N 2.566346 5.584958 5.317316 4.210811 5.164205 10 N 9.356015 11.597879 12.224698 11.763600 12.729022 11 C 6.848339 6.524492 4.474549 4.012541 3.153010 12 C 6.916850 6.805730 3.011918 4.247658 3.755423 13 C 4.689755 6.146923 2.790624 2.416791 2.488864 14 C 3.361559 4.917209 2.991579 1.376442 1.906189 15 C 3.715061 3.693701 2.421497 2.487967 2.935733 16 C 3.599911 2.338396 3.604960 2.809807 3.156752 17 C 4.695708 1.342226 3.992589 4.137897 4.382078 18 C 5.603889 2.405558 3.562679 5.052256 5.334630 19 C 5.807718 3.582649 2.341821 4.867297 5.124417 20 C 5.119109 4.061769 1.350629 3.805146 4.063249 21 C 2.869023 4.863583 3.256426 2.400542 3.206589 22 C 1.742666 5.001751 4.671545 2.913129 3.869966 23 C 1.714717 5.983923 7.059607 4.523083 5.441083 24 C 2.543111 6.105971 6.639593 4.952187 5.916472 25 C 3.989784 7.096802 7.678201 6.408663 7.374820 26 C 4.706868 8.059145 9.024347 7.374214 8.331596 27 C 6.082050 9.111259 10.059337 8.708559 9.671152 28 C 6.767722 9.313503 9.930233 9.180100 10.146272 29 C 6.299606 8.505059 8.730553 8.433374 9.386103 30 C 4.982863 7.368698 7.522586 7.048313 8.000127 31 C 8.198841 10.559253 11.183011 10.608367 11.574141 32 H 7.360153 6.791907 5.438330 4.591510 3.647646 33 H 7.421965 7.288296 2.757656 4.939309 4.599972 34 H 3.023056 2.592366 4.481787 2.430646 2.781915 35 H 6.223119 2.674103 4.491863 6.022681 6.354228 36 H 3.735016 5.607330 3.046016 3.327530 4.058108 37 H 2.446598 6.580430 8.095896 5.294291 6.157839 38 H 4.434277 8.161798 9.376241 7.229181 8.159208 39 H 6.779643 9.923150 11.079828 9.500621 10.453336 40 H 7.123278 8.914935 8.858474 9.049719 9.981883 41 H 4.918317 6.873550 6.585820 6.600805 7.521220 42 H 5.276681 6.504898 2.261504 3.352536 3.523523 43 H 4.703491 6.975537 3.834483 2.600441 2.705158 6 7 8 9 10 6 N 0.000000 7 N 2.252383 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185736 6.622383 6.151588 0.000000 10 N 15.683311 14.239286 13.681924 7.618350 0.000000 11 C 1.354596 1.321116 2.090492 7.815110 15.415070 12 C 1.322301 2.200080 1.340816 7.197111 14.605392 13 C 3.609925 2.432666 1.452857 4.910635 12.367702 14 C 4.481517 2.872431 2.438884 3.779967 11.382653 15 C 4.929226 3.741275 3.288779 3.587602 10.943361 16 C 5.553525 4.228402 4.209029 3.992829 11.062706 17 C 6.158098 5.194239 5.153941 4.760712 11.236613 18 C 6.438817 5.870785 5.529517 5.005377 11.054870 19 C 5.688298 5.371797 4.760349 4.974327 11.293850 20 C 4.773334 4.274046 3.541527 4.482585 11.393577 21 C 5.782198 4.334904 3.762778 2.408299 9.953456 22 C 7.086918 5.395306 5.048080 1.301417 8.877357 23 C 9.194630 7.255795 7.183829 2.306760 7.768976 24 C 9.303120 7.567960 7.258058 1.376907 6.866135 25 C 10.630412 8.981434 8.587113 2.459074 5.390405 26 C 11.808293 10.040075 9.744801 3.736847 4.831879 27 C 13.042197 11.342396 10.981897 4.876310 3.509264 28 C 13.216860 11.692511 11.194060 5.074427 2.595252 29 C 12.183998 10.806027 10.209696 4.228683 3.510612 30 C 10.857539 9.432646 8.869867 2.845153 4.833405 31 C 14.575518 13.098801 12.564730 6.476459 1.159756 32 H 2.150321 2.100299 3.131171 8.566748 16.166467 33 H 2.149884 3.228152 2.129233 7.344523 14.527676 34 H 5.853214 4.203183 4.460218 4.106117 11.182287 35 H 7.479687 6.953236 6.611686 5.421462 10.748630 36 H 6.033217 4.881981 4.038734 2.569393 9.724399 37 H 10.054826 8.033803 8.076879 3.349518 7.731839 38 H 11.850963 9.952672 9.787213 4.090806 5.633324 39 H 13.952030 12.179345 11.880546 5.838950 3.490690 40 H 12.500490 11.281370 10.589231 4.861729 3.493136 41 H 10.081113 8.808339 8.150748 2.477884 5.650069 42 H 3.933008 3.307388 2.068199 4.962144 12.158576 43 H 4.154893 2.792878 2.084976 5.128236 12.475234 11 12 13 14 15 11 C 0.000000 12 C 2.091916 0.000000 13 C 3.480927 2.537593 0.000000 14 C 4.057804 3.615145 1.517752 0.000000 15 C 4.665118 4.126089 2.690407 1.569576 0.000000 16 C 5.054346 5.045632 3.894917 2.590704 1.480374 17 C 5.792050 5.752533 4.993731 3.828187 2.452385 18 C 6.371367 5.898931 5.311701 4.372464 2.813406 19 C 5.845643 4.983860 4.515361 3.891364 2.431946 20 C 4.893551 3.915311 3.184486 2.685755 1.470508 21 C 5.480910 4.795795 2.598837 1.469956 1.583599 22 C 6.613141 6.179075 3.885573 2.621547 2.680581 23 C 8.507389 8.409098 6.088376 4.795002 4.887526 24 C 8.799009 8.383123 6.045443 4.836617 4.720223 25 C 10.198404 9.654531 7.327723 6.190907 5.948848 26 C 11.285725 10.871167 8.492766 7.334804 7.188436 27 C 12.577082 12.064241 9.701474 8.585640 8.356025 28 C 12.885308 12.174735 9.894718 8.853117 8.477989 29 C 11.953525 11.108890 8.921434 7.939133 7.463941 30 C 10.589488 9.805594 7.594241 6.569980 6.133656 31 C 14.281627 13.511550 11.255725 10.248156 9.833321 32 H 1.080193 3.135938 4.463113 4.874482 5.434476 33 H 3.149948 1.079563 2.877022 4.063635 4.431896 34 H 5.117951 5.456207 4.160521 2.759678 2.220106 35 H 7.433658 6.950228 6.347365 5.370232 3.804046 36 H 5.954831 4.895090 2.757273 2.179012 2.211792 37 H 9.280664 9.332884 7.031747 5.736355 5.864533 38 H 11.217913 10.982649 8.579402 7.389059 7.384382 39 H 13.429650 12.999802 10.607472 9.477844 9.305266 40 H 12.378374 11.390179 9.314933 8.419293 7.845081 41 H 9.912723 9.000486 6.897970 5.947643 5.404862 42 H 4.145197 2.666201 1.086451 2.176198 2.903671 43 H 3.903794 3.175357 1.093047 2.120814 3.559833 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770733 2.379687 1.349505 0.000000 20 C 2.440750 2.731050 2.351353 1.335195 0.000000 21 C 2.639732 3.731200 4.051671 3.634798 2.644965 22 C 3.101230 4.133157 4.636591 4.574343 3.861515 23 C 4.748676 5.587718 6.304106 6.610843 6.126787 24 C 4.820581 5.534760 5.942007 6.128601 5.730791 25 C 6.057914 6.586108 6.798571 7.010508 6.774628 26 C 7.172749 7.701320 8.023760 8.331774 8.101814 27 C 8.361906 8.778646 8.965349 9.276311 9.148137 28 C 8.594848 8.893645 8.852225 9.085028 9.063440 29 C 7.698729 7.957131 7.766807 7.897402 7.906104 30 C 6.390199 6.753482 6.663859 6.770599 6.674806 31 C 9.951820 10.174408 10.047320 10.284386 10.336597 32 H 5.584074 6.248942 6.956160 6.584507 5.737132 33 H 5.523386 6.140165 6.039611 4.948777 3.931297 34 H 1.082030 2.111659 3.398284 3.852576 3.429413 35 H 3.306665 2.186947 1.088400 2.159651 3.326932 36 H 3.479171 4.384178 4.366743 3.691855 2.712023 37 H 5.576878 6.360726 7.164742 7.577316 7.136778 38 H 7.271055 7.890275 8.394297 8.754678 8.444486 39 H 9.246292 9.672953 9.930925 10.292221 10.156013 40 H 8.159491 8.315121 7.938105 7.993685 8.096893 41 H 5.799096 6.123661 5.879461 5.861369 5.785015 42 H 4.303934 5.246192 5.267678 4.263362 2.959868 43 H 4.681604 5.881408 6.294674 5.548312 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889206 2.423834 0.000000 24 C 3.612107 2.217249 1.367337 0.000000 25 C 4.863531 3.588525 2.540011 1.475884 0.000000 26 C 6.093395 4.721547 3.030112 2.508630 1.400381 27 C 7.278538 5.973939 4.411368 3.779825 2.421906 28 C 7.449890 6.309356 5.210814 4.270903 2.795154 29 C 6.489524 5.520479 4.950539 3.764978 2.421746 30 C 5.130022 4.135595 3.768222 2.485830 1.399849 31 C 8.828074 7.727499 6.622264 5.706385 4.230650 32 H 6.306798 7.326948 9.050529 9.462732 10.891033 33 H 5.012073 6.463533 8.798374 8.610865 9.787105 34 H 2.964108 3.082719 4.318828 4.694211 6.024073 35 H 4.879184 5.269232 6.686450 6.235543 6.900046 36 H 1.085153 2.128074 4.478494 3.909084 4.945383 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288634 4.841094 2.739096 2.738034 2.162194 39 H 8.220132 6.866029 5.073354 4.653928 3.404737 40 H 6.950222 6.156216 5.889920 4.632596 3.404626 41 H 4.479544 3.740986 4.033405 2.677373 2.146821 42 H 2.758499 4.154249 6.488568 6.216932 7.366935 43 H 3.075841 4.110073 6.089241 6.142232 7.427021 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399594 0.000000 29 C 2.787388 2.424784 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721374 32 H 11.920407 13.238154 13.615085 12.733347 11.359453 33 H 11.057747 12.182164 12.177375 11.042218 9.794349 34 H 6.994735 8.256914 8.663521 7.911230 6.583983 35 H 8.078744 8.898758 8.693028 7.617409 6.647296 36 H 6.249349 7.317703 7.317635 6.245740 4.958580 37 H 2.924278 4.254501 5.284136 5.303609 4.303884 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406544 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871012 3.393065 2.145382 1.083350 42 H 8.609842 9.729650 9.773469 8.703658 7.437268 43 H 8.496292 9.720393 9.999856 9.115149 7.800457 31 32 33 34 35 31 C 0.000000 32 H 15.024418 0.000000 33 H 13.466180 4.165299 0.000000 34 H 10.051874 5.513884 6.078195 0.000000 35 H 9.798319 7.985844 7.036787 4.190486 0.000000 36 H 8.635315 6.878203 4.878374 3.973538 5.126623 37 H 6.624221 9.745084 9.776400 5.020596 7.487385 38 H 4.583604 11.783133 11.263377 6.933077 8.520468 39 H 2.674758 14.053469 13.154443 9.060905 9.851823 40 H 2.675944 13.200006 11.229136 8.494871 7.711884 41 H 4.597454 10.727451 8.922363 6.146716 5.894315 42 H 11.080986 5.194392 2.573179 4.780666 6.249043 43 H 11.362395 4.810605 3.530623 4.759374 7.313350 36 37 38 39 40 36 H 0.000000 37 H 5.551039 0.000000 38 H 6.588343 2.281595 0.000000 39 H 8.308009 4.708998 2.455021 0.000000 40 H 6.575970 6.321251 4.955649 4.301348 0.000000 41 H 4.178296 4.774432 4.294951 4.954973 2.477011 42 H 2.494200 7.495640 8.824405 10.685729 8.980956 43 H 3.216649 6.968724 8.502611 10.572998 9.570475 41 42 43 41 H 0.000000 42 H 6.641665 0.000000 43 H 7.199714 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248763 0.0642521 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8927744832 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8586573584 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000010 0.000025 -0.000015 Rot= 1.000000 -0.000001 0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3317 2666. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 1805 1312. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001467 -0.000000436 0.000000081 2 9 -0.000000221 -0.000002300 -0.000000044 3 9 -0.000001284 0.000000959 -0.000000073 4 8 0.000001391 0.000000560 0.000000119 5 1 0.000001503 0.000000674 0.000000114 6 7 0.000000355 0.000002076 -0.000000112 7 7 0.000001061 0.000001151 0.000000286 8 7 0.000000622 0.000001581 -0.000000157 9 7 0.000000090 -0.000000050 0.000000112 10 7 -0.000001451 -0.000001422 -0.000000183 11 6 0.000001177 0.000001504 0.000000561 12 6 -0.000000174 0.000001754 -0.000000045 13 6 0.000000129 0.000001768 0.000000016 14 6 0.000000433 0.000000784 0.000000164 15 6 -0.000000224 0.000000128 -0.000000025 16 6 -0.000000003 -0.000000785 -0.000000046 17 6 -0.000000360 -0.000001559 -0.000000221 18 6 -0.000001455 -0.000001196 -0.000000214 19 6 -0.000001783 -0.000000294 -0.000000164 20 6 -0.000000997 0.000000128 0.000000111 21 6 0.000000104 0.000000593 0.000000144 22 6 0.000000354 0.000000150 0.000000033 23 6 0.000001369 -0.000000575 -0.000000071 24 6 0.000000511 -0.000000381 0.000000024 25 6 0.000000038 -0.000000576 -0.000000040 26 6 0.000000653 -0.000000947 -0.000000093 27 6 0.000000149 -0.000001075 0.000000017 28 6 -0.000000697 -0.000001139 -0.000000205 29 6 -0.000001225 -0.000000671 -0.000000043 30 6 -0.000000872 -0.000000706 -0.000000147 31 6 -0.000001179 -0.000001163 0.000000013 32 1 0.000001515 0.000001096 0.000000154 33 1 -0.000000662 0.000002296 0.000000055 34 1 0.000000822 -0.000000973 -0.000000037 35 1 -0.000001814 -0.000001843 -0.000000168 36 1 -0.000000504 0.000001066 0.000000007 37 1 0.000001832 -0.000001005 0.000000062 38 1 0.000001283 -0.000001043 0.000000022 39 1 0.000000556 -0.000001376 -0.000000023 40 1 -0.000001906 -0.000000652 -0.000000119 41 1 -0.000001165 -0.000000289 -0.000000109 42 1 -0.000000305 0.000002046 0.000000091 43 1 0.000000868 0.000002141 0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002300 RMS 0.000000918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000317 RMS 0.000000067 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 23 33 44 67 DE= 6.37D-11 DEPred=-4.34D-11 R=-1.47D+00 Trust test=-1.47D+00 RLast= 1.91D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00126 0.00203 0.00300 0.00424 0.00915 Eigenvalues --- 0.01143 0.01346 0.01492 0.01582 0.01791 Eigenvalues --- 0.01855 0.01918 0.01953 0.02013 0.02078 Eigenvalues --- 0.02099 0.02121 0.02150 0.02163 0.02196 Eigenvalues --- 0.02199 0.02213 0.02232 0.02254 0.02386 Eigenvalues --- 0.02411 0.02525 0.02576 0.02582 0.02699 Eigenvalues --- 0.02773 0.03523 0.04426 0.05145 0.05496 Eigenvalues --- 0.05775 0.05867 0.06506 0.06913 0.07151 Eigenvalues --- 0.07372 0.08213 0.09225 0.10098 0.12104 Eigenvalues --- 0.12991 0.14092 0.15609 0.15817 0.15884 Eigenvalues --- 0.15947 0.15983 0.16002 0.16008 0.16127 Eigenvalues --- 0.16407 0.17534 0.18755 0.19312 0.20421 Eigenvalues --- 0.21962 0.22337 0.22866 0.23312 0.23728 Eigenvalues --- 0.23895 0.24187 0.24475 0.24717 0.24965 Eigenvalues --- 0.25049 0.25218 0.25923 0.26402 0.27744 Eigenvalues --- 0.29573 0.30184 0.30425 0.31041 0.32116 Eigenvalues --- 0.33175 0.34071 0.34388 0.34883 0.34962 Eigenvalues --- 0.35001 0.35249 0.35302 0.35374 0.35419 Eigenvalues --- 0.35430 0.35442 0.35566 0.35769 0.35803 Eigenvalues --- 0.36055 0.36180 0.36725 0.40239 0.42119 Eigenvalues --- 0.42522 0.43473 0.44140 0.45818 0.46583 Eigenvalues --- 0.46641 0.48014 0.48400 0.49172 0.49665 Eigenvalues --- 0.50486 0.50851 0.51540 0.52285 0.53747 Eigenvalues --- 0.54281 0.56316 0.56411 0.57818 0.60337 Eigenvalues --- 0.64185 0.68558 1.28362 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-5.17669932D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58429 0.41571 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003245 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 -0.00000 0.00000 0.00000 3.29316 R2 3.24035 -0.00000 -0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 0.00000 0.00000 -0.00000 0.00000 2.53644 R4 2.55232 0.00000 -0.00000 0.00000 0.00000 2.55232 R5 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 -0.00000 0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 0.00000 0.00000 0.00000 0.00000 2.55982 R8 2.49879 -0.00000 -0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 -0.00000 -0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 0.00000 -0.00000 0.00000 -0.00000 2.53378 R12 2.74550 0.00000 0.00000 -0.00000 0.00000 2.74550 R13 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R14 2.60198 -0.00000 -0.00000 0.00000 -0.00000 2.60198 R15 2.19162 -0.00000 -0.00000 0.00000 -0.00000 2.19162 R16 2.04127 -0.00000 0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 0.00000 -0.00000 0.00000 0.00000 2.86814 R19 2.05309 0.00000 0.00000 -0.00000 0.00000 2.05309 R20 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R21 2.96607 -0.00000 -0.00000 0.00000 0.00000 2.96607 R22 2.77781 0.00000 0.00000 -0.00000 0.00000 2.77781 R23 2.79750 -0.00000 0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 -0.00000 0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 0.00000 0.00000 0.00000 0.00000 2.99257 R26 2.54414 -0.00000 -0.00000 0.00000 -0.00000 2.54414 R27 2.04474 0.00000 -0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 0.00000 0.00000 -0.00000 0.00000 2.73954 R29 2.55019 0.00000 -0.00000 0.00000 0.00000 2.55019 R30 2.05678 -0.00000 -0.00000 0.00000 -0.00000 2.05678 R31 2.52315 0.00000 0.00000 0.00000 0.00000 2.52315 R32 2.79137 0.00000 -0.00000 0.00000 -0.00000 2.79137 R33 2.05064 0.00000 0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 0.00000 0.00000 -0.00000 0.00000 2.58389 R35 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R36 2.78902 0.00000 0.00000 -0.00000 0.00000 2.78902 R37 2.64634 -0.00000 0.00000 -0.00000 0.00000 2.64634 R38 2.64533 -0.00000 -0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04918 0.00000 -0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 -0.00000 -0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 0.00000 0.00000 -0.00000 0.00000 2.04842 R43 2.64369 -0.00000 -0.00000 0.00000 -0.00000 2.64369 R44 2.71270 0.00000 -0.00000 0.00000 0.00000 2.71270 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.55370 -0.00000 -0.00000 -0.00000 -0.00000 1.55370 A2 1.86579 -0.00000 -0.00000 0.00000 -0.00000 1.86579 A3 1.79392 -0.00000 -0.00000 -0.00000 -0.00000 1.79392 A4 1.79324 -0.00000 -0.00000 -0.00000 -0.00000 1.79324 A5 1.90961 0.00000 0.00000 0.00000 0.00000 1.90961 A6 2.09550 -0.00000 0.00000 -0.00000 -0.00000 2.09550 A7 2.27783 0.00000 -0.00000 0.00000 0.00000 2.27783 A8 1.94999 -0.00000 0.00000 -0.00000 0.00000 1.94999 A9 2.00108 0.00000 0.00000 0.00000 0.00000 2.00108 A10 2.15832 -0.00000 -0.00000 -0.00000 -0.00000 2.15832 A11 2.12379 -0.00000 -0.00000 -0.00000 -0.00000 2.12379 A12 1.92690 0.00000 0.00000 0.00000 0.00000 1.92690 A13 2.21214 -0.00000 -0.00000 0.00000 -0.00000 2.21214 A14 2.14415 -0.00000 0.00000 -0.00000 -0.00000 2.14415 A15 1.92600 0.00000 0.00000 0.00000 0.00000 1.92601 A16 1.88853 -0.00000 -0.00000 0.00000 0.00000 1.88853 A17 1.90492 -0.00000 -0.00000 -0.00000 -0.00000 1.90492 A18 1.96016 -0.00000 -0.00000 0.00000 -0.00000 1.96016 A19 1.87680 -0.00000 0.00000 -0.00000 -0.00000 1.87680 A20 1.90688 0.00000 -0.00000 0.00000 -0.00000 1.90688 A21 1.97487 0.00000 -0.00000 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0.00000 -0.00000 0.02199 D91 0.00888 0.00000 -0.00000 0.00000 -0.00000 0.00888 D92 -3.12012 -0.00000 -0.00000 0.00000 -0.00000 -3.12012 D93 3.13415 0.00000 0.00000 -0.00000 0.00000 3.13415 D94 -0.00644 -0.00000 0.00000 -0.00000 0.00000 -0.00644 D95 -0.00693 0.00000 0.00000 -0.00000 0.00000 -0.00693 D96 3.13567 -0.00000 0.00000 -0.00000 0.00000 3.13567 D97 -0.00477 -0.00000 -0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D99 3.12443 -0.00000 0.00000 -0.00000 0.00000 3.12443 D100 -0.01088 -0.00000 0.00000 -0.00000 0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13395 0.00000 0.00000 -0.00000 0.00000 3.13395 D104 -0.00421 0.00000 0.00000 -0.00000 0.00000 -0.00421 D105 0.00330 0.00000 -0.00000 0.00000 0.00000 0.00330 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14146 0.00000 -0.00000 0.00000 0.00000 3.14146 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00092 -0.00000 -0.00000 -0.00000 -0.00000 0.00091 D110 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D111 -3.13895 -0.00000 -0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 -0.00000 0.00000 -0.00000 0.00163 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 0.000032 0.000004 NO Predicted change in Energy=-2.035239D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695288 5.257321 7.294690 2 9 0 -1.100817 8.022661 3.891008 3 9 0 3.912783 9.708384 3.997477 4 8 0 3.114903 5.640133 4.848031 5 1 0 3.295268 5.419607 3.912551 6 7 0 5.250498 7.453937 0.932551 7 7 0 4.383835 6.031066 2.448324 8 7 0 4.972031 7.081505 3.069418 9 7 0 2.056587 7.510314 8.469263 10 7 0 -0.504591 9.396270 15.391891 11 6 0 4.574697 6.304207 1.169921 12 6 0 5.477668 7.916551 2.150279 13 6 0 4.954538 7.172636 4.519310 14 6 0 3.552131 6.930097 5.046568 15 6 0 2.440551 8.033169 4.940785 16 6 0 1.079871 7.561373 4.598052 17 6 0 0.133637 8.438813 4.214290 18 6 0 0.374065 9.858612 4.381638 19 6 0 1.662497 10.257972 4.341410 20 6 0 2.679072 9.399449 4.452134 21 6 0 3.098848 7.552776 6.298597 22 6 0 2.318448 6.883481 7.359220 23 6 0 1.041579 5.476944 8.864621 24 6 0 1.332570 6.725915 9.338970 25 6 0 0.939176 7.282749 10.647944 26 6 0 0.403058 6.470689 11.655021 27 6 0 0.027900 7.009345 12.875153 28 6 0 0.191224 8.379803 13.107604 29 6 0 0.732443 9.200515 12.112283 30 6 0 1.102088 8.651018 10.894671 31 6 0 -0.193597 8.942242 14.371022 32 1 0 4.213565 5.649998 0.389914 33 1 0 5.989137 8.831494 2.408611 34 1 0 0.850602 6.506693 4.674697 35 1 0 -0.454832 10.488581 4.698947 36 1 0 3.738290 8.328403 6.707345 37 1 0 0.478292 4.686886 9.339038 38 1 0 0.285181 5.404498 11.496207 39 1 0 -0.385017 6.373626 13.649984 40 1 0 0.859537 10.261549 12.294724 41 1 0 1.521803 9.280144 10.118987 42 1 0 5.338640 8.148606 4.802722 43 1 0 5.601553 6.395963 4.935125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200995 0.000000 3 F 5.966645 5.290480 0.000000 4 O 2.854468 4.936053 4.232106 0.000000 5 H 3.745015 5.109003 4.333838 0.977900 0.000000 6 N 7.611928 7.029588 4.033085 4.814731 4.103879 7 N 5.595912 6.010756 4.018013 2.742556 1.924272 8 N 5.649567 6.200021 2.980569 2.947870 2.506853 9 N 2.566346 5.584990 5.317316 4.210810 5.164205 10 N 9.356017 11.597957 12.224700 11.763600 12.729024 11 C 6.848340 6.524481 4.474552 4.012541 3.153010 12 C 6.916853 6.805722 3.011920 4.247658 3.755423 13 C 4.689763 6.146920 2.790624 2.416791 2.488865 14 C 3.361562 4.917208 2.991578 1.376442 1.906189 15 C 3.715053 3.693701 2.421496 2.487966 2.935731 16 C 3.599896 2.338396 3.604960 2.809806 3.156748 17 C 4.695690 1.342226 3.992589 4.137896 4.382073 18 C 5.603872 2.405558 3.562679 5.052255 5.334627 19 C 5.807705 3.582650 2.341821 4.867297 5.124416 20 C 5.119099 4.061769 1.350629 3.805146 4.063249 21 C 2.869024 4.863585 3.256423 2.400542 3.206589 22 C 1.742666 5.001759 4.671542 2.913129 3.869966 23 C 1.714717 5.983925 7.059603 4.523085 5.441084 24 C 2.543111 6.105998 6.639592 4.952188 5.916473 25 C 3.989784 7.096846 7.678201 6.408663 7.374822 26 C 4.706869 8.059166 9.024347 7.374215 8.331597 27 C 6.082051 9.111293 10.059337 8.708560 9.671153 28 C 6.767723 9.313569 9.930235 9.180100 10.146273 29 C 6.299608 8.505148 8.730555 8.433374 9.386105 30 C 4.982864 7.368780 7.522587 7.048312 8.000129 31 C 8.198842 10.559326 11.183013 10.608367 11.574142 32 H 7.360152 6.791895 5.438333 4.591510 3.647646 33 H 7.421968 7.288289 2.757658 4.939309 4.599972 34 H 3.023042 2.592366 4.481786 2.430644 2.781909 35 H 6.223100 2.674103 4.491863 6.022680 6.354224 36 H 3.735020 5.607333 3.046011 3.327529 4.058108 37 H 2.446597 6.580426 8.095891 5.294293 6.157841 38 H 4.434277 8.161790 9.376241 7.229184 8.159210 39 H 6.779644 9.923170 11.079828 9.500622 10.453337 40 H 7.123280 8.915046 8.858477 9.049718 9.981885 41 H 4.918318 6.873654 6.585823 6.600804 7.521222 42 H 5.276689 6.504897 2.261502 3.352535 3.523523 43 H 4.703505 6.975535 3.834483 2.600441 2.705158 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185736 6.622383 6.151586 0.000000 10 N 15.683310 14.239285 13.681917 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815111 15.415072 12 C 1.322301 2.200080 1.340816 7.197109 14.605385 13 C 3.609925 2.432666 1.452858 4.910629 12.367687 14 C 4.481517 2.872431 2.438885 3.779966 11.382650 15 C 4.929224 3.741274 3.288779 3.587612 10.943378 16 C 5.553518 4.228398 4.209026 3.992851 11.062746 17 C 6.158089 5.194234 5.153937 4.760739 11.236673 18 C 6.438809 5.870781 5.529515 5.005404 11.054930 19 C 5.688294 5.371796 4.760349 4.974344 11.293889 20 C 4.773333 4.274046 3.541529 4.482593 11.393595 21 C 5.782198 4.334904 3.762778 2.408299 9.953454 22 C 7.086918 5.395307 5.048080 1.301417 8.877357 23 C 9.194630 7.255797 7.183832 2.306760 7.768978 24 C 9.303121 7.567961 7.258058 1.376907 6.866135 25 C 10.630412 8.981434 8.587111 2.459074 5.390406 26 C 11.808295 10.040076 9.744803 3.736849 4.831879 27 C 13.042198 11.342397 10.981897 4.876311 3.509264 28 C 13.216860 11.692511 11.194055 5.074426 2.595252 29 C 12.183996 10.806025 10.209687 4.228680 3.510613 30 C 10.857538 9.432645 8.869859 2.845150 4.833406 31 C 14.575518 13.098800 12.564724 6.476458 1.159756 32 H 2.150321 2.100299 3.131170 8.566750 16.166474 33 H 2.149884 3.228152 2.129233 7.344520 14.527665 34 H 5.853206 4.203177 4.460214 4.106140 11.182328 35 H 7.479678 6.953232 6.611684 5.421492 10.748706 36 H 6.033217 4.881982 4.038735 2.569387 9.724388 37 H 10.054827 8.033806 8.076882 3.349518 7.731843 38 H 11.850966 9.952675 9.787220 4.090811 5.633324 39 H 13.952032 12.179346 11.880548 5.838952 3.490690 40 H 12.500487 11.281367 10.589218 4.861726 3.493136 41 H 10.081111 8.808337 8.150736 2.477879 5.650069 42 H 3.933008 3.307388 2.068199 4.962138 12.158558 43 H 4.154894 2.792877 2.084976 5.128225 12.475208 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057803 3.615145 1.517752 0.000000 15 C 4.665116 4.126088 2.690407 1.569576 0.000000 16 C 5.054340 5.045627 3.894915 2.590704 1.480374 17 C 5.792041 5.752527 4.993729 3.828186 2.452385 18 C 6.371360 5.898926 5.311700 4.372464 2.813406 19 C 5.845640 4.983858 4.515361 3.891364 2.431947 20 C 4.893550 3.915311 3.184487 2.685755 1.470507 21 C 5.480909 4.795795 2.598837 1.469956 1.583599 22 C 6.613141 6.179075 3.885573 2.621547 2.680582 23 C 8.507390 8.409099 6.088378 4.795003 4.887525 24 C 8.799011 8.383122 6.045440 4.836617 4.720230 25 C 10.198406 9.654529 7.327716 6.190906 5.948859 26 C 11.285726 10.871169 8.492767 7.334806 7.188442 27 C 12.577084 12.064241 9.701471 8.585641 8.356033 28 C 12.885310 12.174730 9.894707 8.853115 8.478005 29 C 11.953527 11.108882 8.921415 7.939129 7.463961 30 C 10.589490 9.805586 7.594223 6.569976 6.133676 31 C 14.281629 13.511545 11.255712 10.248154 9.833337 32 H 1.080193 3.135937 4.463112 4.874482 5.434474 33 H 3.149947 1.079563 2.877022 4.063634 4.431895 34 H 5.117943 5.456201 4.160519 2.759677 2.220106 35 H 7.433651 6.950222 6.347365 5.370232 3.804047 36 H 5.954830 4.895090 2.757274 2.179012 2.211792 37 H 9.280665 9.332886 7.031751 5.736357 5.864529 38 H 11.217915 10.982655 8.579412 7.389064 7.384382 39 H 13.429652 12.999804 10.607473 9.477846 9.305271 40 H 12.378376 11.390167 9.314907 8.419287 7.845106 41 H 9.912726 9.000475 6.897945 5.947637 5.404888 42 H 4.145197 2.666202 1.086451 2.176198 2.903671 43 H 3.903794 3.175358 1.093047 2.120813 3.559833 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770733 2.379687 1.349505 0.000000 20 C 2.440750 2.731049 2.351353 1.335196 0.000000 21 C 2.639735 3.731203 4.051674 3.634800 2.644964 22 C 3.101236 4.133163 4.636597 4.574346 3.861515 23 C 4.748676 5.587719 6.304104 6.610840 6.126783 24 C 4.820597 5.534781 5.942026 6.128612 5.730796 25 C 6.057939 6.586143 6.798604 7.010529 6.774638 26 C 7.172760 7.701336 8.023776 8.331783 8.101819 27 C 8.361925 8.778673 8.965375 9.276327 9.148145 28 C 8.594883 8.893696 8.852276 9.085060 9.063456 29 C 7.698777 7.957201 7.766879 7.897448 7.906126 30 C 6.390245 6.753548 6.663925 6.770641 6.674827 31 C 9.951858 10.174465 10.047376 10.284422 10.336615 32 H 5.584068 6.248932 6.956152 6.584504 5.737131 33 H 5.523382 6.140160 6.039607 4.948775 3.931296 34 H 1.082030 2.111658 3.398284 3.852577 3.429413 35 H 3.306665 2.186947 1.088400 2.159651 3.326932 36 H 3.479173 4.384180 4.366745 3.691856 2.712021 37 H 5.576875 6.360722 7.164736 7.577310 7.136772 38 H 7.271052 7.890269 8.394292 8.754674 8.444484 39 H 9.246303 9.672968 9.930940 10.292230 10.156017 40 H 8.159550 8.315209 7.938197 7.993744 8.096921 41 H 5.799155 6.123747 5.879549 5.861427 5.785043 42 H 4.303934 5.246191 5.267679 4.263362 2.959868 43 H 4.681603 5.881407 6.294674 5.548313 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540012 1.475885 0.000000 26 C 6.093397 4.721549 3.030111 2.508630 1.400382 27 C 7.278539 5.973941 4.411368 3.779826 2.421907 28 C 7.449888 6.309357 5.210816 4.270903 2.795154 29 C 6.489520 5.520477 4.950541 3.764978 2.421746 30 C 5.130018 4.135593 3.768224 2.485830 1.399849 31 C 8.828073 7.727499 6.622266 5.706386 4.230651 32 H 6.306797 7.326948 9.050530 9.462734 10.891037 33 H 5.012073 6.463532 8.798375 8.610863 9.787100 34 H 2.964111 3.082727 4.318833 4.694230 6.024100 35 H 4.879187 5.269239 6.686448 6.235565 6.900086 36 H 1.085153 2.128073 4.478494 3.909080 4.945377 37 H 4.932031 3.482942 1.080072 2.210753 2.943493 38 H 6.288639 4.841098 2.739094 2.738035 2.162194 39 H 8.220134 6.866031 5.073353 4.653928 3.404737 40 H 6.950216 6.156213 5.889923 4.632596 3.404626 41 H 4.479537 3.740983 4.033408 2.677372 2.146821 42 H 2.758500 4.154249 6.488570 6.216928 7.366927 43 H 3.075842 4.110072 6.089245 6.142226 7.427009 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920409 13.238157 13.615091 12.733355 11.359460 33 H 11.057748 12.182162 12.177368 11.042204 9.794337 34 H 6.994749 8.256935 8.663558 7.911278 6.584030 35 H 8.078762 8.898790 8.693092 7.617499 6.647378 36 H 6.249350 7.317702 7.317625 6.245723 4.958562 37 H 2.924276 4.254501 5.284139 5.303614 4.303889 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609842 9.729646 9.773454 8.703635 7.437246 43 H 8.496291 9.720386 9.999835 9.115117 7.800426 31 32 33 34 35 31 C 0.000000 32 H 15.024424 0.000000 33 H 13.466171 4.165298 0.000000 34 H 10.051914 5.513874 6.078190 0.000000 35 H 9.798390 7.985836 7.036783 4.190486 0.000000 36 H 8.635304 6.878203 4.878374 3.973541 5.126626 37 H 6.624225 9.745085 9.776401 5.020597 7.487378 38 H 4.583604 11.783133 11.263384 6.933075 8.520461 39 H 2.674758 14.053471 13.154445 9.060918 9.851842 40 H 2.675944 13.200015 11.229118 8.494930 7.711999 41 H 4.597454 10.727460 8.922346 6.146774 5.894424 42 H 11.080969 5.194392 2.573179 4.780665 6.249045 43 H 11.362371 4.810604 3.530623 4.759372 7.313350 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588352 2.281587 0.000000 39 H 8.308011 4.708996 2.455021 0.000000 40 H 6.575946 6.321257 4.955649 4.301348 0.000000 41 H 4.178268 4.774438 4.294951 4.954973 2.477011 42 H 2.494201 7.495642 8.824416 10.685731 8.980923 43 H 3.216650 6.968731 8.502624 10.572998 9.570432 41 42 43 41 H 0.000000 42 H 6.641633 0.000000 43 H 7.199673 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248754 0.0642520 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8921212411 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8580041340 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000004 -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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1312. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1874 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1124. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 1805 1312. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001524 -0.000000302 0.000000094 2 9 -0.000000190 -0.000002283 -0.000000122 3 9 -0.000001278 0.000001037 -0.000000032 4 8 0.000001358 0.000000537 0.000000124 5 1 0.000001519 0.000000624 0.000000117 6 7 0.000000288 0.000001797 0.000000098 7 7 0.000001172 0.000001280 0.000000140 8 7 0.000000472 0.000001694 0.000000112 9 7 -0.000000017 -0.000000012 0.000000005 10 7 -0.000001461 -0.000001411 -0.000000184 11 6 0.000001030 0.000001330 0.000000137 12 6 -0.000000073 0.000001974 0.000000102 13 6 0.000000332 0.000001724 0.000000115 14 6 0.000000487 0.000000864 0.000000077 15 6 -0.000000229 0.000000077 -0.000000007 16 6 0.000000097 -0.000000813 -0.000000041 17 6 -0.000000452 -0.000001431 -0.000000112 18 6 -0.000001364 -0.000001262 -0.000000139 19 6 -0.000001729 -0.000000450 -0.000000121 20 6 -0.000001155 0.000000239 -0.000000079 21 6 0.000000062 0.000000585 0.000000023 22 6 0.000000457 0.000000125 0.000000035 23 6 0.000001328 -0.000000653 0.000000046 24 6 0.000000500 -0.000000437 0.000000004 25 6 0.000000072 -0.000000652 -0.000000019 26 6 0.000000585 -0.000000953 -0.000000026 27 6 0.000000189 -0.000001174 -0.000000047 28 6 -0.000000711 -0.000001063 -0.000000133 29 6 -0.000001221 -0.000000706 -0.000000137 30 6 -0.000000831 -0.000000544 -0.000000078 31 6 -0.000001148 -0.000001204 -0.000000062 32 1 0.000001487 0.000001076 0.000000143 33 1 -0.000000670 0.000002326 0.000000070 34 1 0.000000786 -0.000000966 0.000000006 35 1 -0.000001829 -0.000001824 -0.000000207 36 1 -0.000000486 0.000001030 0.000000018 37 1 0.000001829 -0.000001010 0.000000072 38 1 0.000001308 -0.000001048 0.000000037 39 1 0.000000593 -0.000001396 -0.000000019 40 1 -0.000001950 -0.000000626 -0.000000153 41 1 -0.000001226 -0.000000284 -0.000000095 42 1 -0.000000304 0.000002002 0.000000079 43 1 0.000000849 0.000002183 0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002326 RMS 0.000000916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000014 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 33 44 68 DE= -7.37D-11 DEPred=-2.04D-11 R= 3.62D+00 Trust test= 3.62D+00 RLast= 8.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00183 0.00205 0.00299 0.00394 0.00908 Eigenvalues --- 0.01152 0.01346 0.01493 0.01579 0.01786 Eigenvalues --- 0.01855 0.01912 0.01955 0.02015 0.02078 Eigenvalues --- 0.02098 0.02118 0.02150 0.02163 0.02195 Eigenvalues --- 0.02199 0.02213 0.02229 0.02252 0.02387 Eigenvalues --- 0.02418 0.02524 0.02571 0.02582 0.02690 Eigenvalues --- 0.02779 0.03518 0.04251 0.05144 0.05479 Eigenvalues --- 0.05774 0.05861 0.06498 0.06910 0.07183 Eigenvalues --- 0.07365 0.08211 0.09215 0.10114 0.12088 Eigenvalues --- 0.12980 0.14066 0.15588 0.15819 0.15878 Eigenvalues --- 0.15939 0.15983 0.16002 0.16009 0.16125 Eigenvalues --- 0.16415 0.17527 0.18771 0.19364 0.20434 Eigenvalues --- 0.21964 0.22283 0.22877 0.23367 0.23725 Eigenvalues --- 0.23896 0.24192 0.24406 0.24705 0.24962 Eigenvalues --- 0.25053 0.25228 0.25920 0.26362 0.27717 Eigenvalues --- 0.29608 0.30030 0.30288 0.30883 0.32127 Eigenvalues --- 0.33189 0.34055 0.34356 0.34869 0.34938 Eigenvalues --- 0.34991 0.35238 0.35301 0.35375 0.35420 Eigenvalues --- 0.35429 0.35447 0.35568 0.35767 0.35784 Eigenvalues --- 0.36055 0.36171 0.36771 0.40125 0.42117 Eigenvalues --- 0.42520 0.43463 0.44142 0.45819 0.46500 Eigenvalues --- 0.46607 0.47966 0.48131 0.49113 0.49656 Eigenvalues --- 0.50488 0.50700 0.51531 0.52267 0.53725 Eigenvalues --- 0.54256 0.56269 0.56378 0.57796 0.60262 Eigenvalues --- 0.64182 0.68499 1.28358 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-4.97523177D-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= 1.82653915D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002189 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24034 -0.00000 0.00000 0.00000 0.00000 3.24035 R3 2.53644 0.00000 0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 0.00000 0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 -0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 0.00000 0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 -0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R14 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 -0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 0.00000 0.00000 0.00000 0.00000 2.04127 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 -0.00000 0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 -0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 -0.00000 0.00000 -0.00000 -0.00000 2.96607 R22 2.77781 -0.00000 0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 -0.00000 0.00000 0.00000 0.00000 2.79750 R24 2.77886 0.00000 0.00000 0.00000 0.00000 2.77886 R25 2.99257 -0.00000 0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R27 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R28 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R29 2.55019 -0.00000 0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 -0.00000 0.00000 -0.00000 -0.00000 2.52315 R32 2.79137 0.00000 0.00000 0.00000 0.00000 2.79137 R33 2.05064 -0.00000 0.00000 0.00000 0.00000 2.05064 R34 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R35 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R36 2.78902 -0.00000 0.00000 -0.00000 -0.00000 2.78902 R37 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R38 2.64533 -0.00000 0.00000 0.00000 0.00000 2.64533 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R41 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R42 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R43 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R44 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R47 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.55370 0.00000 0.00000 0.00000 0.00000 1.55370 A2 1.86579 -0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79392 -0.00000 0.00000 0.00000 0.00000 1.79392 A4 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A5 1.90961 -0.00000 0.00000 -0.00000 -0.00000 1.90961 A6 2.09550 -0.00000 0.00000 0.00000 0.00000 2.09550 A7 2.27783 0.00000 0.00000 -0.00000 -0.00000 2.27783 A8 1.94999 0.00000 0.00000 -0.00000 -0.00000 1.94999 A9 2.00108 -0.00000 0.00000 -0.00000 -0.00000 2.00108 A10 2.15832 -0.00000 0.00000 0.00000 0.00000 2.15832 A11 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A12 1.92690 0.00000 0.00000 -0.00000 -0.00000 1.92690 A13 2.21214 -0.00000 0.00000 0.00000 0.00000 2.21214 A14 2.14415 -0.00000 0.00000 0.00000 0.00000 2.14415 A15 1.92601 0.00000 0.00000 0.00000 0.00000 1.92601 A16 1.88853 -0.00000 0.00000 0.00000 0.00000 1.88853 A17 1.90492 -0.00000 0.00000 0.00000 0.00000 1.90492 A18 1.96016 -0.00000 0.00000 -0.00000 -0.00000 1.96016 A19 1.87680 -0.00000 0.00000 0.00000 0.00000 1.87680 A20 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A21 1.97487 -0.00000 0.00000 0.00000 0.00000 1.97487 A22 2.00860 0.00000 0.00000 0.00000 0.00000 2.00860 A23 2.00633 0.00000 0.00000 0.00000 0.00000 2.00633 A24 2.11608 -0.00000 0.00000 -0.00000 -0.00000 2.11608 A25 2.10962 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 3.13567 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D99 3.12443 -0.00000 0.00000 -0.00000 -0.00000 3.12443 D100 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D101 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D104 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D105 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00091 0.00000 0.00000 0.00000 0.00000 0.00092 D110 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D111 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 0.00000 0.00000 0.00163 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 0.000022 0.000004 NO Predicted change in Energy=-3.529281D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695302 5.257314 7.294694 2 9 0 -1.100816 8.022688 3.891033 3 9 0 3.912795 9.708380 3.997477 4 8 0 3.114896 5.640132 4.848026 5 1 0 3.295258 5.419606 3.912545 6 7 0 5.250492 7.453932 0.932545 7 7 0 4.383825 6.031063 2.448317 8 7 0 4.972027 7.081498 3.069412 9 7 0 2.056590 7.510312 8.469261 10 7 0 -0.504617 9.396275 15.391878 11 6 0 4.574686 6.304205 1.169915 12 6 0 5.477666 7.916543 2.150273 13 6 0 4.954539 7.172625 4.519304 14 6 0 3.552132 6.930093 5.046565 15 6 0 2.440558 8.033171 4.940790 16 6 0 1.079873 7.561385 4.598061 17 6 0 0.133642 8.438832 4.214309 18 6 0 0.374080 9.858629 4.381661 19 6 0 1.662514 10.257980 4.341427 20 6 0 2.679085 9.399451 4.452141 21 6 0 3.098857 7.552771 6.298598 22 6 0 2.318455 6.883476 7.359221 23 6 0 1.041590 5.476938 8.864624 24 6 0 1.332575 6.725912 9.338970 25 6 0 0.939176 7.282747 10.647941 26 6 0 0.403085 6.470683 11.655029 27 6 0 0.027922 7.009340 12.875158 28 6 0 0.191211 8.379804 13.107596 29 6 0 0.732401 9.200521 12.112264 30 6 0 1.102054 8.651023 10.894655 31 6 0 -0.193617 8.942246 14.371011 32 1 0 4.213548 5.649999 0.389907 33 1 0 5.989140 8.831483 2.408606 34 1 0 0.850598 6.506705 4.674705 35 1 0 -0.454811 10.488601 4.698979 36 1 0 3.738304 8.328393 6.707346 37 1 0 0.478305 4.686880 9.339043 38 1 0 0.285237 5.404487 11.496226 39 1 0 -0.384973 6.373617 13.649998 40 1 0 0.859469 10.261561 12.294694 41 1 0 1.521748 9.280153 10.118962 42 1 0 5.338646 8.148593 4.802717 43 1 0 5.601551 6.395949 4.935115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201007 0.000000 3 F 5.966649 5.290480 0.000000 4 O 2.854467 4.936055 4.232106 0.000000 5 H 3.745014 5.109008 4.333837 0.977900 0.000000 6 N 7.611927 7.029597 4.033085 4.814731 4.103878 7 N 5.595910 6.010764 4.018013 2.742556 1.924271 8 N 5.649564 6.200025 2.980568 2.947870 2.506852 9 N 2.566346 5.584972 5.317317 4.210811 5.164205 10 N 9.356016 11.597915 12.224701 11.763600 12.729023 11 C 6.848339 6.524491 4.474552 4.012541 3.153010 12 C 6.916852 6.805727 3.011920 4.247658 3.755422 13 C 4.689758 6.146922 2.790624 2.416791 2.488864 14 C 3.361560 4.917208 2.991579 1.376442 1.906189 15 C 3.715058 3.693701 2.421496 2.487966 2.935732 16 C 3.599906 2.338396 3.604960 2.809806 3.156751 17 C 4.695701 1.342226 3.992588 4.137897 4.382077 18 C 5.603881 2.405558 3.562679 5.052256 5.334630 19 C 5.807712 3.582649 2.341822 4.867297 5.124418 20 C 5.119105 4.061769 1.350629 3.805146 4.063250 21 C 2.869024 4.863583 3.256425 2.400542 3.206589 22 C 1.742666 5.001754 4.671544 2.913129 3.869966 23 C 1.714717 5.983925 7.059606 4.523084 5.441084 24 C 2.543111 6.105984 6.639593 4.952188 5.916473 25 C 3.989784 7.096822 7.678202 6.408663 7.374821 26 C 4.706869 8.059161 9.024348 7.374213 8.331596 27 C 6.082050 9.111281 10.059338 8.708559 9.671152 28 C 6.767722 9.313533 9.930235 9.180100 10.146272 29 C 6.299607 8.505094 8.730555 8.433374 9.386104 30 C 4.982863 7.368728 7.522588 7.048313 8.000129 31 C 8.198841 10.559287 11.183014 10.608367 11.574142 32 H 7.360153 6.791907 5.438333 4.591510 3.647645 33 H 7.421966 7.288293 2.757656 4.939309 4.599971 34 H 3.023052 2.592366 4.481786 2.430645 2.781912 35 H 6.223109 2.674103 4.491863 6.022680 6.354227 36 H 3.735018 5.607331 3.046014 3.327530 4.058108 37 H 2.446598 6.580430 8.095895 5.294293 6.157840 38 H 4.434277 8.161806 9.376241 7.229181 8.159208 39 H 6.779644 9.923168 11.079829 9.500621 10.453336 40 H 7.123279 8.914975 8.858477 9.049719 9.981884 41 H 4.918317 6.873584 6.585823 6.600806 7.521221 42 H 5.276685 6.504897 2.261503 3.352536 3.523523 43 H 4.703497 6.975536 3.834483 2.600441 2.705158 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185736 6.622384 6.151587 0.000000 10 N 15.683312 14.239287 13.681922 7.618350 0.000000 11 C 1.354596 1.321116 2.090492 7.815111 15.415072 12 C 1.322301 2.200080 1.340816 7.197110 14.605390 13 C 3.609925 2.432666 1.452857 4.910632 12.367695 14 C 4.481517 2.872431 2.438885 3.779967 11.382652 15 C 4.929226 3.741276 3.288780 3.587607 10.943370 16 C 5.553522 4.228402 4.209028 3.992840 11.062726 17 C 6.158096 5.194240 5.153941 4.760724 11.236641 18 C 6.438817 5.870787 5.529518 5.005388 11.054897 19 C 5.688299 5.371800 4.760351 4.974333 11.293868 20 C 4.773336 4.274049 3.541530 4.482588 11.393586 21 C 5.782198 4.334905 3.762778 2.408299 9.953456 22 C 7.086919 5.395307 5.048080 1.301417 8.877357 23 C 9.194630 7.255796 7.183830 2.306760 7.768977 24 C 9.303121 7.567961 7.258058 1.376907 6.866135 25 C 10.630412 8.981434 8.587112 2.459074 5.390405 26 C 11.808293 10.040075 9.744801 3.736847 4.831879 27 C 13.042197 11.342396 10.981896 4.876310 3.509264 28 C 13.216861 11.692511 11.194058 5.074426 2.595252 29 C 12.183999 10.806028 10.209694 4.228682 3.510613 30 C 10.857540 9.432647 8.869866 2.845153 4.833406 31 C 14.575519 13.098801 12.564728 6.476459 1.159755 32 H 2.150321 2.100299 3.131170 8.566749 16.166471 33 H 2.149884 3.228152 2.129233 7.344521 14.527671 34 H 5.853209 4.203181 4.460216 4.106129 11.182308 35 H 7.479686 6.953238 6.611687 5.421473 10.748663 36 H 6.033218 4.881982 4.038735 2.569390 9.724394 37 H 10.054827 8.033805 8.076881 3.349518 7.731840 38 H 11.850963 9.952671 9.787213 4.090807 5.633324 39 H 13.952030 12.179345 11.880545 5.838950 3.490690 40 H 12.500491 11.281371 10.589228 4.861729 3.493136 41 H 10.081114 8.808340 8.150746 2.477884 5.650070 42 H 3.933008 3.307388 2.068199 4.962141 12.158568 43 H 4.154893 2.792877 2.084976 5.128230 12.475221 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057804 3.615145 1.517752 0.000000 15 C 4.665118 4.126089 2.690407 1.569576 0.000000 16 C 5.054345 5.045630 3.894916 2.590704 1.480374 17 C 5.792049 5.752531 4.993730 3.828187 2.452385 18 C 6.371369 5.898930 5.311701 4.372463 2.813406 19 C 5.845646 4.983861 4.515361 3.891364 2.431946 20 C 4.893553 3.915312 3.184487 2.685755 1.470507 21 C 5.480910 4.795796 2.598837 1.469956 1.583599 22 C 6.613142 6.179075 3.885573 2.621547 2.680582 23 C 8.507390 8.409099 6.088377 4.795003 4.887526 24 C 8.799010 8.383122 6.045441 4.836617 4.720227 25 C 10.198405 9.654530 7.327719 6.190906 5.948854 26 C 11.285725 10.871167 8.492764 7.334804 7.188441 27 C 12.577083 12.064240 9.701471 8.585640 8.356031 28 C 12.885309 12.174733 9.894713 8.853116 8.477997 29 C 11.953527 11.108888 8.921427 7.939133 7.463950 30 C 10.589490 9.805592 7.594235 6.569980 6.133665 31 C 14.281629 13.511548 11.255719 10.248155 9.833330 32 H 1.080193 3.135938 4.463113 4.874482 5.434477 33 H 3.149948 1.079563 2.877022 4.063634 4.431895 34 H 5.117948 5.456203 4.160520 2.759678 2.220106 35 H 7.433660 6.950227 6.347365 5.370231 3.804046 36 H 5.954831 4.895091 2.757273 2.179013 2.211792 37 H 9.280664 9.332885 7.031749 5.736356 5.864532 38 H 11.217913 10.982648 8.579402 7.389059 7.384384 39 H 13.429651 12.999801 10.607468 9.477844 9.305271 40 H 12.378377 11.390176 9.314924 8.419292 7.845092 41 H 9.912726 9.000484 6.897963 5.947642 5.404872 42 H 4.145197 2.666202 1.086451 2.176198 2.903670 43 H 3.903794 3.175358 1.093047 2.120813 3.559833 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770733 2.379687 1.349505 0.000000 20 C 2.440750 2.731049 2.351353 1.335195 0.000000 21 C 2.639734 3.731201 4.051671 3.634798 2.644965 22 C 3.101233 4.133159 4.636592 4.574343 3.861514 23 C 4.748678 5.587720 6.304105 6.610841 6.126785 24 C 4.820590 5.534770 5.942014 6.128605 5.730793 25 C 6.057927 6.586124 6.798585 7.010517 6.774633 26 C 7.172759 7.701333 8.023771 8.331780 8.101818 27 C 8.361919 8.778663 8.965365 9.276320 9.148142 28 C 8.594865 8.893669 8.852248 9.085042 9.063448 29 C 7.698750 7.957159 7.766834 7.897419 7.906113 30 C 6.390218 6.753507 6.663883 6.770614 6.674814 31 C 9.951839 10.174434 10.047345 10.284402 10.336606 32 H 5.584073 6.248941 6.956162 6.584511 5.737135 33 H 5.523384 6.140162 6.039610 4.948777 3.931297 34 H 1.082030 2.111659 3.398284 3.852576 3.429413 35 H 3.306665 2.186947 1.088400 2.159651 3.326932 36 H 3.479172 4.384178 4.366742 3.691854 2.712021 37 H 5.576878 6.360726 7.164739 7.577313 7.136776 38 H 7.271061 7.890281 8.394301 8.754680 8.444487 39 H 9.246303 9.672967 9.930938 10.292229 10.156017 40 H 8.159515 8.315154 7.938138 7.993706 8.096904 41 H 5.799117 6.123690 5.879489 5.861388 5.785025 42 H 4.303933 5.246192 5.267678 4.263361 2.959867 43 H 4.681604 5.881408 6.294674 5.548312 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367337 0.000000 25 C 4.863530 3.588525 2.540011 1.475884 0.000000 26 C 6.093395 4.721547 3.030112 2.508630 1.400381 27 C 7.278538 5.973939 4.411368 3.779826 2.421907 28 C 7.449889 6.309357 5.210814 4.270903 2.795154 29 C 6.489523 5.520479 4.950539 3.764978 2.421746 30 C 5.130021 4.135595 3.768222 2.485830 1.399849 31 C 8.828074 7.727499 6.622265 5.706386 4.230650 32 H 6.306798 7.326949 9.050530 9.462733 10.891035 33 H 5.012073 6.463532 8.798374 8.610864 9.787103 34 H 2.964110 3.082724 4.318833 4.694222 6.024088 35 H 4.879184 5.269233 6.686448 6.235551 6.900062 36 H 1.085153 2.128073 4.478494 3.909082 4.945380 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288634 4.841094 2.739096 2.738034 2.162194 39 H 8.220132 6.866029 5.073354 4.653928 3.404737 40 H 6.950221 6.156216 5.889921 4.632596 3.404626 41 H 4.479543 3.740985 4.033406 2.677372 2.146821 42 H 2.758499 4.154249 6.488568 6.216930 7.366931 43 H 3.075841 4.110072 6.089241 6.142228 7.427014 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920408 13.238156 13.615089 12.733352 11.359457 33 H 11.057746 12.182161 12.177372 11.042213 9.794345 34 H 6.994748 8.256929 8.663541 7.911252 6.584004 35 H 8.078756 8.898775 8.693055 7.617442 6.647324 36 H 6.249347 7.317701 7.317630 6.245734 4.958574 37 H 2.924278 4.254501 5.284137 5.303610 4.303885 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406544 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871012 3.393065 2.145382 1.083350 42 H 8.609839 9.729646 9.773462 8.703650 7.437261 43 H 8.496286 9.720385 9.999845 9.115136 7.800445 31 32 33 34 35 31 C 0.000000 32 H 15.024422 0.000000 33 H 13.466176 4.165298 0.000000 34 H 10.051895 5.513880 6.078191 0.000000 35 H 9.798349 7.985846 7.036786 4.190486 0.000000 36 H 8.635310 6.878204 4.878374 3.973540 5.126622 37 H 6.624222 9.745085 9.776400 5.020599 7.487381 38 H 4.583604 11.783133 11.263376 6.933085 8.520473 39 H 2.674758 14.053471 13.154441 9.060918 9.851838 40 H 2.675944 13.200011 11.229131 8.494895 7.711924 41 H 4.597454 10.727456 8.922359 6.146738 5.894349 42 H 11.080978 5.194392 2.573179 4.780665 6.249043 43 H 11.362382 4.810604 3.530624 4.759373 7.313349 36 37 38 39 40 36 H 0.000000 37 H 5.551039 0.000000 38 H 6.588343 2.281595 0.000000 39 H 8.308007 4.708999 2.455021 0.000000 40 H 6.575963 6.321252 4.955649 4.301348 0.000000 41 H 4.178288 4.774433 4.294951 4.954973 2.477011 42 H 2.494200 7.495641 8.824405 10.685726 8.980945 43 H 3.216649 6.968726 8.502609 10.572992 9.570460 41 42 43 41 H 0.000000 42 H 6.641656 0.000000 43 H 7.199701 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248758 0.0642521 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8923748578 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8582577423 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2295. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3160 2977. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1805 1312. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001504 -0.000000283 0.000000049 2 9 -0.000000296 -0.000002308 -0.000000152 3 9 -0.000001160 0.000001082 -0.000000080 4 8 0.000001398 0.000000550 0.000000142 5 1 0.000001518 0.000000645 0.000000114 6 7 0.000000296 0.000001865 0.000000124 7 7 0.000001110 0.000001159 0.000000136 8 7 0.000000516 0.000001719 0.000000050 9 7 0.000000124 -0.000000060 -0.000000074 10 7 -0.000001463 -0.000001384 -0.000000095 11 6 0.000001091 0.000001398 0.000000231 12 6 -0.000000073 0.000001943 -0.000000024 13 6 0.000000277 0.000001735 0.000000132 14 6 0.000000437 0.000000845 0.000000095 15 6 -0.000000385 -0.000000036 -0.000000000 16 6 0.000000086 -0.000000780 -0.000000024 17 6 -0.000000202 -0.000001482 -0.000000040 18 6 -0.000001534 -0.000001330 -0.000000159 19 6 -0.000001854 -0.000000164 -0.000000201 20 6 -0.000001037 -0.000000027 0.000000102 21 6 0.000000024 0.000000580 0.000000037 22 6 0.000000426 0.000000178 0.000000103 23 6 0.000001307 -0.000000742 -0.000000011 24 6 0.000000528 -0.000000347 -0.000000027 25 6 0.000000048 -0.000000642 -0.000000002 26 6 0.000000526 -0.000000988 0.000000037 27 6 0.000000156 -0.000000917 0.000000001 28 6 -0.000000738 -0.000000996 -0.000000005 29 6 -0.000001264 -0.000000833 0.000000114 30 6 -0.000000810 -0.000000489 -0.000000060 31 6 -0.000001043 -0.000001378 -0.000000467 32 1 0.000001504 0.000001081 0.000000160 33 1 -0.000000684 0.000002311 0.000000069 34 1 0.000000811 -0.000000862 -0.000000007 35 1 -0.000001793 -0.000001836 -0.000000240 36 1 -0.000000495 0.000001040 0.000000004 37 1 0.000001807 -0.000001016 0.000000083 38 1 0.000001236 -0.000001051 -0.000000012 39 1 0.000000535 -0.000001382 -0.000000084 40 1 -0.000001861 -0.000000683 -0.000000152 41 1 -0.000001144 -0.000000299 -0.000000104 42 1 -0.000000301 0.000002023 0.000000078 43 1 0.000000872 0.000002162 0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002311 RMS 0.000000915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000354 RMS 0.000000091 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 23 33 44 69 DE= -7.73D-12 DEPred=-3.53D-12 R= 2.19D+00 Trust test= 2.19D+00 RLast= 5.81D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00033 0.00205 0.00305 0.00538 0.00915 Eigenvalues --- 0.01150 0.01351 0.01502 0.01590 0.01791 Eigenvalues --- 0.01853 0.01923 0.01958 0.02016 0.02079 Eigenvalues --- 0.02100 0.02124 0.02151 0.02164 0.02198 Eigenvalues --- 0.02200 0.02213 0.02239 0.02255 0.02385 Eigenvalues --- 0.02418 0.02527 0.02580 0.02592 0.02686 Eigenvalues --- 0.02788 0.03542 0.04657 0.05145 0.05527 Eigenvalues --- 0.05798 0.05982 0.06529 0.06988 0.07189 Eigenvalues --- 0.07398 0.08211 0.09247 0.10112 0.12066 Eigenvalues --- 0.13001 0.14233 0.15618 0.15819 0.15886 Eigenvalues --- 0.15953 0.15986 0.16002 0.16008 0.16133 Eigenvalues --- 0.16417 0.17552 0.18724 0.19369 0.20444 Eigenvalues --- 0.21970 0.22376 0.22879 0.23349 0.23742 Eigenvalues --- 0.23889 0.24193 0.24485 0.24736 0.24971 Eigenvalues --- 0.25053 0.25225 0.25939 0.26563 0.27809 Eigenvalues --- 0.29546 0.30198 0.30425 0.31153 0.32139 Eigenvalues --- 0.33205 0.33969 0.34432 0.34885 0.34961 Eigenvalues --- 0.35025 0.35272 0.35304 0.35376 0.35422 Eigenvalues --- 0.35434 0.35448 0.35580 0.35774 0.35799 Eigenvalues --- 0.36065 0.36177 0.36738 0.40246 0.42140 Eigenvalues --- 0.42522 0.43597 0.44271 0.45824 0.46606 Eigenvalues --- 0.46714 0.48023 0.48519 0.49178 0.49718 Eigenvalues --- 0.50487 0.51011 0.51484 0.52298 0.53903 Eigenvalues --- 0.54386 0.56357 0.56523 0.57809 0.60341 Eigenvalues --- 0.64173 0.68537 1.28420 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-2.02442829D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.11463 0.88537 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002023 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 -0.00000 0.00000 -0.00000 3.29316 R2 3.24035 0.00000 -0.00000 0.00000 -0.00000 3.24034 R3 2.53644 0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 0.00000 -0.00000 0.00000 0.00000 2.55232 R5 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 -0.00000 -0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 0.00000 0.00000 0.00000 0.00000 2.55982 R8 2.49879 -0.00000 -0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 0.00000 -0.00000 0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 -0.00000 0.00000 -0.00000 2.49655 R11 2.53378 0.00000 0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 0.00000 0.00000 -0.00000 0.00000 2.74550 R13 2.45932 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0.00000 0.00000 2.52315 R32 2.79137 -0.00000 -0.00000 -0.00000 -0.00000 2.79137 R33 2.05064 -0.00000 -0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04104 0.00000 -0.00000 0.00000 -0.00000 2.04104 R36 2.78902 0.00000 0.00000 0.00000 0.00000 2.78902 R37 2.64634 0.00000 0.00000 -0.00000 0.00000 2.64634 R38 2.64533 0.00000 -0.00000 0.00000 -0.00000 2.64533 R39 2.61822 0.00000 -0.00000 0.00000 -0.00000 2.61822 R40 2.04918 0.00000 -0.00000 0.00000 -0.00000 2.04918 R41 2.64485 -0.00000 -0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 -0.00000 -0.00000 0.00000 -0.00000 2.04842 R43 2.64369 -0.00000 -0.00000 -0.00000 -0.00000 2.64369 R44 2.71270 -0.00000 -0.00000 0.00000 -0.00000 2.71270 R45 2.61927 0.00000 0.00000 -0.00000 0.00000 2.61928 R46 2.04862 -0.00000 -0.00000 0.00000 -0.00000 2.04862 R47 2.04723 0.00000 -0.00000 0.00000 0.00000 2.04723 A1 1.55370 -0.00000 -0.00000 0.00000 -0.00000 1.55370 A2 1.86579 -0.00000 -0.00000 0.00000 -0.00000 1.86579 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D90 0.02199 -0.00000 -0.00000 -0.00000 -0.00000 0.02199 D91 0.00888 0.00000 -0.00000 -0.00000 -0.00000 0.00888 D92 -3.12012 -0.00000 -0.00000 0.00000 -0.00000 -3.12012 D93 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D94 -0.00644 -0.00000 0.00000 0.00000 0.00000 -0.00644 D95 -0.00693 0.00000 0.00000 -0.00000 0.00000 -0.00693 D96 3.13567 -0.00000 0.00000 -0.00000 0.00000 3.13567 D97 -0.00477 -0.00000 -0.00000 0.00000 -0.00000 -0.00477 D98 -3.14008 -0.00000 -0.00000 0.00000 -0.00000 -3.14008 D99 3.12443 -0.00000 0.00000 -0.00000 0.00000 3.12443 D100 -0.01088 0.00000 0.00000 -0.00000 0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13395 0.00000 0.00000 -0.00000 0.00000 3.13395 D104 -0.00421 0.00000 0.00000 -0.00000 0.00000 -0.00421 D105 0.00330 0.00000 -0.00000 -0.00000 -0.00000 0.00330 D106 -3.14002 0.00000 0.00000 -0.00000 0.00000 -3.14002 D107 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00186 0.00000 0.00000 -0.00000 0.00000 -0.00186 D109 0.00092 -0.00000 -0.00000 0.00000 -0.00000 0.00091 D110 3.14149 0.00000 -0.00000 0.00000 -0.00000 3.14149 D111 -3.13895 -0.00000 -0.00000 0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 -0.00000 0.00000 -0.00000 0.00163 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=-4.108624D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695285 5.257322 7.294689 2 9 0 -1.100816 8.022663 3.891005 3 9 0 3.912785 9.708384 3.997478 4 8 0 3.114901 5.640134 4.848031 5 1 0 3.295267 5.419607 3.912550 6 7 0 5.250500 7.453936 0.932552 7 7 0 4.383836 6.031065 2.448325 8 7 0 4.972031 7.081504 3.069419 9 7 0 2.056585 7.510314 8.469262 10 7 0 -0.504588 9.396269 15.391893 11 6 0 4.574699 6.304206 1.169922 12 6 0 5.477668 7.916550 2.150280 13 6 0 4.954538 7.172635 4.519310 14 6 0 3.552130 6.930097 5.046568 15 6 0 2.440550 8.033170 4.940784 16 6 0 1.079871 7.561375 4.598050 17 6 0 0.133637 8.438815 4.214288 18 6 0 0.374066 9.858614 4.381637 19 6 0 1.662498 10.257973 4.341410 20 6 0 2.679073 9.399449 4.452134 21 6 0 3.098847 7.552776 6.298596 22 6 0 2.318445 6.883481 7.359219 23 6 0 1.041576 5.476944 8.864620 24 6 0 1.332568 6.725915 9.338970 25 6 0 0.939175 7.282749 10.647944 26 6 0 0.403062 6.470688 11.655023 27 6 0 0.027906 7.009344 12.875155 28 6 0 0.191225 8.379802 13.107605 29 6 0 0.732438 9.200515 12.112282 30 6 0 1.102083 8.651019 10.894669 31 6 0 -0.193594 8.942241 14.371024 32 1 0 4.213567 5.649997 0.389915 33 1 0 5.989138 8.831493 2.408612 34 1 0 0.850601 6.506694 4.674695 35 1 0 -0.454830 10.488583 4.698946 36 1 0 3.738288 8.328403 6.707345 37 1 0 0.478289 4.686887 9.339038 38 1 0 0.285190 5.404497 11.496210 39 1 0 -0.385007 6.373624 13.649988 40 1 0 0.859529 10.261551 12.294721 41 1 0 1.521794 9.280146 10.118983 42 1 0 5.338639 8.148605 4.802723 43 1 0 5.601552 6.395962 4.935126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200996 0.000000 3 F 5.966646 5.290480 0.000000 4 O 2.854468 4.936053 4.232106 0.000000 5 H 3.745015 5.109003 4.333838 0.977900 0.000000 6 N 7.611928 7.029588 4.033087 4.814731 4.103879 7 N 5.595912 6.010758 4.018015 2.742556 1.924272 8 N 5.649567 6.200021 2.980570 2.947870 2.506853 9 N 2.566346 5.584991 5.317316 4.210810 5.164205 10 N 9.356016 11.597961 12.224700 11.763600 12.729024 11 C 6.848340 6.524482 4.474554 4.012541 3.153010 12 C 6.916853 6.805721 3.011921 4.247658 3.755423 13 C 4.689763 6.146920 2.790624 2.416791 2.488864 14 C 3.361562 4.917208 2.991578 1.376442 1.906189 15 C 3.715053 3.693701 2.421496 2.487966 2.935731 16 C 3.599897 2.338396 3.604960 2.809806 3.156748 17 C 4.695691 1.342226 3.992589 4.137896 4.382073 18 C 5.603872 2.405558 3.562679 5.052255 5.334627 19 C 5.807705 3.582650 2.341822 4.867297 5.124417 20 C 5.119099 4.061769 1.350629 3.805146 4.063249 21 C 2.869024 4.863585 3.256422 2.400542 3.206589 22 C 1.742666 5.001759 4.671542 2.913129 3.869966 23 C 1.714717 5.983926 7.059603 4.523085 5.441085 24 C 2.543111 6.105999 6.639591 4.952188 5.916473 25 C 3.989784 7.096848 7.678201 6.408663 7.374822 26 C 4.706869 8.059172 9.024347 7.374214 8.331597 27 C 6.082051 9.111300 10.059337 8.708559 9.671153 28 C 6.767723 9.313572 9.930234 9.180100 10.146273 29 C 6.299607 8.505149 8.730555 8.433374 9.386105 30 C 4.982864 7.368779 7.522587 7.048312 8.000129 31 C 8.198842 10.559330 11.183013 10.608367 11.574142 32 H 7.360153 6.791896 5.438335 4.591510 3.647646 33 H 7.421968 7.288288 2.757658 4.939309 4.599972 34 H 3.023044 2.592366 4.481786 2.430644 2.781909 35 H 6.223100 2.674103 4.491863 6.022680 6.354224 36 H 3.735020 5.607333 3.046010 3.327529 4.058108 37 H 2.446597 6.580429 8.095891 5.294294 6.157841 38 H 4.434277 8.161798 9.376240 7.229183 8.159209 39 H 6.779644 9.923178 11.079828 9.500622 10.453337 40 H 7.123280 8.915044 8.858477 9.049718 9.981885 41 H 4.918318 6.873650 6.585822 6.600805 7.521222 42 H 5.276689 6.504897 2.261502 3.352535 3.523523 43 H 4.703505 6.975534 3.834483 2.600441 2.705158 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185736 6.622384 6.151586 0.000000 10 N 15.683311 14.239286 13.681917 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815111 15.415073 12 C 1.322301 2.200080 1.340816 7.197109 14.605385 13 C 3.609925 2.432666 1.452858 4.910629 12.367686 14 C 4.481516 2.872431 2.438885 3.779966 11.382650 15 C 4.929224 3.741275 3.288779 3.587612 10.943379 16 C 5.553518 4.228399 4.209026 3.992852 11.062748 17 C 6.158089 5.194235 5.153938 4.760740 11.236677 18 C 6.438810 5.870783 5.529516 5.005404 11.054933 19 C 5.688295 5.371798 4.760350 4.974344 11.293891 20 C 4.773334 4.274048 3.541529 4.482593 11.393596 21 C 5.782198 4.334904 3.762778 2.408299 9.953454 22 C 7.086918 5.395307 5.048080 1.301417 8.877357 23 C 9.194631 7.255798 7.183832 2.306760 7.768978 24 C 9.303121 7.567962 7.258057 1.376907 6.866135 25 C 10.630412 8.981434 8.587110 2.459074 5.390406 26 C 11.808294 10.040076 9.744802 3.736848 4.831879 27 C 13.042198 11.342396 10.981896 4.876311 3.509264 28 C 13.216860 11.692511 11.194054 5.074426 2.595252 29 C 12.183997 10.806026 10.209688 4.228681 3.510613 30 C 10.857539 9.432646 8.869860 2.845151 4.833406 31 C 14.575518 13.098800 12.564724 6.476458 1.159755 32 H 2.150321 2.100299 3.131170 8.566750 16.166475 33 H 2.149884 3.228152 2.129233 7.344519 14.527664 34 H 5.853205 4.203178 4.460213 4.106141 11.182331 35 H 7.479679 6.953234 6.611684 5.421492 10.748709 36 H 6.033217 4.881982 4.038735 2.569387 9.724388 37 H 10.054827 8.033806 8.076882 3.349518 7.731842 38 H 11.850965 9.952674 9.787218 4.090810 5.633324 39 H 13.952031 12.179346 11.880546 5.838952 3.490690 40 H 12.500488 11.281369 10.589219 4.861726 3.493136 41 H 10.081112 8.808338 8.150737 2.477880 5.650070 42 H 3.933008 3.307388 2.068199 4.962137 12.158557 43 H 4.154894 2.792877 2.084976 5.128225 12.475206 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057803 3.615144 1.517752 0.000000 15 C 4.665116 4.126088 2.690407 1.569576 0.000000 16 C 5.054341 5.045627 3.894915 2.590704 1.480374 17 C 5.792042 5.752526 4.993729 3.828186 2.452385 18 C 6.371362 5.898926 5.311701 4.372463 2.813406 19 C 5.845642 4.983858 4.515361 3.891364 2.431947 20 C 4.893552 3.915311 3.184487 2.685755 1.470507 21 C 5.480910 4.795795 2.598837 1.469956 1.583599 22 C 6.613142 6.179075 3.885573 2.621547 2.680582 23 C 8.507391 8.409099 6.088378 4.795003 4.887525 24 C 8.799011 8.383122 6.045440 4.836617 4.720230 25 C 10.198406 9.654528 7.327715 6.190906 5.948860 26 C 11.285726 10.871168 8.492765 7.334805 7.188443 27 C 12.577084 12.064240 9.701469 8.585640 8.356035 28 C 12.885310 12.174730 9.894706 8.853115 8.478005 29 C 11.953528 11.108882 8.921415 7.939130 7.463962 30 C 10.589490 9.805587 7.594223 6.569977 6.133676 31 C 14.281629 13.511544 11.255711 10.248154 9.833338 32 H 1.080193 3.135937 4.463112 4.874482 5.434475 33 H 3.149947 1.079563 2.877022 4.063634 4.431894 34 H 5.117943 5.456200 4.160519 2.759677 2.220106 35 H 7.433653 6.950222 6.347365 5.370232 3.804046 36 H 5.954831 4.895090 2.757274 2.179012 2.211792 37 H 9.280665 9.332886 7.031751 5.736357 5.864530 38 H 11.217914 10.982653 8.579409 7.389063 7.384383 39 H 13.429652 12.999802 10.607470 9.477845 9.305272 40 H 12.378377 11.390168 9.314908 8.419288 7.845106 41 H 9.912727 9.000476 6.897947 5.947638 5.404887 42 H 4.145197 2.666202 1.086451 2.176198 2.903671 43 H 3.903794 3.175358 1.093047 2.120813 3.559833 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770733 2.379687 1.349505 0.000000 20 C 2.440749 2.731049 2.351353 1.335196 0.000000 21 C 2.639735 3.731203 4.051673 3.634799 2.644964 22 C 3.101236 4.133164 4.636597 4.574346 3.861515 23 C 4.748678 5.587720 6.304105 6.610840 6.126783 24 C 4.820599 5.534783 5.942026 6.128612 5.730796 25 C 6.057941 6.586145 6.798605 7.010530 6.774639 26 C 7.172764 7.701341 8.023779 8.331785 8.101820 27 C 8.361928 8.778678 8.965379 9.276330 9.148146 28 C 8.594885 8.893699 8.852279 9.085061 9.063457 29 C 7.698778 7.957202 7.766879 7.897448 7.906126 30 C 6.390245 6.753548 6.663924 6.770640 6.674826 31 C 9.951860 10.174468 10.047379 10.284424 10.336616 32 H 5.584069 6.248934 6.956154 6.584506 5.737133 33 H 5.523381 6.140159 6.039606 4.948774 3.931296 34 H 1.082030 2.111658 3.398284 3.852577 3.429413 35 H 3.306665 2.186946 1.088400 2.159651 3.326932 36 H 3.479173 4.384180 4.366745 3.691855 2.712020 37 H 5.576876 6.360724 7.164737 7.577311 7.136773 38 H 7.271056 7.890275 8.394297 8.754677 8.444486 39 H 9.246308 9.672975 9.930946 10.292233 10.156019 40 H 8.159550 8.315208 7.938195 7.993743 8.096921 41 H 5.799153 6.123744 5.879545 5.861424 5.785042 42 H 4.303933 5.246191 5.267679 4.263363 2.959868 43 H 4.681603 5.881407 6.294674 5.548313 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540012 1.475885 0.000000 26 C 6.093396 4.721549 3.030112 2.508630 1.400382 27 C 7.278539 5.973940 4.411368 3.779826 2.421907 28 C 7.449888 6.309356 5.210816 4.270903 2.795154 29 C 6.489521 5.520478 4.950541 3.764978 2.421746 30 C 5.130019 4.135594 3.768224 2.485830 1.399849 31 C 8.828072 7.727499 6.622266 5.706386 4.230650 32 H 6.306797 7.326949 9.050531 9.462735 10.891037 33 H 5.012073 6.463532 8.798375 8.610863 9.787100 34 H 2.964111 3.082727 4.318834 4.694232 6.024102 35 H 4.879187 5.269239 6.686449 6.235566 6.900087 36 H 1.085153 2.128073 4.478494 3.909080 4.945377 37 H 4.932031 3.482942 1.080072 2.210753 2.943493 38 H 6.288638 4.841097 2.739094 2.738035 2.162194 39 H 8.220134 6.866031 5.073354 4.653928 3.404737 40 H 6.950217 6.156214 5.889923 4.632596 3.404626 41 H 4.479538 3.740983 4.033408 2.677372 2.146821 42 H 2.758500 4.154249 6.488569 6.216928 7.366926 43 H 3.075842 4.110072 6.089244 6.142225 7.427007 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920409 13.238158 13.615092 12.733356 11.359461 33 H 11.057747 12.182161 12.177367 11.042205 9.794337 34 H 6.994753 8.256939 8.663561 7.911279 6.584030 35 H 8.078767 8.898794 8.693095 7.617499 6.647376 36 H 6.249349 7.317701 7.317624 6.245724 4.958563 37 H 2.924277 4.254501 5.284139 5.303614 4.303888 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609840 9.729644 9.773453 8.703635 7.437247 43 H 8.496287 9.720382 9.999833 9.115117 7.800427 31 32 33 34 35 31 C 0.000000 32 H 15.024425 0.000000 33 H 13.466170 4.165298 0.000000 34 H 10.051916 5.513875 6.078189 0.000000 35 H 9.798393 7.985838 7.036782 4.190486 0.000000 36 H 8.635304 6.878203 4.878373 3.973541 5.126626 37 H 6.624225 9.745086 9.776401 5.020599 7.487379 38 H 4.583604 11.783133 11.263382 6.933080 8.520468 39 H 2.674758 14.053472 13.154443 9.060923 9.851849 40 H 2.675944 13.200016 11.229119 8.494929 7.711997 41 H 4.597454 10.727461 8.922347 6.146773 5.894419 42 H 11.080968 5.194392 2.573179 4.780664 6.249045 43 H 11.362369 4.810604 3.530624 4.759372 7.313350 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588350 2.281588 0.000000 39 H 8.308009 4.708997 2.455021 0.000000 40 H 6.575948 6.321257 4.955649 4.301348 0.000000 41 H 4.178270 4.774437 4.294951 4.954973 2.477011 42 H 2.494201 7.495642 8.824413 10.685728 8.980925 43 H 3.216650 6.968730 8.502619 10.572994 9.570433 41 42 43 41 H 0.000000 42 H 6.641635 0.000000 43 H 7.199675 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248753 0.0642519 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8920297777 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8579126720 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 3160 2977. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3315 1209. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 4 cycles NFock= 4 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 0.000001514 -0.000000299 0.000000091 2 9 -0.000000144 -0.000002263 -0.000000111 3 9 -0.000001365 0.000000999 -0.000000014 4 8 0.000001351 0.000000516 0.000000102 5 1 0.000001519 0.000000622 0.000000135 6 7 0.000000291 0.000001787 0.000000083 7 7 0.000001182 0.000001308 0.000000141 8 7 0.000000451 0.000001672 0.000000109 9 7 -0.000000006 0.000000018 0.000000053 10 7 -0.000001478 -0.000001385 -0.000000133 11 6 0.000001012 0.000001329 0.000000147 12 6 -0.000000070 0.000001974 0.000000127 13 6 0.000000365 0.000001747 0.000000092 14 6 0.000000496 0.000000825 0.000000052 15 6 -0.000000132 0.000000171 -0.000000003 16 6 0.000000079 -0.000000827 -0.000000032 17 6 -0.000000599 -0.000001468 -0.000000126 18 6 -0.000001371 -0.000001243 -0.000000168 19 6 -0.000001588 -0.000000536 -0.000000107 20 6 -0.000001129 0.000000327 -0.000000106 21 6 0.000000045 0.000000600 0.000000038 22 6 0.000000461 0.000000092 -0.000000006 23 6 0.000001347 -0.000000630 0.000000059 24 6 0.000000457 -0.000000488 0.000000024 25 6 0.000000095 -0.000000642 -0.000000040 26 6 0.000000601 -0.000000958 -0.000000013 27 6 0.000000199 -0.000001130 -0.000000022 28 6 -0.000000735 -0.000001036 -0.000000070 29 6 -0.000001247 -0.000000728 -0.000000107 30 6 -0.000000845 -0.000000543 -0.000000081 31 6 -0.000001106 -0.000001276 -0.000000213 32 1 0.000001486 0.000001075 0.000000142 33 1 -0.000000668 0.000002336 0.000000072 34 1 0.000000778 -0.000000997 0.000000004 35 1 -0.000001863 -0.000001811 -0.000000192 36 1 -0.000000481 0.000001033 0.000000025 37 1 0.000001836 -0.000000996 0.000000061 38 1 0.000001300 -0.000001046 0.000000034 39 1 0.000000594 -0.000001393 -0.000000036 40 1 -0.000001946 -0.000000634 -0.000000161 41 1 -0.000001228 -0.000000284 -0.000000094 42 1 -0.000000305 0.000002000 0.000000079 43 1 0.000000848 0.000002184 0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002336 RMS 0.000000916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000022 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 33 44 70 DE= 4.09D-12 DEPred=-4.11D-11 R=-9.96D-02 Trust test=-9.96D-02 RLast= 5.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00175 0.00211 0.00289 0.00437 0.00899 Eigenvalues --- 0.01037 0.01346 0.01489 0.01579 0.01728 Eigenvalues --- 0.01835 0.01903 0.01953 0.02010 0.02077 Eigenvalues --- 0.02101 0.02122 0.02151 0.02163 0.02195 Eigenvalues --- 0.02199 0.02213 0.02230 0.02255 0.02395 Eigenvalues --- 0.02419 0.02476 0.02527 0.02583 0.02674 Eigenvalues --- 0.02745 0.03516 0.04327 0.05150 0.05501 Eigenvalues --- 0.05756 0.05836 0.06430 0.06914 0.07012 Eigenvalues --- 0.07253 0.08181 0.09181 0.10113 0.12060 Eigenvalues --- 0.13012 0.13616 0.15483 0.15681 0.15827 Eigenvalues --- 0.15929 0.15984 0.16002 0.16008 0.16108 Eigenvalues --- 0.16409 0.17537 0.18346 0.19462 0.20415 Eigenvalues --- 0.21706 0.22061 0.22869 0.23211 0.23708 Eigenvalues --- 0.23897 0.24098 0.24203 0.24689 0.24958 Eigenvalues --- 0.25055 0.25156 0.25885 0.26224 0.27555 Eigenvalues --- 0.29199 0.29607 0.30269 0.30852 0.32147 Eigenvalues --- 0.33151 0.33706 0.34320 0.34878 0.34902 Eigenvalues --- 0.34995 0.35216 0.35303 0.35375 0.35413 Eigenvalues --- 0.35422 0.35447 0.35574 0.35765 0.35788 Eigenvalues --- 0.36068 0.36138 0.36877 0.39844 0.42104 Eigenvalues --- 0.42521 0.43341 0.44235 0.45737 0.45926 Eigenvalues --- 0.46616 0.47453 0.48053 0.49139 0.49664 Eigenvalues --- 0.50009 0.50687 0.51504 0.52259 0.53583 Eigenvalues --- 0.54271 0.56102 0.56357 0.57778 0.60285 Eigenvalues --- 0.64213 0.68453 1.28108 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-9.13995086D-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: 0.83325 0.16675 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000338 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24034 -0.00000 0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 -0.00000 -0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 -0.00000 -0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 -0.00000 -0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 0.00000 -0.00000 0.00000 0.00000 2.55982 R8 2.49879 0.00000 0.00000 -0.00000 0.00000 2.49879 R9 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 -0.00000 -0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R14 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R15 2.19162 0.00000 -0.00000 0.00000 0.00000 2.19162 R16 2.04127 0.00000 0.00000 0.00000 0.00000 2.04127 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 -0.00000 0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 -0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 -0.00000 -0.00000 0.00000 0.00000 2.06556 R21 2.96607 0.00000 -0.00000 -0.00000 -0.00000 2.96607 R22 2.77781 0.00000 0.00000 0.00000 0.00000 2.77781 R23 2.79750 0.00000 0.00000 0.00000 0.00000 2.79750 R24 2.77886 -0.00000 0.00000 0.00000 0.00000 2.77886 R25 2.99257 -0.00000 -0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R27 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R28 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R29 2.55019 0.00000 -0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R31 2.52315 -0.00000 -0.00000 -0.00000 -0.00000 2.52315 R32 2.79137 0.00000 0.00000 0.00000 0.00000 2.79137 R33 2.05064 0.00000 0.00000 0.00000 0.00000 2.05064 R34 2.58389 -0.00000 -0.00000 -0.00000 -0.00000 2.58389 R35 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R36 2.78902 -0.00000 -0.00000 -0.00000 -0.00000 2.78902 R37 2.64634 -0.00000 -0.00000 -0.00000 -0.00000 2.64634 R38 2.64533 -0.00000 0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 R41 2.64485 -0.00000 0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R44 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 R45 2.61928 -0.00000 -0.00000 0.00000 -0.00000 2.61928 R46 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 -0.00000 -0.00000 0.00000 0.00000 2.04723 A1 1.55370 0.00000 0.00000 -0.00000 -0.00000 1.55370 A2 1.86579 0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79392 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A59 2.08757 0.00000 0.00000 0.00000 0.00000 2.08757 A60 2.07671 -0.00000 0.00000 -0.00000 0.00000 2.07671 A61 2.10775 0.00000 -0.00000 -0.00000 -0.00000 2.10775 A62 2.10186 -0.00000 -0.00000 -0.00000 -0.00000 2.10186 A63 2.07350 0.00000 0.00000 0.00000 0.00000 2.07350 A64 2.08904 -0.00000 -0.00000 0.00000 0.00000 2.08904 A65 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A66 2.09439 0.00000 -0.00000 0.00000 0.00000 2.09439 A67 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A68 2.09272 -0.00000 -0.00000 -0.00000 -0.00000 2.09272 A69 2.09443 -0.00000 -0.00000 0.00000 -0.00000 2.09443 A70 2.08932 0.00000 -0.00000 0.00000 0.00000 2.08932 A71 2.09417 0.00000 -0.00000 0.00000 0.00000 2.09417 A72 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A73 2.10749 -0.00000 -0.00000 -0.00000 -0.00000 2.10749 A74 2.07889 0.00000 0.00000 -0.00000 -0.00000 2.07889 A75 2.09681 -0.00000 0.00000 0.00000 0.00000 2.09681 A76 3.14124 0.00000 0.00000 -0.00000 0.00000 3.14124 A77 3.14162 -0.00000 -0.00000 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0.00000 0.00091 D110 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 0.00000 0.00000 -0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 -0.00000 0.00000 0.00163 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=-1.434623D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695288 5.257321 7.294689 2 9 0 -1.100817 8.022667 3.891012 3 9 0 3.912785 9.708383 3.997475 4 8 0 3.114901 5.640133 4.848030 5 1 0 3.295265 5.419607 3.912549 6 7 0 5.250500 7.453935 0.932551 7 7 0 4.383834 6.031065 2.448323 8 7 0 4.972031 7.081503 3.069418 9 7 0 2.056587 7.510313 8.469262 10 7 0 -0.504593 9.396270 15.391890 11 6 0 4.574697 6.304206 1.169921 12 6 0 5.477669 7.916549 2.150279 13 6 0 4.954538 7.172634 4.519309 14 6 0 3.552130 6.930097 5.046567 15 6 0 2.440552 8.033170 4.940785 16 6 0 1.079871 7.561376 4.598052 17 6 0 0.133638 8.438818 4.214293 18 6 0 0.374068 9.858616 4.381642 19 6 0 1.662500 10.257974 4.341413 20 6 0 2.679074 9.399449 4.452135 21 6 0 3.098849 7.552776 6.298597 22 6 0 2.318447 6.883480 7.359220 23 6 0 1.041579 5.476944 8.864620 24 6 0 1.332569 6.725915 9.338970 25 6 0 0.939175 7.282749 10.647944 26 6 0 0.403066 6.470687 11.655024 27 6 0 0.027908 7.009343 12.875156 28 6 0 0.191223 8.379802 13.107603 29 6 0 0.732433 9.200516 12.112279 30 6 0 1.102079 8.651020 10.894667 31 6 0 -0.193598 8.942242 14.371021 32 1 0 4.213564 5.649998 0.389913 33 1 0 5.989140 8.831490 2.408611 34 1 0 0.850600 6.506696 4.674697 35 1 0 -0.454827 10.488586 4.698953 36 1 0 3.738291 8.328402 6.707345 37 1 0 0.478291 4.686886 9.339038 38 1 0 0.285197 5.404495 11.496213 39 1 0 -0.385002 6.373623 13.649989 40 1 0 0.859520 10.261552 12.294717 41 1 0 1.521787 9.280147 10.118980 42 1 0 5.338640 8.148604 4.802722 43 1 0 5.601552 6.395960 4.935124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200996 0.000000 3 F 5.966646 5.290480 0.000000 4 O 2.854468 4.936054 4.232106 0.000000 5 H 3.745015 5.109004 4.333837 0.977900 0.000000 6 N 7.611928 7.029592 4.033085 4.814731 4.103879 7 N 5.595911 6.010759 4.018012 2.742556 1.924272 8 N 5.649567 6.200023 2.980568 2.947870 2.506853 9 N 2.566346 5.584987 5.317317 4.210810 5.164205 10 N 9.356016 11.597951 12.224702 11.763600 12.729024 11 C 6.848340 6.524485 4.474552 4.012541 3.153010 12 C 6.916853 6.805725 3.011920 4.247658 3.755423 13 C 4.689762 6.146921 2.790624 2.416791 2.488865 14 C 3.361562 4.917208 2.991578 1.376442 1.906189 15 C 3.715053 3.693701 2.421496 2.487966 2.935731 16 C 3.599897 2.338396 3.604960 2.809806 3.156749 17 C 4.695691 1.342226 3.992589 4.137896 4.382074 18 C 5.603872 2.405558 3.562679 5.052255 5.334627 19 C 5.807706 3.582650 2.341822 4.867297 5.124416 20 C 5.119100 4.061769 1.350629 3.805146 4.063249 21 C 2.869024 4.863585 3.256423 2.400542 3.206589 22 C 1.742666 5.001758 4.671543 2.913129 3.869966 23 C 1.714717 5.983924 7.059604 4.523084 5.441084 24 C 2.543111 6.105995 6.639593 4.952188 5.916473 25 C 3.989784 7.096842 7.678202 6.408663 7.374821 26 C 4.706869 8.059168 9.024348 7.374214 8.331597 27 C 6.082051 9.111294 10.059339 8.708559 9.671153 28 C 6.767723 9.313564 9.930236 9.180100 10.146273 29 C 6.299607 8.505138 8.730557 8.433374 9.386105 30 C 4.982864 7.368769 7.522589 7.048312 8.000129 31 C 8.198842 10.559321 11.183015 10.608367 11.574142 32 H 7.360152 6.791899 5.438333 4.591510 3.647646 33 H 7.421968 7.288291 2.757658 4.939309 4.599972 34 H 3.023044 2.592366 4.481786 2.430644 2.781909 35 H 6.223100 2.674103 4.491863 6.022680 6.354225 36 H 3.735020 5.607332 3.046012 3.327530 4.058108 37 H 2.446597 6.580426 8.095892 5.294293 6.157841 38 H 4.434277 8.161797 9.376242 7.229182 8.159209 39 H 6.779644 9.923174 11.079830 9.500621 10.453337 40 H 7.123280 8.915031 8.858479 9.049718 9.981885 41 H 4.918318 6.873638 6.585824 6.600805 7.521222 42 H 5.276688 6.504897 2.261503 3.352535 3.523523 43 H 4.703504 6.975535 3.834483 2.600441 2.705159 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185736 6.622383 6.151586 0.000000 10 N 15.683311 14.239285 13.681918 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815111 15.415073 12 C 1.322301 2.200080 1.340816 7.197109 14.605386 13 C 3.609925 2.432666 1.452858 4.910629 12.367688 14 C 4.481517 2.872431 2.438885 3.779966 11.382650 15 C 4.929225 3.741275 3.288779 3.587612 10.943378 16 C 5.553520 4.228399 4.209027 3.992850 11.062744 17 C 6.158092 5.194236 5.153939 4.760737 11.236669 18 C 6.438813 5.870783 5.529517 5.005401 11.054925 19 C 5.688296 5.371797 4.760350 4.974342 11.293886 20 C 4.773334 4.274047 3.541529 4.482593 11.393595 21 C 5.782198 4.334904 3.762778 2.408299 9.953455 22 C 7.086919 5.395307 5.048080 1.301417 8.877357 23 C 9.194631 7.255797 7.183831 2.306760 7.768978 24 C 9.303121 7.567961 7.258058 1.376907 6.866135 25 C 10.630413 8.981434 8.587111 2.459074 5.390405 26 C 11.808294 10.040076 9.744802 3.736848 4.831878 27 C 13.042198 11.342396 10.981896 4.876310 3.509264 28 C 13.216861 11.692511 11.194055 5.074426 2.595252 29 C 12.183998 10.806026 10.209689 4.228681 3.510613 30 C 10.857539 9.432646 8.869861 2.845151 4.833406 31 C 14.575519 13.098800 12.564725 6.476458 1.159756 32 H 2.150321 2.100299 3.131170 8.566750 16.166474 33 H 2.149884 3.228152 2.129233 7.344520 14.527666 34 H 5.853207 4.203178 4.460214 4.106139 11.182326 35 H 7.479682 6.953234 6.611685 5.421488 10.748699 36 H 6.033217 4.881982 4.038735 2.569387 9.724389 37 H 10.054828 8.033806 8.076882 3.349518 7.731842 38 H 11.850965 9.952674 9.787218 4.090809 5.633324 39 H 13.952032 12.179346 11.880546 5.838951 3.490690 40 H 12.500489 11.281369 10.589221 4.861727 3.493136 41 H 10.081112 8.808338 8.150739 2.477880 5.650069 42 H 3.933008 3.307388 2.068199 4.962138 12.158559 43 H 4.154893 2.792877 2.084976 5.128225 12.475208 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057803 3.615145 1.517752 0.000000 15 C 4.665116 4.126089 2.690407 1.569576 0.000000 16 C 5.054342 5.045629 3.894915 2.590704 1.480374 17 C 5.792044 5.752529 4.993730 3.828186 2.452385 18 C 6.371364 5.898928 5.311701 4.372463 2.813406 19 C 5.845643 4.983860 4.515361 3.891364 2.431946 20 C 4.893551 3.915312 3.184487 2.685755 1.470507 21 C 5.480910 4.795796 2.598837 1.469956 1.583599 22 C 6.613142 6.179076 3.885573 2.621547 2.680582 23 C 8.507390 8.409099 6.088378 4.795003 4.887525 24 C 8.799011 8.383122 6.045440 4.836617 4.720230 25 C 10.198406 9.654529 7.327716 6.190906 5.948859 26 C 11.285726 10.871168 8.492765 7.334805 7.188442 27 C 12.577084 12.064240 9.701470 8.585640 8.356034 28 C 12.885310 12.174731 9.894707 8.853115 8.478004 29 C 11.953528 11.108884 8.921417 7.939130 7.463960 30 C 10.589490 9.805588 7.594225 6.569977 6.133674 31 C 14.281629 13.511546 11.255712 10.248154 9.833337 32 H 1.080193 3.135937 4.463112 4.874482 5.434475 33 H 3.149947 1.079563 2.877022 4.063635 4.431896 34 H 5.117944 5.456202 4.160519 2.759677 2.220106 35 H 7.433654 6.950225 6.347365 5.370232 3.804046 36 H 5.954831 4.895090 2.757274 2.179013 2.211792 37 H 9.280665 9.332886 7.031750 5.736357 5.864530 38 H 11.217914 10.982652 8.579408 7.389062 7.384383 39 H 13.429652 12.999803 10.607470 9.477845 9.305272 40 H 12.378377 11.390170 9.314911 8.419289 7.845104 41 H 9.912727 9.000478 6.897949 5.947639 5.404885 42 H 4.145196 2.666201 1.086451 2.176198 2.903671 43 H 3.903794 3.175358 1.093047 2.120813 3.559833 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770733 2.379687 1.349505 0.000000 20 C 2.440750 2.731049 2.351353 1.335195 0.000000 21 C 2.639734 3.731202 4.051673 3.634799 2.644964 22 C 3.101235 4.133162 4.636595 4.574345 3.861515 23 C 4.748677 5.587719 6.304104 6.610839 6.126783 24 C 4.820597 5.534780 5.942023 6.128610 5.730796 25 C 6.057938 6.586140 6.798601 7.010527 6.774638 26 C 7.172762 7.701338 8.023777 8.331784 8.101820 27 C 8.361926 8.778674 8.965375 9.276327 9.148146 28 C 8.594881 8.893693 8.852272 9.085058 9.063455 29 C 7.698773 7.957194 7.766870 7.897443 7.906125 30 C 6.390241 6.753540 6.663917 6.770636 6.674825 31 C 9.951856 10.174461 10.047372 10.284420 10.336614 32 H 5.584069 6.248935 6.956156 6.584506 5.737132 33 H 5.523384 6.140162 6.039609 4.948777 3.931297 34 H 1.082030 2.111659 3.398284 3.852577 3.429413 35 H 3.306665 2.186947 1.088400 2.159651 3.326932 36 H 3.479173 4.384179 4.366744 3.691855 2.712021 37 H 5.576875 6.360722 7.164735 7.577310 7.136773 38 H 7.271056 7.890275 8.394296 8.754677 8.444486 39 H 9.246306 9.672972 9.930943 10.292232 10.156019 40 H 8.159544 8.315198 7.938185 7.993737 8.096919 41 H 5.799147 6.123735 5.879535 5.861418 5.785040 42 H 4.303934 5.246191 5.267678 4.263362 2.959868 43 H 4.681603 5.881407 6.294674 5.548312 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540012 1.475885 0.000000 26 C 6.093396 4.721549 3.030112 2.508630 1.400382 27 C 7.278539 5.973940 4.411368 3.779826 2.421907 28 C 7.449888 6.309356 5.210815 4.270903 2.795154 29 C 6.489521 5.520478 4.950541 3.764978 2.421746 30 C 5.130019 4.135594 3.768224 2.485830 1.399849 31 C 8.828073 7.727499 6.622266 5.706386 4.230650 32 H 6.306797 7.326949 9.050530 9.462734 10.891037 33 H 5.012074 6.463532 8.798375 8.610863 9.787101 34 H 2.964111 3.082727 4.318833 4.694230 6.024100 35 H 4.879186 5.269237 6.686447 6.235562 6.900081 36 H 1.085153 2.128073 4.478494 3.909080 4.945377 37 H 4.932031 3.482942 1.080072 2.210753 2.943493 38 H 6.288637 4.841096 2.739095 2.738035 2.162194 39 H 8.220133 6.866030 5.073354 4.653928 3.404737 40 H 6.950218 6.156214 5.889922 4.632596 3.404626 41 H 4.479539 3.740984 4.033408 2.677372 2.146821 42 H 2.758499 4.154249 6.488569 6.216928 7.366927 43 H 3.075841 4.110072 6.089244 6.142226 7.427008 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412595 2.787701 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454822 3.721374 32 H 11.920409 13.238157 13.615091 12.733355 11.359460 33 H 11.057747 12.182162 12.177369 11.042207 9.794339 34 H 6.994752 8.256937 8.663557 7.911275 6.584026 35 H 8.078763 8.898789 8.693086 7.617487 6.647366 36 H 6.249349 7.317701 7.317626 6.245725 4.958565 37 H 2.924277 4.254501 5.284139 5.303613 4.303888 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609840 9.729645 9.773455 8.703638 7.437249 43 H 8.496287 9.720383 9.999835 9.115120 7.800430 31 32 33 34 35 31 C 0.000000 32 H 15.024425 0.000000 33 H 13.466172 4.165298 0.000000 34 H 10.051912 5.513876 6.078191 0.000000 35 H 9.798383 7.985840 7.036785 4.190486 0.000000 36 H 8.635305 6.878203 4.878374 3.973541 5.126624 37 H 6.624224 9.745085 9.776401 5.020598 7.487377 38 H 4.583604 11.783133 11.263382 6.933080 8.520466 39 H 2.674758 14.053471 13.154443 9.060921 9.851844 40 H 2.675944 13.200015 11.229121 8.494924 7.711983 41 H 4.597454 10.727460 8.922350 6.146767 5.894406 42 H 11.080970 5.194392 2.573179 4.780665 6.249044 43 H 11.362371 4.810604 3.530623 4.759372 7.313350 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588349 2.281589 0.000000 39 H 8.308009 4.708997 2.455021 0.000000 40 H 6.575950 6.321256 4.955649 4.301348 0.000000 41 H 4.178273 4.774436 4.294951 4.954973 2.477011 42 H 2.494200 7.495642 8.824412 10.685728 8.980928 43 H 3.216650 6.968730 8.502618 10.572994 9.570438 41 42 43 41 H 0.000000 42 H 6.641639 0.000000 43 H 7.199679 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248754 0.0642520 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8921272293 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8580101212 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1751. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1805 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1751. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3271 344. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001489 -0.000000303 0.000000104 2 9 -0.000000097 -0.000002263 -0.000000123 3 9 -0.000001348 0.000001011 0.000000029 4 8 0.000001343 0.000000533 0.000000101 5 1 0.000001530 0.000000619 0.000000137 6 7 0.000000290 0.000001798 0.000000064 7 7 0.000001236 0.000001299 0.000000148 8 7 0.000000437 0.000001675 0.000000099 9 7 -0.000000001 0.000000044 0.000000077 10 7 -0.000001448 -0.000001389 -0.000000108 11 6 0.000001025 0.000001302 0.000000152 12 6 -0.000000108 0.000001991 0.000000153 13 6 0.000000358 0.000001753 0.000000069 14 6 0.000000517 0.000000799 0.000000073 15 6 -0.000000157 0.000000197 0.000000020 16 6 0.000000096 -0.000000846 -0.000000008 17 6 -0.000000657 -0.000001443 -0.000000167 18 6 -0.000001339 -0.000001251 -0.000000169 19 6 -0.000001608 -0.000000569 -0.000000124 20 6 -0.000001154 0.000000350 -0.000000121 21 6 0.000000072 0.000000598 0.000000040 22 6 0.000000439 0.000000080 -0.000000034 23 6 0.000001330 -0.000000614 0.000000048 24 6 0.000000455 -0.000000520 0.000000030 25 6 0.000000081 -0.000000647 -0.000000057 26 6 0.000000545 -0.000000957 -0.000000023 27 6 0.000000161 -0.000001110 -0.000000044 28 6 -0.000000731 -0.000001019 -0.000000038 29 6 -0.000001201 -0.000000750 -0.000000067 30 6 -0.000000807 -0.000000537 -0.000000067 31 6 -0.000001110 -0.000001289 -0.000000266 32 1 0.000001496 0.000001069 0.000000139 33 1 -0.000000679 0.000002340 0.000000067 34 1 0.000000777 -0.000001007 0.000000007 35 1 -0.000001868 -0.000001808 -0.000000213 36 1 -0.000000477 0.000001035 0.000000026 37 1 0.000001843 -0.000000993 0.000000060 38 1 0.000001259 -0.000001037 0.000000018 39 1 0.000000562 -0.000001393 -0.000000053 40 1 -0.000001895 -0.000000643 -0.000000149 41 1 -0.000001192 -0.000000289 -0.000000081 42 1 -0.000000305 0.000001996 0.000000083 43 1 0.000000839 0.000002187 0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002340 RMS 0.000000914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000053 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 33 44 71 DE= 2.91D-11 DEPred=-1.43D-12 R=-2.03D+01 Trust test=-2.03D+01 RLast= 9.59D-06 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00074 0.00196 0.00332 0.00518 0.00854 Eigenvalues --- 0.01122 0.01341 0.01484 0.01582 0.01782 Eigenvalues --- 0.01851 0.01926 0.01948 0.02004 0.02075 Eigenvalues --- 0.02101 0.02116 0.02150 0.02162 0.02193 Eigenvalues --- 0.02201 0.02213 0.02225 0.02255 0.02375 Eigenvalues --- 0.02418 0.02518 0.02544 0.02574 0.02597 Eigenvalues --- 0.02819 0.03539 0.04695 0.05141 0.05474 Eigenvalues --- 0.05765 0.05898 0.06508 0.06791 0.07082 Eigenvalues --- 0.07367 0.08196 0.09223 0.10056 0.12029 Eigenvalues --- 0.12926 0.14009 0.15616 0.15776 0.15846 Eigenvalues --- 0.15943 0.15985 0.16002 0.16008 0.16130 Eigenvalues --- 0.16375 0.17550 0.18318 0.19403 0.20380 Eigenvalues --- 0.21959 0.22443 0.22842 0.23230 0.23742 Eigenvalues --- 0.23886 0.24166 0.24447 0.24715 0.24938 Eigenvalues --- 0.25055 0.25278 0.25922 0.26399 0.27697 Eigenvalues --- 0.29579 0.30203 0.30538 0.31091 0.32104 Eigenvalues --- 0.33187 0.34334 0.34509 0.34905 0.34968 Eigenvalues --- 0.35055 0.35291 0.35310 0.35349 0.35419 Eigenvalues --- 0.35425 0.35445 0.35564 0.35763 0.35828 Eigenvalues --- 0.36069 0.36252 0.36845 0.40303 0.42125 Eigenvalues --- 0.42514 0.42897 0.43901 0.45821 0.46602 Eigenvalues --- 0.46675 0.48015 0.48507 0.48985 0.49560 Eigenvalues --- 0.50306 0.50991 0.51562 0.52353 0.53689 Eigenvalues --- 0.54380 0.56379 0.56647 0.57802 0.60346 Eigenvalues --- 0.64201 0.69184 1.28348 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-8.53656464D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23973 0.76027 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000414 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 -0.00000 0.00000 0.00000 3.29316 R2 3.24034 0.00000 0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 -0.00000 0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 -0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 0.00000 -0.00000 0.00000 0.00000 2.60110 R7 2.55982 0.00000 -0.00000 0.00000 0.00000 2.55982 R8 2.49879 0.00000 -0.00000 0.00000 0.00000 2.49879 R9 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 0.00000 -0.00000 0.00000 2.49655 R11 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 -0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 0.00000 -0.00000 0.00000 0.00000 2.45932 R14 2.60198 -0.00000 -0.00000 0.00000 -0.00000 2.60198 R15 2.19162 0.00000 -0.00000 0.00000 0.00000 2.19162 R16 2.04127 0.00000 -0.00000 0.00000 0.00000 2.04127 R17 2.04008 0.00000 -0.00000 0.00000 -0.00000 2.04008 R18 2.86814 -0.00000 0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 -0.00000 -0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 -0.00000 0.00000 0.00000 0.00000 2.96607 R22 2.77781 -0.00000 -0.00000 0.00000 -0.00000 2.77781 R23 2.79750 0.00000 -0.00000 0.00000 0.00000 2.79750 R24 2.77886 -0.00000 -0.00000 0.00000 0.00000 2.77886 R25 2.99257 0.00000 0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 0.00000 -0.00000 0.00000 0.00000 2.54414 R27 2.04474 0.00000 -0.00000 0.00000 0.00000 2.04474 R28 2.73954 0.00000 -0.00000 0.00000 -0.00000 2.73954 R29 2.55019 0.00000 0.00000 -0.00000 0.00000 2.55019 R30 2.05678 0.00000 -0.00000 0.00000 0.00000 2.05678 R31 2.52315 -0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00186 D109 0.00091 -0.00000 -0.00000 0.00000 -0.00000 0.00091 D110 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D111 -3.13895 -0.00000 -0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 -0.00000 0.00000 0.00000 0.00163 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 0.000004 0.000004 NO Predicted change in Energy=-4.615445D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695283 5.257323 7.294688 2 9 0 -1.100816 8.022664 3.891003 3 9 0 3.912785 9.708384 3.997477 4 8 0 3.114901 5.640134 4.848031 5 1 0 3.295267 5.419607 3.912551 6 7 0 5.250501 7.453934 0.932553 7 7 0 4.383838 6.031063 2.448326 8 7 0 4.972032 7.081503 3.069420 9 7 0 2.056584 7.510315 8.469262 10 7 0 -0.504584 9.396267 15.391895 11 6 0 4.574701 6.304204 1.169923 12 6 0 5.477668 7.916550 2.150281 13 6 0 4.954537 7.172635 4.519311 14 6 0 3.552129 6.930098 5.046568 15 6 0 2.440550 8.033171 4.940784 16 6 0 1.079870 7.561375 4.598049 17 6 0 0.133637 8.438816 4.214286 18 6 0 0.374066 9.858615 4.381634 19 6 0 1.662498 10.257974 4.341408 20 6 0 2.679073 9.399450 4.452133 21 6 0 3.098846 7.552777 6.298596 22 6 0 2.318444 6.883482 7.359219 23 6 0 1.041574 5.476945 8.864619 24 6 0 1.332567 6.725916 9.338970 25 6 0 0.939174 7.282749 10.647944 26 6 0 0.403064 6.470687 11.655024 27 6 0 0.027908 7.009343 12.875157 28 6 0 0.191226 8.379801 13.107606 29 6 0 0.732437 9.200515 12.112283 30 6 0 1.102081 8.651019 10.894670 31 6 0 -0.193592 8.942240 14.371025 32 1 0 4.213570 5.649994 0.389916 33 1 0 5.989137 8.831493 2.408612 34 1 0 0.850600 6.506695 4.674694 35 1 0 -0.454830 10.488584 4.698943 36 1 0 3.738287 8.328404 6.707345 37 1 0 0.478287 4.686888 9.339037 38 1 0 0.285192 5.404496 11.496211 39 1 0 -0.385002 6.373622 13.649990 40 1 0 0.859528 10.261550 12.294722 41 1 0 1.521791 9.280147 10.118983 42 1 0 5.338639 8.148605 4.802723 43 1 0 5.601551 6.395962 4.935128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200995 0.000000 3 F 5.966645 5.290480 0.000000 4 O 2.854468 4.936053 4.232106 0.000000 5 H 3.745015 5.109004 4.333838 0.977900 0.000000 6 N 7.611927 7.029588 4.033086 4.814730 4.103878 7 N 5.595912 6.010759 4.018015 2.742556 1.924272 8 N 5.649567 6.200021 2.980570 2.947870 2.506853 9 N 2.566346 5.584992 5.317317 4.210810 5.164205 10 N 9.356016 11.597966 12.224702 11.763600 12.729024 11 C 6.848339 6.524483 4.474554 4.012541 3.153010 12 C 6.916853 6.805720 3.011920 4.247658 3.755422 13 C 4.689763 6.146920 2.790624 2.416791 2.488864 14 C 3.361562 4.917208 2.991578 1.376442 1.906189 15 C 3.715053 3.693701 2.421496 2.487966 2.935732 16 C 3.599896 2.338396 3.604960 2.809806 3.156749 17 C 4.695690 1.342226 3.992589 4.137896 4.382074 18 C 5.603872 2.405558 3.562679 5.052255 5.334628 19 C 5.807705 3.582650 2.341821 4.867297 5.124417 20 C 5.119099 4.061769 1.350629 3.805146 4.063249 21 C 2.869024 4.863585 3.256423 2.400542 3.206589 22 C 1.742666 5.001760 4.671542 2.913129 3.869966 23 C 1.714717 5.983927 7.059603 4.523084 5.441084 24 C 2.543111 6.106001 6.639592 4.952188 5.916473 25 C 3.989784 7.096851 7.678202 6.408663 7.374822 26 C 4.706869 8.059176 9.024348 7.374214 8.331596 27 C 6.082051 9.111304 10.059338 8.708559 9.671153 28 C 6.767723 9.313576 9.930236 9.180099 10.146273 29 C 6.299607 8.505151 8.730557 8.433374 9.386105 30 C 4.982864 7.368781 7.522589 7.048312 8.000130 31 C 8.198842 10.559335 11.183015 10.608367 11.574142 32 H 7.360152 6.791898 5.438336 4.591510 3.647645 33 H 7.421968 7.288286 2.757656 4.939308 4.599971 34 H 3.023043 2.592366 4.481786 2.430644 2.781909 35 H 6.223099 2.674103 4.491862 6.022680 6.354225 36 H 3.735020 5.607333 3.046011 3.327529 4.058108 37 H 2.446597 6.580429 8.095892 5.294293 6.157841 38 H 4.434277 8.161803 9.376241 7.229182 8.159208 39 H 6.779644 9.923183 11.079829 9.500621 10.453336 40 H 7.123280 8.915047 8.858479 9.049718 9.981885 41 H 4.918318 6.873651 6.585824 6.600805 7.521223 42 H 5.276689 6.504897 2.261502 3.352535 3.523523 43 H 4.703505 6.975535 3.834483 2.600441 2.705158 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185736 6.622384 6.151586 0.000000 10 N 15.683311 14.239286 13.681917 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815111 15.415073 12 C 1.322301 2.200080 1.340816 7.197108 14.605385 13 C 3.609925 2.432666 1.452857 4.910629 12.367685 14 C 4.481516 2.872432 2.438885 3.779966 11.382650 15 C 4.929224 3.741276 3.288780 3.587613 10.943381 16 C 5.553518 4.228400 4.209026 3.992853 11.062751 17 C 6.158089 5.194237 5.153938 4.760742 11.236680 18 C 6.438810 5.870784 5.529516 5.005406 11.054937 19 C 5.688294 5.371799 4.760350 4.974345 11.293894 20 C 4.773334 4.274049 3.541529 4.482594 11.393599 21 C 5.782198 4.334905 3.762779 2.408299 9.953454 22 C 7.086918 5.395307 5.048080 1.301417 8.877357 23 C 9.194630 7.255797 7.183831 2.306760 7.768978 24 C 9.303121 7.567962 7.258057 1.376907 6.866135 25 C 10.630412 8.981434 8.587110 2.459074 5.390406 26 C 11.808294 10.040076 9.744801 3.736848 4.831879 27 C 13.042197 11.342396 10.981895 4.876310 3.509264 28 C 13.216861 11.692511 11.194054 5.074426 2.595252 29 C 12.183998 10.806027 10.209688 4.228681 3.510613 30 C 10.857539 9.432646 8.869860 2.845151 4.833406 31 C 14.575518 13.098800 12.564724 6.476458 1.159756 32 H 2.150321 2.100299 3.131170 8.566751 16.166476 33 H 2.149884 3.228152 2.129233 7.344519 14.527664 34 H 5.853205 4.203179 4.460213 4.106142 11.182333 35 H 7.479679 6.953235 6.611685 5.421494 10.748714 36 H 6.033217 4.881982 4.038735 2.569387 9.724387 37 H 10.054827 8.033806 8.076882 3.349518 7.731842 38 H 11.850964 9.952674 9.787217 4.090809 5.633324 39 H 13.952031 12.179345 11.880545 5.838951 3.490690 40 H 12.500489 11.281370 10.589220 4.861726 3.493136 41 H 10.081112 8.808339 8.150738 2.477880 5.650069 42 H 3.933008 3.307388 2.068199 4.962137 12.158556 43 H 4.154894 2.792876 2.084976 5.128224 12.475204 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057803 3.615144 1.517752 0.000000 15 C 4.665117 4.126087 2.690407 1.569576 0.000000 16 C 5.054342 5.045626 3.894915 2.590704 1.480374 17 C 5.792043 5.752525 4.993729 3.828186 2.452385 18 C 6.371363 5.898925 5.311701 4.372464 2.813406 19 C 5.845643 4.983857 4.515361 3.891364 2.431946 20 C 4.893553 3.915310 3.184487 2.685755 1.470507 21 C 5.480910 4.795795 2.598837 1.469956 1.583599 22 C 6.613142 6.179075 3.885573 2.621547 2.680583 23 C 8.507390 8.409099 6.088378 4.795003 4.887525 24 C 8.799011 8.383121 6.045439 4.836617 4.720231 25 C 10.198406 9.654528 7.327715 6.190906 5.948860 26 C 11.285726 10.871167 8.492764 7.334805 7.188444 27 C 12.577084 12.064239 9.701468 8.585640 8.356036 28 C 12.885311 12.174730 9.894705 8.853115 8.478007 29 C 11.953528 11.108882 8.921415 7.939130 7.463963 30 C 10.589491 9.805587 7.594224 6.569977 6.133677 31 C 14.281630 13.511544 11.255710 10.248154 9.833339 32 H 1.080193 3.135937 4.463112 4.874482 5.434476 33 H 3.149947 1.079563 2.877022 4.063633 4.431893 34 H 5.117944 5.456199 4.160519 2.759677 2.220106 35 H 7.433654 6.950222 6.347365 5.370232 3.804046 36 H 5.954831 4.895090 2.757274 2.179012 2.211792 37 H 9.280665 9.332885 7.031750 5.736357 5.864530 38 H 11.217913 10.982652 8.579408 7.389062 7.384384 39 H 13.429651 12.999801 10.607469 9.477845 9.305273 40 H 12.378378 11.390168 9.314908 8.419288 7.845108 41 H 9.912728 9.000477 6.897948 5.947638 5.404888 42 H 4.145197 2.666201 1.086450 2.176198 2.903671 43 H 3.903793 3.175359 1.093047 2.120813 3.559833 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770733 2.379687 1.349505 0.000000 20 C 2.440750 2.731049 2.351353 1.335195 0.000000 21 C 2.639735 3.731203 4.051673 3.634799 2.644964 22 C 3.101236 4.133164 4.636597 4.574346 3.861515 23 C 4.748678 5.587721 6.304106 6.610841 6.126784 24 C 4.820600 5.534784 5.942028 6.128614 5.730797 25 C 6.057942 6.586147 6.798608 7.010532 6.774640 26 C 7.172766 7.701344 8.023783 8.331788 8.101821 27 C 8.361930 8.778681 8.965383 9.276333 9.148148 28 C 8.594887 8.893702 8.852282 9.085065 9.063459 29 C 7.698779 7.957204 7.766882 7.897450 7.906128 30 C 6.390247 6.753550 6.663927 6.770643 6.674828 31 C 9.951862 10.174471 10.047383 10.284427 10.336618 32 H 5.584070 6.248935 6.956156 6.584507 5.737134 33 H 5.523380 6.140157 6.039604 4.948772 3.931294 34 H 1.082030 2.111659 3.398284 3.852577 3.429413 35 H 3.306665 2.186947 1.088400 2.159651 3.326932 36 H 3.479173 4.384180 4.366745 3.691855 2.712021 37 H 5.576876 6.360725 7.164738 7.577311 7.136773 38 H 7.271058 7.890279 8.394300 8.754680 8.444487 39 H 9.246310 9.672978 9.930950 10.292237 10.156021 40 H 8.159551 8.315210 7.938198 7.993746 8.096923 41 H 5.799154 6.123745 5.879547 5.861426 5.785043 42 H 4.303933 5.246191 5.267679 4.263362 2.959868 43 H 4.681603 5.881407 6.294674 5.548312 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367337 0.000000 25 C 4.863530 3.588525 2.540012 1.475885 0.000000 26 C 6.093396 4.721549 3.030112 2.508630 1.400381 27 C 7.278539 5.973940 4.411368 3.779826 2.421907 28 C 7.449888 6.309356 5.210816 4.270903 2.795154 29 C 6.489521 5.520478 4.950541 3.764978 2.421746 30 C 5.130019 4.135594 3.768224 2.485830 1.399849 31 C 8.828072 7.727499 6.622266 5.706386 4.230650 32 H 6.306798 7.326949 9.050530 9.462735 10.891038 33 H 5.012072 6.463531 8.798374 8.610862 9.787099 34 H 2.964111 3.082728 4.318835 4.694233 6.024104 35 H 4.879187 5.269239 6.686449 6.235568 6.900090 36 H 1.085153 2.128073 4.478494 3.909080 4.945376 37 H 4.932031 3.482942 1.080072 2.210753 2.943493 38 H 6.288637 4.841097 2.739094 2.738035 2.162194 39 H 8.220133 6.866030 5.073354 4.653928 3.404737 40 H 6.950217 6.156214 5.889923 4.632596 3.404626 41 H 4.479538 3.740983 4.033408 2.677372 2.146821 42 H 2.758500 4.154249 6.488569 6.216928 7.366926 43 H 3.075842 4.110072 6.089243 6.142225 7.427006 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412595 2.787701 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454822 3.721374 32 H 11.920409 13.238158 13.615092 12.733357 11.359462 33 H 11.057746 12.182160 12.177367 11.042205 9.794337 34 H 6.994755 8.256941 8.663562 7.911281 6.584031 35 H 8.078771 8.898799 8.693099 7.617502 6.647379 36 H 6.249348 7.317700 7.317624 6.245724 4.958563 37 H 2.924277 4.254501 5.284139 5.303613 4.303888 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609840 9.729643 9.773453 8.703635 7.437247 43 H 8.496285 9.720380 9.999832 9.115116 7.800426 31 32 33 34 35 31 C 0.000000 32 H 15.024426 0.000000 33 H 13.466169 4.165298 0.000000 34 H 10.051918 5.513876 6.078188 0.000000 35 H 9.798398 7.985840 7.036780 4.190486 0.000000 36 H 8.635303 6.878203 4.878373 3.973541 5.126625 37 H 6.624224 9.745085 9.776400 5.020599 7.487380 38 H 4.583604 11.783133 11.263381 6.933082 8.520472 39 H 2.674758 14.053472 13.154442 9.060925 9.851854 40 H 2.675944 13.200017 11.229119 8.494931 7.711999 41 H 4.597454 10.727462 8.922348 6.146773 5.894420 42 H 11.080967 5.194392 2.573179 4.780665 6.249044 43 H 11.362367 4.810604 3.530625 4.759372 7.313350 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588349 2.281589 0.000000 39 H 8.308008 4.708997 2.455021 0.000000 40 H 6.575948 6.321256 4.955649 4.301348 0.000000 41 H 4.178271 4.774437 4.294951 4.954973 2.477011 42 H 2.494201 7.495642 8.824412 10.685727 8.980925 43 H 3.216650 6.968729 8.502617 10.572991 9.570433 41 42 43 41 H 0.000000 42 H 6.641636 0.000000 43 H 7.199675 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248752 0.0642519 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8919694744 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8578523704 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2108. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2402 405. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3037. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3323 2716. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001521 -0.000000322 0.000000133 2 9 -0.000000126 -0.000002226 -0.000000047 3 9 -0.000001315 0.000000999 -0.000000104 4 8 0.000001350 0.000000533 0.000000095 5 1 0.000001505 0.000000626 0.000000133 6 7 0.000000327 0.000001800 0.000000061 7 7 0.000001088 0.000001390 0.000000146 8 7 0.000000485 0.000001641 0.000000086 9 7 -0.000000029 0.000000082 0.000000050 10 7 -0.000001576 -0.000001329 -0.000000108 11 6 0.000000927 0.000001340 0.000000153 12 6 0.000000016 0.000001923 0.000000181 13 6 0.000000389 0.000001737 0.000000062 14 6 0.000000481 0.000000804 0.000000053 15 6 -0.000000144 0.000000112 -0.000000034 16 6 0.000000103 -0.000000843 -0.000000063 17 6 -0.000000638 -0.000001493 -0.000000152 18 6 -0.000001329 -0.000001206 -0.000000085 19 6 -0.000001667 -0.000000490 -0.000000094 20 6 -0.000001157 0.000000311 -0.000000092 21 6 0.000000085 0.000000602 0.000000036 22 6 0.000000458 0.000000057 -0.000000006 23 6 0.000001360 -0.000000647 0.000000043 24 6 0.000000462 -0.000000521 0.000000007 25 6 0.000000109 -0.000000658 -0.000000035 26 6 0.000000622 -0.000000987 0.000000038 27 6 0.000000212 -0.000000999 0.000000002 28 6 -0.000000778 -0.000000972 0.000000040 29 6 -0.000001338 -0.000000790 0.000000001 30 6 -0.000000844 -0.000000499 -0.000000065 31 6 -0.000000973 -0.000001421 -0.000000471 32 1 0.000001461 0.000001091 0.000000136 33 1 -0.000000640 0.000002312 0.000000066 34 1 0.000000782 -0.000000977 0.000000001 35 1 -0.000001847 -0.000001824 -0.000000179 36 1 -0.000000466 0.000001036 0.000000035 37 1 0.000001842 -0.000000991 0.000000060 38 1 0.000001313 -0.000001049 0.000000033 39 1 0.000000594 -0.000001396 -0.000000062 40 1 -0.000001950 -0.000000652 -0.000000189 41 1 -0.000001215 -0.000000282 -0.000000107 42 1 -0.000000299 0.000001994 0.000000087 43 1 0.000000841 0.000002185 0.000000158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002312 RMS 0.000000916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000362 RMS 0.000000093 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 32 33 44 72 DE= -5.46D-12 DEPred=-4.62D-12 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00148 0.00214 0.00269 0.00412 0.00963 Eigenvalues --- 0.01124 0.01236 0.01470 0.01581 0.01757 Eigenvalues --- 0.01848 0.01891 0.01942 0.02030 0.02081 Eigenvalues --- 0.02098 0.02129 0.02151 0.02162 0.02185 Eigenvalues --- 0.02201 0.02213 0.02221 0.02260 0.02372 Eigenvalues --- 0.02409 0.02498 0.02542 0.02595 0.02598 Eigenvalues --- 0.02731 0.03490 0.04125 0.05132 0.05397 Eigenvalues --- 0.05725 0.05813 0.06467 0.06814 0.07049 Eigenvalues --- 0.07322 0.08204 0.09222 0.10145 0.11952 Eigenvalues --- 0.12967 0.13894 0.15418 0.15821 0.15865 Eigenvalues --- 0.15928 0.15987 0.16002 0.16008 0.16125 Eigenvalues --- 0.16450 0.17525 0.18672 0.19359 0.20306 Eigenvalues --- 0.21971 0.22218 0.22845 0.23155 0.23681 Eigenvalues --- 0.23890 0.24132 0.24265 0.24740 0.24912 Eigenvalues --- 0.25051 0.25203 0.25922 0.26459 0.27640 Eigenvalues --- 0.29043 0.29478 0.30254 0.30823 0.31957 Eigenvalues --- 0.33122 0.33598 0.34331 0.34751 0.34919 Eigenvalues --- 0.34957 0.35228 0.35301 0.35359 0.35418 Eigenvalues --- 0.35432 0.35443 0.35554 0.35640 0.35767 Eigenvalues --- 0.36058 0.36140 0.36487 0.40044 0.42131 Eigenvalues --- 0.42491 0.42643 0.43736 0.45812 0.46269 Eigenvalues --- 0.46623 0.47700 0.48031 0.49041 0.49597 Eigenvalues --- 0.50370 0.50553 0.51323 0.52235 0.53798 Eigenvalues --- 0.54085 0.56345 0.56450 0.57777 0.59959 Eigenvalues --- 0.64187 0.67788 1.28385 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-2.51753046D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39041 0.60959 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 -0.00000 0.00000 0.00000 3.29316 R2 3.24034 -0.00000 0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 -0.00000 0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 -0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 0.00000 -0.00000 0.00000 0.00000 2.60110 R7 2.55982 0.00000 -0.00000 0.00000 0.00000 2.55982 R8 2.49879 0.00000 -0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 -0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 -0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 0.00000 -0.00000 0.00000 -0.00000 2.45932 R14 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R15 2.19162 0.00000 -0.00000 0.00000 0.00000 2.19162 R16 2.04127 0.00000 -0.00000 0.00000 0.00000 2.04127 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 0.00000 0.00000 0.00000 0.00000 2.86814 R19 2.05309 -0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R21 2.96607 0.00000 -0.00000 -0.00000 -0.00000 2.96607 R22 2.77781 0.00000 0.00000 0.00000 0.00000 2.77781 R23 2.79750 0.00000 -0.00000 0.00000 0.00000 2.79750 R24 2.77886 0.00000 -0.00000 0.00000 0.00000 2.77886 R25 2.99257 -0.00000 0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 0.00000 -0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 0.00000 -0.00000 0.00000 0.00000 2.04474 R28 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R29 2.55019 -0.00000 -0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 0.00000 -0.00000 0.00000 0.00000 2.05678 R31 2.52315 -0.00000 0.00000 -0.00000 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3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 -0.00000 -0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.014873D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695296 5.257318 7.294692 2 9 0 -1.100820 8.022654 3.891025 3 9 0 3.912778 9.708381 3.997467 4 8 0 3.114908 5.640131 4.848031 5 1 0 3.295267 5.419607 3.912549 6 7 0 5.250499 7.453942 0.932549 7 7 0 4.383826 6.031075 2.448319 8 7 0 4.972030 7.081508 3.069415 9 7 0 2.056593 7.510311 8.469264 10 7 0 -0.504605 9.396279 15.391881 11 6 0 4.574690 6.304217 1.169917 12 6 0 5.477673 7.916552 2.150277 13 6 0 4.954540 7.172636 4.519306 14 6 0 3.552134 6.930095 5.046567 15 6 0 2.440553 8.033166 4.940786 16 6 0 1.079872 7.561368 4.598057 17 6 0 0.133635 8.438808 4.214302 18 6 0 0.374062 9.858607 4.381652 19 6 0 1.662493 10.257967 4.341418 20 6 0 2.679070 9.399445 4.452134 21 6 0 3.098853 7.552774 6.298597 22 6 0 2.318454 6.883478 7.359222 23 6 0 1.041586 5.476941 8.864623 24 6 0 1.332575 6.725913 9.338971 25 6 0 0.939178 7.282748 10.647943 26 6 0 0.403048 6.470692 11.655017 27 6 0 0.027887 7.009350 12.875147 28 6 0 0.191219 8.379807 13.107599 29 6 0 0.732450 9.200515 12.112283 30 6 0 1.102099 8.651017 10.894672 31 6 0 -0.193606 8.942249 14.371015 32 1 0 4.213551 5.650013 0.389908 33 1 0 5.989150 8.831490 2.408611 34 1 0 0.850604 6.506687 4.674702 35 1 0 -0.454833 10.488574 4.698967 36 1 0 3.738294 8.328402 6.707344 37 1 0 0.478300 4.686883 9.339041 38 1 0 0.285165 5.404502 11.496202 39 1 0 -0.385039 6.373634 13.649975 40 1 0 0.859550 10.261549 12.294724 41 1 0 1.521823 9.280140 10.118990 42 1 0 5.338641 8.148607 4.802719 43 1 0 5.601557 6.395964 4.935119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200991 0.000000 3 F 5.966648 5.290479 0.000000 4 O 2.854469 4.936055 4.232105 0.000000 5 H 3.745015 5.109001 4.333834 0.977900 0.000000 6 N 7.611932 7.029600 4.033078 4.814734 4.103883 7 N 5.595912 6.010751 4.018000 2.742555 1.924272 8 N 5.649568 6.200025 2.980563 2.947872 2.506856 9 N 2.566346 5.584981 5.317321 4.210811 5.164205 10 N 9.356016 11.597931 12.224703 11.763601 12.729023 11 C 6.848342 6.524482 4.474539 4.012543 3.153013 12 C 6.916857 6.805735 3.011920 4.247662 3.755427 13 C 4.689764 6.146922 2.790625 2.416791 2.488866 14 C 3.361562 4.917209 2.991579 1.376442 1.906188 15 C 3.715052 3.693701 2.421496 2.487966 2.935728 16 C 3.599894 2.338396 3.604959 2.809806 3.156745 17 C 4.695686 1.342226 3.992588 4.137897 4.382071 18 C 5.603868 2.405559 3.562678 5.052256 5.334624 19 C 5.807702 3.582649 2.341821 4.867297 5.124413 20 C 5.119099 4.061769 1.350628 3.805146 4.063246 21 C 2.869024 4.863583 3.256426 2.400542 3.206588 22 C 1.742666 5.001754 4.671546 2.913130 3.869966 23 C 1.714717 5.983914 7.059606 4.523085 5.441085 24 C 2.543111 6.105986 6.639595 4.952189 5.916473 25 C 3.989784 7.096830 7.678204 6.408664 7.374822 26 C 4.706869 8.059142 9.024351 7.374217 8.331598 27 C 6.082051 9.111268 10.059341 8.708561 9.671154 28 C 6.767723 9.313547 9.930238 9.180101 10.146273 29 C 6.299608 8.505134 8.730558 8.433374 9.386103 30 C 4.982864 7.368769 7.522591 7.048312 8.000128 31 C 8.198842 10.559302 11.183015 10.608368 11.574142 32 H 7.360154 6.791892 5.438318 4.591511 3.647647 33 H 7.421973 7.288308 2.757666 4.939313 4.599976 34 H 3.023041 2.592366 4.481785 2.430645 2.781905 35 H 6.223093 2.674103 4.491863 6.022680 6.354221 36 H 3.735020 5.607331 3.046017 3.327530 4.058108 37 H 2.446597 6.580415 8.095894 5.294294 6.157841 38 H 4.434278 8.161764 9.376245 7.229187 8.159212 39 H 6.779644 9.923140 11.079832 9.500625 10.453339 40 H 7.123280 8.915035 8.858479 9.049717 9.981882 41 H 4.918318 6.873651 6.585826 6.600803 7.521219 42 H 5.276689 6.504898 2.261506 3.352535 3.523524 43 H 4.703506 6.975536 3.834484 2.600440 2.705161 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185737 6.622381 6.151586 0.000000 10 N 15.683310 14.239283 13.681918 7.618349 0.000000 11 C 1.354596 1.321116 2.090491 7.815110 15.415069 12 C 1.322301 2.200080 1.340816 7.197111 14.605387 13 C 3.609925 2.432666 1.452858 4.910630 12.367690 14 C 4.481518 2.872428 2.438885 3.779967 11.382650 15 C 4.929226 3.741266 3.288778 3.587611 10.943373 16 C 5.553524 4.228391 4.209027 3.992847 11.062735 17 C 6.158098 5.194228 5.153940 4.760732 11.236653 18 C 6.438817 5.870774 5.529517 5.005395 11.054907 19 C 5.688298 5.371786 4.760348 4.974338 11.293873 20 C 4.773333 4.274036 3.541526 4.482593 11.393589 21 C 5.782199 4.334901 3.762778 2.408299 9.953454 22 C 7.086921 5.395305 5.048081 1.301417 8.877357 23 C 9.194634 7.255797 7.183833 2.306760 7.768978 24 C 9.303123 7.567960 7.258059 1.376907 6.866135 25 C 10.630414 8.981432 8.587111 2.459074 5.390405 26 C 11.808298 10.040077 9.744807 3.736849 4.831878 27 C 13.042200 11.342397 10.981900 4.876311 3.509263 28 C 13.216861 11.692508 11.194055 5.074426 2.595252 29 C 12.183995 10.806021 10.209686 4.228679 3.510612 30 C 10.857537 9.432641 8.869857 2.845149 4.833405 31 C 14.575518 13.098797 12.564725 6.476458 1.159756 32 H 2.150321 2.100299 3.131170 8.566748 16.166469 33 H 2.149884 3.228152 2.129233 7.344524 14.527669 34 H 5.853211 4.203171 4.460215 4.106138 11.182320 35 H 7.479687 6.953225 6.611685 5.421480 10.748675 36 H 6.033217 4.881979 4.038735 2.569387 9.724389 37 H 10.054831 8.033806 8.076884 3.349518 7.731843 38 H 11.850972 9.952678 9.787226 4.090812 5.633324 39 H 13.952035 12.179348 11.880552 5.838953 3.490690 40 H 12.500484 11.281361 10.589215 4.861724 3.493136 41 H 10.081108 8.808331 8.150731 2.477876 5.650069 42 H 3.933008 3.307388 2.068199 4.962137 12.158559 43 H 4.154892 2.792882 2.084977 5.128227 12.475215 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057802 3.615147 1.517752 0.000000 15 C 4.665111 4.126093 2.690407 1.569575 0.000000 16 C 5.054338 5.045636 3.894916 2.590704 1.480375 17 C 5.792040 5.752538 4.993730 3.828187 2.452386 18 C 6.371358 5.898937 5.311701 4.372463 2.813406 19 C 5.845635 4.983866 4.515360 3.891363 2.431946 20 C 4.893543 3.915315 3.184486 2.685755 1.470508 21 C 5.480908 4.795798 2.598837 1.469956 1.583599 22 C 6.613141 6.179078 3.885573 2.621547 2.680582 23 C 8.507391 8.409103 6.088380 4.795004 4.887523 24 C 8.799011 8.383125 6.045441 4.836617 4.720228 25 C 10.198405 9.654531 7.327718 6.190906 5.948856 26 C 11.285727 10.871173 8.492772 7.334808 7.188438 27 C 12.577084 12.064245 9.701476 8.585643 8.356029 28 C 12.885308 12.174732 9.894709 8.853116 8.478001 29 C 11.953523 11.108882 8.921414 7.939129 7.463958 30 C 10.589486 9.805587 7.594221 6.569975 6.133674 31 C 14.281626 13.511546 11.255714 10.248154 9.833333 32 H 1.080193 3.135937 4.463113 4.874480 5.434467 33 H 3.149947 1.079563 2.877021 4.063639 4.431905 34 H 5.117942 5.456208 4.160520 2.759678 2.220107 35 H 7.433649 6.950234 6.347365 5.370231 3.804046 36 H 5.954829 4.895092 2.757274 2.179013 2.211792 37 H 9.280666 9.332889 7.031752 5.736357 5.864528 38 H 11.217918 10.982661 8.579419 7.389067 7.384378 39 H 13.429653 12.999809 10.607479 9.477848 9.305266 40 H 12.378371 11.390165 9.314904 8.419285 7.845104 41 H 9.912721 9.000473 6.897940 5.947634 5.404887 42 H 4.145196 2.666201 1.086451 2.176198 2.903671 43 H 3.903796 3.175355 1.093047 2.120813 3.559832 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770732 2.379686 1.349505 0.000000 20 C 2.440750 2.731049 2.351353 1.335195 0.000000 21 C 2.639734 3.731201 4.051671 3.634797 2.644965 22 C 3.101234 4.133159 4.636592 4.574342 3.861515 23 C 4.748672 5.587711 6.304095 6.610834 6.126782 24 C 4.820592 5.534772 5.942015 6.128605 5.730795 25 C 6.057933 6.586130 6.798590 7.010519 6.774636 26 C 7.172750 7.701318 8.023756 8.331770 8.101815 27 C 8.361914 8.778654 8.965353 9.276313 9.148140 28 C 8.594874 8.893679 8.852257 9.085047 9.063451 29 C 7.698772 7.957190 7.766864 7.897438 7.906123 30 C 6.390241 6.753540 6.663914 6.770633 6.674825 31 C 9.951848 10.174446 10.047355 10.284407 10.336610 32 H 5.584062 6.248927 6.956146 6.584494 5.737121 33 H 5.523396 6.140178 6.039625 4.948791 3.931309 34 H 1.082030 2.111659 3.398285 3.852576 3.429413 35 H 3.306665 2.186947 1.088400 2.159651 3.326932 36 H 3.479173 4.384178 4.366742 3.691853 2.712022 37 H 5.576870 6.360714 7.164727 7.577304 7.136771 38 H 7.271041 7.890249 8.394271 8.754661 8.444480 39 H 9.246290 9.672946 9.930916 10.292214 10.156012 40 H 8.159546 8.315200 7.938184 7.993736 8.096919 41 H 5.799155 6.123745 5.879544 5.861423 5.785043 42 H 4.303934 5.246193 5.267679 4.263362 2.959868 43 H 4.681604 5.881408 6.294674 5.548312 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367337 0.000000 25 C 4.863530 3.588525 2.540012 1.475885 0.000000 26 C 6.093398 4.721550 3.030111 2.508630 1.400382 27 C 7.278540 5.973941 4.411368 3.779826 2.421907 28 C 7.449888 6.309357 5.210816 4.270903 2.795154 29 C 6.489519 5.520477 4.950542 3.764978 2.421746 30 C 5.130017 4.135593 3.768225 2.485830 1.399849 31 C 8.828072 7.727498 6.622266 5.706386 4.230650 32 H 6.306795 7.326947 9.050531 9.462733 10.891035 33 H 5.012078 6.463537 8.798379 8.610868 9.787105 34 H 2.964112 3.082726 4.318830 4.694227 6.024096 35 H 4.879183 5.269231 6.686436 6.235550 6.900066 36 H 1.085153 2.128073 4.478494 3.909081 4.945378 37 H 4.932031 3.482942 1.080072 2.210753 2.943493 38 H 6.288642 4.841099 2.739093 2.738036 2.162194 39 H 8.220136 6.866032 5.073353 4.653929 3.404737 40 H 6.950214 6.156212 5.889924 4.632596 3.404626 41 H 4.479534 3.740981 4.033409 2.677372 2.146821 42 H 2.758499 4.154248 6.488570 6.216929 7.366928 43 H 3.075842 4.110073 6.089247 6.142229 7.427013 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412594 2.787701 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435496 2.454822 3.721374 32 H 11.920408 13.238156 13.615087 12.733350 11.359455 33 H 11.057754 12.182168 12.177372 11.042206 9.794339 34 H 6.994741 8.256926 8.663552 7.911275 6.584028 35 H 8.078736 8.898760 8.693065 7.617479 6.647362 36 H 6.249353 7.317705 7.317626 6.245721 4.958560 37 H 2.924275 4.254500 5.284140 5.303616 4.303890 38 H 1.084380 2.131482 3.384946 3.871606 3.401334 39 H 2.147174 1.083975 2.156611 3.406543 3.871659 40 H 3.871461 3.406662 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609846 9.729650 9.773456 8.703633 7.437243 43 H 8.496299 9.720394 9.999841 9.115118 7.800426 31 32 33 34 35 31 C 0.000000 32 H 15.024420 0.000000 33 H 13.466174 4.165298 0.000000 34 H 10.051906 5.513870 6.078201 0.000000 35 H 9.798360 7.985830 7.036802 4.190487 0.000000 36 H 8.635305 6.878200 4.878377 3.973541 5.126621 37 H 6.624225 9.745086 9.776405 5.020593 7.487366 38 H 4.583603 11.783135 11.263392 6.933066 8.520433 39 H 2.674757 14.053470 13.154452 9.060907 9.851809 40 H 2.675944 13.200008 11.229118 8.494928 7.711982 41 H 4.597453 10.727454 8.922346 6.146776 5.894416 42 H 11.080970 5.194391 2.573179 4.780665 6.249044 43 H 11.362376 4.810608 3.530618 4.759372 7.313349 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588357 2.281584 0.000000 39 H 8.308015 4.708995 2.455021 0.000000 40 H 6.575943 6.321259 4.955649 4.301348 0.000000 41 H 4.178263 4.774440 4.294951 4.954973 2.477011 42 H 2.494200 7.495643 8.824423 10.685737 8.980919 43 H 3.216651 6.968733 8.502636 10.573010 9.570431 41 42 43 41 H 0.000000 42 H 6.641627 0.000000 43 H 7.199668 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248758 0.0642520 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8924958929 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8583787749 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000026 -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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2650. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3458 1171. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1805. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2518 1453. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 4 cycles NFock= 4 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 0.000001571 -0.000000260 0.000000027 2 9 -0.000000319 -0.000002312 -0.000000171 3 9 -0.000001196 0.000001058 -0.000000068 4 8 0.000001347 0.000000536 0.000000097 5 1 0.000001525 0.000000615 0.000000150 6 7 0.000000276 0.000001749 0.000000127 7 7 0.000001157 0.000001167 0.000000126 8 7 0.000000492 0.000001711 0.000000141 9 7 0.000000015 -0.000000079 -0.000000162 10 7 -0.000001420 -0.000001444 -0.000000220 11 6 0.000001060 0.000001392 0.000000102 12 6 -0.000000092 0.000002041 0.000000011 13 6 0.000000310 0.000001730 0.000000148 14 6 0.000000509 0.000000955 0.000000109 15 6 -0.000000482 -0.000000079 -0.000000056 16 6 0.000000121 -0.000000741 -0.000000033 17 6 -0.000000135 -0.000001399 0.000000001 18 6 -0.000001624 -0.000001441 -0.000000147 19 6 -0.000001835 -0.000000124 -0.000000211 20 6 -0.000000950 -0.000000021 0.000000119 21 6 0.000000042 0.000000514 0.000000054 22 6 0.000000387 0.000000229 0.000000124 23 6 0.000001263 -0.000000734 0.000000039 24 6 0.000000588 -0.000000298 -0.000000023 25 6 0.000000050 -0.000000663 0.000000014 26 6 0.000000571 -0.000000985 0.000000001 27 6 0.000000192 -0.000001286 -0.000000077 28 6 -0.000000691 -0.000001060 -0.000000176 29 6 -0.000001201 -0.000000658 -0.000000214 30 6 -0.000000823 -0.000000489 -0.000000092 31 6 -0.000001222 -0.000001116 0.000000108 32 1 0.000001507 0.000001081 0.000000175 33 1 -0.000000686 0.000002317 0.000000075 34 1 0.000000807 -0.000000835 0.000000003 35 1 -0.000001763 -0.000001835 -0.000000226 36 1 -0.000000462 0.000000996 -0.000000010 37 1 0.000001820 -0.000001048 0.000000090 38 1 0.000001304 -0.000001041 0.000000042 39 1 0.000000595 -0.000001410 -0.000000006 40 1 -0.000001936 -0.000000623 -0.000000152 41 1 -0.000001234 -0.000000296 -0.000000084 42 1 -0.000000290 0.000002013 0.000000084 43 1 0.000000852 0.000002175 0.000000157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002317 RMS 0.000000920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000051 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 33 44 73 DE= -2.68D-11 DEPred=-1.01D-11 R= 2.64D+00 Trust test= 2.64D+00 RLast= 4.80D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00162 0.00201 0.00294 0.00454 0.00888 Eigenvalues --- 0.01041 0.01313 0.01495 0.01580 0.01783 Eigenvalues --- 0.01851 0.01916 0.01947 0.02009 0.02069 Eigenvalues --- 0.02096 0.02117 0.02150 0.02161 0.02183 Eigenvalues --- 0.02200 0.02213 0.02227 0.02254 0.02383 Eigenvalues --- 0.02415 0.02522 0.02559 0.02576 0.02590 Eigenvalues --- 0.02907 0.03500 0.04287 0.05126 0.05446 Eigenvalues --- 0.05745 0.05856 0.06492 0.06839 0.07046 Eigenvalues --- 0.07340 0.08190 0.09207 0.09956 0.12064 Eigenvalues --- 0.12820 0.14054 0.15488 0.15786 0.15840 Eigenvalues --- 0.15945 0.15984 0.16002 0.16008 0.16118 Eigenvalues --- 0.16403 0.17498 0.18591 0.19275 0.20324 Eigenvalues --- 0.21949 0.22297 0.22841 0.23335 0.23635 Eigenvalues --- 0.23880 0.24163 0.24351 0.24736 0.24923 Eigenvalues --- 0.25049 0.25259 0.25927 0.26271 0.27690 Eigenvalues --- 0.29501 0.30234 0.30475 0.30758 0.32040 Eigenvalues --- 0.33143 0.34286 0.34338 0.34889 0.34953 Eigenvalues --- 0.34991 0.35254 0.35303 0.35355 0.35420 Eigenvalues --- 0.35426 0.35437 0.35557 0.35743 0.35803 Eigenvalues --- 0.36069 0.36208 0.36851 0.39925 0.42100 Eigenvalues --- 0.42500 0.42924 0.43897 0.45828 0.46609 Eigenvalues --- 0.46618 0.48007 0.48102 0.49115 0.49512 Eigenvalues --- 0.50525 0.50818 0.51341 0.52269 0.53709 Eigenvalues --- 0.54004 0.56269 0.56466 0.57803 0.60258 Eigenvalues --- 0.64140 0.68776 1.28284 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-3.16564895D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.61634501D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001980 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 0.00000 -0.00000 -0.00000 3.29316 R2 3.24034 0.00000 0.00000 0.00000 0.00000 3.24035 R3 2.53644 0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 -0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 0.00000 0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 -0.00000 0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 -0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 -0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 -0.00000 0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 -0.00000 0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 0.00000 0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 -0.00000 0.00000 0.00000 0.00000 2.96607 R22 2.77781 -0.00000 0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 -0.00000 0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 -0.00000 0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 -0.00000 0.00000 0.00000 0.00000 2.99257 R26 2.54414 -0.00000 0.00000 0.00000 0.00000 2.54414 R27 2.04474 -0.00000 0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 -0.00000 0.00000 -0.00000 -0.00000 2.73954 R29 2.55019 0.00000 0.00000 0.00000 0.00000 2.55019 R30 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 0.00000 0.00000 0.00000 0.00000 2.52315 R32 2.79137 -0.00000 0.00000 -0.00000 -0.00000 2.79137 R33 2.05064 -0.00000 0.00000 0.00000 0.00000 2.05064 R34 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R36 2.78902 0.00000 0.00000 -0.00000 -0.00000 2.78902 R37 2.64634 0.00000 0.00000 -0.00000 -0.00000 2.64634 R38 2.64533 0.00000 0.00000 0.00000 0.00000 2.64533 R39 2.61822 -0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 R41 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R42 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R43 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R44 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R47 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.55370 -0.00000 0.00000 -0.00000 -0.00000 1.55370 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79392 0.00000 0.00000 0.00000 0.00000 1.79392 A4 1.79324 -0.00000 0.00000 0.00000 0.00000 1.79324 A5 1.90961 -0.00000 0.00000 -0.00000 -0.00000 1.90961 A6 2.09550 -0.00000 0.00000 -0.00000 -0.00000 2.09550 A7 2.27783 0.00000 0.00000 0.00000 0.00000 2.27783 A8 1.94999 0.00000 0.00000 -0.00000 -0.00000 1.94999 A9 2.00108 0.00000 0.00000 -0.00000 -0.00000 2.00108 A10 2.15832 -0.00000 0.00000 0.00000 0.00000 2.15832 A11 2.12379 -0.00000 0.00000 0.00000 0.00000 2.12379 A12 1.92690 0.00000 0.00000 -0.00000 -0.00000 1.92690 A13 2.21214 0.00000 0.00000 -0.00000 -0.00000 2.21214 A14 2.14415 -0.00000 0.00000 0.00000 0.00000 2.14415 A15 1.92601 0.00000 0.00000 -0.00000 -0.00000 1.92601 A16 1.88853 0.00000 0.00000 0.00000 0.00000 1.88853 A17 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A18 1.96016 -0.00000 0.00000 0.00000 0.00000 1.96016 A19 1.87680 0.00000 0.00000 -0.00000 -0.00000 1.87680 A20 1.90688 0.00000 0.00000 0.00000 0.00000 1.90688 A21 1.97487 0.00000 0.00000 -0.00000 -0.00000 1.97487 A22 2.00860 0.00000 0.00000 -0.00000 -0.00000 2.00859 A23 2.00633 0.00000 0.00000 -0.00000 -0.00000 2.00633 A24 2.11608 -0.00000 0.00000 0.00000 0.00000 2.11608 A25 2.10962 -0.00000 0.00000 0.00000 0.00000 2.10962 A26 2.02926 0.00000 0.00000 -0.00000 -0.00000 2.02926 A27 2.16578 -0.00000 0.00000 -0.00000 -0.00000 2.16578 A28 1.94794 0.00000 0.00000 0.00000 0.00000 1.94794 A29 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A30 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A31 2.09936 0.00000 0.00000 -0.00000 -0.00000 2.09936 A32 2.08174 -0.00000 0.00000 0.00000 0.00000 2.08174 A33 2.10196 -0.00000 0.00000 -0.00000 -0.00000 2.10196 A34 2.10946 -0.00000 0.00000 -0.00000 -0.00000 2.10946 A35 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A36 2.08154 0.00000 0.00000 0.00000 0.00000 2.08154 A37 2.03166 -0.00000 0.00000 0.00000 0.00000 2.03166 A38 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 A39 2.17064 -0.00000 0.00000 -0.00000 -0.00000 2.17064 A40 2.13431 -0.00000 0.00000 -0.00000 -0.00000 2.13431 A41 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 A42 2.11820 -0.00000 0.00000 -0.00000 -0.00000 2.11820 A43 2.09610 0.00000 0.00000 0.00000 0.00000 2.09611 A44 2.19267 0.00000 0.00000 0.00000 0.00000 2.19267 A45 2.02851 -0.00000 0.00000 -0.00000 -0.00000 2.02851 A46 2.13351 0.00000 0.00000 0.00000 0.00000 2.13351 A47 1.92954 -0.00000 0.00000 -0.00000 -0.00000 1.92954 A48 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A49 1.99225 0.00000 0.00000 0.00000 0.00000 1.99225 A50 2.19586 -0.00000 0.00000 -0.00000 -0.00000 2.19586 A51 2.09498 -0.00000 0.00000 0.00000 0.00000 2.09498 A52 1.93209 -0.00000 0.00000 -0.00000 -0.00000 1.93209 A53 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A54 2.24820 0.00000 0.00000 -0.00000 -0.00000 2.24820 A55 1.99670 -0.00000 0.00000 0.00000 0.00000 1.99670 A56 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A57 2.20879 -0.00000 0.00000 -0.00000 -0.00000 2.20879 A58 2.11891 -0.00000 0.00000 -0.00000 -0.00000 2.11891 A59 2.08757 -0.00000 0.00000 0.00000 0.00000 2.08757 A60 2.07671 0.00000 0.00000 0.00000 0.00000 2.07671 A61 2.10775 0.00000 0.00000 -0.00000 -0.00000 2.10775 A62 2.10186 0.00000 0.00000 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3.12197 0.00000 0.00000 -0.00000 -0.00000 3.12197 D5 -0.84940 0.00000 0.00000 0.00001 0.00001 -0.84939 D6 1.68805 -0.00000 0.00000 0.00001 0.00001 1.68806 D7 2.91110 0.00000 0.00000 0.00001 0.00001 2.91111 D8 -0.00816 0.00000 0.00000 -0.00000 -0.00000 -0.00816 D9 3.13412 0.00000 0.00000 0.00000 0.00000 3.13412 D10 0.00732 0.00000 0.00000 0.00000 0.00000 0.00732 D11 -3.13052 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D12 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 D13 3.11970 0.00000 0.00000 -0.00000 -0.00000 3.11970 D14 0.00553 -0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.13673 -0.00000 0.00000 -0.00000 -0.00000 -3.13673 D16 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D17 3.13350 0.00000 0.00000 0.00000 0.00000 3.13351 D18 -3.12184 -0.00000 0.00000 0.00000 0.00000 -3.12184 D19 0.01617 -0.00000 0.00000 0.00000 0.00000 0.01617 D20 -0.84255 -0.00000 0.00000 -0.00001 -0.00001 -0.84256 D21 -2.99356 -0.00000 0.00000 -0.00002 -0.00002 -2.99358 D22 1.21628 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -2.58470 D41 2.44943 -0.00000 0.00000 -0.00000 -0.00000 2.44943 D42 -0.10031 -0.00000 0.00000 -0.00000 -0.00000 -0.10031 D43 0.07800 0.00000 0.00000 0.00000 0.00000 0.07800 D44 2.67106 -0.00000 0.00000 0.00000 0.00000 2.67106 D45 -2.39295 0.00000 0.00000 0.00000 0.00000 -2.39295 D46 0.20010 -0.00000 0.00000 0.00000 0.00000 0.20010 D47 -2.89969 0.00000 0.00000 0.00000 0.00000 -2.89968 D48 0.25883 0.00000 0.00000 0.00000 0.00000 0.25884 D49 -0.27818 0.00000 0.00000 0.00000 0.00000 -0.27818 D50 2.88034 -0.00000 0.00000 0.00000 0.00000 2.88034 D51 2.27672 -0.00000 0.00000 0.00001 0.00001 2.27673 D52 -0.84794 -0.00000 0.00000 0.00001 0.00001 -0.84794 D53 0.06503 0.00000 0.00000 -0.00001 -0.00001 0.06502 D54 3.09161 0.00000 0.00000 -0.00001 -0.00001 3.09160 D55 -2.50838 -0.00000 0.00000 -0.00001 -0.00001 -2.50839 D56 0.51820 -0.00000 0.00000 -0.00001 -0.00001 0.51820 D57 1.22660 -0.00000 0.00000 -0.00001 -0.00001 1.22660 D58 -2.03000 -0.00000 0.00000 -0.00001 -0.00001 -2.03001 D59 -0.22249 0.00000 0.00000 -0.00000 -0.00000 -0.22249 D60 -2.56454 -0.00000 0.00000 -0.00000 -0.00000 -2.56454 D61 2.28300 0.00000 0.00000 -0.00000 -0.00000 2.28300 D62 -0.05905 0.00000 0.00000 -0.00000 -0.00000 -0.05905 D63 3.13257 -0.00000 0.00000 -0.00000 -0.00000 3.13257 D64 -0.20337 -0.00000 0.00000 -0.00000 -0.00000 -0.20337 D65 -0.02615 -0.00000 0.00000 -0.00000 -0.00000 -0.02615 D66 2.92110 -0.00000 0.00000 -0.00000 -0.00000 2.92110 D67 -2.83580 0.00000 0.00000 -0.00000 -0.00000 -2.83580 D68 0.48865 0.00000 0.00000 -0.00000 -0.00000 0.48865 D69 0.49639 0.00000 0.00000 -0.00000 -0.00000 0.49639 D70 -2.46235 0.00000 0.00000 -0.00000 -0.00000 -2.46235 D71 -0.26150 0.00000 0.00000 -0.00000 -0.00000 -0.26150 D72 2.68490 0.00000 0.00000 0.00000 0.00000 2.68490 D73 2.76702 -0.00000 0.00000 0.00000 0.00000 2.76703 D74 -0.25585 0.00000 0.00000 0.00000 0.00000 -0.25585 D75 -0.07126 -0.00000 0.00000 0.00001 0.00001 -0.07126 D76 3.05463 -0.00000 0.00000 0.00000 0.00000 3.05464 D77 1.26040 0.00000 0.00000 0.00001 0.00001 1.26041 D78 -1.89688 -0.00000 0.00000 0.00000 0.00000 -1.89688 D79 -2.68652 0.00000 0.00000 0.00001 0.00001 -2.68651 D80 0.43938 -0.00000 0.00000 0.00000 0.00000 0.43938 D81 0.00837 0.00000 0.00000 0.00000 0.00000 0.00837 D82 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D83 -3.12118 -0.00000 0.00000 0.00000 0.00000 -3.12118 D84 0.01010 0.00000 0.00000 0.00000 0.00000 0.01010 D85 -2.95285 0.00000 0.00000 0.00003 0.00003 -2.95282 D86 0.18927 0.00000 0.00000 0.00003 0.00003 0.18929 D87 0.19948 0.00000 0.00000 0.00003 0.00003 0.19951 D88 -2.94159 0.00000 0.00000 0.00003 0.00003 -2.94156 D89 -3.13219 -0.00000 0.00000 -0.00000 -0.00000 -3.13219 D90 0.02199 -0.00000 0.00000 0.00000 0.00000 0.02199 D91 0.00888 -0.00000 0.00000 0.00000 0.00000 0.00888 D92 -3.12012 0.00000 0.00000 0.00000 0.00000 -3.12012 D93 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D94 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D95 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D96 3.13567 -0.00000 0.00000 -0.00000 -0.00000 3.13567 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14008 D99 3.12443 -0.00000 0.00000 -0.00000 -0.00000 3.12443 D100 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D104 -0.00421 0.00000 0.00000 -0.00000 -0.00000 -0.00421 D105 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00091 0.00000 0.00000 0.00000 0.00000 0.00092 D110 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D111 -3.13895 -0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 0.00000 0.00000 0.00163 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=-8.613058D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695290 5.257320 7.294690 2 9 0 -1.100813 8.022677 3.891010 3 9 0 3.912793 9.708384 3.997484 4 8 0 3.114897 5.640134 4.848029 5 1 0 3.295264 5.419606 3.912549 6 7 0 5.250491 7.453934 0.932550 7 7 0 4.383836 6.031059 2.448323 8 7 0 4.972029 7.081500 3.069417 9 7 0 2.056586 7.510313 8.469262 10 7 0 -0.504598 9.396269 15.391889 11 6 0 4.574694 6.304202 1.169920 12 6 0 5.477662 7.916548 2.150277 13 6 0 4.954538 7.172630 4.519308 14 6 0 3.552130 6.930096 5.046567 15 6 0 2.440554 8.033172 4.940787 16 6 0 1.079872 7.561381 4.598053 17 6 0 0.133642 8.438825 4.214293 18 6 0 0.374074 9.858623 4.381642 19 6 0 1.662508 10.257979 4.341415 20 6 0 2.679080 9.399452 4.452139 21 6 0 3.098851 7.552774 6.298597 22 6 0 2.318448 6.883480 7.359220 23 6 0 1.041580 5.476943 8.864621 24 6 0 1.332570 6.725914 9.338970 25 6 0 0.939175 7.282748 10.647943 26 6 0 0.403077 6.470684 11.655028 27 6 0 0.027918 7.009340 12.875159 28 6 0 0.191220 8.379801 13.107602 29 6 0 0.732418 9.200518 12.112274 30 6 0 1.102066 8.651022 10.894662 31 6 0 -0.193602 8.942241 14.371020 32 1 0 4.213562 5.649992 0.389913 33 1 0 5.989129 8.831492 2.408608 34 1 0 0.850599 6.506702 4.674698 35 1 0 -0.454820 10.488594 4.698951 36 1 0 3.738295 8.328398 6.707346 37 1 0 0.478293 4.686885 9.339039 38 1 0 0.285219 5.404491 11.496220 39 1 0 -0.384983 6.373618 13.649996 40 1 0 0.859496 10.261556 12.294708 41 1 0 1.521766 9.280151 10.118972 42 1 0 5.338643 8.148598 4.802721 43 1 0 5.601550 6.395954 4.935122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201003 0.000000 3 F 5.966645 5.290481 0.000000 4 O 2.854467 4.936052 4.232106 0.000000 5 H 3.745015 5.109006 4.333840 0.977900 0.000000 6 N 7.611925 7.029582 4.033088 4.814728 4.103876 7 N 5.595911 6.010762 4.018021 2.742556 1.924271 8 N 5.649565 6.200020 2.980572 2.947869 2.506851 9 N 2.566346 5.584987 5.317313 4.210810 5.164205 10 N 9.356016 11.597950 12.224697 11.763600 12.729024 11 C 6.848338 6.524482 4.474559 4.012540 3.153008 12 C 6.916850 6.805714 3.011920 4.247656 3.755420 13 C 4.689761 6.146919 2.790624 2.416791 2.488863 14 C 3.361561 4.917208 2.991578 1.376442 1.906189 15 C 3.715055 3.693700 2.421496 2.487966 2.935734 16 C 3.599901 2.338396 3.604961 2.809805 3.156751 17 C 4.695697 1.342226 3.992589 4.137895 4.382076 18 C 5.603878 2.405558 3.562679 5.052255 5.334629 19 C 5.807710 3.582650 2.341822 4.867298 5.124419 20 C 5.119101 4.061769 1.350629 3.805146 4.063252 21 C 2.869023 4.863585 3.256421 2.400541 3.206589 22 C 1.742666 5.001759 4.671540 2.913129 3.869966 23 C 1.714717 5.983930 7.059602 4.523084 5.441084 24 C 2.543111 6.105998 6.639589 4.952187 5.916473 25 C 3.989784 7.096844 7.678198 6.408662 7.374822 26 C 4.706869 8.059177 9.024344 7.374213 8.331596 27 C 6.082050 9.111302 10.059334 8.708558 9.671152 28 C 6.767722 9.313563 9.930231 9.180099 10.146273 29 C 6.299607 8.505129 8.730551 8.433374 9.386105 30 C 4.982863 7.368761 7.522584 7.048312 8.000130 31 C 8.198842 10.559320 11.183010 10.608367 11.574142 32 H 7.360151 6.791899 5.438342 4.591509 3.647644 33 H 7.421965 7.288277 2.757651 4.939306 4.599969 34 H 3.023047 2.592366 4.481787 2.430644 2.781912 35 H 6.223107 2.674102 4.491863 6.022680 6.354227 36 H 3.735019 5.607333 3.046008 3.327529 4.058108 37 H 2.446598 6.580434 8.095891 5.294293 6.157841 38 H 4.434277 8.161814 9.376238 7.229181 8.159208 39 H 6.779644 9.923186 11.079825 9.500620 10.453336 40 H 7.123279 8.915017 8.858473 9.049719 9.981886 41 H 4.918318 6.873621 6.585819 6.600805 7.521223 42 H 5.276687 6.504896 2.261501 3.352535 3.523522 43 H 4.703501 6.975534 3.834482 2.600441 2.705156 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185734 6.622385 6.151586 0.000000 10 N 15.683310 14.239287 13.681919 7.618350 0.000000 11 C 1.354596 1.321116 2.090492 7.815111 15.415073 12 C 1.322301 2.200080 1.340816 7.197107 14.605385 13 C 3.609925 2.432666 1.452857 4.910630 12.367690 14 C 4.481515 2.872433 2.438885 3.779966 11.382651 15 C 4.929222 3.741280 3.288780 3.587610 10.943376 16 C 5.553514 4.228404 4.209026 3.992848 11.062741 17 C 6.158084 5.194240 5.153937 4.760736 11.236668 18 C 6.438805 5.870788 5.529515 5.005401 11.054925 19 C 5.688291 5.371803 4.760350 4.974342 11.293886 20 C 4.773333 4.274054 3.541531 4.482591 11.393592 21 C 5.782196 4.334906 3.762778 2.408299 9.953455 22 C 7.086916 5.395308 5.048080 1.301417 8.877357 23 C 9.194628 7.255797 7.183831 2.306760 7.768977 24 C 9.303119 7.567962 7.258057 1.376907 6.866135 25 C 10.630410 8.981435 8.587111 2.459074 5.390405 26 C 11.808291 10.040076 9.744800 3.736847 4.831879 27 C 13.042195 11.342396 10.981895 4.876310 3.509264 28 C 13.216859 11.692512 11.194056 5.074426 2.595252 29 C 12.183997 10.806029 10.209691 4.228682 3.510613 30 C 10.857538 9.432648 8.869863 2.845152 4.833406 31 C 14.575517 13.098802 12.564726 6.476459 1.159755 32 H 2.150321 2.100299 3.131170 8.566750 16.166474 33 H 2.149884 3.228152 2.129233 7.344517 14.527665 34 H 5.853202 4.203182 4.460213 4.106136 11.182322 35 H 7.479674 6.953239 6.611684 5.421491 10.748701 36 H 6.033216 4.881983 4.038735 2.569388 9.724391 37 H 10.054825 8.033806 8.076881 3.349518 7.731841 38 H 11.850961 9.952672 9.787214 4.090808 5.633324 39 H 13.952028 12.179345 11.880544 5.838951 3.490690 40 H 12.500489 11.281372 10.589225 4.861728 3.493136 41 H 10.081112 8.808342 8.150743 2.477882 5.650070 42 H 3.933009 3.307388 2.068199 4.962139 12.158562 43 H 4.154895 2.792874 2.084976 5.128227 12.475212 11 12 13 14 15 11 C 0.000000 12 C 2.091916 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057804 3.615142 1.517752 0.000000 15 C 4.665118 4.126084 2.690408 1.569576 0.000000 16 C 5.054342 5.045622 3.894915 2.590704 1.480374 17 C 5.792043 5.752520 4.993729 3.828186 2.452385 18 C 6.371364 5.898919 5.311700 4.372464 2.813406 19 C 5.845645 4.983852 4.515362 3.891365 2.431947 20 C 4.893555 3.915307 3.184487 2.685755 1.470507 21 C 5.480910 4.795793 2.598837 1.469956 1.583599 22 C 6.613141 6.179073 3.885573 2.621547 2.680582 23 C 8.507389 8.409097 6.088377 4.795003 4.887526 24 C 8.799010 8.383120 6.045440 4.836616 4.720229 25 C 10.198405 9.654527 7.327717 6.190906 5.948858 26 C 11.285725 10.871164 8.492763 7.334804 7.188443 27 C 12.577083 12.064237 9.701468 8.585639 8.356034 28 C 12.885310 12.174730 9.894709 8.853115 8.478002 29 C 11.953528 11.108883 8.921421 7.939131 7.463957 30 C 10.589491 9.805588 7.594230 6.569979 6.133671 31 C 14.281629 13.511544 11.255714 10.248154 9.833335 32 H 1.080193 3.135938 4.463112 4.874483 5.434478 33 H 3.149947 1.079563 2.877022 4.063631 4.431888 34 H 5.117944 5.456196 4.160519 2.759677 2.220106 35 H 7.433654 6.950216 6.347365 5.370233 3.804047 36 H 5.954831 4.895089 2.757274 2.179012 2.211792 37 H 9.280664 9.332883 7.031750 5.736357 5.864531 38 H 11.217912 10.982647 8.579403 7.389060 7.384385 39 H 13.429650 12.999799 10.607467 9.477843 9.305273 40 H 12.378378 11.390171 9.314917 8.419291 7.845100 41 H 9.912728 9.000479 6.897957 5.947641 5.404880 42 H 4.145197 2.666202 1.086451 2.176198 2.903672 43 H 3.903793 3.175361 1.093047 2.120813 3.559833 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770734 2.379687 1.349505 0.000000 20 C 2.440750 2.731049 2.351353 1.335196 0.000000 21 C 2.639734 3.731203 4.051674 3.634801 2.644964 22 C 3.101235 4.133164 4.636598 4.574347 3.861514 23 C 4.748679 5.587723 6.304109 6.610843 6.126784 24 C 4.820596 5.534781 5.942026 6.128612 5.730795 25 C 6.057937 6.586141 6.798603 7.010528 6.774636 26 C 7.172765 7.701345 8.023784 8.331788 8.101819 27 C 8.361928 8.778679 8.965382 9.276331 9.148145 28 C 8.594879 8.893692 8.852273 9.085057 9.063453 29 C 7.698767 7.957187 7.766865 7.897438 7.906120 30 C 6.390234 6.753533 6.663911 6.770631 6.674820 31 C 9.951854 10.174459 10.047372 10.284419 10.336612 32 H 5.584072 6.248937 6.956158 6.584511 5.737139 33 H 5.523373 6.140148 6.039595 4.948764 3.931288 34 H 1.082030 2.111658 3.398284 3.852577 3.429413 35 H 3.306665 2.186946 1.088400 2.159651 3.326932 36 H 3.479173 4.384180 4.366746 3.691856 2.712020 37 H 5.576879 6.360728 7.164742 7.577315 7.136774 38 H 7.271063 7.890287 8.394308 8.754684 8.444487 39 H 9.246310 9.672980 9.930953 10.292237 10.156019 40 H 8.159534 8.315186 7.938174 7.993729 8.096913 41 H 5.799136 6.123721 5.879522 5.861409 5.785033 42 H 4.303933 5.246191 5.267679 4.263363 2.959868 43 H 4.681603 5.881406 6.294674 5.548313 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540011 1.475885 0.000000 26 C 6.093395 4.721548 3.030112 2.508630 1.400381 27 C 7.278538 5.973940 4.411368 3.779826 2.421907 28 C 7.449889 6.309357 5.210815 4.270903 2.795154 29 C 6.489522 5.520478 4.950540 3.764978 2.421746 30 C 5.130020 4.135595 3.768223 2.485830 1.399849 31 C 8.828073 7.727499 6.622265 5.706386 4.230650 32 H 6.306798 7.326949 9.050530 9.462734 10.891037 33 H 5.012070 6.463529 8.798372 8.610860 9.787098 34 H 2.964110 3.082726 4.318834 4.694228 6.024097 35 H 4.879189 5.269241 6.686454 6.235567 6.900085 36 H 1.085153 2.128073 4.478494 3.909081 4.945378 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288635 4.841095 2.739096 2.738035 2.162194 39 H 8.220132 6.866030 5.073354 4.653928 3.404737 40 H 6.950220 6.156215 5.889921 4.632596 3.404626 41 H 4.479541 3.740985 4.033407 2.677372 2.146821 42 H 2.758500 4.154250 6.488569 6.216929 7.366929 43 H 3.075842 4.110072 6.089242 6.142226 7.427010 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920408 13.238157 13.615091 12.733355 11.359460 33 H 11.057743 12.182158 12.177366 11.042206 9.794339 34 H 6.994753 8.256937 8.663553 7.911267 6.584018 35 H 8.078774 8.898799 8.693089 7.617482 6.647361 36 H 6.249347 7.317700 7.317627 6.245729 4.958569 37 H 2.924278 4.254501 5.284138 5.303611 4.303886 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609838 9.729644 9.773458 8.703643 7.437255 43 H 8.496284 9.720381 9.999838 9.115127 7.800436 31 32 33 34 35 31 C 0.000000 32 H 15.024425 0.000000 33 H 13.466170 4.165298 0.000000 34 H 10.051908 5.513878 6.078182 0.000000 35 H 9.798386 7.985841 7.036771 4.190486 0.000000 36 H 8.635306 6.878204 4.878371 3.973540 5.126628 37 H 6.624223 9.745084 9.776398 5.020600 7.487386 38 H 4.583604 11.783132 11.263375 6.933086 8.520483 39 H 2.674758 14.053471 13.154438 9.060924 9.851859 40 H 2.675944 13.200016 11.229123 8.494914 7.711971 41 H 4.597454 10.727460 8.922351 6.146755 5.894392 42 H 11.080972 5.194393 2.573179 4.780664 6.249045 43 H 11.362374 4.810602 3.530628 4.759372 7.313351 36 37 38 39 40 36 H 0.000000 37 H 5.551039 0.000000 38 H 6.588344 2.281592 0.000000 39 H 8.308007 4.708998 2.455021 0.000000 40 H 6.575956 6.321254 4.955649 4.301348 0.000000 41 H 4.178280 4.774434 4.294951 4.954973 2.477011 42 H 2.494201 7.495642 8.824407 10.685725 8.980936 43 H 3.216650 6.968728 8.502610 10.572989 9.570447 41 42 43 41 H 0.000000 42 H 6.641648 0.000000 43 H 7.199689 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248754 0.0642520 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8921258690 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8580087613 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000032 0.000025 -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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1710 580. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1774 1280. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001400 -0.000000403 0.000000162 2 9 -0.000000027 -0.000002247 -0.000000063 3 9 -0.000001165 0.000001038 -0.000000089 4 8 0.000001382 0.000000490 0.000000062 5 1 0.000001497 0.000000653 0.000000153 6 7 0.000000394 0.000001901 0.000000071 7 7 0.000001064 0.000001304 0.000000209 8 7 0.000000461 0.000001716 -0.000000069 9 7 0.000000002 0.000000105 0.000000233 10 7 -0.000001470 -0.000001400 -0.000000201 11 6 0.000001044 0.000001338 0.000000265 12 6 -0.000000062 0.000001878 0.000000108 13 6 0.000000365 0.000001717 0.000000088 14 6 0.000000451 0.000000737 0.000000051 15 6 0.000000108 0.000000105 0.000000133 16 6 0.000000020 -0.000000866 -0.000000057 17 6 -0.000000847 -0.000001454 -0.000000250 18 6 -0.000001067 -0.000000965 -0.000000136 19 6 -0.000001706 -0.000000879 -0.000000048 20 6 -0.000001525 0.000000603 -0.000000197 21 6 0.000000103 0.000000695 -0.000000049 22 6 0.000000470 0.000000023 -0.000000006 23 6 0.000001400 -0.000000594 0.000000041 24 6 0.000000407 -0.000000599 -0.000000023 25 6 0.000000083 -0.000000640 -0.000000057 26 6 0.000000578 -0.000000957 -0.000000067 27 6 0.000000123 -0.000001159 -0.000000036 28 6 -0.000000707 -0.000001102 -0.000000183 29 6 -0.000001164 -0.000000673 -0.000000063 30 6 -0.000000793 -0.000000621 -0.000000110 31 6 -0.000001152 -0.000001201 0.000000010 32 1 0.000001461 0.000001077 0.000000138 33 1 -0.000000665 0.000002294 0.000000072 34 1 0.000000771 -0.000001114 -0.000000002 35 1 -0.000001861 -0.000001854 -0.000000176 36 1 -0.000000486 0.000001077 0.000000053 37 1 0.000001864 -0.000000935 0.000000020 38 1 0.000001233 -0.000001010 0.000000015 39 1 0.000000517 -0.000001369 -0.000000053 40 1 -0.000001887 -0.000000632 -0.000000121 41 1 -0.000001160 -0.000000286 -0.000000078 42 1 -0.000000307 0.000002018 0.000000076 43 1 0.000000850 0.000002189 0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002294 RMS 0.000000916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000348 RMS 0.000000088 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 33 44 74 DE= -1.68D-11 DEPred=-8.61D-12 R= 1.95D+00 Trust test= 1.95D+00 RLast= 7.50D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00073 0.00203 0.00293 0.00499 0.00902 Eigenvalues --- 0.01102 0.01323 0.01500 0.01584 0.01762 Eigenvalues --- 0.01849 0.01903 0.01958 0.02022 0.02079 Eigenvalues --- 0.02100 0.02118 0.02150 0.02162 0.02179 Eigenvalues --- 0.02201 0.02213 0.02224 0.02270 0.02388 Eigenvalues --- 0.02414 0.02523 0.02558 0.02581 0.02636 Eigenvalues --- 0.02793 0.03553 0.04528 0.05113 0.05413 Eigenvalues --- 0.05750 0.05895 0.06513 0.06874 0.07037 Eigenvalues --- 0.07427 0.08191 0.09214 0.10010 0.12037 Eigenvalues --- 0.12925 0.13833 0.15551 0.15807 0.15853 Eigenvalues --- 0.15939 0.15983 0.16002 0.16008 0.16132 Eigenvalues --- 0.16403 0.17516 0.18667 0.19306 0.20356 Eigenvalues --- 0.21976 0.22338 0.22881 0.23193 0.23696 Eigenvalues --- 0.23879 0.24204 0.24413 0.24770 0.24913 Eigenvalues --- 0.25055 0.25293 0.25896 0.26309 0.27628 Eigenvalues --- 0.29556 0.30134 0.30553 0.31022 0.32218 Eigenvalues --- 0.33151 0.34274 0.34540 0.34860 0.34952 Eigenvalues --- 0.35061 0.35285 0.35323 0.35360 0.35424 Eigenvalues --- 0.35436 0.35442 0.35566 0.35763 0.35802 Eigenvalues --- 0.36072 0.36286 0.36779 0.40069 0.42119 Eigenvalues --- 0.42518 0.43129 0.44230 0.45823 0.46613 Eigenvalues --- 0.46717 0.47991 0.48431 0.49180 0.49576 Eigenvalues --- 0.50570 0.50878 0.51437 0.52323 0.53855 Eigenvalues --- 0.54191 0.56309 0.56745 0.57801 0.60282 Eigenvalues --- 0.64160 0.68812 1.28271 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.67083373D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16981 0.83019 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001987 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 -0.00000 0.00000 3.29316 R2 3.24035 -0.00000 -0.00000 0.00000 -0.00000 3.24034 R3 2.53644 -0.00000 -0.00000 0.00000 0.00000 2.53644 R4 2.55232 0.00000 -0.00000 0.00000 -0.00000 2.55232 R5 1.84796 -0.00000 -0.00000 0.00000 -0.00000 1.84796 R6 2.60110 0.00000 0.00000 -0.00000 0.00000 2.60110 R7 2.55982 0.00000 0.00000 -0.00000 0.00000 2.55982 R8 2.49879 -0.00000 -0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 -0.00000 -0.00000 0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 -0.00000 0.00000 -0.00000 2.49655 R11 2.53378 -0.00000 -0.00000 0.00000 -0.00000 2.53378 R12 2.74550 0.00000 0.00000 -0.00000 0.00000 2.74550 R13 2.45932 0.00000 0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 -0.00000 0.00000 -0.00000 0.00000 2.19162 R16 2.04127 0.00000 0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 0.00000 0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 0.00000 0.00000 -0.00000 0.00000 2.05309 R20 2.06556 -0.00000 0.00000 -0.00000 0.00000 2.06556 R21 2.96607 0.00000 -0.00000 0.00000 -0.00000 2.96607 R22 2.77781 0.00000 0.00000 -0.00000 0.00000 2.77781 R23 2.79750 0.00000 0.00000 -0.00000 0.00000 2.79750 R24 2.77886 0.00000 0.00000 -0.00000 0.00000 2.77886 R25 2.99257 0.00000 -0.00000 0.00000 -0.00000 2.99257 R26 2.54414 0.00000 -0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 0.00000 0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 0.00000 0.00000 -0.00000 0.00000 2.73954 R29 2.55019 -0.00000 -0.00000 0.00000 -0.00000 2.55019 R30 2.05678 0.00000 0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 -0.00000 -0.00000 0.00000 -0.00000 2.52315 R32 2.79137 0.00000 0.00000 -0.00000 -0.00000 2.79137 R33 2.05064 0.00000 -0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 -0.00000 -0.00000 0.00000 0.00000 2.58389 R35 2.04104 -0.00000 -0.00000 0.00000 -0.00000 2.04104 R36 2.78902 -0.00000 0.00000 0.00000 0.00000 2.78902 R37 2.64634 -0.00000 0.00000 0.00000 0.00000 2.64634 R38 2.64533 -0.00000 -0.00000 0.00000 -0.00000 2.64533 R39 2.61822 0.00000 -0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 -0.00000 -0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 0.00000 -0.00000 0.00000 -0.00000 2.64485 R42 2.04842 -0.00000 -0.00000 0.00000 -0.00000 2.04842 R43 2.64369 0.00000 -0.00000 0.00000 -0.00000 2.64369 R44 2.71270 0.00000 -0.00000 0.00000 -0.00000 2.71270 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04862 0.00000 -0.00000 0.00000 -0.00000 2.04862 R47 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.55370 -0.00000 0.00000 -0.00000 -0.00000 1.55370 A2 1.86579 -0.00000 -0.00000 0.00000 -0.00000 1.86579 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0.00000 3.09160 D55 -2.50839 0.00000 0.00001 -0.00000 0.00000 -2.50838 D56 0.51820 0.00000 0.00000 -0.00000 0.00000 0.51820 D57 1.22660 0.00000 0.00001 -0.00001 0.00000 1.22660 D58 -2.03001 0.00000 0.00001 -0.00001 0.00000 -2.03001 D59 -0.22249 -0.00000 0.00000 -0.00000 -0.00000 -0.22249 D60 -2.56454 -0.00000 0.00000 -0.00000 -0.00000 -2.56454 D61 2.28300 -0.00000 0.00000 -0.00000 -0.00000 2.28300 D62 -0.05905 -0.00000 0.00000 -0.00000 -0.00000 -0.05905 D63 3.13257 0.00000 0.00000 -0.00000 0.00000 3.13257 D64 -0.20337 0.00000 0.00000 -0.00000 0.00000 -0.20337 D65 -0.02615 0.00000 0.00000 0.00000 0.00000 -0.02615 D66 2.92110 0.00000 0.00000 -0.00000 0.00000 2.92110 D67 -2.83580 -0.00000 0.00000 -0.00000 0.00000 -2.83580 D68 0.48865 -0.00000 0.00000 -0.00000 0.00000 0.48865 D69 0.49639 0.00000 0.00000 -0.00000 0.00000 0.49639 D70 -2.46235 0.00000 0.00000 -0.00000 0.00000 -2.46235 D71 -0.26150 -0.00000 0.00000 -0.00000 0.00000 -0.26150 D72 2.68490 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 -0.00186 D109 0.00092 -0.00000 -0.00000 -0.00000 -0.00000 0.00091 D110 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D111 -3.13895 -0.00000 -0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 -0.00000 0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.539753D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695277 5.257325 7.294686 2 9 0 -1.100817 8.022652 3.890994 3 9 0 3.912779 9.708386 3.997478 4 8 0 3.114904 5.640134 4.848033 5 1 0 3.295271 5.419607 3.912552 6 7 0 5.250504 7.453937 0.932555 7 7 0 4.383842 6.031066 2.448328 8 7 0 4.972033 7.081507 3.069422 9 7 0 2.056583 7.510315 8.469262 10 7 0 -0.504574 9.396267 15.391900 11 6 0 4.574707 6.304206 1.169925 12 6 0 5.477670 7.916554 2.150283 13 6 0 4.954537 7.172640 4.519313 14 6 0 3.552129 6.930099 5.046568 15 6 0 2.440547 8.033169 4.940782 16 6 0 1.079869 7.561370 4.598045 17 6 0 0.133635 8.438807 4.214280 18 6 0 0.374059 9.858607 4.381627 19 6 0 1.662490 10.257970 4.341404 20 6 0 2.679067 9.399449 4.452131 21 6 0 3.098843 7.552779 6.298596 22 6 0 2.318441 6.883483 7.359219 23 6 0 1.041570 5.476947 8.864618 24 6 0 1.332564 6.725917 9.338969 25 6 0 0.939174 7.282750 10.647945 26 6 0 0.403050 6.470691 11.655020 27 6 0 0.027898 7.009346 12.875153 28 6 0 0.191232 8.379801 13.107609 29 6 0 0.732456 9.200512 12.112291 30 6 0 1.102097 8.651017 10.894676 31 6 0 -0.193584 8.942240 14.371029 32 1 0 4.213578 5.649995 0.389918 33 1 0 5.989136 8.831498 2.408615 34 1 0 0.850602 6.506689 4.674691 35 1 0 -0.454840 10.488574 4.698933 36 1 0 3.738282 8.328407 6.707344 37 1 0 0.478282 4.686890 9.339035 38 1 0 0.285166 5.404501 11.496202 39 1 0 -0.385023 6.373627 13.649983 40 1 0 0.859559 10.261546 12.294734 41 1 0 1.521817 9.280143 10.118994 42 1 0 5.338636 8.148611 4.802725 43 1 0 5.601552 6.395968 4.935131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200990 0.000000 3 F 5.966644 5.290480 0.000000 4 O 2.854470 4.936052 4.232106 0.000000 5 H 3.745016 5.109001 4.333838 0.977900 0.000000 6 N 7.611929 7.029586 4.033088 4.814731 4.103879 7 N 5.595913 6.010756 4.018016 2.742556 1.924272 8 N 5.649569 6.200020 2.980570 2.947870 2.506853 9 N 2.566346 5.584998 5.317315 4.210810 5.164205 10 N 9.356017 11.597981 12.224700 11.763600 12.729025 11 C 6.848341 6.524480 4.474555 4.012541 3.153010 12 C 6.916854 6.805720 3.011922 4.247658 3.755423 13 C 4.689765 6.146919 2.790624 2.416791 2.488865 14 C 3.361563 4.917207 2.991578 1.376442 1.906189 15 C 3.715050 3.693700 2.421496 2.487966 2.935731 16 C 3.599892 2.338396 3.604960 2.809805 3.156747 17 C 4.695685 1.342226 3.992589 4.137895 4.382072 18 C 5.603867 2.405558 3.562679 5.052255 5.334626 19 C 5.807702 3.582650 2.341822 4.867297 5.124416 20 C 5.119096 4.061769 1.350629 3.805146 4.063249 21 C 2.869024 4.863586 3.256422 2.400542 3.206588 22 C 1.742666 5.001761 4.671541 2.913130 3.869966 23 C 1.714717 5.983925 7.059601 4.523086 5.441086 24 C 2.543111 6.106005 6.639591 4.952188 5.916474 25 C 3.989784 7.096858 7.678200 6.408663 7.374822 26 C 4.706869 8.059174 9.024346 7.374215 8.331598 27 C 6.082051 9.111306 10.059336 8.708560 9.671154 28 C 6.767723 9.313588 9.930234 9.180100 10.146274 29 C 6.299608 8.505172 8.730554 8.433374 9.386105 30 C 4.982864 7.368801 7.522587 7.048312 8.000130 31 C 8.198842 10.559348 11.183012 10.608367 11.574143 32 H 7.360153 6.791894 5.438337 4.591510 3.647646 33 H 7.421969 7.288286 2.757658 4.939309 4.599972 34 H 3.023039 2.592365 4.481786 2.430644 2.781908 35 H 6.223094 2.674102 4.491863 6.022680 6.354223 36 H 3.735021 5.607333 3.046009 3.327529 4.058108 37 H 2.446597 6.580426 8.095890 5.294295 6.157842 38 H 4.434277 8.161792 9.376240 7.229184 8.159210 39 H 6.779644 9.923179 11.079827 9.500622 10.453338 40 H 7.123280 8.915075 8.858477 9.049718 9.981885 41 H 4.918319 6.873679 6.585822 6.600804 7.521223 42 H 5.276691 6.504896 2.261502 3.352535 3.523523 43 H 4.703509 6.975534 3.834483 2.600441 2.705158 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185736 6.622384 6.151585 0.000000 10 N 15.683310 14.239285 13.681915 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815111 15.415074 12 C 1.322300 2.200081 1.340816 7.197108 14.605383 13 C 3.609925 2.432666 1.452858 4.910627 12.367682 14 C 4.481516 2.872431 2.438885 3.779966 11.382649 15 C 4.929225 3.741276 3.288780 3.587614 10.943383 16 C 5.553517 4.228399 4.209026 3.992856 11.062758 17 C 6.158087 5.194235 5.153937 4.760746 11.236691 18 C 6.438809 5.870783 5.529515 5.005410 11.054947 19 C 5.688294 5.371798 4.760350 4.974348 11.293900 20 C 4.773334 4.274049 3.541530 4.482595 11.393600 21 C 5.782198 4.334905 3.762779 2.408298 9.953454 22 C 7.086919 5.395308 5.048081 1.301417 8.877357 23 C 9.194631 7.255799 7.183833 2.306760 7.768979 24 C 9.303121 7.567962 7.258058 1.376907 6.866135 25 C 10.630412 8.981435 8.587110 2.459074 5.390406 26 C 11.808295 10.040077 9.744803 3.736849 4.831879 27 C 13.042198 11.342397 10.981896 4.876311 3.509264 28 C 13.216860 11.692511 11.194053 5.074426 2.595252 29 C 12.183996 10.806026 10.209685 4.228680 3.510613 30 C 10.857538 9.432645 8.869857 2.845150 4.833406 31 C 14.575518 13.098800 12.564722 6.476458 1.159756 32 H 2.150321 2.100299 3.131170 8.566751 16.166477 33 H 2.149884 3.228152 2.129233 7.344518 14.527661 34 H 5.853204 4.203177 4.460213 4.106145 11.182340 35 H 7.479678 6.953233 6.611684 5.421499 10.748728 36 H 6.033217 4.881982 4.038735 2.569385 9.724385 37 H 10.054828 8.033807 8.076883 3.349518 7.731843 38 H 11.850967 9.952676 9.787221 4.090811 5.633324 39 H 13.952032 12.179347 11.880547 5.838952 3.490690 40 H 12.500487 11.281367 10.589215 4.861725 3.493136 41 H 10.081110 8.808337 8.150733 2.477878 5.650070 42 H 3.933008 3.307388 2.068199 4.962136 12.158551 43 H 4.154894 2.792876 2.084976 5.128222 12.475199 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057804 3.615144 1.517752 0.000000 15 C 4.665117 4.126088 2.690408 1.569576 0.000000 16 C 5.054340 5.045626 3.894915 2.590703 1.480374 17 C 5.792041 5.752525 4.993728 3.828186 2.452385 18 C 6.371361 5.898925 5.311700 4.372464 2.813406 19 C 5.845642 4.983857 4.515361 3.891364 2.431947 20 C 4.893552 3.915311 3.184487 2.685755 1.470507 21 C 5.480910 4.795795 2.598837 1.469956 1.583599 22 C 6.613142 6.179075 3.885573 2.621547 2.680582 23 C 8.507392 8.409100 6.088379 4.795004 4.887524 24 C 8.799012 8.383121 6.045439 4.836617 4.720231 25 C 10.198407 9.654528 7.327714 6.190906 5.948861 26 C 11.285727 10.871168 8.492766 7.334806 7.188443 27 C 12.577085 12.064240 9.701469 8.585641 8.356036 28 C 12.885311 12.174729 9.894703 8.853115 8.478008 29 C 11.953528 11.108879 8.921409 7.939128 7.463966 30 C 10.589491 9.805584 7.594218 6.569976 6.133680 31 C 14.281630 13.511543 11.255707 10.248153 9.833342 32 H 1.080193 3.135937 4.463112 4.874482 5.434476 33 H 3.149947 1.079563 2.877022 4.063634 4.431895 34 H 5.117943 5.456199 4.160519 2.759677 2.220106 35 H 7.433651 6.950221 6.347365 5.370232 3.804046 36 H 5.954831 4.895090 2.757273 2.179012 2.211792 37 H 9.280666 9.332886 7.031752 5.736357 5.864529 38 H 11.217915 10.982655 8.579413 7.389065 7.384382 39 H 13.429653 12.999803 10.607471 9.477846 9.305272 40 H 12.378378 11.390163 9.314900 8.419286 7.845113 41 H 9.912727 9.000472 6.897939 5.947636 5.404894 42 H 4.145197 2.666202 1.086451 2.176198 2.903671 43 H 3.903793 3.175359 1.093047 2.120813 3.559833 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770733 2.379687 1.349505 0.000000 20 C 2.440749 2.731049 2.351353 1.335196 0.000000 21 C 2.639735 3.731203 4.051674 3.634800 2.644964 22 C 3.101237 4.133165 4.636598 4.574346 3.861514 23 C 4.748677 5.587719 6.304103 6.610838 6.126782 24 C 4.820601 5.534787 5.942030 6.128614 5.730796 25 C 6.057946 6.586153 6.798613 7.010534 6.774640 26 C 7.172765 7.701343 8.023781 8.331786 8.101820 27 C 8.361931 8.778683 8.965384 9.276332 9.148147 28 C 8.594893 8.893711 8.852291 9.085069 9.063460 29 C 7.698790 7.957220 7.766897 7.897459 7.906131 30 C 6.390257 6.753565 6.663942 6.770651 6.674831 31 C 9.951869 10.174481 10.047392 10.284432 10.336619 32 H 5.584068 6.248932 6.956153 6.584506 5.737134 33 H 5.523381 6.140157 6.039605 4.948774 3.931296 34 H 1.082030 2.111658 3.398284 3.852577 3.429413 35 H 3.306665 2.186946 1.088400 2.159651 3.326932 36 H 3.479173 4.384180 4.366746 3.691856 2.712020 37 H 5.576875 6.360722 7.164734 7.577308 7.136771 38 H 7.271053 7.890271 8.394292 8.754674 8.444484 39 H 9.246308 9.672976 9.930947 10.292234 10.156019 40 H 8.159565 8.315232 7.938219 7.993759 8.096928 41 H 5.799170 6.123768 5.879570 5.861440 5.785049 42 H 4.303933 5.246191 5.267679 4.263363 2.959868 43 H 4.681603 5.881406 6.294674 5.548313 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540012 1.475885 0.000000 26 C 6.093397 4.721549 3.030111 2.508630 1.400382 27 C 7.278539 5.973941 4.411368 3.779826 2.421907 28 C 7.449888 6.309356 5.210816 4.270904 2.795154 29 C 6.489519 5.520477 4.950542 3.764978 2.421746 30 C 5.130017 4.135593 3.768225 2.485830 1.399849 31 C 8.828072 7.727499 6.622267 5.706386 4.230651 32 H 6.306798 7.326949 9.050532 9.462736 10.891039 33 H 5.012073 6.463532 8.798375 8.610862 9.787099 34 H 2.964112 3.082728 4.318834 4.694235 6.024108 35 H 4.879188 5.269240 6.686447 6.235570 6.900096 36 H 1.085153 2.128073 4.478494 3.909079 4.945375 37 H 4.932031 3.482942 1.080072 2.210753 2.943493 38 H 6.288639 4.841098 2.739093 2.738035 2.162194 39 H 8.220134 6.866031 5.073353 4.653929 3.404737 40 H 6.950215 6.156213 5.889924 4.632596 3.404626 41 H 4.479535 3.740982 4.033409 2.677372 2.146821 42 H 2.758500 4.154249 6.488570 6.216927 7.366924 43 H 3.075842 4.110072 6.089246 6.142224 7.427005 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787701 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920410 13.238159 13.615094 12.733358 11.359463 33 H 11.057747 12.182161 12.177365 11.042200 9.794333 34 H 6.994755 8.256942 8.663569 7.911291 6.584042 35 H 8.078769 8.898800 8.693110 7.617522 6.647398 36 H 6.249350 7.317700 7.317622 6.245718 4.958558 37 H 2.924276 4.254501 5.284140 5.303615 4.303890 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609841 9.729644 9.773449 8.703628 7.437240 43 H 8.496288 9.720382 9.999828 9.115108 7.800418 31 32 33 34 35 31 C 0.000000 32 H 15.024427 0.000000 33 H 13.466167 4.165298 0.000000 34 H 10.051925 5.513874 6.078188 0.000000 35 H 9.798410 7.985837 7.036781 4.190486 0.000000 36 H 8.635301 6.878203 4.878373 3.973541 5.126627 37 H 6.624226 9.745087 9.776401 5.020598 7.487376 38 H 4.583604 11.783134 11.263385 6.933077 8.520462 39 H 2.674758 14.053473 13.154444 9.060924 9.851850 40 H 2.675944 13.200019 11.229112 8.494945 7.712028 41 H 4.597454 10.727463 8.922341 6.146788 5.894449 42 H 11.080963 5.194392 2.573179 4.780664 6.249045 43 H 11.362362 4.810604 3.530624 4.759371 7.313350 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588353 2.281585 0.000000 39 H 8.308010 4.708996 2.455021 0.000000 40 H 6.575941 6.321259 4.955649 4.301348 0.000000 41 H 4.178262 4.774439 4.294951 4.954973 2.477011 42 H 2.494200 7.495643 8.824417 10.685729 8.980914 43 H 3.216650 6.968732 8.502625 10.572995 9.570421 41 42 43 41 H 0.000000 42 H 6.641625 0.000000 43 H 7.199662 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248750 0.0642519 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8918859912 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8577688903 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000012 -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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1779 1253. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 3.46D-15 for 2254 2163. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001573 -0.000000245 0.000000091 2 9 -0.000000278 -0.000002285 -0.000000142 3 9 -0.000001452 0.000001047 0.000000034 4 8 0.000001358 0.000000532 0.000000040 5 1 0.000001521 0.000000606 0.000000175 6 7 0.000000255 0.000001785 0.000000089 7 7 0.000001217 0.000001324 0.000000093 8 7 0.000000458 0.000001690 0.000000135 9 7 -0.000000013 -0.000000020 -0.000000090 10 7 -0.000001505 -0.000001377 -0.000000142 11 6 0.000000978 0.000001284 0.000000130 12 6 -0.000000064 0.000001986 0.000000155 13 6 0.000000415 0.000001745 0.000000142 14 6 0.000000410 0.000000873 0.000000069 15 6 -0.000000210 0.000000169 -0.000000117 16 6 0.000000153 -0.000000759 -0.000000002 17 6 -0.000000380 -0.000001549 -0.000000040 18 6 -0.000001524 -0.000001316 -0.000000154 19 6 -0.000001425 -0.000000354 -0.000000091 20 6 -0.000001073 0.000000087 -0.000000154 21 6 0.000000004 0.000000617 0.000000061 22 6 0.000000545 0.000000125 0.000000012 23 6 0.000001359 -0.000000696 0.000000079 24 6 0.000000445 -0.000000446 0.000000078 25 6 0.000000106 -0.000000631 -0.000000014 26 6 0.000000663 -0.000000975 0.000000003 27 6 0.000000267 -0.000001112 0.000000027 28 6 -0.000000739 -0.000001034 -0.000000097 29 6 -0.000001335 -0.000000724 -0.000000113 30 6 -0.000000889 -0.000000538 -0.000000084 31 6 -0.000001082 -0.000001296 -0.000000226 32 1 0.000001469 0.000001077 0.000000135 33 1 -0.000000677 0.000002346 0.000000086 34 1 0.000000775 -0.000000931 -0.000000002 35 1 -0.000001867 -0.000001782 -0.000000209 36 1 -0.000000517 0.000001003 0.000000021 37 1 0.000001822 -0.000001016 0.000000073 38 1 0.000001358 -0.000001059 0.000000062 39 1 0.000000653 -0.000001404 -0.000000018 40 1 -0.000002026 -0.000000625 -0.000000194 41 1 -0.000001293 -0.000000270 -0.000000125 42 1 -0.000000309 0.000001965 0.000000062 43 1 0.000000855 0.000002184 0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002346 RMS 0.000000923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000486 RMS 0.000000109 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 32 33 44 75 DE= 3.05D-11 DEPred=-3.54D-11 R=-8.61D-01 Trust test=-8.61D-01 RLast= 5.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00142 0.00215 0.00293 0.00486 0.00915 Eigenvalues --- 0.01121 0.01292 0.01507 0.01584 0.01748 Eigenvalues --- 0.01844 0.01897 0.01944 0.02031 0.02070 Eigenvalues --- 0.02099 0.02117 0.02150 0.02162 0.02176 Eigenvalues --- 0.02202 0.02213 0.02225 0.02255 0.02397 Eigenvalues --- 0.02416 0.02517 0.02552 0.02576 0.02603 Eigenvalues --- 0.02770 0.03444 0.03889 0.05095 0.05524 Eigenvalues --- 0.05703 0.05811 0.06468 0.06819 0.07014 Eigenvalues --- 0.07350 0.08185 0.09211 0.10129 0.12106 Eigenvalues --- 0.12891 0.13963 0.15454 0.15807 0.15851 Eigenvalues --- 0.15928 0.15984 0.16002 0.16008 0.16122 Eigenvalues --- 0.16429 0.17519 0.18752 0.19465 0.20323 Eigenvalues --- 0.21972 0.22200 0.22876 0.23343 0.23722 Eigenvalues --- 0.23922 0.24063 0.24271 0.24737 0.24920 Eigenvalues --- 0.25059 0.25216 0.25951 0.26315 0.27801 Eigenvalues --- 0.28968 0.29567 0.30353 0.30705 0.32000 Eigenvalues --- 0.33192 0.33915 0.34314 0.34815 0.34931 Eigenvalues --- 0.35007 0.35234 0.35304 0.35360 0.35420 Eigenvalues --- 0.35432 0.35448 0.35569 0.35739 0.35781 Eigenvalues --- 0.36077 0.36171 0.36757 0.40035 0.42156 Eigenvalues --- 0.42522 0.43042 0.43622 0.45817 0.46186 Eigenvalues --- 0.46615 0.47663 0.48062 0.48990 0.49521 Eigenvalues --- 0.50445 0.50559 0.51420 0.52209 0.53822 Eigenvalues --- 0.54040 0.56307 0.56497 0.57782 0.59883 Eigenvalues --- 0.64158 0.68266 1.28368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-3.56409649D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32022 0.67978 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 3.29316 -0.00000 -0.00000 0.00000 0.00000 3.29316 R2 3.24034 -0.00000 0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 0.00000 -0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 -0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 0.00000 -0.00000 0.00000 0.00000 2.60110 R7 2.55982 0.00000 -0.00000 0.00000 0.00000 2.55982 R8 2.49879 0.00000 0.00000 -0.00000 0.00000 2.49879 R9 2.55997 0.00000 0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 -0.00000 -0.00000 0.00000 0.00000 2.74550 R13 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R14 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R15 2.19162 0.00000 -0.00000 0.00000 -0.00000 2.19162 R16 2.04127 0.00000 0.00000 0.00000 0.00000 2.04127 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 -0.00000 0.00000 0.00000 0.00000 2.86814 R19 2.05309 -0.00000 -0.00000 0.00000 0.00000 2.05309 R20 2.06556 0.00000 -0.00000 0.00000 0.00000 2.06556 R21 2.96607 -0.00000 0.00000 -0.00000 -0.00000 2.96607 R22 2.77781 0.00000 -0.00000 0.00000 0.00000 2.77782 R23 2.79750 -0.00000 -0.00000 0.00000 0.00000 2.79750 R24 2.77886 -0.00000 -0.00000 0.00000 0.00000 2.77886 R25 2.99257 -0.00000 0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 0.00000 0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 -0.00000 0.00000 0.00000 0.00000 2.04474 R28 2.73954 0.00000 -0.00000 0.00000 0.00000 2.73954 R29 2.55019 0.00000 0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 0.00000 0.00000 -0.00000 0.00000 2.05678 R31 2.52315 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 1.79392 A4 1.79324 0.00000 0.00000 -0.00000 0.00000 1.79324 A5 1.90961 -0.00000 -0.00000 0.00000 0.00000 1.90961 A6 2.09550 0.00000 -0.00000 0.00000 0.00000 2.09550 A7 2.27783 -0.00000 0.00000 -0.00000 -0.00000 2.27783 A8 1.94999 -0.00000 -0.00000 0.00000 -0.00000 1.94999 A9 2.00108 -0.00000 -0.00000 0.00000 -0.00000 2.00108 A10 2.15832 0.00000 0.00000 -0.00000 -0.00000 2.15832 A11 2.12379 0.00000 0.00000 -0.00000 0.00000 2.12379 A12 1.92690 -0.00000 -0.00000 0.00000 0.00000 1.92690 A13 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A14 2.14415 -0.00000 0.00000 -0.00000 -0.00000 2.14415 A15 1.92601 -0.00000 -0.00000 0.00000 0.00000 1.92601 A16 1.88853 0.00000 0.00000 -0.00000 -0.00000 1.88853 A17 1.90492 0.00000 -0.00000 0.00000 0.00000 1.90492 A18 1.96016 0.00000 0.00000 -0.00000 -0.00000 1.96016 A19 1.87680 0.00000 0.00000 0.00000 0.00000 1.87680 A20 1.90688 -0.00000 0.00000 -0.00000 -0.00000 1.90688 A21 1.97487 -0.00000 -0.00000 0.00000 0.00000 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2.11891 A59 2.08757 0.00000 0.00000 -0.00000 0.00000 2.08757 A60 2.07671 -0.00000 0.00000 -0.00000 -0.00000 2.07671 A61 2.10775 0.00000 -0.00000 0.00000 0.00000 2.10775 A62 2.10186 0.00000 -0.00000 0.00000 0.00000 2.10186 A63 2.07350 -0.00000 0.00000 -0.00000 -0.00000 2.07350 A64 2.08904 -0.00000 -0.00000 0.00000 -0.00000 2.08904 A65 2.09974 -0.00000 0.00000 0.00000 0.00000 2.09974 A66 2.09439 0.00000 -0.00000 -0.00000 -0.00000 2.09439 A67 2.09603 0.00000 0.00000 -0.00000 0.00000 2.09603 A68 2.09272 -0.00000 -0.00000 0.00000 -0.00000 2.09272 A69 2.09443 0.00000 -0.00000 0.00000 -0.00000 2.09443 A70 2.08932 0.00000 -0.00000 -0.00000 -0.00000 2.08932 A71 2.09417 -0.00000 -0.00000 -0.00000 -0.00000 2.09417 A72 2.09970 -0.00000 0.00000 0.00000 0.00000 2.09970 A73 2.10749 -0.00000 -0.00000 0.00000 0.00000 2.10749 A74 2.07889 0.00000 0.00000 -0.00000 -0.00000 2.07889 A75 2.09681 0.00000 0.00000 -0.00000 -0.00000 2.09681 A76 3.14124 0.00000 -0.00000 0.00000 0.00000 3.14124 A77 3.14162 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0.00000 0.00888 D92 -3.12012 0.00000 0.00000 -0.00000 -0.00000 -3.12012 D93 3.13415 -0.00000 -0.00000 -0.00000 -0.00000 3.13415 D94 -0.00644 0.00000 -0.00000 -0.00000 -0.00000 -0.00644 D95 -0.00693 -0.00000 -0.00000 -0.00000 -0.00000 -0.00693 D96 3.13567 0.00000 -0.00000 0.00000 0.00000 3.13567 D97 -0.00478 0.00000 0.00000 -0.00000 0.00000 -0.00477 D98 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D99 3.12443 0.00000 -0.00000 0.00000 0.00000 3.12443 D100 -0.01088 -0.00000 -0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 -0.00000 -0.00000 -0.00000 -0.00000 -0.00138 D102 -3.13954 -0.00000 -0.00000 -0.00000 -0.00000 -3.13954 D103 3.13395 -0.00000 -0.00000 0.00000 0.00000 3.13395 D104 -0.00421 -0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D105 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14002 -0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D107 3.14146 -0.00000 -0.00000 0.00000 0.00000 3.14146 D108 -0.00186 -0.00000 -0.00000 0.00000 0.00000 -0.00186 D109 0.00091 0.00000 0.00000 -0.00000 0.00000 0.00091 D110 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.882254D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695306 5.257313 7.294695 2 9 0 -1.100822 8.022669 3.891045 3 9 0 3.912781 9.708378 3.997461 4 8 0 3.114906 5.640130 4.848029 5 1 0 3.295261 5.419607 3.912545 6 7 0 5.250499 7.453938 0.932544 7 7 0 4.383818 6.031075 2.448315 8 7 0 4.972028 7.081504 3.069411 9 7 0 2.056595 7.510310 8.469263 10 7 0 -0.504622 9.396282 15.391873 11 6 0 4.574683 6.304217 1.169912 12 6 0 5.477676 7.916546 2.150273 13 6 0 4.954540 7.172632 4.519302 14 6 0 3.552135 6.930093 5.046565 15 6 0 2.440557 8.033166 4.940788 16 6 0 1.079872 7.561373 4.598064 17 6 0 0.133636 8.438817 4.214317 18 6 0 0.374068 9.858615 4.381670 19 6 0 1.662501 10.257971 4.341429 20 6 0 2.679076 9.399446 4.452137 21 6 0 3.098859 7.552771 6.298597 22 6 0 2.318460 6.883475 7.359222 23 6 0 1.041595 5.476937 8.864625 24 6 0 1.332579 6.725911 9.338971 25 6 0 0.939179 7.282748 10.647942 26 6 0 0.403061 6.470689 11.655020 27 6 0 0.027896 7.009349 12.875148 28 6 0 0.191211 8.379808 13.107594 29 6 0 0.732429 9.200519 12.112272 30 6 0 1.102083 8.651019 10.894663 31 6 0 -0.193620 8.942251 14.371007 32 1 0 4.213541 5.650015 0.389904 33 1 0 5.989157 8.831481 2.408607 34 1 0 0.850603 6.506693 4.674706 35 1 0 -0.454822 10.488584 4.698993 36 1 0 3.738302 8.328397 6.707344 37 1 0 0.478310 4.686879 9.339043 38 1 0 0.285191 5.404497 11.496210 39 1 0 -0.385021 6.373631 13.649980 40 1 0 0.859517 10.261555 12.294708 41 1 0 1.521798 9.280144 10.118978 42 1 0 5.338643 8.148602 4.802715 43 1 0 5.601556 6.395958 4.935114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200995 0.000000 3 F 5.966651 5.290478 0.000000 4 O 2.854468 4.936058 4.232105 0.000000 5 H 3.745014 5.109005 4.333832 0.977900 0.000000 6 N 7.611932 7.029613 4.033076 4.814735 4.103884 7 N 5.595910 6.010756 4.017996 2.742555 1.924272 8 N 5.649567 6.200030 2.980562 2.947872 2.506856 9 N 2.566346 5.584968 5.317324 4.210811 5.164204 10 N 9.356016 11.597901 12.224707 11.763601 12.729023 11 C 6.848341 6.524492 4.474535 4.012543 3.153013 12 C 6.916857 6.805746 3.011920 4.247663 3.755428 13 C 4.689761 6.146924 2.790625 2.416791 2.488867 14 C 3.361561 4.917209 2.991580 1.376442 1.906188 15 C 3.715055 3.693701 2.421497 2.487966 2.935727 16 C 3.599899 2.338396 3.604958 2.809808 3.156746 17 C 4.695690 1.342226 3.992587 4.137899 4.382073 18 C 5.603871 2.405559 3.562678 5.052257 5.334627 19 C 5.807704 3.582649 2.341822 4.867297 5.124413 20 C 5.119102 4.061769 1.350629 3.805146 4.063245 21 C 2.869024 4.863581 3.256430 2.400543 3.206588 22 C 1.742667 5.001749 4.671549 2.913130 3.869965 23 C 1.714717 5.983911 7.059609 4.523084 5.441083 24 C 2.543111 6.105974 6.639599 4.952188 5.916472 25 C 3.989784 7.096812 7.678208 6.408664 7.374821 26 C 4.706869 8.059132 9.024354 7.374216 8.331597 27 C 6.082051 9.111253 10.059345 8.708561 9.671153 28 C 6.767723 9.313521 9.930242 9.180101 10.146272 29 C 6.299607 8.505099 8.730562 8.433374 9.386103 30 C 4.982863 7.368737 7.522595 7.048312 8.000127 31 C 8.198842 10.559274 11.183020 10.608368 11.574141 32 H 7.360153 6.791901 5.438312 4.591511 3.647647 33 H 7.421973 7.288320 2.757670 4.939314 4.599977 34 H 3.023047 2.592366 4.481784 2.430646 2.781906 35 H 6.223095 2.674104 4.491863 6.022680 6.354223 36 H 3.735019 5.607328 3.046023 3.327530 4.058109 37 H 2.446597 6.580413 8.095897 5.294293 6.157840 38 H 4.434278 8.161764 9.376248 7.229186 8.159211 39 H 6.779644 9.923130 11.079836 9.500624 10.453338 40 H 7.123280 8.914992 8.858484 9.049717 9.981882 41 H 4.918318 6.873611 6.585830 6.600803 7.521219 42 H 5.276686 6.504899 2.261508 3.352536 3.523525 43 H 4.703501 6.975538 3.834485 2.600441 2.705163 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185739 6.622380 6.151587 0.000000 10 N 15.683313 14.239283 13.681921 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815110 15.415070 12 C 1.322300 2.200080 1.340816 7.197114 14.605392 13 C 3.609925 2.432666 1.452858 4.910631 12.367695 14 C 4.481520 2.872427 2.438885 3.779967 11.382652 15 C 4.929229 3.741264 3.288778 3.587609 10.943369 16 C 5.553531 4.228391 4.209030 3.992841 11.062723 17 C 6.158109 5.194231 5.153945 4.760721 11.236631 18 C 6.438829 5.870777 5.529521 5.005382 11.054882 19 C 5.688306 5.371787 4.760351 4.974330 11.293858 20 C 4.773337 4.274035 3.541527 4.482591 11.393585 21 C 5.782201 4.334900 3.762778 2.408299 9.953455 22 C 7.086922 5.395304 5.048081 1.301417 8.877357 23 C 9.194635 7.255795 7.183832 2.306760 7.768978 24 C 9.303125 7.567959 7.258059 1.376907 6.866135 25 C 10.630415 8.981431 8.587112 2.459074 5.390406 26 C 11.808299 10.040076 9.744806 3.736849 4.831879 27 C 13.042202 11.342396 10.981900 4.876311 3.509264 28 C 13.216863 11.692508 11.194058 5.074426 2.595252 29 C 12.183998 10.806021 10.209690 4.228680 3.510613 30 C 10.857540 9.432640 8.869861 2.845150 4.833406 31 C 14.575520 13.098797 12.564728 6.476459 1.159755 32 H 2.150321 2.100299 3.131170 8.566747 16.166467 33 H 2.149884 3.228152 2.129233 7.344528 14.527676 34 H 5.853216 4.203171 4.460216 4.106133 11.182309 35 H 7.479700 6.953228 6.611689 5.421463 10.748641 36 H 6.033219 4.881979 4.038735 2.569389 9.724393 37 H 10.054831 8.033804 8.076882 3.349518 7.731842 38 H 11.850972 9.952676 9.787223 4.090811 5.633324 39 H 13.952036 12.179346 11.880552 5.838952 3.490690 40 H 12.500488 11.281362 10.589220 4.861726 3.493136 41 H 10.081111 8.808331 8.150736 2.477879 5.650070 42 H 3.933007 3.307387 2.068199 4.962139 12.158566 43 H 4.154892 2.792883 2.084977 5.128229 12.475222 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057802 3.615149 1.517752 0.000000 15 C 4.665112 4.126096 2.690406 1.569574 0.000000 16 C 5.054341 5.045642 3.894917 2.590704 1.480375 17 C 5.792048 5.752547 4.993732 3.828187 2.452386 18 C 6.371366 5.898947 5.311702 4.372463 2.813406 19 C 5.845639 4.983873 4.515360 3.891362 2.431945 20 C 4.893543 3.915320 3.184486 2.685755 1.470508 21 C 5.480908 4.795800 2.598837 1.469957 1.583599 22 C 6.613141 6.179080 3.885573 2.621547 2.680582 23 C 8.507391 8.409103 6.088378 4.795003 4.887524 24 C 8.799010 8.383127 6.045442 4.836617 4.720227 25 C 10.198404 9.654534 7.327720 6.190907 5.948854 26 C 11.285727 10.871174 8.492771 7.334807 7.188437 27 C 12.577083 12.064247 9.701477 8.585642 8.356028 28 C 12.885307 12.174736 9.894713 8.853117 8.477997 29 C 11.953523 11.108887 8.921420 7.939130 7.463953 30 C 10.589486 9.805591 7.594227 6.569977 6.133668 31 C 14.281626 13.511551 11.255719 10.248155 9.833329 32 H 1.080193 3.135937 4.463113 4.874480 5.434467 33 H 3.149947 1.079563 2.877021 4.063641 4.431909 34 H 5.117944 5.456212 4.160520 2.759678 2.220107 35 H 7.433658 6.950244 6.347364 5.370230 3.804045 36 H 5.954829 4.895093 2.757274 2.179013 2.211792 37 H 9.280666 9.332890 7.031750 5.736356 5.864529 38 H 11.217917 10.982660 8.579415 7.389066 7.384379 39 H 13.429653 12.999810 10.607478 9.477848 9.305266 40 H 12.378371 11.390172 9.314913 8.419288 7.845097 41 H 9.912721 9.000479 6.897949 5.947637 5.404880 42 H 4.145196 2.666201 1.086451 2.176198 2.903669 43 H 3.903797 3.175354 1.093047 2.120814 3.559832 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412946 1.449704 0.000000 19 C 2.770732 2.379686 1.349504 0.000000 20 C 2.440749 2.731049 2.351353 1.335195 0.000000 21 C 2.639734 3.731199 4.051667 3.634795 2.644965 22 C 3.101232 4.133155 4.636586 4.574338 3.861515 23 C 4.748672 5.587708 6.304092 6.610832 6.126783 24 C 4.820587 5.534762 5.942004 6.128598 5.730793 25 C 6.057925 6.586116 6.798574 7.010509 6.774633 26 C 7.172747 7.701311 8.023747 8.331764 8.101814 27 C 8.361908 8.778642 8.965340 9.276305 9.148139 28 C 8.594862 8.893659 8.852235 9.085033 9.063447 29 C 7.698756 7.957163 7.766835 7.897419 7.906117 30 C 6.390226 6.753514 6.663886 6.770616 6.674819 31 C 9.951836 10.174424 10.047331 10.284393 10.336605 32 H 5.584065 6.248934 6.956153 6.584498 5.737121 33 H 5.523402 6.140188 6.039636 4.948801 3.931315 34 H 1.082030 2.111659 3.398285 3.852575 3.429413 35 H 3.306665 2.186947 1.088400 2.159651 3.326932 36 H 3.479172 4.384175 4.366738 3.691850 2.712023 37 H 5.576871 6.360713 7.164725 7.577303 7.136772 38 H 7.271042 7.890249 8.394269 8.754660 8.444482 39 H 9.246288 9.672938 9.930907 10.292209 10.156012 40 H 8.159526 8.315167 7.938148 7.993712 8.096910 41 H 5.799135 6.123712 5.879508 5.861400 5.785034 42 H 4.303934 5.246192 5.267678 4.263361 2.959867 43 H 4.681605 5.881409 6.294674 5.548311 4.218423 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612107 2.217249 1.367337 0.000000 25 C 4.863530 3.588525 2.540012 1.475885 0.000000 26 C 6.093398 4.721549 3.030111 2.508630 1.400382 27 C 7.278540 5.973941 4.411368 3.779826 2.421907 28 C 7.449889 6.309357 5.210816 4.270903 2.795154 29 C 6.489520 5.520477 4.950541 3.764978 2.421746 30 C 5.130018 4.135593 3.768224 2.485830 1.399849 31 C 8.828073 7.727499 6.622266 5.706386 4.230651 32 H 6.306794 7.326947 9.050530 9.462732 10.891033 33 H 5.012080 6.463539 8.798381 8.610870 9.787109 34 H 2.964112 3.082725 4.318830 4.694223 6.024089 35 H 4.879178 5.269224 6.686430 6.235536 6.900044 36 H 1.085153 2.128073 4.478494 3.909082 4.945380 37 H 4.932031 3.482942 1.080072 2.210753 2.943493 38 H 6.288640 4.841098 2.739094 2.738035 2.162194 39 H 8.220135 6.866031 5.073354 4.653929 3.404737 40 H 6.950216 6.156213 5.889923 4.632596 3.404626 41 H 4.479537 3.740982 4.033408 2.677372 2.146821 42 H 2.758498 4.154248 6.488569 6.216930 7.366930 43 H 3.075841 4.110072 6.089245 6.142230 7.427015 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787701 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920407 13.238155 13.615085 12.733347 11.359453 33 H 11.057756 12.182171 12.177377 11.042214 9.794346 34 H 6.994739 8.256922 8.663542 7.911261 6.584015 35 H 8.078722 8.898742 8.693035 7.617439 6.647325 36 H 6.249352 7.317705 7.317629 6.245727 4.958566 37 H 2.924276 4.254501 5.284139 5.303614 4.303889 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609846 9.729651 9.773461 8.703641 7.437251 43 H 8.496298 9.720395 9.999846 9.115128 7.800435 31 32 33 34 35 31 C 0.000000 32 H 15.024418 0.000000 33 H 13.466181 4.165298 0.000000 34 H 10.051896 5.513871 6.078206 0.000000 35 H 9.798328 7.985838 7.036813 4.190487 0.000000 36 H 8.635309 6.878200 4.878380 3.973541 5.126614 37 H 6.624224 9.745085 9.776406 5.020595 7.487362 38 H 4.583604 11.783134 11.263391 6.933069 8.520429 39 H 2.674758 14.053470 13.154454 9.060906 9.851795 40 H 2.675944 13.200006 11.229128 8.494910 7.711933 41 H 4.597454 10.727451 8.922355 6.146758 5.894369 42 H 11.080976 5.194391 2.573178 4.780665 6.249041 43 H 11.362383 4.810609 3.530615 4.759373 7.313348 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588353 2.281587 0.000000 39 H 8.308014 4.708996 2.455021 0.000000 40 H 6.575951 6.321257 4.955649 4.301348 0.000000 41 H 4.178272 4.774437 4.294951 4.954973 2.477011 42 H 2.494200 7.495641 8.824419 10.685736 8.980930 43 H 3.216650 6.968730 8.502630 10.573008 9.570444 41 42 43 41 H 0.000000 42 H 6.641638 0.000000 43 H 7.199681 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248761 0.0642520 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8926531947 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8585360712 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2355 1845. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2850. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2705 2504. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001511 -0.000000280 0.000000017 2 9 -0.000000184 -0.000002304 -0.000000184 3 9 -0.000001197 0.000001038 -0.000000003 4 8 0.000001293 0.000000576 0.000000194 5 1 0.000001560 0.000000607 0.000000079 6 7 0.000000162 0.000001717 0.000000165 7 7 0.000001350 0.000001128 0.000000107 8 7 0.000000417 0.000001741 0.000000237 9 7 0.000000001 -0.000000083 0.000000021 10 7 -0.000001361 -0.000001470 -0.000000195 11 6 0.000001105 0.000001353 0.000000000 12 6 -0.000000134 0.000002093 0.000000045 13 6 0.000000316 0.000001740 0.000000087 14 6 0.000000662 0.000000855 0.000000091 15 6 -0.000000469 0.000000041 0.000000032 16 6 0.000000095 -0.000000845 -0.000000011 17 6 -0.000000399 -0.000001236 -0.000000081 18 6 -0.000001506 -0.000001541 -0.000000194 19 6 -0.000001797 -0.000000278 -0.000000236 20 6 -0.000001006 0.000000205 0.000000119 21 6 0.000000074 0.000000508 0.000000016 22 6 0.000000347 0.000000185 0.000000077 23 6 0.000001228 -0.000000621 0.000000057 24 6 0.000000591 -0.000000356 -0.000000038 25 6 0.000000030 -0.000000680 -0.000000017 26 6 0.000000543 -0.000000926 -0.000000045 27 6 0.000000160 -0.000001340 -0.000000126 28 6 -0.000000657 -0.000001058 -0.000000179 29 6 -0.000001110 -0.000000673 -0.000000241 30 6 -0.000000828 -0.000000528 -0.000000086 31 6 -0.000001266 -0.000001079 0.000000116 32 1 0.000001548 0.000001049 0.000000166 33 1 -0.000000715 0.000002365 0.000000068 34 1 0.000000793 -0.000000927 0.000000033 35 1 -0.000001813 -0.000001807 -0.000000265 36 1 -0.000000434 0.000001024 -0.000000009 37 1 0.000001821 -0.000001026 0.000000077 38 1 0.000001260 -0.000001036 0.000000025 39 1 0.000000566 -0.000001401 0.000000002 40 1 -0.000001884 -0.000000620 -0.000000115 41 1 -0.000001206 -0.000000298 -0.000000057 42 1 -0.000000297 0.000002010 0.000000096 43 1 0.000000830 0.000002178 0.000000157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002365 RMS 0.000000918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000411 RMS 0.000000118 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 23 32 33 44 76 DE= 9.55D-12 DEPred=-2.88D-11 R=-3.31D-01 Trust test=-3.31D-01 RLast= 6.36D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00064 0.00294 0.00382 0.00504 0.01018 Eigenvalues --- 0.01088 0.01321 0.01509 0.01580 0.01799 Eigenvalues --- 0.01848 0.01923 0.01971 0.02039 0.02090 Eigenvalues --- 0.02099 0.02145 0.02153 0.02158 0.02185 Eigenvalues --- 0.02199 0.02215 0.02239 0.02276 0.02393 Eigenvalues --- 0.02420 0.02530 0.02567 0.02587 0.02638 Eigenvalues --- 0.03035 0.03552 0.04555 0.05138 0.05426 Eigenvalues --- 0.05734 0.05963 0.06540 0.06861 0.07178 Eigenvalues --- 0.07394 0.08175 0.09225 0.10020 0.12080 Eigenvalues --- 0.12805 0.14178 0.15567 0.15756 0.15847 Eigenvalues --- 0.15943 0.15983 0.16002 0.16007 0.16119 Eigenvalues --- 0.16428 0.17490 0.18554 0.19279 0.20352 Eigenvalues --- 0.21956 0.22411 0.22843 0.23453 0.23674 Eigenvalues --- 0.23890 0.24165 0.24456 0.24749 0.24912 Eigenvalues --- 0.25056 0.25234 0.25939 0.26287 0.27796 Eigenvalues --- 0.29580 0.30197 0.30555 0.30986 0.32055 Eigenvalues --- 0.33130 0.34376 0.34421 0.34942 0.34985 Eigenvalues --- 0.35002 0.35261 0.35307 0.35363 0.35424 Eigenvalues --- 0.35431 0.35436 0.35558 0.35742 0.35847 Eigenvalues --- 0.36087 0.36227 0.37016 0.40154 0.42132 Eigenvalues --- 0.42513 0.43324 0.44062 0.45824 0.46519 Eigenvalues --- 0.46647 0.48013 0.48326 0.49173 0.49618 Eigenvalues --- 0.50454 0.50799 0.51501 0.52249 0.53772 Eigenvalues --- 0.54213 0.56326 0.56456 0.57788 0.60229 Eigenvalues --- 0.64119 0.68938 1.28349 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-3.45831128D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76708 0.23292 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004445 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 -0.00000 -0.00000 -0.00000 3.29316 R2 3.24034 0.00000 0.00000 0.00000 0.00000 3.24035 R3 2.53644 0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 -0.00000 -0.00000 0.00000 0.00000 2.60110 R7 2.55982 -0.00000 -0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 0.00000 -0.00000 0.00000 0.00000 2.49879 R9 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 0.00000 -0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 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-0.00000 -0.00000 -0.00000 0.02199 D91 0.00888 -0.00000 -0.00000 -0.00000 -0.00000 0.00888 D92 -3.12012 0.00000 0.00000 0.00000 0.00000 -3.12012 D93 3.13415 0.00000 0.00000 0.00000 0.00000 3.13416 D94 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D95 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D96 3.13567 -0.00000 -0.00000 -0.00000 -0.00000 3.13567 D97 -0.00477 -0.00000 -0.00000 0.00000 0.00000 -0.00477 D98 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D99 3.12443 -0.00000 -0.00000 -0.00000 -0.00000 3.12443 D100 -0.01088 -0.00000 -0.00000 -0.00000 -0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13395 -0.00000 -0.00000 -0.00000 -0.00000 3.13395 D104 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D105 0.00330 -0.00000 -0.00000 -0.00000 -0.00000 0.00330 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D108 -0.00186 -0.00000 -0.00000 -0.00000 -0.00000 -0.00186 D109 0.00091 -0.00000 -0.00000 -0.00000 -0.00000 0.00091 D110 3.14149 0.00000 0.00000 0.00000 0.00000 3.14150 D111 -3.13895 -0.00000 -0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 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 0.000044 0.000004 NO Predicted change in Energy=-7.914152D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695236 5.257341 7.294673 2 9 0 -1.100812 8.022647 3.890943 3 9 0 3.912781 9.708395 3.997495 4 8 0 3.114900 5.640138 4.848036 5 1 0 3.295281 5.419604 3.912560 6 7 0 5.250509 7.453935 0.932568 7 7 0 4.383872 6.031050 2.448343 8 7 0 4.972039 7.081506 3.069435 9 7 0 2.056572 7.510318 8.469262 10 7 0 -0.504523 9.396250 15.391928 11 6 0 4.574734 6.304190 1.169939 12 6 0 5.477661 7.916560 2.150294 13 6 0 4.954534 7.172643 4.519325 14 6 0 3.552123 6.930104 5.046571 15 6 0 2.440539 8.033170 4.940772 16 6 0 1.079867 7.561369 4.598019 17 6 0 0.133635 8.438805 4.214244 18 6 0 0.374054 9.858604 4.381595 19 6 0 1.662485 10.257972 4.341387 20 6 0 2.679062 9.399452 4.452127 21 6 0 3.098825 7.552785 6.298594 22 6 0 2.318419 6.883490 7.359214 23 6 0 1.041535 5.476960 8.864608 24 6 0 1.332547 6.725923 9.338966 25 6 0 0.939170 7.282751 10.647948 26 6 0 0.403056 6.470689 11.655025 27 6 0 0.027917 7.009339 12.875165 28 6 0 0.191254 8.379794 13.107624 29 6 0 0.732468 9.200508 12.112302 30 6 0 1.102095 8.651018 10.894682 31 6 0 -0.193546 8.942228 14.371051 32 1 0 4.213622 5.649969 0.389933 33 1 0 5.989107 8.831516 2.408624 34 1 0 0.850601 6.506687 4.674661 35 1 0 -0.454850 10.488570 4.698891 36 1 0 3.738257 8.328418 6.707344 37 1 0 0.478239 4.686906 9.339022 38 1 0 0.285171 5.404500 11.496205 39 1 0 -0.384995 6.373618 13.649996 40 1 0 0.859573 10.261541 12.294749 41 1 0 1.521807 9.280146 10.118997 42 1 0 5.338631 8.148616 4.802737 43 1 0 5.601548 6.395973 4.935149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200979 0.000000 3 F 5.966638 5.290483 0.000000 4 O 2.854472 4.936051 4.232109 0.000000 5 H 3.745018 5.109005 4.333849 0.977900 0.000000 6 N 7.611923 7.029558 4.033098 4.814724 4.103872 7 N 5.595918 6.010766 4.018042 2.742559 1.924273 8 N 5.649571 6.200011 2.980582 2.947868 2.506850 9 N 2.566346 5.585030 5.317307 4.210809 5.164206 10 N 9.356017 11.598061 12.224693 11.763599 12.729027 11 C 6.848340 6.524475 4.474579 4.012539 3.153008 12 C 6.916850 6.805690 3.011921 4.247652 3.755416 13 C 4.689772 6.146917 2.790626 2.416791 2.488862 14 C 3.361566 4.917208 2.991577 1.376442 1.906190 15 C 3.715045 3.693700 2.421496 2.487964 2.935734 16 C 3.599884 2.338396 3.604962 2.809804 3.156750 17 C 4.695674 1.342226 3.992591 4.137895 4.382076 18 C 5.603853 2.405558 3.562679 5.052253 5.334631 19 C 5.807691 3.582651 2.341822 4.867298 5.124424 20 C 5.119089 4.061769 1.350629 3.805147 4.063256 21 C 2.869024 4.863589 3.256414 2.400541 3.206589 22 C 1.742666 5.001772 4.671534 2.913129 3.869967 23 C 1.714717 5.983938 7.059595 4.523087 5.441088 24 C 2.543111 6.106037 6.639583 4.952188 5.916476 25 C 3.989784 7.096907 7.678192 6.408663 7.374824 26 C 4.706869 8.059229 9.024338 7.374213 8.331597 27 C 6.082051 9.111370 10.059329 8.708558 9.671154 28 C 6.767723 9.313657 9.930226 9.180099 10.146276 29 C 6.299607 8.505236 8.730547 8.433374 9.386109 30 C 4.982863 7.368854 7.522579 7.048313 8.000133 31 C 8.198843 10.559424 11.183005 10.608366 11.574145 32 H 7.360153 6.791898 5.438366 4.591510 3.647645 33 H 7.421963 7.288244 2.757636 4.939301 4.599964 34 H 3.023035 2.592365 4.481789 2.430642 2.781908 35 H 6.223079 2.674102 4.491862 6.022678 6.354228 36 H 3.735024 5.607335 3.045994 3.327529 4.058109 37 H 2.446597 6.580435 8.095883 5.294297 6.157845 38 H 4.434277 8.161841 9.376232 7.229180 8.159208 39 H 6.779644 9.923246 11.079820 9.500619 10.453337 40 H 7.123280 8.915140 8.858469 9.049718 9.981890 41 H 4.918318 6.873725 6.585814 6.600806 7.521227 42 H 5.276698 6.504896 2.261499 3.352535 3.523521 43 H 4.703521 6.975532 3.834483 2.600441 2.705153 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354679 0.000000 9 N 8.185730 6.622389 6.151582 0.000000 10 N 15.683306 14.239290 13.681908 7.618349 0.000000 11 C 1.354596 1.321116 2.090492 7.815114 15.415079 12 C 1.322301 2.200081 1.340816 7.197099 14.605371 13 C 3.609925 2.432665 1.452857 4.910623 12.367668 14 C 4.481510 2.872437 2.438883 3.779965 11.382647 15 C 4.929213 3.741287 3.288778 3.587625 10.943402 16 C 5.553497 4.228408 4.209020 3.992879 11.062800 17 C 6.158065 5.194247 5.153931 4.760773 11.236751 18 C 6.438791 5.870798 5.529513 5.005431 11.055003 19 C 5.688285 5.371818 4.760352 4.974360 11.293934 20 C 4.773329 4.274068 3.541533 4.482599 11.393615 21 C 5.782192 4.334911 3.762779 2.408298 9.953452 22 C 7.086913 5.395313 5.048080 1.301417 8.877357 23 C 9.194626 7.255804 7.183833 2.306760 7.768979 24 C 9.303116 7.567967 7.258055 1.376907 6.866135 25 C 10.630407 8.981439 8.587106 2.459074 5.390406 26 C 11.808288 10.040078 9.744796 3.736847 4.831879 27 C 13.042191 11.342399 10.981889 4.876310 3.509264 28 C 13.216855 11.692515 11.194047 5.074426 2.595252 29 C 12.183993 10.806032 10.209681 4.228680 3.510613 30 C 10.857535 9.432653 8.869855 2.845150 4.833406 31 C 14.575513 13.098805 12.564716 6.476458 1.159755 32 H 2.150321 2.100300 3.131171 8.566757 16.166489 33 H 2.149884 3.228152 2.129233 7.344504 14.527641 34 H 5.853181 4.203181 4.460204 4.106171 11.182386 35 H 7.479660 6.953249 6.611682 5.421524 10.748798 36 H 6.033213 4.881988 4.038736 2.569379 9.724374 37 H 10.054823 8.033813 8.076884 3.349518 7.731844 38 H 11.850957 9.952674 9.787213 4.090808 5.633324 39 H 13.952024 12.179347 11.880539 5.838951 3.490690 40 H 12.500485 11.281376 10.589212 4.861726 3.493137 41 H 10.081108 8.808347 8.150733 2.477880 5.650070 42 H 3.933009 3.307389 2.068199 4.962131 12.158536 43 H 4.154897 2.792867 2.084975 5.128214 12.475175 11 12 13 14 15 11 C 0.000000 12 C 2.091916 0.000000 13 C 3.480926 2.537594 0.000000 14 C 4.057804 3.615136 1.517752 0.000000 15 C 4.665119 4.126072 2.690408 1.569576 0.000000 16 C 5.054337 5.045603 3.894913 2.590704 1.480374 17 C 5.792040 5.752499 4.993727 3.828186 2.452384 18 C 6.371366 5.898902 5.311700 4.372463 2.813405 19 C 5.845654 4.983840 4.515363 3.891365 2.431948 20 C 4.893565 3.915298 3.184489 2.685755 1.470508 21 C 5.480912 4.795788 2.598839 1.469956 1.583600 22 C 6.613143 6.179068 3.885573 2.621548 2.680585 23 C 8.507392 8.409094 6.088381 4.795006 4.887526 24 C 8.799013 8.383113 6.045436 4.836617 4.720239 25 C 10.198409 9.654518 7.327707 6.190905 5.948873 26 C 11.285727 10.871157 8.492756 7.334804 7.188455 27 C 12.577085 12.064228 9.701458 8.585638 8.356050 28 C 12.885315 12.174718 9.894692 8.853113 8.478025 29 C 11.953534 11.108870 8.921400 7.939128 7.463983 30 C 10.589497 9.805576 7.594212 6.569975 6.133695 31 C 14.281635 13.511531 11.255695 10.248151 9.833359 32 H 1.080193 3.135938 4.463112 4.874486 5.434483 33 H 3.149948 1.079563 2.877023 4.063622 4.431870 34 H 5.117934 5.456176 4.160517 2.759678 2.220106 35 H 7.433656 6.950199 6.347366 5.370232 3.804046 36 H 5.954833 4.895084 2.757276 2.179012 2.211791 37 H 9.280667 9.332881 7.031755 5.736360 5.864529 38 H 11.217912 10.982643 8.579402 7.389061 7.384391 39 H 13.429652 12.999791 10.607458 9.477843 9.305286 40 H 12.378386 11.390155 9.314892 8.419286 7.845130 41 H 9.912735 9.000465 6.897935 5.947637 5.404908 42 H 4.145198 2.666202 1.086450 2.176198 2.903674 43 H 3.903789 3.175365 1.093047 2.120814 3.559834 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770735 2.379688 1.349505 0.000000 20 C 2.440750 2.731049 2.351352 1.335196 0.000000 21 C 2.639738 3.731206 4.051674 3.634799 2.644961 22 C 3.101246 4.133173 4.636602 4.574347 3.861513 23 C 4.748684 5.587727 6.304105 6.610837 6.126779 24 C 4.820622 5.534811 5.942048 6.128623 5.730799 25 C 6.057975 6.586190 6.798643 7.010551 6.774647 26 C 7.172795 7.701383 8.023815 8.331805 8.101827 27 C 8.361966 8.778730 8.965425 9.276356 9.148157 28 C 8.594930 8.893763 8.852337 9.085097 9.063472 29 C 7.698826 7.957269 7.766942 7.897486 7.906143 30 C 6.390289 6.753607 6.663979 6.770673 6.674840 31 C 9.951909 10.174538 10.047445 10.284464 10.336633 32 H 5.584072 6.248940 6.956167 6.584526 5.737153 33 H 5.523348 6.140118 6.039565 4.948739 3.931267 34 H 1.082030 2.111659 3.398284 3.852578 3.429414 35 H 3.306665 2.186946 1.088400 2.159650 3.326931 36 H 3.479175 4.384180 4.366743 3.691851 2.712013 37 H 5.576880 6.360727 7.164733 7.577305 7.136767 38 H 7.271079 7.890306 8.394321 8.754690 8.444489 39 H 9.246343 9.673025 9.930989 10.292259 10.156029 40 H 8.159602 8.315282 7.938267 7.993788 8.096941 41 H 5.799199 6.123805 5.879604 5.861460 5.785058 42 H 4.303934 5.246191 5.267680 4.263365 2.959870 43 H 4.681602 5.881406 6.294674 5.548315 4.218426 21 22 23 24 25 21 C 0.000000 22 C 1.477126 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612105 2.217249 1.367338 0.000000 25 C 4.863528 3.588525 2.540012 1.475884 0.000000 26 C 6.093394 4.721548 3.030112 2.508630 1.400381 27 C 7.278536 5.973940 4.411369 3.779826 2.421907 28 C 7.449886 6.309356 5.210816 4.270903 2.795154 29 C 6.489518 5.520477 4.950541 3.764978 2.421746 30 C 5.130017 4.135594 3.768224 2.485830 1.399849 31 C 8.828070 7.727499 6.622267 5.706386 4.230651 32 H 6.306802 7.326953 9.050535 9.462741 10.891046 33 H 5.012061 6.463520 8.798366 8.610849 9.787084 34 H 2.964117 3.082742 4.318848 4.694261 6.024141 35 H 4.879189 5.269244 6.686448 6.235591 6.900133 36 H 1.085153 2.128072 4.478494 3.909075 4.945368 37 H 4.932031 3.482942 1.080072 2.210753 2.943493 38 H 6.288636 4.841096 2.739095 2.738035 2.162194 39 H 8.220131 6.866030 5.073355 4.653928 3.404737 40 H 6.950215 6.156214 5.889923 4.632596 3.404626 41 H 4.479536 3.740983 4.033407 2.677372 2.146821 42 H 2.758502 4.154250 6.488572 6.216924 7.366917 43 H 3.075844 4.110072 6.089248 6.142218 7.426992 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787701 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920415 13.238165 13.615104 12.733370 11.359474 33 H 11.057731 12.182143 12.177346 11.042183 9.794317 34 H 6.994789 8.256981 8.663610 7.911330 6.584077 35 H 8.078810 8.898852 8.693168 7.617578 6.647443 36 H 6.249342 7.317691 7.317612 6.245710 4.958550 37 H 2.924278 4.254503 5.284140 5.303614 4.303888 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147741 41 H 3.391760 3.871011 3.393066 2.145382 1.083350 42 H 8.609831 9.729631 9.773437 8.703618 7.437233 43 H 8.496271 9.720361 9.999808 9.115091 7.800406 31 32 33 34 35 31 C 0.000000 32 H 15.024439 0.000000 33 H 13.466148 4.165298 0.000000 34 H 10.051969 5.513871 6.078158 0.000000 35 H 9.798476 7.985850 7.036742 4.190486 0.000000 36 H 8.635291 6.878208 4.878364 3.973546 5.126625 37 H 6.624226 9.745089 9.776394 5.020609 7.487373 38 H 4.583604 11.783135 11.263368 6.933109 8.520497 39 H 2.674758 14.053478 13.154426 9.060963 9.851903 40 H 2.675944 13.200034 11.229095 8.494984 7.712088 41 H 4.597454 10.727476 8.922326 6.146820 5.894490 42 H 11.080949 5.194394 2.573179 4.780664 6.249047 43 H 11.362340 4.810598 3.530637 4.759371 7.313351 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588345 2.281591 0.000000 39 H 8.308001 4.708999 2.455021 0.000000 40 H 6.575932 6.321257 4.955649 4.301348 0.000000 41 H 4.178255 4.774437 4.294951 4.954973 2.477011 42 H 2.494204 7.495647 8.824406 10.685715 8.980905 43 H 3.216655 6.968737 8.502608 10.572973 9.570405 41 42 43 41 H 0.000000 42 H 6.641621 0.000000 43 H 7.199654 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248739 0.0642518 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8911494697 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8570323822 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000052 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1466. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1769 1287. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3017. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3429 2685. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001549 -0.000000326 0.000000144 2 9 -0.000000182 -0.000002242 -0.000000096 3 9 -0.000001432 0.000000993 -0.000000012 4 8 0.000001507 0.000000577 -0.000000102 5 1 0.000001488 0.000000705 0.000000395 6 7 0.000000480 0.000001906 0.000000014 7 7 0.000001021 0.000001239 0.000000196 8 7 0.000000515 0.000001594 -0.000000174 9 7 0.000000059 0.000000113 -0.000000078 10 7 -0.000001568 -0.000001281 -0.000000028 11 6 0.000001034 0.000001421 0.000000370 12 6 -0.000000108 0.000002028 -0.000000070 13 6 0.000000470 0.000001887 0.000000159 14 6 0.000000079 0.000000125 0.000000219 15 6 0.000000196 0.000000795 0.000000192 16 6 -0.000000007 -0.000000761 -0.000000055 17 6 -0.000000448 -0.000001844 -0.000000122 18 6 -0.000001348 -0.000000829 -0.000000156 19 6 -0.000001528 -0.000000686 -0.000000057 20 6 -0.000001347 0.000000061 -0.000000193 21 6 0.000000123 0.000000770 -0.000000319 22 6 0.000000444 0.000000141 0.000000053 23 6 0.000001354 -0.000000781 0.000000093 24 6 0.000000389 -0.000000561 0.000000034 25 6 0.000000108 -0.000000621 -0.000000067 26 6 0.000000557 -0.000001096 0.000000019 27 6 0.000000115 -0.000001238 0.000000106 28 6 -0.000000754 -0.000001002 -0.000000090 29 6 -0.000001200 -0.000000558 -0.000000130 30 6 -0.000000792 -0.000000472 -0.000000041 31 6 -0.000000991 -0.000001453 -0.000000376 32 1 0.000001445 0.000001105 0.000000241 33 1 -0.000000624 0.000002217 0.000000104 34 1 0.000000807 -0.000000928 -0.000000002 35 1 -0.000001895 -0.000001874 -0.000000206 36 1 -0.000000545 0.000000903 0.000000064 37 1 0.000001861 -0.000000949 0.000000041 38 1 0.000001284 -0.000000959 0.000000055 39 1 0.000000594 -0.000001361 -0.000000103 40 1 -0.000001951 -0.000000691 -0.000000180 41 1 -0.000001249 -0.000000304 -0.000000045 42 1 -0.000000293 0.000001976 0.000000046 43 1 0.000000780 0.000002263 0.000000156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002263 RMS 0.000000927 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 0.000000090 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 33 41 44 77 DE= -9.55D-12 DEPred=-7.91D-11 R= 1.21D-01 Trust test= 1.21D-01 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00174 0.00183 0.00230 0.00444 0.00893 Eigenvalues --- 0.01155 0.01265 0.01475 0.01557 0.01752 Eigenvalues --- 0.01843 0.01892 0.01967 0.02029 0.02086 Eigenvalues --- 0.02102 0.02106 0.02151 0.02162 0.02181 Eigenvalues --- 0.02198 0.02213 0.02224 0.02262 0.02386 Eigenvalues --- 0.02417 0.02521 0.02561 0.02581 0.02714 Eigenvalues --- 0.02838 0.03593 0.04120 0.05093 0.05336 Eigenvalues --- 0.05698 0.05871 0.06507 0.06911 0.07018 Eigenvalues --- 0.07390 0.08183 0.09204 0.09889 0.11956 Eigenvalues --- 0.12888 0.13993 0.15509 0.15796 0.15846 Eigenvalues --- 0.15927 0.15982 0.16002 0.16007 0.16126 Eigenvalues --- 0.16470 0.17325 0.18475 0.19316 0.20395 Eigenvalues --- 0.21974 0.22311 0.22879 0.23100 0.23640 Eigenvalues --- 0.23875 0.24208 0.24371 0.24738 0.24912 Eigenvalues --- 0.25061 0.25236 0.25926 0.26519 0.27671 Eigenvalues --- 0.29557 0.30069 0.30435 0.31084 0.32127 Eigenvalues --- 0.33161 0.34093 0.34351 0.34783 0.34920 Eigenvalues --- 0.34980 0.35257 0.35296 0.35361 0.35420 Eigenvalues --- 0.35429 0.35443 0.35566 0.35670 0.35804 Eigenvalues --- 0.36088 0.36211 0.36631 0.39932 0.42117 Eigenvalues --- 0.42520 0.43403 0.44277 0.45827 0.46549 Eigenvalues --- 0.46600 0.47975 0.48133 0.49139 0.49530 Eigenvalues --- 0.50604 0.50675 0.51466 0.52309 0.53534 Eigenvalues --- 0.54105 0.56275 0.56461 0.57771 0.60030 Eigenvalues --- 0.64114 0.68168 1.28307 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.02328993D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73648 0.26352 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002073 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24035 -0.00000 -0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 -0.00000 -0.00000 0.00000 0.00000 2.53644 R4 2.55232 -0.00000 -0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 -0.00000 -0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 -0.00000 -0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 0.00000 0.00000 0.00000 0.00000 2.55982 R8 2.49879 -0.00000 -0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 -0.00000 -0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 -0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 0.00000 -0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 0.00000 -0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R15 2.19162 0.00000 0.00000 0.00000 0.00000 2.19162 R16 2.04127 -0.00000 -0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 0.00000 0.00000 0.00000 0.00000 2.86814 R19 2.05309 -0.00000 0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 0.00000 -0.00000 0.00000 0.00000 2.96607 R22 2.77781 -0.00000 0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 0.00000 0.00000 -0.00000 0.00000 2.79750 R24 2.77886 -0.00000 0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 -0.00000 -0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 -0.00000 -0.00000 0.00000 -0.00000 2.54414 R27 2.04474 -0.00000 0.00000 -0.00000 0.00000 2.04474 R28 2.73954 0.00000 0.00000 -0.00000 0.00000 2.73954 R29 2.55020 -0.00000 -0.00000 0.00000 -0.00000 2.55020 R30 2.05678 0.00000 -0.00000 0.00000 -0.00000 2.05678 R31 2.52315 -0.00000 -0.00000 0.00000 -0.00000 2.52315 R32 2.79136 0.00000 0.00000 0.00000 0.00000 2.79137 R33 2.05064 -0.00000 -0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 -0.00000 -0.00000 0.00000 -0.00000 2.58389 R35 2.04104 -0.00000 -0.00000 -0.00000 -0.00000 2.04104 R36 2.78902 0.00000 0.00000 0.00000 0.00000 2.78902 R37 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R38 2.64533 0.00000 0.00000 0.00000 0.00000 2.64533 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 -0.00000 -0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 0.00000 -0.00000 0.00000 0.00000 2.64485 R42 2.04842 -0.00000 -0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R44 2.71270 -0.00000 -0.00000 -0.00000 -0.00000 2.71270 R45 2.61928 -0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 -0.00000 -0.00000 -0.00000 -0.00000 2.04723 A1 1.55370 0.00000 -0.00000 0.00000 0.00000 1.55370 A2 1.86579 -0.00000 -0.00000 -0.00000 -0.00000 1.86579 A3 1.79392 -0.00000 -0.00000 -0.00000 -0.00000 1.79392 A4 1.79324 -0.00000 -0.00000 -0.00000 -0.00000 1.79324 A5 1.90961 0.00000 0.00000 0.00000 0.00000 1.90961 A6 2.09550 -0.00000 0.00000 0.00000 0.00000 2.09550 A7 2.27783 0.00000 -0.00000 -0.00000 -0.00000 2.27783 A8 1.94999 -0.00000 -0.00000 0.00000 0.00000 1.94999 A9 2.00108 0.00000 0.00000 0.00000 0.00000 2.00108 A10 2.15832 -0.00000 0.00000 0.00000 0.00000 2.15832 A11 2.12379 -0.00000 -0.00000 -0.00000 -0.00000 2.12379 A12 1.92690 0.00000 0.00000 0.00000 0.00000 1.92690 A13 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A14 2.14415 -0.00000 -0.00000 -0.00000 -0.00000 2.14415 A15 1.92600 -0.00000 0.00000 0.00000 0.00000 1.92601 A16 1.88853 -0.00000 -0.00000 -0.00000 -0.00000 1.88853 A17 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A18 1.96016 0.00000 -0.00000 0.00000 0.00000 1.96016 A19 1.87680 -0.00000 -0.00000 -0.00000 -0.00000 1.87680 A20 1.90688 -0.00000 -0.00000 -0.00000 -0.00000 1.90688 A21 1.97487 -0.00000 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3.14124 A77 3.14162 -0.00000 -0.00000 -0.00000 -0.00000 3.14162 D1 0.00773 0.00000 -0.00000 0.00000 0.00000 0.00774 D2 3.13444 0.00000 -0.00000 0.00000 0.00000 3.13444 D3 -0.00873 0.00000 0.00000 -0.00000 0.00000 -0.00873 D4 3.12197 -0.00000 -0.00000 0.00000 0.00000 3.12197 D5 -0.84939 0.00000 -0.00000 -0.00001 -0.00001 -0.84940 D6 1.68806 0.00000 -0.00000 -0.00001 -0.00001 1.68805 D7 2.91112 -0.00000 -0.00000 -0.00001 -0.00001 2.91111 D8 -0.00816 -0.00000 -0.00000 0.00000 0.00000 -0.00816 D9 3.13412 -0.00000 -0.00000 -0.00000 -0.00000 3.13412 D10 0.00732 0.00000 -0.00000 -0.00000 -0.00000 0.00732 D11 -3.13052 -0.00000 -0.00000 -0.00000 -0.00000 -3.13052 D12 -0.00058 -0.00000 -0.00000 0.00000 -0.00000 -0.00058 D13 3.11970 -0.00000 0.00000 0.00000 0.00000 3.11970 D14 0.00553 0.00000 0.00000 -0.00000 0.00000 0.00553 D15 -3.13673 0.00000 0.00000 0.00000 0.00000 -3.13673 D16 -0.00450 -0.00000 0.00000 0.00000 0.00000 -0.00450 D17 3.13350 0.00000 0.00000 0.00000 0.00000 3.13351 D18 -3.12184 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0.00000 0.00000 -0.90515 D37 2.88213 -0.00000 -0.00000 0.00000 -0.00000 2.88213 D38 1.57682 0.00000 -0.00000 0.00000 0.00000 1.57682 D39 -0.03496 -0.00000 0.00000 0.00000 0.00000 -0.03496 D40 -2.58471 0.00000 0.00000 0.00001 0.00001 -2.58470 D41 2.44942 -0.00000 0.00000 0.00000 0.00000 2.44943 D42 -0.10032 0.00000 0.00000 0.00001 0.00001 -0.10031 D43 0.07801 0.00000 -0.00000 0.00000 -0.00000 0.07800 D44 2.67106 -0.00000 -0.00000 -0.00000 -0.00000 2.67106 D45 -2.39295 0.00000 -0.00000 -0.00000 -0.00000 -2.39295 D46 0.20011 0.00000 -0.00000 -0.00000 -0.00000 0.20011 D47 -2.89969 -0.00000 -0.00000 0.00001 0.00001 -2.89968 D48 0.25883 -0.00000 -0.00000 0.00001 0.00001 0.25884 D49 -0.27817 -0.00000 -0.00000 0.00000 0.00000 -0.27817 D50 2.88034 -0.00000 -0.00000 0.00000 0.00000 2.88035 D51 2.27673 0.00000 -0.00000 0.00001 0.00001 2.27673 D52 -0.84794 0.00000 -0.00000 0.00001 0.00001 -0.84793 D53 0.06502 -0.00000 0.00000 -0.00001 -0.00001 0.06501 D54 3.09161 -0.00000 0.00000 -0.00001 -0.00001 3.09160 D55 -2.50839 0.00000 0.00000 -0.00000 -0.00000 -2.50839 D56 0.51819 0.00000 0.00000 -0.00000 -0.00000 0.51819 D57 1.22659 0.00000 0.00001 -0.00001 -0.00000 1.22659 D58 -2.03001 0.00000 0.00000 -0.00001 -0.00000 -2.03001 D59 -0.22249 0.00000 0.00000 -0.00000 -0.00000 -0.22249 D60 -2.56454 0.00000 0.00000 -0.00000 -0.00000 -2.56454 D61 2.28300 0.00000 0.00000 0.00000 0.00000 2.28300 D62 -0.05905 0.00000 0.00000 0.00000 0.00000 -0.05905 D63 3.13257 0.00000 0.00000 -0.00000 0.00000 3.13257 D64 -0.20337 0.00000 0.00000 -0.00000 -0.00000 -0.20337 D65 -0.02615 0.00000 0.00000 0.00000 0.00000 -0.02615 D66 2.92110 -0.00000 -0.00000 -0.00000 -0.00000 2.92110 D67 -2.83580 -0.00000 0.00000 -0.00000 -0.00000 -2.83580 D68 0.48865 -0.00000 0.00000 -0.00000 -0.00000 0.48865 D69 0.49639 -0.00000 0.00000 -0.00000 -0.00000 0.49639 D70 -2.46235 -0.00000 0.00000 -0.00000 -0.00000 -2.46235 D71 -0.26150 0.00000 0.00000 0.00000 0.00000 -0.26150 D72 2.68490 -0.00000 -0.00000 0.00000 0.00000 2.68491 D73 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0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D110 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 0.00000 0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 -0.00000 -0.00000 -0.00000 -0.00000 0.00163 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 0.000021 0.000004 NO Predicted change in Energy=-2.035940D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695266 5.257331 7.294684 2 9 0 -1.100816 8.022630 3.890968 3 9 0 3.912773 9.708389 3.997485 4 8 0 3.114907 5.640135 4.848037 5 1 0 3.295276 5.419607 3.912557 6 7 0 5.250510 7.453943 0.932562 7 7 0 4.383848 6.031070 2.448333 8 7 0 4.972035 7.081513 3.069428 9 7 0 2.056580 7.510317 8.469265 10 7 0 -0.504551 9.396263 15.391913 11 6 0 4.574714 6.304210 1.169931 12 6 0 5.477671 7.916560 2.150290 13 6 0 4.954536 7.172646 4.519319 14 6 0 3.552127 6.930102 5.046571 15 6 0 2.440540 8.033168 4.940779 16 6 0 1.079867 7.561361 4.598036 17 6 0 0.133632 8.438793 4.214259 18 6 0 0.374048 9.858594 4.381600 19 6 0 1.662478 10.257964 4.341385 20 6 0 2.679057 9.399447 4.452125 21 6 0 3.098835 7.552783 6.298596 22 6 0 2.318435 6.883486 7.359219 23 6 0 1.041560 5.476952 8.864617 24 6 0 1.332560 6.725919 9.338971 25 6 0 0.939174 7.282750 10.647948 26 6 0 0.403031 6.470695 11.655016 27 6 0 0.027884 7.009349 12.875151 28 6 0 0.191244 8.379799 13.107617 29 6 0 0.732487 9.200507 12.112306 30 6 0 1.102122 8.651013 10.894689 31 6 0 -0.193566 8.942237 14.371040 32 1 0 4.213589 5.649998 0.389923 33 1 0 5.989135 8.831506 2.408622 34 1 0 0.850603 6.506680 4.674686 35 1 0 -0.454856 10.488559 4.698895 36 1 0 3.738269 8.328415 6.707343 37 1 0 0.478271 4.686895 9.339033 38 1 0 0.285125 5.404509 11.496190 39 1 0 -0.385053 6.373633 13.649974 40 1 0 0.859609 10.261537 12.294758 41 1 0 1.521856 9.280136 10.119013 42 1 0 5.338632 8.148618 4.802731 43 1 0 5.601552 6.395977 4.935138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200984 0.000000 3 F 5.966639 5.290483 0.000000 4 O 2.854471 4.936050 4.232106 0.000000 5 H 3.745017 5.108994 4.333839 0.977900 0.000000 6 N 7.611930 7.029574 4.033091 4.814732 4.103881 7 N 5.595915 6.010744 4.018017 2.742557 1.924273 8 N 5.649571 6.200012 2.980571 2.947871 2.506854 9 N 2.566346 5.585017 5.317310 4.210810 5.164205 10 N 9.356018 11.598023 12.224695 11.763600 12.729025 11 C 6.848342 6.524466 4.474557 4.012542 3.153012 12 C 6.916856 6.805711 3.011924 4.247659 3.755424 13 C 4.689768 6.146916 2.790622 2.416791 2.488865 14 C 3.361564 4.917206 2.991576 1.376442 1.906189 15 C 3.715047 3.693700 2.421495 2.487966 2.935730 16 C 3.599886 2.338395 3.604962 2.809804 3.156743 17 C 4.695681 1.342226 3.992590 4.137894 4.382066 18 C 5.603865 2.405558 3.562679 5.052254 5.334621 19 C 5.807700 3.582651 2.341821 4.867298 5.124414 20 C 5.119093 4.061769 1.350629 3.805146 4.063248 21 C 2.869024 4.863589 3.256416 2.400541 3.206588 22 C 1.742666 5.001769 4.671536 2.913130 3.869966 23 C 1.714717 5.983932 7.059596 4.523087 5.441086 24 C 2.543111 6.106023 6.639586 4.952189 5.916474 25 C 3.989784 7.096885 7.678195 6.408664 7.374823 26 C 4.706869 8.059187 9.024341 7.374216 8.331598 27 C 6.082051 9.111326 10.059332 8.708561 9.671154 28 C 6.767724 9.313625 9.930229 9.180100 10.146274 29 C 6.299608 8.505222 8.730550 8.433373 9.386106 30 C 4.982865 7.368848 7.522582 7.048312 8.000130 31 C 8.198843 10.559389 11.183008 10.608367 11.574144 32 H 7.360154 6.791877 5.438339 4.591512 3.647647 33 H 7.421971 7.288281 2.757660 4.939309 4.599973 34 H 3.023031 2.592365 4.481788 2.430643 2.781905 35 H 6.223094 2.674101 4.491862 6.022679 6.354218 36 H 3.735023 5.607336 3.046000 3.327529 4.058108 37 H 2.446597 6.580430 8.095885 5.294296 6.157843 38 H 4.434277 8.161789 9.376236 7.229186 8.159211 39 H 6.779644 9.923191 11.079823 9.500623 10.453338 40 H 7.123281 8.915136 8.858472 9.049717 9.981886 41 H 4.918320 6.873738 6.585817 6.600803 7.521223 42 H 5.276693 6.504896 2.261500 3.352535 3.523523 43 H 4.703514 6.975531 3.834481 2.600439 2.705157 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185735 6.622383 6.151584 0.000000 10 N 15.683309 14.239285 13.681911 7.618349 0.000000 11 C 1.354596 1.321116 2.090491 7.815112 15.415074 12 C 1.322300 2.200081 1.340816 7.197107 14.605379 13 C 3.609925 2.432666 1.452857 4.910625 12.367676 14 C 4.481516 2.872431 2.438885 3.779965 11.382648 15 C 4.929223 3.741273 3.288779 3.587619 10.943390 16 C 5.553513 4.228392 4.209022 3.992867 11.062776 17 C 6.158077 5.194224 5.153930 4.760764 11.236724 18 C 6.438796 5.870771 5.529508 5.005429 11.054984 19 C 5.688284 5.371790 4.760344 4.974362 11.293924 20 C 4.773330 4.274044 3.541527 4.482600 11.393609 21 C 5.782197 4.334904 3.762778 2.408298 9.953453 22 C 7.086918 5.395308 5.048080 1.301417 8.877357 23 C 9.194632 7.255800 7.183833 2.306760 7.768980 24 C 9.303121 7.567963 7.258057 1.376907 6.866136 25 C 10.630412 8.981435 8.587108 2.459074 5.390406 26 C 11.808296 10.040079 9.744804 3.736850 4.831879 27 C 13.042199 11.342398 10.981896 4.876312 3.509264 28 C 13.216859 11.692510 11.194050 5.074426 2.595252 29 C 12.183994 10.806024 10.209679 4.228678 3.510613 30 C 10.857536 9.432644 8.869852 2.845148 4.833406 31 C 14.575517 13.098800 12.564719 6.476458 1.159755 32 H 2.150321 2.100299 3.131170 8.566752 16.166479 33 H 2.149884 3.228152 2.129233 7.344516 14.527655 34 H 5.853203 4.203174 4.460211 4.106153 11.182356 35 H 7.479663 6.953222 6.611677 5.421525 10.748777 36 H 6.033215 4.881981 4.038734 2.569383 9.724380 37 H 10.054829 8.033809 8.076884 3.349518 7.731846 38 H 11.850970 9.952679 9.787226 4.090814 5.633324 39 H 13.952033 12.179349 11.880549 5.838953 3.490691 40 H 12.500484 11.281365 10.589207 4.861723 3.493137 41 H 10.081108 8.808335 8.150725 2.477874 5.650070 42 H 3.933008 3.307388 2.068199 4.962133 12.158543 43 H 4.154893 2.792876 2.084976 5.128219 12.475190 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057803 3.615144 1.517752 0.000000 15 C 4.665114 4.126087 2.690409 1.569577 0.000000 16 C 5.054334 5.045623 3.894914 2.590703 1.480374 17 C 5.792029 5.752518 4.993727 3.828186 2.452385 18 C 6.371347 5.898916 5.311699 4.372464 2.813406 19 C 5.845632 4.983851 4.515361 3.891366 2.431948 20 C 4.893548 3.915308 3.184487 2.685755 1.470507 21 C 5.480909 4.795794 2.598837 1.469956 1.583599 22 C 6.613142 6.179075 3.885573 2.621547 2.680584 23 C 8.507393 8.409100 6.088380 4.795004 4.887524 24 C 8.799012 8.383121 6.045438 4.836617 4.720234 25 C 10.198407 9.654526 7.327711 6.190905 5.948866 26 C 11.285728 10.871169 8.492768 7.334807 7.188445 27 C 12.577086 12.064240 9.701469 8.585641 8.356039 28 C 12.885311 12.174725 9.894698 8.853114 8.478015 29 C 11.953528 11.108874 8.921400 7.939126 7.463976 30 C 10.589491 9.805579 7.594209 6.569973 6.133689 31 C 14.281631 13.511539 11.255701 10.248152 9.833349 32 H 1.080193 3.135937 4.463112 4.874482 5.434473 33 H 3.149947 1.079563 2.877022 4.063634 4.431895 34 H 5.117940 5.456198 4.160518 2.759677 2.220106 35 H 7.433636 6.950212 6.347365 5.370234 3.804047 36 H 5.954829 4.895088 2.757274 2.179012 2.211791 37 H 9.280668 9.332887 7.031753 5.736358 5.864528 38 H 11.217918 10.982659 8.579419 7.389068 7.384381 39 H 13.429654 12.999804 10.607474 9.477847 9.305274 40 H 12.378377 11.390156 9.314887 8.419282 7.845124 41 H 9.912727 9.000465 6.897926 5.947632 5.404907 42 H 4.145196 2.666201 1.086450 2.176198 2.903674 43 H 3.903793 3.175358 1.093047 2.120813 3.559834 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770735 2.379688 1.349505 0.000000 20 C 2.440749 2.731049 2.351352 1.335196 0.000000 21 C 2.639736 3.731206 4.051679 3.634804 2.644964 22 C 3.101241 4.133172 4.636606 4.574352 3.861515 23 C 4.748678 5.587724 6.304110 6.610843 6.126781 24 C 4.820610 5.534802 5.942047 6.128626 5.730800 25 C 6.057958 6.586174 6.798636 7.010550 6.774646 26 C 7.172769 7.701353 8.023794 8.331795 8.101822 27 C 8.361939 8.778699 8.965403 9.276345 9.148151 28 C 8.594909 8.893740 8.852323 9.085090 9.063467 29 C 7.698814 7.957260 7.766941 7.897488 7.906143 30 C 6.390280 6.753603 6.663983 6.770679 6.674842 31 C 9.951887 10.174513 10.047428 10.284455 10.336628 32 H 5.584061 6.248918 6.956137 6.584494 5.737128 33 H 5.523379 6.140152 6.039599 4.948769 3.931295 34 H 1.082030 2.111658 3.398284 3.852578 3.429414 35 H 3.306665 2.186946 1.088400 2.159651 3.326932 36 H 3.479174 4.384183 4.366750 3.691859 2.712019 37 H 5.576874 6.360725 7.164739 7.577311 7.136769 38 H 7.271049 7.890269 8.394294 8.754677 8.444483 39 H 9.246312 9.672985 9.930959 10.292242 10.156021 40 H 8.159595 8.315281 7.938274 7.993795 8.096942 41 H 5.799200 6.123817 5.879624 5.861477 5.785064 42 H 4.303934 5.246192 5.267681 4.263366 2.959871 43 H 4.681601 5.881404 6.294674 5.548314 4.218425 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863529 3.588525 2.540012 1.475885 0.000000 26 C 6.093399 4.721550 3.030111 2.508631 1.400382 27 C 7.278540 5.973941 4.411368 3.779826 2.421907 28 C 7.449887 6.309356 5.210817 4.270904 2.795154 29 C 6.489517 5.520476 4.950543 3.764979 2.421746 30 C 5.130015 4.135592 3.768226 2.485830 1.399849 31 C 8.828071 7.727499 6.622268 5.706386 4.230651 32 H 6.306797 7.326950 9.050533 9.462737 10.891040 33 H 5.012072 6.463531 8.798375 8.610861 9.787096 34 H 2.964112 3.082731 4.318834 4.694241 6.024117 35 H 4.879195 5.269252 6.686457 6.235593 6.900128 36 H 1.085153 2.128072 4.478494 3.909078 4.945373 37 H 4.932031 3.482941 1.080072 2.210753 2.943494 38 H 6.288643 4.841100 2.739091 2.738036 2.162194 39 H 8.220136 6.866033 5.073353 4.653929 3.404737 40 H 6.950211 6.156212 5.889926 4.632596 3.404626 41 H 4.479531 3.740980 4.033411 2.677372 2.146821 42 H 2.758500 4.154248 6.488570 6.216925 7.366920 43 H 3.075843 4.110072 6.089248 6.142223 7.427000 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412594 2.787701 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920412 13.238161 13.615096 12.733360 11.359465 33 H 11.057748 12.182160 12.177360 11.042192 9.794326 34 H 6.994756 8.256947 8.663582 7.911312 6.584062 35 H 8.078788 8.898827 8.693154 7.617580 6.647452 36 H 6.249352 7.317701 7.317618 6.245710 4.958549 37 H 2.924274 4.254500 5.284142 5.303618 4.303893 38 H 1.084380 2.131482 3.384946 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609842 9.729643 9.773443 8.703616 7.437229 43 H 8.496291 9.720382 9.999820 9.115094 7.800405 31 32 33 34 35 31 C 0.000000 32 H 15.024430 0.000000 33 H 13.466161 4.165298 0.000000 34 H 10.051940 5.513871 6.078188 0.000000 35 H 9.798458 7.985818 7.036775 4.190486 0.000000 36 H 8.635297 6.878201 4.878371 3.973541 5.126635 37 H 6.624228 9.745088 9.776401 5.020596 7.487384 38 H 4.583604 11.783135 11.263389 6.933070 8.520467 39 H 2.674758 14.053474 13.154445 9.060924 9.851869 40 H 2.675944 13.200021 11.229101 8.494970 7.712100 41 H 4.597454 10.727466 8.922330 6.146815 5.894519 42 H 11.080956 5.194392 2.573179 4.780665 6.249049 43 H 11.362354 4.810603 3.530624 4.759370 7.313352 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588360 2.281579 0.000000 39 H 8.308013 4.708994 2.455020 0.000000 40 H 6.575929 6.321263 4.955649 4.301348 0.000000 41 H 4.178247 4.774443 4.294951 4.954973 2.477011 42 H 2.494201 7.495644 8.824424 10.685731 8.980898 43 H 3.216653 6.968735 8.502635 10.572999 9.570401 41 42 43 41 H 0.000000 42 H 6.641608 0.000000 43 H 7.199643 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248745 0.0642518 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8915469553 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8574298640 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000044 -0.000030 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2296. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3160 2977. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2296. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2553 1770. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001523 -0.000000261 -0.000000014 2 9 -0.000000234 -0.000002266 -0.000000165 3 9 -0.000001244 0.000001067 -0.000000058 4 8 0.000001323 0.000000580 0.000000142 5 1 0.000001561 0.000000555 0.000000087 6 7 0.000000205 0.000001716 0.000000075 7 7 0.000001361 0.000001260 0.000000132 8 7 0.000000407 0.000001704 0.000000330 9 7 0.000000025 -0.000000085 -0.000000020 10 7 -0.000001474 -0.000001358 -0.000000030 11 6 0.000000995 0.000001332 -0.000000009 12 6 -0.000000111 0.000002022 0.000000102 13 6 0.000000371 0.000001736 0.000000104 14 6 0.000000430 0.000001018 0.000000013 15 6 -0.000000233 -0.000000250 -0.000000044 16 6 0.000000018 -0.000000707 -0.000000046 17 6 -0.000000233 -0.000001549 -0.000000040 18 6 -0.000001593 -0.000001207 -0.000000153 19 6 -0.000001883 -0.000000395 -0.000000078 20 6 -0.000000868 0.000000193 0.000000005 21 6 0.000000013 0.000000577 -0.000000002 22 6 0.000000409 0.000000179 0.000000091 23 6 0.000001294 -0.000000660 0.000000064 24 6 0.000000527 -0.000000340 0.000000026 25 6 0.000000091 -0.000000693 -0.000000035 26 6 0.000000609 -0.000000955 0.000000007 27 6 0.000000268 -0.000001051 0.000000022 28 6 -0.000000752 -0.000000934 0.000000051 29 6 -0.000001342 -0.000000794 -0.000000063 30 6 -0.000000878 -0.000000476 -0.000000030 31 6 -0.000001032 -0.000001418 -0.000000555 32 1 0.000001519 0.000001059 0.000000166 33 1 -0.000000712 0.000002374 0.000000086 34 1 0.000000812 -0.000000863 -0.000000022 35 1 -0.000001770 -0.000001852 -0.000000206 36 1 -0.000000458 0.000001012 0.000000056 37 1 0.000001810 -0.000001038 0.000000083 38 1 0.000001338 -0.000001058 0.000000055 39 1 0.000000660 -0.000001412 -0.000000031 40 1 -0.000001984 -0.000000660 -0.000000199 41 1 -0.000001289 -0.000000282 -0.000000118 42 1 -0.000000317 0.000001973 0.000000081 43 1 0.000000836 0.000002208 0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002374 RMS 0.000000924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000395 RMS 0.000000088 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 32 33 44 78 DE= 1.50D-11 DEPred=-2.04D-11 R=-7.37D-01 Trust test=-7.37D-01 RLast= 9.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00183 0.00201 0.00318 0.00371 0.00862 Eigenvalues --- 0.01092 0.01340 0.01502 0.01576 0.01766 Eigenvalues --- 0.01838 0.01894 0.01952 0.02011 0.02073 Eigenvalues --- 0.02101 0.02111 0.02150 0.02161 0.02180 Eigenvalues --- 0.02201 0.02213 0.02228 0.02255 0.02401 Eigenvalues --- 0.02415 0.02522 0.02562 0.02580 0.02636 Eigenvalues --- 0.02837 0.03568 0.04232 0.05091 0.05486 Eigenvalues --- 0.05721 0.05876 0.06509 0.06887 0.07082 Eigenvalues --- 0.07397 0.08175 0.09208 0.10008 0.12153 Eigenvalues --- 0.12882 0.14154 0.15507 0.15792 0.15853 Eigenvalues --- 0.15933 0.15978 0.16002 0.16008 0.16131 Eigenvalues --- 0.16441 0.17396 0.18455 0.19409 0.20371 Eigenvalues --- 0.21976 0.22322 0.22877 0.23227 0.23696 Eigenvalues --- 0.23859 0.24181 0.24357 0.24671 0.24873 Eigenvalues --- 0.25069 0.25250 0.25945 0.26464 0.27890 Eigenvalues --- 0.29584 0.29959 0.30451 0.30815 0.31996 Eigenvalues --- 0.33181 0.34154 0.34371 0.34848 0.34944 Eigenvalues --- 0.34992 0.35250 0.35294 0.35372 0.35422 Eigenvalues --- 0.35434 0.35458 0.35570 0.35713 0.35815 Eigenvalues --- 0.36101 0.36206 0.36853 0.40218 0.42161 Eigenvalues --- 0.42524 0.43540 0.44006 0.45819 0.46468 Eigenvalues --- 0.46597 0.47986 0.48033 0.49121 0.49499 Eigenvalues --- 0.50494 0.50776 0.51467 0.52262 0.53708 Eigenvalues --- 0.54063 0.56332 0.56405 0.57834 0.60086 Eigenvalues --- 0.64123 0.68433 1.28442 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-1.88923830D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83092106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008723 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 0.00000 -0.00000 -0.00000 3.29316 R2 3.24034 0.00000 0.00000 0.00000 0.00000 3.24035 R3 2.53644 0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 -0.00000 0.00000 -0.00000 -0.00000 2.55981 R8 2.49879 0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 -0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 -0.00000 0.00000 0.00000 0.00000 2.45932 R14 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 -0.00000 0.00000 0.00000 0.00000 2.04127 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 -0.00000 0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 -0.00000 0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 -0.00000 0.00000 -0.00000 -0.00000 2.96607 R22 2.77781 -0.00000 0.00000 0.00000 0.00000 2.77781 R23 2.79750 -0.00000 0.00000 0.00000 0.00000 2.79750 R24 2.77886 0.00000 0.00000 0.00000 0.00000 2.77886 R25 2.99257 -0.00000 0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 -0.00000 0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 -0.00000 0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R29 2.55020 -0.00000 0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 0.00000 0.00000 -0.00000 -0.00000 2.52315 R32 2.79137 -0.00000 0.00000 -0.00000 -0.00000 2.79136 R33 2.05064 0.00000 0.00000 0.00000 0.00000 2.05064 R34 2.58389 0.00000 0.00000 -0.00000 -0.00000 2.58389 R35 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R36 2.78902 -0.00000 0.00000 -0.00000 -0.00000 2.78902 R37 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R38 2.64533 0.00000 0.00000 0.00000 0.00000 2.64533 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R41 2.64485 -0.00000 0.00000 0.00000 0.00000 2.64485 R42 2.04842 -0.00000 0.00000 0.00000 0.00000 2.04842 R43 2.64369 -0.00000 0.00000 0.00000 0.00000 2.64369 R44 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 R47 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.55370 -0.00000 0.00000 0.00000 0.00000 1.55370 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86580 A3 1.79392 0.00000 0.00000 0.00000 0.00000 1.79392 A4 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A5 1.90961 -0.00000 0.00000 -0.00000 -0.00000 1.90961 A6 2.09550 -0.00000 0.00000 0.00000 0.00000 2.09550 A7 2.27783 0.00000 0.00000 0.00000 0.00000 2.27783 A8 1.94999 0.00000 0.00000 -0.00000 -0.00000 1.94999 A9 2.00108 -0.00000 0.00000 -0.00000 -0.00000 2.00107 A10 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A11 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A12 1.92690 0.00000 0.00000 -0.00000 -0.00000 1.92689 A13 2.21214 0.00000 0.00000 -0.00000 -0.00000 2.21214 A14 2.14415 -0.00000 0.00000 0.00000 0.00000 2.14415 A15 1.92601 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A16 1.88853 0.00000 0.00000 0.00000 0.00000 1.88853 A17 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A18 1.96016 -0.00000 0.00000 -0.00000 -0.00000 1.96016 A19 1.87680 0.00000 0.00000 0.00000 0.00000 1.87680 A20 1.90688 -0.00000 0.00000 -0.00000 -0.00000 1.90688 A21 1.97487 0.00000 0.00000 0.00000 0.00000 1.97487 A22 2.00859 0.00000 0.00000 -0.00000 -0.00000 2.00859 A23 2.00633 0.00000 0.00000 -0.00000 -0.00000 2.00633 A24 2.11608 -0.00000 0.00000 0.00000 0.00000 2.11609 A25 2.10962 -0.00000 0.00000 -0.00000 -0.00000 2.10962 A26 2.02926 0.00000 0.00000 0.00000 0.00000 2.02926 A27 2.16578 -0.00000 0.00000 0.00000 0.00000 2.16578 A28 1.94794 -0.00000 0.00000 -0.00000 -0.00000 1.94794 A29 2.07592 0.00000 0.00000 -0.00000 -0.00000 2.07592 A30 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A31 2.09936 0.00000 0.00000 -0.00000 -0.00000 2.09936 A32 2.08174 0.00000 0.00000 -0.00000 -0.00000 2.08174 A33 2.10196 -0.00000 0.00000 0.00000 0.00000 2.10196 A34 2.10946 0.00000 0.00000 0.00000 0.00000 2.10946 A35 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A36 2.08154 0.00000 0.00000 -0.00000 -0.00000 2.08154 A37 2.03167 -0.00000 0.00000 -0.00000 -0.00000 2.03166 A38 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 A39 2.17064 -0.00000 0.00000 0.00000 0.00000 2.17064 A40 2.13431 0.00000 0.00000 0.00001 0.00001 2.13431 A41 2.06297 0.00000 0.00000 0.00000 0.00000 2.06298 A42 2.11820 0.00000 0.00000 0.00000 0.00000 2.11820 A43 2.09611 -0.00000 0.00000 -0.00001 -0.00001 2.09610 A44 2.19267 0.00000 0.00000 0.00000 0.00000 2.19267 A45 2.02851 -0.00000 0.00000 -0.00000 -0.00000 2.02851 A46 2.13351 0.00000 0.00000 -0.00000 -0.00000 2.13351 A47 1.92954 -0.00000 0.00000 0.00000 0.00000 1.92954 A48 1.94413 -0.00000 0.00000 0.00000 0.00000 1.94413 A49 1.99225 0.00000 0.00000 0.00000 0.00000 1.99225 A50 2.19586 0.00000 0.00000 -0.00000 -0.00000 2.19586 A51 2.09498 -0.00000 0.00000 0.00000 0.00000 2.09498 A52 1.93209 -0.00000 0.00000 -0.00000 -0.00000 1.93209 A53 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A54 2.24820 0.00000 0.00000 -0.00000 -0.00000 2.24820 A55 1.99670 -0.00000 0.00000 0.00000 0.00000 1.99670 A56 2.07765 -0.00000 0.00000 0.00000 0.00000 2.07765 A57 2.20879 0.00000 0.00000 -0.00000 -0.00000 2.20879 A58 2.11891 0.00000 0.00000 -0.00000 -0.00000 2.11891 A59 2.08757 -0.00000 0.00000 0.00000 0.00000 2.08757 A60 2.07671 -0.00000 0.00000 0.00000 0.00000 2.07671 A61 2.10775 -0.00000 0.00000 -0.00000 -0.00000 2.10775 A62 2.10186 0.00000 0.00000 -0.00000 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0.00000 -0.00001 -0.00001 3.12197 D5 -0.84940 0.00000 0.00000 0.00003 0.00003 -0.84937 D6 1.68805 -0.00000 0.00000 0.00003 0.00003 1.68808 D7 2.91111 0.00000 0.00000 0.00003 0.00003 2.91114 D8 -0.00816 0.00000 0.00000 -0.00000 -0.00000 -0.00816 D9 3.13412 0.00000 0.00000 0.00000 0.00000 3.13412 D10 0.00732 -0.00000 0.00000 0.00000 0.00000 0.00732 D11 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13051 D12 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 D13 3.11970 0.00000 0.00000 -0.00000 -0.00000 3.11970 D14 0.00553 -0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.13673 -0.00000 0.00000 -0.00000 -0.00000 -3.13673 D16 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D17 3.13351 -0.00000 0.00000 -0.00000 -0.00000 3.13350 D18 -3.12184 -0.00000 0.00000 0.00000 0.00000 -3.12184 D19 0.01617 -0.00000 0.00000 -0.00000 -0.00000 0.01617 D20 -0.84256 -0.00000 0.00000 -0.00003 -0.00003 -0.84259 D21 -2.99357 -0.00000 0.00000 -0.00003 -0.00003 -2.99360 D22 1.21627 -0.00000 0.00000 -0.00003 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-2.02999 D59 -0.22249 0.00000 0.00000 0.00001 0.00001 -0.22248 D60 -2.56454 0.00000 0.00000 0.00000 0.00000 -2.56454 D61 2.28300 0.00000 0.00000 -0.00001 -0.00001 2.28299 D62 -0.05905 0.00000 0.00000 -0.00001 -0.00001 -0.05906 D63 3.13257 -0.00000 0.00000 -0.00000 -0.00000 3.13257 D64 -0.20337 -0.00000 0.00000 0.00000 0.00000 -0.20337 D65 -0.02615 -0.00000 0.00000 -0.00000 -0.00000 -0.02615 D66 2.92110 -0.00000 0.00000 -0.00000 -0.00000 2.92110 D67 -2.83580 0.00000 0.00000 0.00001 0.00001 -2.83579 D68 0.48865 0.00000 0.00000 0.00001 0.00001 0.48866 D69 0.49639 0.00000 0.00000 0.00000 0.00000 0.49639 D70 -2.46235 0.00000 0.00000 0.00000 0.00000 -2.46235 D71 -0.26150 0.00000 0.00000 -0.00000 -0.00000 -0.26150 D72 2.68491 0.00000 0.00000 -0.00000 -0.00000 2.68490 D73 2.76703 0.00000 0.00000 -0.00001 -0.00001 2.76702 D74 -0.25584 -0.00000 0.00000 -0.00000 -0.00000 -0.25585 D75 -0.07128 0.00000 0.00000 0.00004 0.00004 -0.07124 D76 3.05462 -0.00000 0.00000 0.00003 0.00003 3.05465 D77 1.26039 0.00000 0.00000 0.00004 0.00004 1.26043 D78 -1.89690 0.00000 0.00000 0.00003 0.00003 -1.89687 D79 -2.68654 0.00000 0.00000 0.00004 0.00004 -2.68649 D80 0.43936 0.00000 0.00000 0.00003 0.00003 0.43939 D81 0.00837 -0.00000 0.00000 0.00000 0.00000 0.00837 D82 3.13965 0.00000 0.00000 -0.00000 -0.00000 3.13965 D83 -3.12118 -0.00000 0.00000 0.00001 0.00001 -3.12117 D84 0.01010 0.00000 0.00000 0.00001 0.00001 0.01011 D85 -2.95286 0.00000 0.00000 0.00011 0.00011 -2.95275 D86 0.18925 0.00000 0.00000 0.00011 0.00011 0.18936 D87 0.19947 0.00000 0.00000 0.00011 0.00011 0.19958 D88 -2.94160 0.00000 0.00000 0.00011 0.00011 -2.94149 D89 -3.13220 -0.00000 0.00000 0.00000 0.00000 -3.13220 D90 0.02199 0.00000 0.00000 0.00001 0.00001 0.02200 D91 0.00888 -0.00000 0.00000 0.00000 0.00000 0.00888 D92 -3.12012 0.00000 0.00000 0.00001 0.00001 -3.12012 D93 3.13416 0.00000 0.00000 -0.00000 -0.00000 3.13415 D94 -0.00643 0.00000 0.00000 -0.00000 -0.00000 -0.00644 D95 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D96 3.13567 0.00000 0.00000 -0.00000 -0.00000 3.13566 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D99 3.12443 -0.00000 0.00000 -0.00001 -0.00001 3.12442 D100 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D101 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.13954 -0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D104 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D105 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00091 0.00000 0.00000 0.00000 0.00000 0.00092 D110 3.14149 0.00000 0.00000 0.00000 0.00000 3.14150 D111 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 0.00000 0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000517 0.000006 NO RMS Displacement 0.000087 0.000004 NO Predicted change in Energy=-1.066017D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695286 5.257318 7.294685 2 9 0 -1.100812 8.022748 3.891040 3 9 0 3.912814 9.708385 3.997483 4 8 0 3.114875 5.640136 4.848015 5 1 0 3.295255 5.419602 3.912539 6 7 0 5.250484 7.453909 0.932545 7 7 0 4.383854 6.031025 2.448321 8 7 0 4.972029 7.081477 3.069413 9 7 0 2.056580 7.510313 8.469254 10 7 0 -0.504611 9.396261 15.391881 11 6 0 4.574707 6.304166 1.169917 12 6 0 5.477647 7.916532 2.150271 13 6 0 4.954537 7.172610 4.519304 14 6 0 3.552126 6.930091 5.046560 15 6 0 2.440564 8.033181 4.940788 16 6 0 1.079874 7.561412 4.598057 17 6 0 0.133650 8.438874 4.214321 18 6 0 0.374103 9.858666 4.381693 19 6 0 1.662541 10.258004 4.341457 20 6 0 2.679105 9.399464 4.452154 21 6 0 3.098856 7.552767 6.298595 22 6 0 2.318445 6.883477 7.359214 23 6 0 1.041573 5.476942 8.864615 24 6 0 1.332563 6.725914 9.338962 25 6 0 0.939167 7.282747 10.647935 26 6 0 0.403151 6.470667 11.655049 27 6 0 0.027991 7.009321 12.875180 28 6 0 0.191208 8.379798 13.107593 29 6 0 0.732324 9.200531 12.112234 30 6 0 1.101975 8.651037 10.894623 31 6 0 -0.193615 8.942236 14.371011 32 1 0 4.213588 5.649947 0.389911 33 1 0 5.989098 8.831486 2.408598 34 1 0 0.850589 6.506734 4.674687 35 1 0 -0.454778 10.488644 4.699023 36 1 0 3.738312 8.328379 6.707348 37 1 0 0.478282 4.686887 9.339033 38 1 0 0.285364 5.404462 11.496264 39 1 0 -0.384844 6.373585 13.650042 40 1 0 0.859336 10.261581 12.294644 41 1 0 1.521614 9.280179 10.118909 42 1 0 5.338651 8.148576 4.802716 43 1 0 5.601543 6.395930 4.935119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201016 0.000000 3 F 5.966655 5.290478 0.000000 4 O 2.854466 4.936057 4.232110 0.000000 5 H 3.745017 5.109036 4.333850 0.977900 0.000000 6 N 7.611916 7.029597 4.033097 4.814717 4.103862 7 N 5.595915 6.010821 4.018054 2.742560 1.924271 8 N 5.649560 6.200037 2.980586 2.947865 2.506843 9 N 2.566346 5.584958 5.317317 4.210810 5.164208 10 N 9.356013 11.597902 12.224703 11.763599 12.729026 11 C 6.848339 6.524535 4.474589 4.012537 3.153003 12 C 6.916840 6.805710 3.011915 4.247645 3.755407 13 C 4.689755 6.146927 2.790634 2.416792 2.488859 14 C 3.361561 4.917211 2.991583 1.376442 1.906192 15 C 3.715062 3.693701 2.421498 2.487964 2.935743 16 C 3.599914 2.338396 3.604959 2.809806 3.156771 17 C 4.695705 1.342226 3.992587 4.137899 4.382103 18 C 5.603879 2.405558 3.562679 5.052255 5.334654 19 C 5.807709 3.582648 2.341822 4.867297 5.124438 20 C 5.119107 4.061769 1.350628 3.805147 4.063266 21 C 2.869023 4.863581 3.256429 2.400541 3.206592 22 C 1.742666 5.001749 4.671547 2.913128 3.869969 23 C 1.714717 5.983928 7.059611 4.523084 5.441087 24 C 2.543110 6.105976 6.639595 4.952187 5.916475 25 C 3.989783 7.096812 7.678203 6.408662 7.374824 26 C 4.706868 8.059200 9.024348 7.374208 8.331595 27 C 6.082049 9.111312 10.059339 8.708554 9.671152 28 C 6.767720 9.313519 9.930236 9.180098 10.146275 29 C 6.299604 8.505033 8.730556 8.433376 9.386109 30 C 4.982860 7.368663 7.522588 7.048316 8.000134 31 C 8.198839 10.559274 11.183015 10.608366 11.574144 32 H 7.360156 6.791976 5.438379 4.591509 3.647643 33 H 7.421951 7.288245 2.757619 4.939294 4.599955 34 H 3.023069 2.592367 4.481785 2.430643 2.781927 35 H 6.223103 2.674105 4.491862 6.022678 6.354250 36 H 3.735015 5.607328 3.046019 3.327528 4.058108 37 H 2.446599 6.580436 8.095901 5.294294 6.157845 38 H 4.434276 8.161884 9.376240 7.229170 8.159202 39 H 6.779643 9.923229 11.079831 9.500614 10.453334 40 H 7.123276 8.914882 8.858478 9.049724 9.981892 41 H 4.918314 6.873472 6.585823 6.600812 7.521230 42 H 5.276684 6.504896 2.261507 3.352536 3.523518 43 H 4.703491 6.975543 3.834491 2.600447 2.705152 6 7 8 9 10 6 N 0.000000 7 N 2.252382 0.000000 8 N 2.186881 1.354679 0.000000 9 N 8.185731 6.622396 6.151587 0.000000 10 N 15.683311 14.239299 13.681923 7.618350 0.000000 11 C 1.354595 1.321116 2.090494 7.815119 15.415083 12 C 1.322301 2.200080 1.340816 7.197101 14.605384 13 C 3.609924 2.432666 1.452857 4.910632 12.367694 14 C 4.481509 2.872445 2.438883 3.779967 11.382652 15 C 4.929221 3.741310 3.288783 3.587605 10.943372 16 C 5.553515 4.228444 4.209033 3.992835 11.062725 17 C 6.158100 5.194298 5.153954 4.760707 11.236628 18 C 6.438833 5.870850 5.529537 5.005362 11.054872 19 C 5.688318 5.371858 4.760370 4.974312 11.293848 20 C 4.773345 4.274097 3.541544 4.482580 11.393580 21 C 5.782194 4.334920 3.762779 2.408298 9.953456 22 C 7.086912 5.395318 5.048079 1.301417 8.877357 23 C 9.194622 7.255803 7.183828 2.306761 7.768974 24 C 9.303114 7.567971 7.258056 1.376907 6.866134 25 C 10.630407 8.981444 8.587111 2.459074 5.390404 26 C 11.808281 10.040076 9.744787 3.736841 4.831878 27 C 13.042187 11.342399 10.981885 4.876305 3.509264 28 C 13.216858 11.692523 11.194058 5.074426 2.595252 29 C 12.184002 10.806047 10.209706 4.228687 3.510613 30 C 10.857543 9.432667 8.869878 2.845160 4.833406 31 C 14.575517 13.098813 12.564729 6.476459 1.159755 32 H 2.150322 2.100301 3.131173 8.566763 16.166489 33 H 2.149884 3.228153 2.129234 7.344505 14.527659 34 H 5.853191 4.203209 4.460213 4.106133 11.182316 35 H 7.479705 6.953301 6.611705 5.421440 10.748627 36 H 6.033217 4.881994 4.038736 2.569391 9.724396 37 H 10.054818 8.033811 8.076878 3.349518 7.731834 38 H 11.850942 9.952662 9.787187 4.090795 5.633325 39 H 13.952016 12.179343 11.880526 5.838944 3.490690 40 H 12.500500 11.281397 10.589249 4.861737 3.493137 41 H 10.081122 8.808368 8.150770 2.477898 5.650070 42 H 3.933009 3.307390 2.068199 4.962144 12.158571 43 H 4.154896 2.792863 2.084975 5.128228 12.475214 11 12 13 14 15 11 C 0.000000 12 C 2.091918 0.000000 13 C 3.480928 2.537593 0.000000 14 C 4.057809 3.615133 1.517752 0.000000 15 C 4.665140 4.126071 2.690407 1.569574 0.000000 16 C 5.054372 5.045610 3.894918 2.590705 1.480374 17 C 5.792095 5.752516 4.993735 3.828188 2.452385 18 C 6.371425 5.898923 5.311705 4.372463 2.813405 19 C 5.845701 4.983856 4.515365 3.891362 2.431945 20 C 4.893594 3.915302 3.184491 2.685756 1.470508 21 C 5.480920 4.795786 2.598836 1.469956 1.583599 22 C 6.613147 6.179065 3.885572 2.621547 2.680581 23 C 8.507392 8.409088 6.088375 4.795004 4.887530 24 C 8.799015 8.383112 6.045439 4.836617 4.720227 25 C 10.198412 9.654521 7.327718 6.190906 5.948854 26 C 11.285726 10.871147 8.492744 7.334797 7.188449 27 C 12.577085 12.064223 9.701453 8.585634 8.356039 28 C 12.885318 12.174726 9.894712 8.853116 8.477998 29 C 11.953541 11.108891 8.921442 7.939139 7.463942 30 C 10.589503 9.805595 7.594252 6.569987 6.133654 31 C 14.281639 13.511542 11.255718 10.248156 9.833330 32 H 1.080193 3.135940 4.463115 4.874493 5.434510 33 H 3.149949 1.079563 2.877024 4.063616 4.431859 34 H 5.117959 5.456177 4.160520 2.759678 2.220106 35 H 7.433719 6.950221 6.347367 5.370229 3.804045 36 H 5.954842 4.895084 2.757271 2.179011 2.211792 37 H 9.280665 9.332875 7.031747 5.736359 5.864537 38 H 11.217905 10.982618 8.579365 7.389044 7.384397 39 H 13.429650 12.999778 10.607442 9.477834 9.305283 40 H 12.378396 11.390187 9.314952 8.419304 7.845078 41 H 9.912745 9.000496 6.897999 5.947657 5.404851 42 H 4.145200 2.666201 1.086450 2.176197 2.903668 43 H 3.903788 3.175368 1.093046 2.120815 3.559833 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770731 2.379685 1.349505 0.000000 20 C 2.440750 2.731050 2.351354 1.335195 0.000000 21 C 2.639734 3.731197 4.051662 3.634790 2.644962 22 C 3.101232 4.133151 4.636577 4.574330 3.861510 23 C 4.748684 5.587718 6.304095 6.610833 6.126786 24 C 4.820590 5.534760 5.941994 6.128588 5.730788 25 C 6.057926 6.586112 6.798562 7.010498 6.774627 26 C 7.172783 7.701357 8.023783 8.331783 8.101822 27 C 8.361939 8.778682 8.965372 9.276321 9.148145 28 C 8.594863 8.893654 8.852222 9.085021 9.063441 29 C 7.698724 7.957107 7.766771 7.897374 7.906096 30 C 6.390188 6.753450 6.663814 6.770565 6.674795 31 C 9.951838 10.174420 10.047319 10.284382 10.336600 32 H 5.584116 6.249009 6.956241 6.584584 5.737189 33 H 5.523342 6.140118 6.039568 4.948737 3.931256 34 H 1.082030 2.111659 3.398284 3.852575 3.429414 35 H 3.306666 2.186947 1.088400 2.159650 3.326933 36 H 3.479172 4.384173 4.366733 3.691844 2.712018 37 H 5.576886 6.360727 7.164731 7.577307 7.136777 38 H 7.271103 7.890334 8.394340 8.754699 8.444497 39 H 9.246338 9.673008 9.930966 10.292242 10.156026 40 H 8.159473 8.315076 7.938047 7.993643 8.096879 41 H 5.799061 6.123593 5.879378 5.861310 5.784992 42 H 4.303932 5.246190 5.267676 4.263359 2.959865 43 H 4.681608 5.881413 6.294677 5.548314 4.218426 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889206 2.423835 0.000000 24 C 3.612105 2.217249 1.367337 0.000000 25 C 4.863530 3.588525 2.540010 1.475884 0.000000 26 C 6.093387 4.721542 3.030114 2.508629 1.400381 27 C 7.278531 5.973935 4.411368 3.779824 2.421906 28 C 7.449889 6.309356 5.210811 4.270902 2.795153 29 C 6.489530 5.520482 4.950534 3.764978 2.421745 30 C 5.130029 4.135599 3.768217 2.485830 1.399849 31 C 8.828074 7.727499 6.622262 5.706384 4.230649 32 H 6.306814 7.326960 9.050537 9.462744 10.891047 33 H 5.012056 6.463516 8.798360 8.610848 9.787087 34 H 2.964114 3.082730 4.318848 4.694231 6.024096 35 H 4.879172 5.269213 6.686432 6.235523 6.900029 36 H 1.085153 2.128073 4.478493 3.909081 4.945380 37 H 4.932032 3.482943 1.080072 2.210753 2.943490 38 H 6.288618 4.841084 2.739103 2.738032 2.162193 39 H 8.220122 6.866024 5.073357 4.653927 3.404736 40 H 6.950232 6.156222 5.889914 4.632596 3.404626 41 H 4.479559 3.740995 4.033399 2.677373 2.146821 42 H 2.758500 4.154251 6.488569 6.216931 7.366933 43 H 3.075838 4.110069 6.089237 6.142224 7.427009 26 27 28 29 30 26 C 0.000000 27 C 1.385501 0.000000 28 C 2.408233 1.399594 0.000000 29 C 2.787388 2.424784 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386060 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721374 32 H 11.920417 13.238167 13.615104 12.733369 11.359473 33 H 11.057718 12.182136 12.177358 11.042211 9.794343 34 H 6.994781 8.256958 8.663547 7.911235 6.583983 35 H 8.078767 8.898781 8.693018 7.617357 6.647235 36 H 6.249332 7.317688 7.317631 6.245751 4.958594 37 H 2.924286 4.254504 5.284132 5.303600 4.303875 38 H 1.084380 2.131484 3.384948 3.871607 3.401335 39 H 2.147175 1.083975 2.156612 3.406544 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391761 3.871012 3.393065 2.145382 1.083350 42 H 8.609821 9.729630 9.773465 8.703672 7.437286 43 H 8.496253 9.720355 9.999839 9.115155 7.800468 31 32 33 34 35 31 C 0.000000 32 H 15.024439 0.000000 33 H 13.466163 4.165300 0.000000 34 H 10.051902 5.513905 6.078150 0.000000 35 H 9.798312 7.985930 7.036744 4.190487 0.000000 36 H 8.635312 6.878219 4.878361 3.973544 5.126609 37 H 6.624217 9.745090 9.776386 5.020616 7.487367 38 H 4.583605 11.783136 11.263337 6.933138 8.520517 39 H 2.674758 14.053480 13.154409 9.060962 9.851869 40 H 2.675944 13.200032 11.229139 8.494864 7.711803 41 H 4.597454 10.727475 8.922368 6.146693 5.894207 42 H 11.080981 5.194396 2.573179 4.780663 6.249039 43 H 11.362376 4.810595 3.530644 4.759377 7.313349 36 37 38 39 40 36 H 0.000000 37 H 5.551039 0.000000 38 H 6.588313 2.281618 0.000000 39 H 8.307987 4.709007 2.455023 0.000000 40 H 6.575991 6.321239 4.955650 4.301348 0.000000 41 H 4.178329 4.774419 4.294951 4.954973 2.477011 42 H 2.494200 7.495642 8.824368 10.685699 8.980983 43 H 3.216642 6.968722 8.502552 10.572947 9.570496 41 42 43 41 H 0.000000 42 H 6.641703 0.000000 43 H 7.199750 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248753 0.0642522 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8919380702 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8578209616 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000090 0.000074 -0.000047 Rot= 1.000000 -0.000002 0.000001 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 102. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3339 1232. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 102. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2254 2163. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 5 cycles NFock= 5 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 0.000001261 -0.000000716 0.000000095 2 9 -0.000000045 -0.000002272 0.000000096 3 9 -0.000000904 0.000000920 -0.000000070 4 8 0.000001770 0.000000469 -0.000000252 5 1 0.000001403 0.000000737 0.000000374 6 7 0.000000890 0.000002759 -0.000000446 7 7 0.000000545 0.000000797 0.000000804 8 7 0.000000820 0.000001391 -0.000000787 9 7 0.000000191 0.000000129 0.000000259 10 7 -0.000001540 -0.000001272 0.000000016 11 6 0.000001545 0.000001997 0.000001599 12 6 -0.000000505 0.000001411 -0.000000791 13 6 0.000000064 0.000001854 -0.000000180 14 6 -0.000000069 0.000000022 0.000000577 15 6 0.000000277 0.000000982 0.000000053 16 6 -0.000000000 -0.000000774 0.000000025 17 6 -0.000000684 -0.000001928 -0.000000424 18 6 -0.000001226 -0.000000728 -0.000000154 19 6 -0.000001596 -0.000000193 -0.000000182 20 6 -0.000001915 -0.000000334 0.000000042 21 6 0.000000282 0.000000702 -0.000000246 22 6 0.000000407 0.000000061 0.000000254 23 6 0.000001608 -0.000000641 -0.000000168 24 6 0.000000379 -0.000000481 0.000000045 25 6 0.000000024 -0.000000499 -0.000000152 26 6 0.000000707 -0.000001087 -0.000000215 27 6 0.000000039 -0.000000922 0.000000314 28 6 -0.000000723 -0.000001148 -0.000000145 29 6 -0.000001219 -0.000000506 0.000000111 30 6 -0.000000855 -0.000000844 -0.000000187 31 6 -0.000001083 -0.000001450 -0.000000315 32 1 0.000001443 0.000001176 0.000000287 33 1 -0.000000668 0.000002129 0.000000080 34 1 0.000000822 -0.000001018 -0.000000056 35 1 -0.000001859 -0.000001973 -0.000000207 36 1 -0.000000704 0.000001133 0.000000068 37 1 0.000001891 -0.000000877 0.000000003 38 1 0.000001272 -0.000000935 0.000000031 39 1 0.000000547 -0.000001304 -0.000000104 40 1 -0.000001917 -0.000000750 -0.000000120 41 1 -0.000001148 -0.000000313 -0.000000132 42 1 -0.000000284 0.000002128 0.000000026 43 1 0.000000758 0.000002162 0.000000175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002759 RMS 0.000000973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001194 RMS 0.000000214 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 33 41 44 79 DE= 6.96D-11 DEPred=-1.07D-10 R=-6.53D-01 Trust test=-6.53D-01 RLast= 2.76D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00188 0.00249 0.00311 0.00382 0.00901 Eigenvalues --- 0.01130 0.01314 0.01490 0.01581 0.01763 Eigenvalues --- 0.01840 0.01902 0.01950 0.02025 0.02062 Eigenvalues --- 0.02102 0.02119 0.02151 0.02158 0.02176 Eigenvalues --- 0.02202 0.02213 0.02230 0.02260 0.02403 Eigenvalues --- 0.02413 0.02524 0.02569 0.02579 0.02649 Eigenvalues --- 0.02842 0.03566 0.04330 0.05083 0.05455 Eigenvalues --- 0.05706 0.05863 0.06510 0.06934 0.07127 Eigenvalues --- 0.07411 0.08170 0.09219 0.10000 0.12062 Eigenvalues --- 0.12856 0.14108 0.15545 0.15778 0.15849 Eigenvalues --- 0.15930 0.15978 0.16002 0.16008 0.16127 Eigenvalues --- 0.16467 0.17445 0.18393 0.19379 0.20371 Eigenvalues --- 0.21963 0.22337 0.22862 0.23239 0.23710 Eigenvalues --- 0.23863 0.24205 0.24400 0.24708 0.24890 Eigenvalues --- 0.25065 0.25265 0.25936 0.26402 0.27720 Eigenvalues --- 0.29602 0.30049 0.30570 0.30970 0.32060 Eigenvalues --- 0.33155 0.34359 0.34367 0.34883 0.34946 Eigenvalues --- 0.35004 0.35261 0.35299 0.35371 0.35424 Eigenvalues --- 0.35435 0.35450 0.35559 0.35718 0.35836 Eigenvalues --- 0.36101 0.36247 0.36922 0.40182 0.42165 Eigenvalues --- 0.42520 0.43458 0.44131 0.45820 0.46507 Eigenvalues --- 0.46622 0.48009 0.48273 0.49117 0.49552 Eigenvalues --- 0.50525 0.50638 0.51534 0.52280 0.53688 Eigenvalues --- 0.54127 0.56308 0.56510 0.57831 0.60169 Eigenvalues --- 0.64086 0.68817 1.28386 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-3.54860688D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55298 0.44702 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004005 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24035 -0.00000 -0.00000 -0.00000 -0.00000 3.24035 R3 2.53644 -0.00000 -0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 -0.00000 -0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 -0.00000 -0.00000 -0.00000 -0.00000 2.60110 R7 2.55981 0.00000 0.00000 0.00000 0.00000 2.55982 R8 2.49879 -0.00000 -0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 -0.00000 -0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 -0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 0.00000 -0.00000 0.00000 0.00000 2.53378 R12 2.74550 0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 0.00000 -0.00000 0.00000 -0.00000 2.45932 R14 2.60198 -0.00000 0.00000 0.00000 0.00000 2.60198 R15 2.19162 0.00000 0.00000 0.00000 0.00000 2.19162 R16 2.04127 -0.00000 -0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 0.00000 0.00000 0.00000 0.00000 2.86814 R19 2.05309 0.00000 0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 -0.00000 0.00000 0.00000 0.00000 2.96607 R22 2.77781 0.00000 -0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 -0.00000 -0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 -0.00000 -0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 0.00000 0.00000 -0.00000 0.00000 2.99257 R26 2.54414 -0.00000 0.00000 -0.00000 0.00000 2.54414 R27 2.04474 0.00000 0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 0.00000 -0.00000 0.00000 0.00000 2.73954 R29 2.55019 0.00000 0.00000 0.00000 0.00000 2.55020 R30 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 0.00000 0.00000 0.00000 0.00000 2.52315 R32 2.79136 0.00000 0.00000 0.00000 0.00000 2.79137 R33 2.05064 -0.00000 -0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 -0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04104 -0.00000 -0.00000 -0.00000 -0.00000 2.04104 R36 2.78902 0.00000 0.00000 -0.00000 0.00000 2.78902 R37 2.64634 0.00000 0.00000 -0.00000 0.00000 2.64634 R38 2.64533 -0.00000 -0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04918 -0.00000 -0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 -0.00000 -0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 -0.00000 -0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 -0.00000 -0.00000 -0.00000 -0.00000 2.64369 R44 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 0.00000 -0.00000 0.00000 0.00000 2.04723 A1 1.55370 -0.00000 -0.00000 -0.00000 -0.00000 1.55370 A2 1.86580 -0.00000 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.02199 D91 0.00888 0.00000 -0.00000 0.00000 -0.00000 0.00888 D92 -3.12012 -0.00000 -0.00000 0.00000 -0.00000 -3.12012 D93 3.13415 -0.00000 0.00000 0.00000 0.00000 3.13415 D94 -0.00644 -0.00000 0.00000 0.00000 0.00000 -0.00644 D95 -0.00693 0.00000 0.00000 -0.00000 0.00000 -0.00693 D96 3.13566 -0.00000 0.00000 -0.00000 0.00000 3.13567 D97 -0.00477 -0.00000 -0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D99 3.12442 0.00000 0.00000 -0.00000 0.00000 3.12442 D100 -0.01088 0.00000 0.00000 -0.00000 0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.13954 0.00000 -0.00000 0.00000 -0.00000 -3.13954 D103 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D104 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14145 0.00000 0.00000 -0.00000 0.00000 3.14145 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00092 -0.00000 -0.00000 -0.00000 -0.00000 0.00092 D110 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D111 -3.13895 -0.00000 -0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 -0.00000 -0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-6.972730D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695271 5.257325 7.294683 2 9 0 -1.100810 8.022692 3.890996 3 9 0 3.912800 9.708386 3.997492 4 8 0 3.114890 5.640135 4.848027 5 1 0 3.295264 5.419604 3.912548 6 7 0 5.250494 7.453926 0.932553 7 7 0 4.383850 6.031047 2.448328 8 7 0 4.972031 7.081494 3.069421 9 7 0 2.056581 7.510314 8.469261 10 7 0 -0.504579 9.396260 15.391899 11 6 0 4.574708 6.304188 1.169925 12 6 0 5.477657 7.916546 2.150280 13 6 0 4.954536 7.172627 4.519312 14 6 0 3.552127 6.930096 5.046567 15 6 0 2.440553 8.033175 4.940785 16 6 0 1.079872 7.561389 4.598045 17 6 0 0.133645 8.438836 4.214284 18 6 0 0.374080 9.858633 4.381638 19 6 0 1.662515 10.257986 4.341417 20 6 0 2.679084 9.399456 4.452141 21 6 0 3.098845 7.552774 6.298596 22 6 0 2.318439 6.883481 7.359217 23 6 0 1.041563 5.476948 8.864615 24 6 0 1.332561 6.725917 9.338967 25 6 0 0.939170 7.282748 10.647943 26 6 0 0.403100 6.470678 11.655037 27 6 0 0.027946 7.009332 12.875171 28 6 0 0.191226 8.379797 13.107607 29 6 0 0.732397 9.200520 12.112269 30 6 0 1.102040 8.651026 10.894654 31 6 0 -0.193589 8.942234 14.371027 32 1 0 4.213584 5.649973 0.389919 33 1 0 5.989115 8.831495 2.408610 34 1 0 0.850596 6.506710 4.674687 35 1 0 -0.454814 10.488605 4.698946 36 1 0 3.738290 8.328396 6.707347 37 1 0 0.478270 4.686893 9.339031 38 1 0 0.285261 5.404482 11.496234 39 1 0 -0.384932 6.373605 13.650016 40 1 0 0.859457 10.261561 12.294697 41 1 0 1.521719 9.280160 10.118957 42 1 0 5.338642 8.148595 4.802724 43 1 0 5.601546 6.395951 4.935128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201001 0.000000 3 F 5.966645 5.290482 0.000000 4 O 2.854469 4.936053 4.232108 0.000000 5 H 3.745017 5.109012 4.333845 0.977900 0.000000 6 N 7.611923 7.029576 4.033096 4.814724 4.103871 7 N 5.595914 6.010777 4.018037 2.742557 1.924271 8 N 5.649566 6.200020 2.980579 2.947868 2.506849 9 N 2.566346 5.584994 5.317311 4.210810 5.164207 10 N 9.356015 11.597971 12.224695 11.763600 12.729025 11 C 6.848339 6.524492 4.474575 4.012538 3.153006 12 C 6.916848 6.805703 3.011920 4.247652 3.755415 13 C 4.689763 6.146919 2.790625 2.416791 2.488862 14 C 3.361563 4.917208 2.991579 1.376442 1.906190 15 C 3.715054 3.693700 2.421496 2.487966 2.935737 16 C 3.599900 2.338396 3.604961 2.809805 3.156756 17 C 4.695694 1.342226 3.992590 4.137896 4.382082 18 C 5.603874 2.405558 3.562679 5.052255 5.334635 19 C 5.807707 3.582650 2.341822 4.867298 5.124425 20 C 5.119100 4.061769 1.350629 3.805147 4.063256 21 C 2.869024 4.863586 3.256420 2.400541 3.206590 22 C 1.742666 5.001762 4.671539 2.913129 3.869968 23 C 1.714717 5.983934 7.059601 4.523085 5.441087 24 C 2.543111 6.106006 6.639587 4.952188 5.916475 25 C 3.989784 7.096856 7.678196 6.408663 7.374823 26 C 4.706869 8.059207 9.024342 7.374212 8.331596 27 C 6.082050 9.111332 10.059332 8.708557 9.671153 28 C 6.767722 9.313581 9.930229 9.180099 10.146275 29 C 6.299606 8.505131 8.730550 8.433376 9.386108 30 C 4.982862 7.368757 7.522582 7.048314 8.000132 31 C 8.198841 10.559340 11.183008 10.608367 11.574144 32 H 7.360152 6.791916 5.438361 4.591508 3.647643 33 H 7.421961 7.288256 2.757638 4.939301 4.599963 34 H 3.023048 2.592366 4.481788 2.430643 2.781916 35 H 6.223102 2.674102 4.491863 6.022680 6.354233 36 H 3.735020 5.607333 3.046005 3.327529 4.058108 37 H 2.446598 6.580436 8.095890 5.294295 6.157844 38 H 4.434277 8.161854 9.376235 7.229177 8.159206 39 H 6.779644 9.923227 11.079823 9.500618 10.453336 40 H 7.123278 8.915008 8.858472 9.049721 9.981889 41 H 4.918316 6.873600 6.585817 6.600809 7.521227 42 H 5.276690 6.504894 2.261498 3.352535 3.523521 43 H 4.703505 6.975535 3.834482 2.600443 2.705154 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185733 6.622389 6.151586 0.000000 10 N 15.683310 14.239291 13.681918 7.618350 0.000000 11 C 1.354596 1.321116 2.090492 7.815114 15.415077 12 C 1.322301 2.200081 1.340816 7.197104 14.605382 13 C 3.609925 2.432665 1.452857 4.910629 12.367685 14 C 4.481513 2.872437 2.438884 3.779966 11.382650 15 C 4.929220 3.741291 3.288781 3.587613 10.943381 16 C 5.553510 4.228416 4.209025 3.992853 11.062753 17 C 6.158080 5.194255 5.153937 4.760742 11.236684 18 C 6.438805 5.870805 5.529518 5.005404 11.054939 19 C 5.688295 5.371821 4.760354 4.974343 11.293893 20 C 4.773335 4.274069 3.541534 4.482591 11.393596 21 C 5.782195 4.334911 3.762779 2.408299 9.953455 22 C 7.086915 5.395312 5.048080 1.301417 8.877357 23 C 9.194626 7.255801 7.183831 2.306760 7.768976 24 C 9.303117 7.567966 7.258057 1.376907 6.866135 25 C 10.630409 8.981439 8.587110 2.459074 5.390405 26 C 11.808288 10.040076 9.744795 3.736845 4.831878 27 C 13.042192 11.342397 10.981890 4.876308 3.509263 28 C 13.216859 11.692516 11.194055 5.074426 2.595252 29 C 12.183999 10.806036 10.209695 4.228684 3.510613 30 C 10.857540 9.432655 8.869867 2.845155 4.833405 31 C 14.575517 13.098806 12.564724 6.476458 1.159756 32 H 2.150321 2.100299 3.131170 8.566755 16.166482 33 H 2.149884 3.228152 2.129233 7.344511 14.527657 34 H 5.853194 4.203190 4.460211 4.106143 11.182336 35 H 7.479674 6.953256 6.611687 5.421493 10.748717 36 H 6.033217 4.881988 4.038736 2.569386 9.724388 37 H 10.054823 8.033809 8.076882 3.349518 7.731839 38 H 11.850954 9.952669 9.787204 4.090803 5.633324 39 H 13.952024 12.179344 11.880537 5.838948 3.490690 40 H 12.500493 11.281381 10.589231 4.861731 3.493136 41 H 10.081116 8.808352 8.150751 2.477888 5.650069 42 H 3.933009 3.307389 2.068199 4.962139 12.158558 43 H 4.154896 2.792868 2.084975 5.128224 12.475203 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537594 0.000000 14 C 4.057805 3.615139 1.517752 0.000000 15 C 4.665125 4.126078 2.690408 1.569576 0.000000 16 C 5.054349 5.045613 3.894914 2.590704 1.480374 17 C 5.792054 5.752510 4.993728 3.828186 2.452385 18 C 6.371378 5.898912 5.311700 4.372464 2.813406 19 C 5.845661 4.983847 4.515362 3.891365 2.431947 20 C 4.893568 3.915303 3.184487 2.685756 1.470507 21 C 5.480913 4.795790 2.598837 1.469956 1.583599 22 C 6.613143 6.179070 3.885573 2.621547 2.680583 23 C 8.507391 8.409094 6.088378 4.795004 4.887527 24 C 8.799012 8.383117 6.045439 4.836617 4.720231 25 C 10.198408 9.654524 7.327715 6.190906 5.948861 26 C 11.285725 10.871157 8.492754 7.334801 7.188449 27 C 12.577084 12.064231 9.701460 8.585637 8.356040 28 C 12.885313 12.174726 9.894705 8.853115 8.478007 29 C 11.953534 11.108884 8.921424 7.939133 7.463958 30 C 10.589496 9.805589 7.594234 6.569981 6.133671 31 C 14.281633 13.511541 11.255710 10.248154 9.833340 32 H 1.080193 3.135937 4.463112 4.874486 5.434489 33 H 3.149947 1.079563 2.877023 4.063625 4.431875 34 H 5.117947 5.456185 4.160518 2.759677 2.220106 35 H 7.433668 6.950209 6.347365 5.370232 3.804047 36 H 5.954835 4.895087 2.757274 2.179012 2.211791 37 H 9.280665 9.332881 7.031751 5.736358 5.864532 38 H 11.217909 10.982636 8.579389 7.389054 7.384391 39 H 13.429650 12.999790 10.607456 9.477840 9.305281 40 H 12.378386 11.390174 9.314924 8.419294 7.845100 41 H 9.912735 9.000483 6.897967 5.947646 5.404877 42 H 4.145198 2.666202 1.086450 2.176198 2.903670 43 H 3.903789 3.175364 1.093046 2.120814 3.559833 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770734 2.379687 1.349505 0.000000 20 C 2.440749 2.731049 2.351353 1.335196 0.000000 21 C 2.639735 3.731203 4.051673 3.634799 2.644963 22 C 3.101238 4.133165 4.636597 4.574345 3.861513 23 C 4.748682 5.587726 6.304108 6.610842 6.126783 24 C 4.820602 5.534787 5.942029 6.128612 5.730795 25 C 6.057945 6.586150 6.798608 7.010530 6.774637 26 C 7.172781 7.701367 8.023802 8.331798 8.101824 27 C 8.361944 8.778702 8.965401 9.276342 9.148151 28 C 8.594889 8.893705 8.852283 9.085062 9.063456 29 C 7.698769 7.957187 7.766862 7.897435 7.906120 30 C 6.390233 6.753529 6.663904 6.770626 6.674818 31 C 9.951865 10.174474 10.047384 10.284425 10.336615 32 H 5.584084 6.248954 6.956180 6.584533 5.737156 33 H 5.523356 6.140128 6.039575 4.948746 3.931272 34 H 1.082030 2.111659 3.398284 3.852577 3.429413 35 H 3.306665 2.186946 1.088400 2.159651 3.326932 36 H 3.479173 4.384180 4.366745 3.691854 2.712018 37 H 5.576881 6.360729 7.164740 7.577312 7.136773 38 H 7.271084 7.890316 8.394333 8.754698 8.444493 39 H 9.246331 9.673010 9.930979 10.292252 10.156026 40 H 8.159532 8.315179 7.938164 7.993721 8.096911 41 H 5.799126 6.123703 5.879501 5.861393 5.785026 42 H 4.303932 5.246189 5.267677 4.263361 2.959866 43 H 4.681603 5.881407 6.294674 5.548313 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540011 1.475884 0.000000 26 C 6.093392 4.721546 3.030113 2.508630 1.400381 27 C 7.278535 5.973938 4.411369 3.779825 2.421906 28 C 7.449888 6.309356 5.210814 4.270903 2.795154 29 C 6.489524 5.520480 4.950538 3.764978 2.421746 30 C 5.130023 4.135596 3.768221 2.485830 1.399849 31 C 8.828073 7.727498 6.622264 5.706385 4.230650 32 H 6.306803 7.326953 9.050532 9.462738 10.891042 33 H 5.012064 6.463523 8.798367 8.610854 9.787092 34 H 2.964112 3.082730 4.318840 4.694236 6.024107 35 H 4.879188 5.269239 6.686452 6.235569 6.900091 36 H 1.085153 2.128073 4.478493 3.909079 4.945376 37 H 4.932031 3.482942 1.080072 2.210753 2.943491 38 H 6.288629 4.841091 2.739099 2.738034 2.162194 39 H 8.220128 6.866028 5.073356 4.653928 3.404737 40 H 6.950223 6.156217 5.889919 4.632596 3.404626 41 H 4.479547 3.740988 4.033403 2.677372 2.146821 42 H 2.758501 4.154251 6.488571 6.216929 7.366927 43 H 3.075841 4.110072 6.089243 6.142224 7.427005 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454822 3.721374 32 H 11.920412 13.238162 13.615097 12.733363 11.359467 33 H 11.057732 12.182147 12.177359 11.042203 9.794336 34 H 6.994772 8.256956 8.663565 7.911271 6.584019 35 H 8.078796 8.898822 8.693101 7.617478 6.647352 36 H 6.249339 7.317693 7.317624 6.245732 4.958573 37 H 2.924281 4.254503 5.284136 5.303607 4.303882 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406544 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871012 3.393065 2.145382 1.083350 42 H 8.609830 9.729635 9.773455 8.703647 7.437261 43 H 8.496270 9.720367 9.999831 9.115128 7.800441 31 32 33 34 35 31 C 0.000000 32 H 15.024432 0.000000 33 H 13.466162 4.165298 0.000000 34 H 10.051921 5.513884 6.078166 0.000000 35 H 9.798400 7.985864 7.036751 4.190486 0.000000 36 H 8.635303 6.878209 4.878367 3.973541 5.126626 37 H 6.624221 9.745086 9.776394 5.020604 7.487382 38 H 4.583604 11.783133 11.263361 6.933110 8.520513 39 H 2.674757 14.053475 13.154425 9.060948 9.851890 40 H 2.675944 13.200025 11.229123 8.494913 7.711957 41 H 4.597454 10.727468 8.922353 6.146747 5.894364 42 H 11.080969 5.194393 2.573179 4.780663 6.249043 43 H 11.362366 4.810598 3.530634 4.759373 7.313351 36 37 38 39 40 36 H 0.000000 37 H 5.551039 0.000000 38 H 6.588333 2.281602 0.000000 39 H 8.307997 4.709002 2.455022 0.000000 40 H 6.575962 6.321249 4.955649 4.301348 0.000000 41 H 4.178291 4.774428 4.294951 4.954973 2.477011 42 H 2.494202 7.495644 8.824392 10.685713 8.980945 43 H 3.216649 6.968730 8.502589 10.572970 9.570455 41 42 43 41 H 0.000000 42 H 6.641661 0.000000 43 H 7.199703 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248750 0.0642520 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8917276140 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8576105139 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000037 -0.000030 0.000019 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 51. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1805 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 618. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1955 1831. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001522 -0.000000321 0.000000107 2 9 -0.000000186 -0.000002291 -0.000000117 3 9 -0.000001326 0.000000998 -0.000000032 4 8 0.000001399 0.000000500 0.000000102 5 1 0.000001514 0.000000674 0.000000194 6 7 0.000000326 0.000001850 0.000000102 7 7 0.000001080 0.000001259 0.000000121 8 7 0.000000531 0.000001675 0.000000059 9 7 0.000000016 0.000000016 -0.000000010 10 7 -0.000001462 -0.000001423 -0.000000226 11 6 0.000001017 0.000001346 0.000000226 12 6 -0.000000054 0.000001952 0.000000060 13 6 0.000000318 0.000001776 0.000000119 14 6 0.000000413 0.000000699 0.000000040 15 6 -0.000000080 0.000000267 0.000000003 16 6 0.000000056 -0.000000829 -0.000000032 17 6 -0.000000549 -0.000001523 -0.000000109 18 6 -0.000001277 -0.000001162 -0.000000195 19 6 -0.000001637 -0.000000587 -0.000000123 20 6 -0.000001257 0.000000327 -0.000000059 21 6 0.000000054 0.000000623 0.000000028 22 6 0.000000462 0.000000120 0.000000044 23 6 0.000001341 -0.000000647 0.000000024 24 6 0.000000491 -0.000000493 -0.000000005 25 6 0.000000075 -0.000000643 -0.000000005 26 6 0.000000579 -0.000000966 -0.000000030 27 6 0.000000163 -0.000001182 -0.000000053 28 6 -0.000000708 -0.000001107 -0.000000167 29 6 -0.000001192 -0.000000681 -0.000000155 30 6 -0.000000812 -0.000000546 -0.000000090 31 6 -0.000001185 -0.000001156 0.000000067 32 1 0.000001478 0.000001087 0.000000137 33 1 -0.000000657 0.000002318 0.000000075 34 1 0.000000781 -0.000000995 -0.000000022 35 1 -0.000001872 -0.000001821 -0.000000179 36 1 -0.000000507 0.000001037 0.000000019 37 1 0.000001846 -0.000000996 0.000000069 38 1 0.000001308 -0.000001047 0.000000031 39 1 0.000000579 -0.000001394 -0.000000020 40 1 -0.000001947 -0.000000619 -0.000000148 41 1 -0.000001213 -0.000000288 -0.000000097 42 1 -0.000000287 0.000002026 0.000000080 43 1 0.000000858 0.000002167 0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002318 RMS 0.000000917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000032 Search for a local minimum. Step number 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 33 44 80 DE= -9.14D-11 DEPred=-6.97D-11 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00198 0.00203 0.00306 0.00386 0.00890 Eigenvalues --- 0.01138 0.01285 0.01479 0.01576 0.01767 Eigenvalues --- 0.01848 0.01904 0.01953 0.02020 0.02067 Eigenvalues --- 0.02101 0.02118 0.02150 0.02159 0.02176 Eigenvalues --- 0.02201 0.02213 0.02226 0.02261 0.02403 Eigenvalues --- 0.02422 0.02523 0.02567 0.02582 0.02681 Eigenvalues --- 0.02845 0.03585 0.04276 0.05086 0.05426 Eigenvalues --- 0.05708 0.05865 0.06507 0.06904 0.07107 Eigenvalues --- 0.07446 0.08170 0.09213 0.09938 0.12050 Eigenvalues --- 0.12835 0.14186 0.15525 0.15789 0.15857 Eigenvalues --- 0.15932 0.15978 0.16002 0.16008 0.16130 Eigenvalues --- 0.16476 0.17418 0.18533 0.19382 0.20379 Eigenvalues --- 0.21975 0.22336 0.22875 0.23274 0.23695 Eigenvalues --- 0.23869 0.24203 0.24401 0.24732 0.24891 Eigenvalues --- 0.25068 0.25286 0.25933 0.26459 0.27718 Eigenvalues --- 0.29633 0.30090 0.30541 0.30959 0.32107 Eigenvalues --- 0.33177 0.34311 0.34365 0.34857 0.34937 Eigenvalues --- 0.34998 0.35260 0.35296 0.35369 0.35422 Eigenvalues --- 0.35432 0.35452 0.35560 0.35694 0.35828 Eigenvalues --- 0.36104 0.36250 0.36813 0.40099 0.42142 Eigenvalues --- 0.42524 0.43499 0.44147 0.45826 0.46551 Eigenvalues --- 0.46602 0.48003 0.48127 0.49127 0.49564 Eigenvalues --- 0.50639 0.50724 0.51525 0.52317 0.53657 Eigenvalues --- 0.54044 0.56297 0.56528 0.57824 0.60108 Eigenvalues --- 0.64093 0.68683 1.28360 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.43429329D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98042607D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001179 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24035 -0.00000 0.00000 -0.00000 -0.00000 3.24035 R3 2.53644 -0.00000 0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 -0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 -0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 0.00000 0.00000 0.00000 0.00000 2.55982 R8 2.49879 -0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 0.00000 0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 0.00000 0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R15 2.19162 -0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 0.00000 0.00000 0.00000 0.00000 2.04127 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 0.00000 0.00000 0.00000 0.00000 2.86814 R19 2.05309 0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R21 2.96607 0.00000 0.00000 -0.00000 -0.00000 2.96607 R22 2.77781 0.00000 0.00000 0.00000 0.00000 2.77781 R23 2.79750 0.00000 0.00000 0.00000 0.00000 2.79750 R24 2.77886 -0.00000 0.00000 0.00000 0.00000 2.77886 R25 2.99257 -0.00000 0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 0.00000 0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R28 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R29 2.55020 -0.00000 0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R31 2.52315 -0.00000 0.00000 -0.00000 -0.00000 2.52315 R32 2.79137 -0.00000 0.00000 0.00000 0.00000 2.79137 R33 2.05064 -0.00000 0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R35 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R36 2.78902 0.00000 0.00000 0.00000 0.00000 2.78902 R37 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R38 2.64533 0.00000 0.00000 0.00000 0.00000 2.64533 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R42 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R43 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R44 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R47 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.55370 -0.00000 0.00000 -0.00000 -0.00000 1.55370 A2 1.86580 -0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79392 -0.00000 0.00000 -0.00000 -0.00000 1.79392 A4 1.79324 -0.00000 0.00000 -0.00000 -0.00000 1.79324 A5 1.90961 0.00000 0.00000 0.00000 0.00000 1.90961 A6 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A7 2.27783 -0.00000 0.00000 -0.00000 -0.00000 2.27783 A8 1.94999 -0.00000 0.00000 0.00000 0.00000 1.94999 A9 2.00108 0.00000 0.00000 -0.00000 -0.00000 2.00108 A10 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A11 2.12379 -0.00000 0.00000 0.00000 0.00000 2.12379 A12 1.92690 0.00000 0.00000 0.00000 0.00000 1.92690 A13 2.21214 -0.00000 0.00000 0.00000 0.00000 2.21214 A14 2.14415 -0.00000 0.00000 -0.00000 -0.00000 2.14415 A15 1.92600 -0.00000 0.00000 0.00000 0.00000 1.92601 A16 1.88853 -0.00000 0.00000 -0.00000 -0.00000 1.88853 A17 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A18 1.96016 0.00000 0.00000 0.00000 0.00000 1.96016 A19 1.87680 -0.00000 0.00000 -0.00000 -0.00000 1.87680 A20 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A21 1.97487 -0.00000 0.00000 -0.00000 -0.00000 1.97487 A22 2.00859 0.00000 0.00000 0.00000 0.00000 2.00860 A23 2.00633 0.00000 0.00000 0.00000 0.00000 2.00633 A24 2.11608 0.00000 0.00000 -0.00000 -0.00000 2.11608 A25 2.10962 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.19267 A45 2.02851 0.00000 0.00000 0.00000 0.00000 2.02851 A46 2.13351 -0.00000 0.00000 -0.00000 -0.00000 2.13351 A47 1.92954 0.00000 0.00000 0.00000 0.00000 1.92954 A48 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A49 1.99225 0.00000 0.00000 -0.00000 -0.00000 1.99225 A50 2.19586 -0.00000 0.00000 -0.00000 -0.00000 2.19586 A51 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A52 1.93209 0.00000 0.00000 0.00000 0.00000 1.93209 A53 2.10284 -0.00000 0.00000 -0.00000 -0.00000 2.10284 A54 2.24820 -0.00000 0.00000 -0.00000 -0.00000 2.24820 A55 1.99670 0.00000 0.00000 -0.00000 -0.00000 1.99670 A56 2.07765 0.00000 0.00000 -0.00000 -0.00000 2.07765 A57 2.20879 -0.00000 0.00000 0.00000 0.00000 2.20879 A58 2.11891 -0.00000 0.00000 0.00000 0.00000 2.11891 A59 2.08757 0.00000 0.00000 -0.00000 -0.00000 2.08757 A60 2.07671 0.00000 0.00000 -0.00000 -0.00000 2.07671 A61 2.10775 0.00000 0.00000 0.00000 0.00000 2.10775 A62 2.10186 -0.00000 0.00000 0.00000 0.00000 2.10186 A63 2.07351 0.00000 0.00000 -0.00000 -0.00000 2.07351 A64 2.08903 -0.00000 0.00000 0.00000 0.00000 2.08903 A65 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A66 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A67 2.09603 -0.00000 0.00000 -0.00000 -0.00000 2.09603 A68 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A69 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A70 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A71 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A72 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A73 2.10749 0.00000 0.00000 0.00000 0.00000 2.10749 A74 2.07889 -0.00000 0.00000 -0.00000 -0.00000 2.07889 A75 2.09681 0.00000 0.00000 -0.00000 -0.00000 2.09681 A76 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 A77 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00773 0.00000 0.00000 -0.00000 -0.00000 0.00773 D2 3.13443 0.00000 0.00000 -0.00000 -0.00000 3.13443 D3 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D4 3.12197 -0.00000 0.00000 -0.00000 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0.00000 2.44943 D42 -0.10031 -0.00000 0.00000 0.00000 0.00000 -0.10031 D43 0.07800 0.00000 0.00000 -0.00000 -0.00000 0.07800 D44 2.67106 0.00000 0.00000 -0.00000 -0.00000 2.67106 D45 -2.39295 0.00000 0.00000 -0.00000 -0.00000 -2.39295 D46 0.20010 0.00000 0.00000 -0.00000 -0.00000 0.20010 D47 -2.89969 -0.00000 0.00000 -0.00000 -0.00000 -2.89969 D48 0.25883 -0.00000 0.00000 -0.00000 -0.00000 0.25883 D49 -0.27818 0.00000 0.00000 -0.00000 -0.00000 -0.27818 D50 2.88034 -0.00000 0.00000 -0.00000 -0.00000 2.88034 D51 2.27673 0.00000 0.00000 -0.00000 -0.00000 2.27672 D52 -0.84794 0.00000 0.00000 -0.00000 -0.00000 -0.84794 D53 0.06502 -0.00000 0.00000 0.00000 0.00000 0.06502 D54 3.09161 -0.00000 0.00000 0.00000 0.00000 3.09161 D55 -2.50839 0.00000 0.00000 0.00000 0.00000 -2.50838 D56 0.51820 0.00000 0.00000 0.00000 0.00000 0.51820 D57 1.22660 0.00000 0.00000 0.00000 0.00000 1.22660 D58 -2.03001 0.00000 0.00000 0.00000 0.00000 -2.03000 D59 -0.22249 0.00000 0.00000 0.00000 0.00000 -0.22249 D60 -2.56454 0.00000 0.00000 0.00000 0.00000 -2.56454 D61 2.28300 0.00000 0.00000 0.00000 0.00000 2.28300 D62 -0.05905 0.00000 0.00000 0.00000 0.00000 -0.05905 D63 3.13257 0.00000 0.00000 0.00000 0.00000 3.13257 D64 -0.20337 0.00000 0.00000 0.00000 0.00000 -0.20337 D65 -0.02615 0.00000 0.00000 0.00000 0.00000 -0.02615 D66 2.92110 0.00000 0.00000 0.00000 0.00000 2.92110 D67 -2.83580 -0.00000 0.00000 0.00000 0.00000 -2.83580 D68 0.48865 0.00000 0.00000 0.00000 0.00000 0.48865 D69 0.49639 -0.00000 0.00000 -0.00000 -0.00000 0.49639 D70 -2.46235 0.00000 0.00000 0.00000 0.00000 -2.46235 D71 -0.26150 -0.00000 0.00000 -0.00000 -0.00000 -0.26150 D72 2.68491 -0.00000 0.00000 -0.00000 -0.00000 2.68490 D73 2.76703 -0.00000 0.00000 -0.00000 -0.00000 2.76702 D74 -0.25585 -0.00000 0.00000 -0.00000 -0.00000 -0.25585 D75 -0.07126 0.00000 0.00000 0.00001 0.00001 -0.07126 D76 3.05463 0.00000 0.00000 0.00001 0.00001 3.05464 D77 1.26041 0.00000 0.00000 0.00001 0.00001 1.26041 D78 -1.89689 0.00000 0.00000 0.00001 0.00001 -1.89688 D79 -2.68652 0.00000 0.00000 0.00001 0.00001 -2.68651 D80 0.43938 0.00000 0.00000 0.00001 0.00001 0.43938 D81 0.00837 -0.00000 0.00000 -0.00000 -0.00000 0.00837 D82 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D83 -3.12118 0.00000 0.00000 -0.00000 -0.00000 -3.12118 D84 0.01011 -0.00000 0.00000 -0.00000 -0.00000 0.01011 D85 -2.95280 -0.00000 0.00000 -0.00001 -0.00001 -2.95280 D86 0.18932 -0.00000 0.00000 -0.00001 -0.00001 0.18931 D87 0.19954 -0.00000 0.00000 -0.00001 -0.00001 0.19953 D88 -2.94154 0.00000 0.00000 -0.00001 -0.00001 -2.94154 D89 -3.13220 0.00000 0.00000 0.00000 0.00000 -3.13219 D90 0.02199 0.00000 0.00000 0.00000 0.00000 0.02199 D91 0.00888 0.00000 0.00000 0.00000 0.00000 0.00888 D92 -3.12012 0.00000 0.00000 -0.00000 -0.00000 -3.12012 D93 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D94 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D95 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D96 3.13567 0.00000 0.00000 0.00000 0.00000 3.13567 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D99 3.12442 0.00000 0.00000 0.00000 0.00000 3.12443 D100 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13395 -0.00000 0.00000 0.00000 0.00000 3.13395 D104 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D110 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00163 0.00000 0.00000 -0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.485756D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695288 5.257318 7.294690 2 9 0 -1.100813 8.022691 3.891017 3 9 0 3.912798 9.708381 3.997482 4 8 0 3.114893 5.640132 4.848027 5 1 0 3.295257 5.419606 3.912546 6 7 0 5.250495 7.453931 0.932549 7 7 0 4.383829 6.031060 2.448320 8 7 0 4.972028 7.081496 3.069416 9 7 0 2.056587 7.510312 8.469261 10 7 0 -0.504603 9.396270 15.391886 11 6 0 4.574691 6.304203 1.169918 12 6 0 5.477667 7.916542 2.150278 13 6 0 4.954538 7.172624 4.519307 14 6 0 3.552129 6.930093 5.046566 15 6 0 2.440557 8.033172 4.940788 16 6 0 1.079873 7.561386 4.598055 17 6 0 0.133644 8.438834 4.214299 18 6 0 0.374081 9.858631 4.381652 19 6 0 1.662516 10.257982 4.341424 20 6 0 2.679086 9.399452 4.452141 21 6 0 3.098852 7.552771 6.298597 22 6 0 2.318448 6.883478 7.359219 23 6 0 1.041578 5.476942 8.864620 24 6 0 1.332569 6.725913 9.338969 25 6 0 0.939174 7.282748 10.647942 26 6 0 0.403097 6.470680 11.655035 27 6 0 0.027937 7.009336 12.875166 28 6 0 0.191216 8.379802 13.107600 29 6 0 0.732393 9.200522 12.112263 30 6 0 1.102042 8.651026 10.894652 31 6 0 -0.193607 8.942242 14.371017 32 1 0 4.213556 5.649997 0.389910 33 1 0 5.989140 8.831483 2.408611 34 1 0 0.850597 6.506707 4.674696 35 1 0 -0.454810 10.488603 4.698966 36 1 0 3.738299 8.328393 6.707347 37 1 0 0.478289 4.686886 9.339038 38 1 0 0.285259 5.404483 11.496234 39 1 0 -0.384946 6.373611 13.650010 40 1 0 0.859453 10.261563 12.294690 41 1 0 1.521726 9.280158 10.118955 42 1 0 5.338645 8.148592 4.802721 43 1 0 5.601548 6.395947 4.935120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201004 0.000000 3 F 5.966648 5.290480 0.000000 4 O 2.854468 4.936054 4.232106 0.000000 5 H 3.745015 5.109007 4.333839 0.977900 0.000000 6 N 7.611927 7.029590 4.033087 4.814730 4.103878 7 N 5.595912 6.010763 4.018017 2.742556 1.924272 8 N 5.649566 6.200022 2.980570 2.947870 2.506852 9 N 2.566346 5.584982 5.317315 4.210811 5.164205 10 N 9.356015 11.597938 12.224700 11.763600 12.729024 11 C 6.848340 6.524487 4.474555 4.012541 3.153010 12 C 6.916852 6.805721 3.011920 4.247657 3.755422 13 C 4.689761 6.146921 2.790624 2.416791 2.488864 14 C 3.361561 4.917208 2.991579 1.376442 1.906189 15 C 3.715057 3.693701 2.421496 2.487966 2.935733 16 C 3.599903 2.338396 3.604960 2.809806 3.156751 17 C 4.695698 1.342226 3.992589 4.137897 4.382076 18 C 5.603878 2.405559 3.562679 5.052256 5.334630 19 C 5.807710 3.582650 2.341822 4.867297 5.124419 20 C 5.119103 4.061769 1.350629 3.805146 4.063251 21 C 2.869024 4.863584 3.256423 2.400542 3.206589 22 C 1.742667 5.001757 4.671542 2.913129 3.869966 23 C 1.714717 5.983929 7.059604 4.523085 5.441085 24 C 2.543111 6.105994 6.639592 4.952188 5.916473 25 C 3.989784 7.096837 7.678200 6.408663 7.374822 26 C 4.706869 8.059184 9.024346 7.374212 8.331596 27 C 6.082050 9.111305 10.059337 8.708558 9.671152 28 C 6.767722 9.313553 9.930234 9.180100 10.146273 29 C 6.299606 8.505105 8.730554 8.433375 9.386105 30 C 4.982862 7.368736 7.522586 7.048314 8.000130 31 C 8.198841 10.559308 11.183012 10.608367 11.574142 32 H 7.360153 6.791903 5.438337 4.591510 3.647645 33 H 7.421966 7.288285 2.757654 4.939308 4.599970 34 H 3.023051 2.592366 4.481786 2.430644 2.781911 35 H 6.223105 2.674103 4.491862 6.022680 6.354227 36 H 3.735019 5.607332 3.046011 3.327529 4.058108 37 H 2.446598 6.580432 8.095893 5.294294 6.157842 38 H 4.434277 8.161833 9.376239 7.229179 8.159206 39 H 6.779644 9.923198 11.079828 9.500620 10.453336 40 H 7.123278 8.914982 8.858476 9.049721 9.981886 41 H 4.918316 6.873583 6.585821 6.600807 7.521223 42 H 5.276687 6.504896 2.261502 3.352535 3.523522 43 H 4.703501 6.975535 3.834483 2.600441 2.705158 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185735 6.622384 6.151586 0.000000 10 N 15.683311 14.239287 13.681920 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815111 15.415073 12 C 1.322301 2.200080 1.340816 7.197108 14.605387 13 C 3.609925 2.432666 1.452858 4.910630 12.367691 14 C 4.481516 2.872432 2.438885 3.779966 11.382651 15 C 4.929224 3.741277 3.288779 3.587610 10.943375 16 C 5.553518 4.228402 4.209027 3.992846 11.062737 17 C 6.158091 5.194240 5.153939 4.760732 11.236658 18 C 6.438812 5.870788 5.529517 5.005395 11.054913 19 C 5.688297 5.371802 4.760351 4.974337 11.293878 20 C 4.773335 4.274051 3.541530 4.482590 11.393591 21 C 5.782197 4.334905 3.762778 2.408299 9.953456 22 C 7.086918 5.395308 5.048080 1.301417 8.877357 23 C 9.194630 7.255798 7.183831 2.306760 7.768977 24 C 9.303120 7.567962 7.258057 1.376907 6.866135 25 C 10.630412 8.981435 8.587111 2.459074 5.390405 26 C 11.808291 10.040074 9.744798 3.736845 4.831879 27 C 13.042196 11.342395 10.981893 4.876309 3.509264 28 C 13.216860 11.692512 11.194056 5.074426 2.595252 29 C 12.183999 10.806029 10.209695 4.228683 3.510613 30 C 10.857541 9.432649 8.869867 2.845154 4.833406 31 C 14.575518 13.098802 12.564727 6.476459 1.159755 32 H 2.150321 2.100299 3.131170 8.566750 16.166474 33 H 2.149884 3.228152 2.129233 7.344519 14.527667 34 H 5.853204 4.203180 4.460213 4.106136 11.182321 35 H 7.479682 6.953239 6.611686 5.421481 10.748684 36 H 6.033217 4.881983 4.038735 2.569388 9.724392 37 H 10.054827 8.033806 8.076882 3.349518 7.731839 38 H 11.850960 9.952669 9.787208 4.090804 5.633325 39 H 13.952028 12.179343 11.880540 5.838949 3.490690 40 H 12.500492 11.281374 10.589230 4.861730 3.493136 41 H 10.081115 8.808343 8.150749 2.477886 5.650070 42 H 3.933008 3.307388 2.068199 4.962139 12.158563 43 H 4.154894 2.792876 2.084976 5.128228 12.475215 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057804 3.615144 1.517752 0.000000 15 C 4.665118 4.126086 2.690407 1.569576 0.000000 16 C 5.054343 5.045626 3.894915 2.590704 1.480374 17 C 5.792046 5.752526 4.993729 3.828186 2.452385 18 C 6.371367 5.898926 5.311701 4.372463 2.813406 19 C 5.845646 4.983858 4.515361 3.891364 2.431946 20 C 4.893554 3.915310 3.184487 2.685755 1.470507 21 C 5.480910 4.795794 2.598837 1.469956 1.583599 22 C 6.613142 6.179074 3.885573 2.621547 2.680582 23 C 8.507391 8.409098 6.088377 4.795003 4.887527 24 C 8.799011 8.383121 6.045440 4.836617 4.720229 25 C 10.198406 9.654528 7.327717 6.190906 5.948857 26 C 11.285725 10.871163 8.492758 7.334802 7.188445 27 C 12.577083 12.064236 9.701465 8.585638 8.356036 28 C 12.885310 12.174731 9.894710 8.853116 8.478001 29 C 11.953528 11.108888 8.921427 7.939133 7.463953 30 C 10.589491 9.805592 7.594236 6.569981 6.133667 31 C 14.281630 13.511546 11.255716 10.248155 9.833334 32 H 1.080193 3.135937 4.463113 4.874482 5.434477 33 H 3.149947 1.079563 2.877022 4.063633 4.431891 34 H 5.117944 5.456198 4.160519 2.759677 2.220106 35 H 7.433658 6.950223 6.347365 5.370232 3.804046 36 H 5.954831 4.895090 2.757273 2.179012 2.211792 37 H 9.280666 9.332885 7.031750 5.736357 5.864532 38 H 11.217911 10.982643 8.579394 7.389056 7.384388 39 H 13.429650 12.999796 10.607461 9.477841 9.305276 40 H 12.378379 11.390177 9.314926 8.419294 7.845094 41 H 9.912728 9.000486 6.897968 5.947645 5.404872 42 H 4.145197 2.666201 1.086451 2.176198 2.903670 43 H 3.903793 3.175359 1.093047 2.120814 3.559833 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770733 2.379687 1.349505 0.000000 20 C 2.440749 2.731049 2.351353 1.335195 0.000000 21 C 2.639734 3.731202 4.051672 3.634798 2.644964 22 C 3.101235 4.133162 4.636594 4.574344 3.861514 23 C 4.748680 5.587722 6.304106 6.610841 6.126785 24 C 4.820595 5.534777 5.942021 6.128608 5.730794 25 C 6.057935 6.586135 6.798595 7.010522 6.774635 26 C 7.172770 7.701350 8.023787 8.331789 8.101821 27 C 8.361931 8.778682 8.965382 9.276330 9.148147 28 C 8.594875 8.893683 8.852262 9.085050 9.063451 29 C 7.698756 7.957167 7.766843 7.897424 7.906115 30 C 6.390222 6.753513 6.663888 6.770616 6.674815 31 C 9.951850 10.174450 10.047361 10.284411 10.336610 32 H 5.584072 6.248939 6.956161 6.584512 5.737137 33 H 5.523378 6.140156 6.039603 4.948771 3.931292 34 H 1.082030 2.111659 3.398284 3.852577 3.429413 35 H 3.306665 2.186947 1.088400 2.159651 3.326932 36 H 3.479172 4.384179 4.366743 3.691854 2.712020 37 H 5.576879 6.360727 7.164739 7.577312 7.136775 38 H 7.271074 7.890301 8.394319 8.754690 8.444491 39 H 9.246318 9.672989 9.930959 10.292241 10.156023 40 H 8.159519 8.315159 7.938143 7.993709 8.096906 41 H 5.799117 6.123689 5.879487 5.861385 5.785024 42 H 4.303933 5.246191 5.267678 4.263361 2.959867 43 H 4.681604 5.881407 6.294674 5.548312 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367337 0.000000 25 C 4.863530 3.588525 2.540011 1.475884 0.000000 26 C 6.093393 4.721546 3.030113 2.508630 1.400381 27 C 7.278537 5.973939 4.411369 3.779825 2.421907 28 C 7.449889 6.309356 5.210814 4.270903 2.795154 29 C 6.489524 5.520479 4.950538 3.764978 2.421746 30 C 5.130023 4.135596 3.768221 2.485830 1.399849 31 C 8.828074 7.727499 6.622265 5.706385 4.230650 32 H 6.306798 7.326949 9.050531 9.462734 10.891037 33 H 5.012071 6.463531 8.798373 8.610862 9.787099 34 H 2.964111 3.082727 4.318837 4.694229 6.024097 35 H 4.879185 5.269235 6.686449 6.235558 6.900073 36 H 1.085153 2.128073 4.478493 3.909080 4.945378 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288631 4.841092 2.739098 2.738034 2.162194 39 H 8.220130 6.866028 5.073355 4.653928 3.404737 40 H 6.950223 6.156217 5.889919 4.632596 3.404626 41 H 4.479546 3.740987 4.033404 2.677372 2.146821 42 H 2.758499 4.154249 6.488569 6.216929 7.366929 43 H 3.075841 4.110072 6.089242 6.142227 7.427011 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424784 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920409 13.238158 13.615091 12.733354 11.359459 33 H 11.057740 12.182156 12.177368 11.042212 9.794344 34 H 6.994761 8.256943 8.663552 7.911259 6.584009 35 H 8.078775 8.898797 8.693073 7.617452 6.647331 36 H 6.249343 7.317697 7.317628 6.245734 4.958575 37 H 2.924280 4.254502 5.284136 5.303608 4.303883 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406544 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147741 41 H 3.391760 3.871012 3.393065 2.145382 1.083350 42 H 8.609833 9.729639 9.773459 8.703650 7.437262 43 H 8.496278 9.720376 9.999840 9.115136 7.800446 31 32 33 34 35 31 C 0.000000 32 H 15.024425 0.000000 33 H 13.466172 4.165298 0.000000 34 H 10.051907 5.513877 6.078186 0.000000 35 H 9.798369 7.985845 7.036779 4.190486 0.000000 36 H 8.635308 6.878204 4.878372 3.973541 5.126623 37 H 6.624222 9.745086 9.776399 5.020602 7.487380 38 H 4.583604 11.783133 11.263369 6.933100 8.520495 39 H 2.674758 14.053472 13.154435 9.060934 9.851864 40 H 2.675944 13.200014 11.229131 8.494900 7.711930 41 H 4.597454 10.727458 8.922360 6.146739 5.894346 42 H 11.080974 5.194392 2.573179 4.780664 6.249043 43 H 11.362377 4.810603 3.530625 4.759372 7.313350 36 37 38 39 40 36 H 0.000000 37 H 5.551039 0.000000 38 H 6.588336 2.281600 0.000000 39 H 8.308001 4.709001 2.455022 0.000000 40 H 6.575965 6.321249 4.955649 4.301348 0.000000 41 H 4.178292 4.774429 4.294951 4.954973 2.477011 42 H 2.494200 7.495642 8.824396 10.685718 8.980948 43 H 3.216650 6.968728 8.502597 10.572980 9.570462 41 42 43 41 H 0.000000 42 H 6.641661 0.000000 43 H 7.199707 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248755 0.0642520 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8921671141 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8580500003 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000020 -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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1118. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3275 1805. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 992. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2705 2504. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001516 -0.000000252 0.000000066 2 9 -0.000000175 -0.000002275 -0.000000128 3 9 -0.000001249 0.000001042 -0.000000024 4 8 0.000001335 0.000000571 0.000000144 5 1 0.000001531 0.000000607 0.000000081 6 7 0.000000240 0.000001861 0.000000085 7 7 0.000001317 0.000001206 0.000000174 8 7 0.000000453 0.000001705 0.000000081 9 7 0.000000084 -0.000000007 0.000000020 10 7 -0.000001455 -0.000001380 -0.000000068 11 6 0.000001097 0.000001323 0.000000183 12 6 -0.000000177 0.000001989 0.000000086 13 6 0.000000319 0.000001733 0.000000054 14 6 0.000000554 0.000000856 0.000000141 15 6 -0.000000372 0.000000050 -0.000000011 16 6 0.000000122 -0.000000830 -0.000000014 17 6 -0.000000446 -0.000001420 -0.000000123 18 6 -0.000001489 -0.000001379 -0.000000138 19 6 -0.000001735 -0.000000299 -0.000000175 20 6 -0.000001033 0.000000134 0.000000003 21 6 0.000000047 0.000000558 0.000000044 22 6 0.000000420 0.000000114 -0.000000007 23 6 0.000001294 -0.000000683 0.000000027 24 6 0.000000480 -0.000000434 -0.000000004 25 6 0.000000057 -0.000000659 -0.000000024 26 6 0.000000564 -0.000000974 0.000000045 27 6 0.000000221 -0.000000982 0.000000001 28 6 -0.000000737 -0.000000987 0.000000016 29 6 -0.000001303 -0.000000825 0.000000026 30 6 -0.000000858 -0.000000469 -0.000000058 31 6 -0.000001055 -0.000001383 -0.000000496 32 1 0.000001523 0.000001063 0.000000145 33 1 -0.000000708 0.000002339 0.000000054 34 1 0.000000795 -0.000000926 0.000000012 35 1 -0.000001827 -0.000001814 -0.000000234 36 1 -0.000000481 0.000001046 0.000000003 37 1 0.000001830 -0.000001007 0.000000080 38 1 0.000001290 -0.000001055 0.000000014 39 1 0.000000592 -0.000001394 -0.000000059 40 1 -0.000001911 -0.000000662 -0.000000167 41 1 -0.000001202 -0.000000288 -0.000000106 42 1 -0.000000306 0.000002006 0.000000086 43 1 0.000000841 0.000002183 0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002339 RMS 0.000000920 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 0.000000065 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 33 44 81 DE= 1.68D-11 DEPred=-4.49D-12 R=-3.75D+00 Trust test=-3.75D+00 RLast= 4.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00138 0.00209 0.00322 0.00419 0.00868 Eigenvalues --- 0.01108 0.01302 0.01495 0.01583 0.01779 Eigenvalues --- 0.01849 0.01915 0.01958 0.01992 0.02066 Eigenvalues --- 0.02101 0.02120 0.02150 0.02159 0.02176 Eigenvalues --- 0.02201 0.02213 0.02228 0.02257 0.02407 Eigenvalues --- 0.02424 0.02526 0.02569 0.02584 0.02664 Eigenvalues --- 0.02899 0.03578 0.04305 0.05096 0.05461 Eigenvalues --- 0.05727 0.05903 0.06524 0.06882 0.07156 Eigenvalues --- 0.07469 0.08166 0.09206 0.09921 0.12115 Eigenvalues --- 0.12862 0.14105 0.15545 0.15792 0.15859 Eigenvalues --- 0.15929 0.15977 0.16002 0.16008 0.16134 Eigenvalues --- 0.16466 0.17436 0.18548 0.19382 0.20390 Eigenvalues --- 0.21979 0.22345 0.22880 0.23348 0.23716 Eigenvalues --- 0.23868 0.24216 0.24415 0.24723 0.24885 Eigenvalues --- 0.25070 0.25308 0.25943 0.26521 0.27731 Eigenvalues --- 0.29617 0.30145 0.30622 0.30910 0.32098 Eigenvalues --- 0.33188 0.34380 0.34439 0.34945 0.34963 Eigenvalues --- 0.35011 0.35265 0.35296 0.35373 0.35425 Eigenvalues --- 0.35436 0.35463 0.35561 0.35698 0.35852 Eigenvalues --- 0.36111 0.36285 0.36966 0.40356 0.42182 Eigenvalues --- 0.42531 0.43562 0.44295 0.45816 0.46507 Eigenvalues --- 0.46606 0.48032 0.48247 0.49143 0.49534 Eigenvalues --- 0.50633 0.50823 0.51547 0.52349 0.53718 Eigenvalues --- 0.54125 0.56311 0.56478 0.57836 0.60123 Eigenvalues --- 0.64109 0.69217 1.28442 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-8.70596566D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.37898493D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007416 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 0.00000 -0.00000 -0.00000 3.29316 R2 3.24035 0.00000 0.00000 0.00000 0.00000 3.24035 R3 2.53644 -0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 -0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 0.00000 0.00000 -0.00000 -0.00000 2.55981 R8 2.49879 -0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 -0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 -0.00000 0.00000 0.00000 0.00000 2.45932 R14 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 0.00000 0.00000 0.00000 0.00000 2.04127 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 -0.00000 0.00000 -0.00000 -0.00000 2.86813 R19 2.05309 -0.00000 0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R21 2.96607 -0.00000 0.00000 0.00000 0.00000 2.96607 R22 2.77781 -0.00000 0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 -0.00000 0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 0.00000 0.00000 0.00000 0.00000 2.77886 R25 2.99257 0.00000 0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R27 2.04474 -0.00000 0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 -0.00000 0.00000 -0.00000 -0.00000 2.73954 R29 2.55019 0.00000 0.00000 0.00000 0.00000 2.55020 R30 2.05678 -0.00000 0.00000 0.00000 0.00000 2.05678 R31 2.52315 0.00000 0.00000 0.00000 0.00000 2.52315 R32 2.79137 -0.00000 0.00000 -0.00000 -0.00000 2.79136 R33 2.05064 0.00000 0.00000 0.00000 0.00000 2.05064 R34 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R36 2.78902 0.00000 0.00000 0.00000 0.00000 2.78902 R37 2.64634 0.00000 0.00000 -0.00000 -0.00000 2.64634 R38 2.64533 0.00000 0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R41 2.64485 -0.00000 0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 -0.00000 0.00000 0.00000 0.00000 2.04842 R43 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R44 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 R45 2.61928 -0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 R47 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.55370 0.00000 0.00000 0.00000 0.00000 1.55370 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79392 -0.00000 0.00000 -0.00000 -0.00000 1.79392 A4 1.79324 -0.00000 0.00000 -0.00000 -0.00000 1.79324 A5 1.90961 0.00000 0.00000 0.00000 0.00000 1.90961 A6 2.09550 -0.00000 0.00000 -0.00000 -0.00000 2.09550 A7 2.27783 0.00000 0.00000 0.00000 0.00000 2.27783 A8 1.94999 0.00000 0.00000 0.00000 0.00000 1.94999 A9 2.00108 0.00000 0.00000 0.00000 0.00000 2.00108 A10 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A11 2.12379 -0.00000 0.00000 0.00000 0.00000 2.12379 A12 1.92690 0.00000 0.00000 -0.00000 -0.00000 1.92690 A13 2.21214 -0.00000 0.00000 -0.00000 -0.00000 2.21213 A14 2.14415 0.00000 0.00000 0.00000 0.00000 2.14415 A15 1.92601 0.00000 0.00000 -0.00000 -0.00000 1.92600 A16 1.88853 0.00000 0.00000 0.00000 0.00000 1.88853 A17 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A18 1.96016 -0.00000 0.00000 0.00000 0.00000 1.96016 A19 1.87680 0.00000 0.00000 0.00000 0.00000 1.87680 A20 1.90688 0.00000 0.00000 0.00000 0.00000 1.90688 A21 1.97487 0.00000 0.00000 -0.00000 -0.00000 1.97487 A22 2.00860 0.00000 0.00000 -0.00000 -0.00000 2.00859 A23 2.00633 0.00000 0.00000 -0.00000 -0.00000 2.00633 A24 2.11608 -0.00000 0.00000 0.00000 0.00000 2.11609 A25 2.10962 -0.00000 0.00000 0.00001 0.00001 2.10963 A26 2.02926 0.00000 0.00000 -0.00000 -0.00000 2.02926 A27 2.16578 -0.00000 0.00000 -0.00000 -0.00000 2.16577 A28 1.94794 0.00000 0.00000 0.00000 0.00000 1.94794 A29 2.07592 0.00000 0.00000 0.00001 0.00001 2.07593 A30 2.09364 -0.00000 0.00000 -0.00001 -0.00001 2.09364 A31 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A32 2.08174 -0.00000 0.00000 0.00000 0.00000 2.08174 A33 2.10196 0.00000 0.00000 -0.00000 -0.00000 2.10196 A34 2.10946 -0.00000 0.00000 -0.00000 -0.00000 2.10946 A35 2.07600 -0.00000 0.00000 0.00000 0.00000 2.07600 A36 2.08154 0.00000 0.00000 0.00000 0.00000 2.08154 A37 2.03166 0.00000 0.00000 0.00000 0.00000 2.03167 A38 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 A39 2.17064 -0.00000 0.00000 -0.00000 -0.00000 2.17064 A40 2.13431 -0.00000 0.00000 -0.00000 -0.00000 2.13431 A41 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 A42 2.11820 0.00000 0.00000 -0.00000 -0.00000 2.11820 A43 2.09610 0.00000 0.00000 0.00000 0.00000 2.09611 A44 2.19267 0.00000 0.00000 0.00000 0.00000 2.19267 A45 2.02851 -0.00000 0.00000 -0.00000 -0.00000 2.02851 A46 2.13351 0.00000 0.00000 0.00001 0.00001 2.13352 A47 1.92954 -0.00000 0.00000 -0.00000 -0.00000 1.92953 A48 1.94413 -0.00000 0.00000 -0.00000 -0.00000 1.94413 A49 1.99225 0.00000 0.00000 -0.00000 -0.00000 1.99225 A50 2.19586 0.00000 0.00000 0.00000 0.00000 2.19586 A51 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A52 1.93209 -0.00000 0.00000 -0.00000 -0.00000 1.93209 A53 2.10284 0.00000 0.00000 -0.00000 -0.00000 2.10284 A54 2.24820 -0.00000 0.00000 0.00000 0.00000 2.24820 A55 1.99670 -0.00000 0.00000 -0.00000 -0.00000 1.99670 A56 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A57 2.20879 0.00000 0.00000 0.00000 0.00000 2.20879 A58 2.11891 0.00000 0.00000 0.00000 0.00000 2.11891 A59 2.08757 0.00000 0.00000 -0.00000 -0.00000 2.08757 A60 2.07671 -0.00000 0.00000 -0.00000 -0.00000 2.07671 A61 2.10775 -0.00000 0.00000 0.00000 0.00000 2.10775 A62 2.10186 -0.00000 0.00000 0.00000 0.00000 2.10186 A63 2.07351 0.00000 0.00000 -0.00000 -0.00000 2.07351 A64 2.08903 0.00000 0.00000 0.00000 0.00000 2.08904 A65 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A66 2.09439 0.00000 0.00000 -0.00000 -0.00000 2.09439 A67 2.09603 0.00000 0.00000 -0.00000 -0.00000 2.09603 A68 2.09272 -0.00000 0.00000 0.00000 0.00000 2.09272 A69 2.09443 -0.00000 0.00000 0.00000 0.00000 2.09443 A70 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A71 2.09417 0.00000 0.00000 -0.00000 -0.00000 2.09417 A72 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A73 2.10749 -0.00000 0.00000 -0.00000 -0.00000 2.10749 A74 2.07889 0.00000 0.00000 -0.00000 -0.00000 2.07889 A75 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 A76 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 A77 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00773 0.00000 0.00000 0.00000 0.00000 0.00774 D2 3.13443 -0.00000 0.00000 0.00001 0.00001 3.13444 D3 -0.00873 -0.00000 0.00000 -0.00000 -0.00000 -0.00873 D4 3.12197 0.00000 0.00000 0.00000 0.00000 3.12197 D5 -0.84939 0.00000 0.00000 0.00000 0.00000 -0.84939 D6 1.68806 -0.00000 0.00000 0.00000 0.00000 1.68806 D7 2.91111 0.00000 0.00000 -0.00000 -0.00000 2.91111 D8 -0.00816 0.00000 0.00000 0.00000 0.00000 -0.00815 D9 3.13412 0.00000 0.00000 0.00000 0.00000 3.13412 D10 0.00732 -0.00000 0.00000 -0.00000 -0.00000 0.00732 D11 -3.13052 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D12 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 D13 3.11970 0.00000 0.00000 -0.00000 -0.00000 3.11970 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13673 -0.00000 0.00000 -0.00000 -0.00000 -3.13673 D16 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D17 3.13350 -0.00000 0.00000 -0.00000 -0.00000 3.13350 D18 -3.12184 -0.00000 0.00000 0.00001 0.00001 -3.12183 D19 0.01617 -0.00000 0.00000 0.00000 0.00000 0.01617 D20 -0.84256 -0.00000 0.00000 -0.00002 -0.00002 -0.84259 D21 -2.99357 -0.00000 0.00000 -0.00002 -0.00002 -2.99360 D22 1.21626 -0.00000 0.00000 -0.00002 -0.00002 1.21624 D23 2.27260 -0.00000 0.00000 -0.00003 -0.00003 2.27257 D24 0.12159 -0.00000 0.00000 -0.00003 -0.00003 0.12156 D25 -1.95176 -0.00000 0.00000 -0.00003 -0.00003 -1.95179 D26 -0.00443 0.00000 0.00000 -0.00000 -0.00000 -0.00443 D27 -3.13207 0.00000 0.00000 -0.00000 -0.00000 -3.13207 D28 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D29 -3.13471 -0.00000 0.00000 -0.00001 -0.00001 -3.13472 D30 1.17088 -0.00000 0.00000 0.00000 0.00000 1.17088 D31 -1.32503 -0.00000 0.00000 0.00000 0.00000 -1.32502 D32 -2.63034 -0.00000 0.00000 0.00000 0.00000 -2.63034 D33 -3.00356 -0.00000 0.00000 0.00000 0.00000 -3.00356 D34 0.78372 -0.00000 0.00000 0.00000 0.00000 0.78373 D35 -0.52159 -0.00000 0.00000 0.00000 0.00000 -0.52159 D36 -0.90515 -0.00000 0.00000 0.00000 0.00000 -0.90515 D37 2.88213 -0.00000 0.00000 0.00001 0.00001 2.88214 D38 1.57682 -0.00000 0.00000 0.00000 0.00000 1.57682 D39 -0.03496 -0.00000 0.00000 -0.00002 -0.00002 -0.03497 D40 -2.58470 -0.00000 0.00000 -0.00001 -0.00001 -2.58471 D41 2.44943 0.00000 0.00000 -0.00002 -0.00002 2.44941 D42 -0.10031 0.00000 0.00000 -0.00001 -0.00001 -0.10032 D43 0.07800 -0.00000 0.00000 0.00001 0.00001 0.07802 D44 2.67106 -0.00000 0.00000 0.00001 0.00001 2.67106 D45 -2.39295 -0.00000 0.00000 0.00001 0.00001 -2.39294 D46 0.20010 -0.00000 0.00000 0.00001 0.00001 0.20011 D47 -2.89969 0.00000 0.00000 0.00002 0.00002 -2.89967 D48 0.25883 0.00000 0.00000 0.00001 0.00001 0.25884 D49 -0.27818 0.00000 0.00000 0.00001 0.00001 -0.27817 D50 2.88034 -0.00000 0.00000 0.00000 0.00000 2.88035 D51 2.27672 0.00000 0.00000 0.00002 0.00002 2.27674 D52 -0.84794 0.00000 0.00000 0.00001 0.00001 -0.84793 D53 0.06502 0.00000 0.00000 -0.00002 -0.00002 0.06500 D54 3.09161 0.00000 0.00000 -0.00002 -0.00002 3.09159 D55 -2.50838 -0.00000 0.00000 -0.00001 -0.00001 -2.50840 D56 0.51820 -0.00000 0.00000 -0.00001 -0.00001 0.51819 D57 1.22660 -0.00000 0.00000 -0.00003 -0.00003 1.22657 D58 -2.03000 -0.00000 0.00000 -0.00002 -0.00002 -2.03003 D59 -0.22249 -0.00000 0.00000 -0.00001 -0.00001 -0.22250 D60 -2.56454 -0.00000 0.00000 -0.00001 -0.00001 -2.56455 D61 2.28300 -0.00000 0.00000 0.00000 0.00000 2.28300 D62 -0.05905 0.00000 0.00000 0.00000 0.00000 -0.05905 D63 3.13257 -0.00000 0.00000 -0.00000 -0.00000 3.13256 D64 -0.20337 -0.00000 0.00000 -0.00000 -0.00000 -0.20337 D65 -0.02615 0.00000 0.00000 0.00000 0.00000 -0.02615 D66 2.92110 0.00000 0.00000 0.00000 0.00000 2.92110 D67 -2.83580 0.00000 0.00000 -0.00000 -0.00000 -2.83580 D68 0.48865 -0.00000 0.00000 -0.00000 -0.00000 0.48865 D69 0.49639 -0.00000 0.00000 -0.00000 -0.00000 0.49639 D70 -2.46235 -0.00000 0.00000 -0.00000 -0.00000 -2.46235 D71 -0.26150 0.00000 0.00000 0.00000 0.00000 -0.26150 D72 2.68490 0.00000 0.00000 0.00000 0.00000 2.68490 D73 2.76702 0.00000 0.00000 0.00001 0.00001 2.76703 D74 -0.25585 0.00000 0.00000 0.00001 0.00001 -0.25584 D75 -0.07126 -0.00000 0.00000 -0.00007 -0.00007 -0.07132 D76 3.05464 -0.00000 0.00000 -0.00006 -0.00006 3.05457 D77 1.26041 -0.00000 0.00000 -0.00006 -0.00006 1.26035 D78 -1.89688 -0.00000 0.00000 -0.00006 -0.00006 -1.89694 D79 -2.68651 -0.00000 0.00000 -0.00006 -0.00006 -2.68657 D80 0.43938 -0.00000 0.00000 -0.00006 -0.00006 0.43933 D81 0.00837 0.00000 0.00000 0.00000 0.00000 0.00837 D82 3.13965 0.00000 0.00000 0.00001 0.00001 3.13966 D83 -3.12118 -0.00000 0.00000 -0.00000 -0.00000 -3.12118 D84 0.01011 0.00000 0.00000 0.00000 0.00000 0.01011 D85 -2.95280 0.00000 0.00000 -0.00002 -0.00002 -2.95282 D86 0.18931 -0.00000 0.00000 -0.00002 -0.00002 0.18929 D87 0.19953 -0.00000 0.00000 -0.00003 -0.00003 0.19950 D88 -2.94154 -0.00000 0.00000 -0.00003 -0.00003 -2.94157 D89 -3.13219 -0.00000 0.00000 -0.00001 -0.00001 -3.13220 D90 0.02199 -0.00000 0.00000 -0.00001 -0.00001 0.02199 D91 0.00888 -0.00000 0.00000 -0.00000 -0.00000 0.00888 D92 -3.12012 0.00000 0.00000 -0.00000 -0.00000 -3.12012 D93 3.13415 0.00000 0.00000 0.00001 0.00001 3.13416 D94 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00643 D95 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D96 3.13567 -0.00000 0.00000 0.00000 0.00000 3.13567 D97 -0.00477 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D99 3.12443 -0.00000 0.00000 0.00000 0.00000 3.12443 D100 -0.01088 -0.00000 0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13395 -0.00000 0.00000 0.00000 0.00000 3.13395 D104 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D105 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D110 3.14149 0.00000 0.00000 0.00000 0.00000 3.14150 D111 -3.13895 -0.00000 0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 0.00000 -0.00000 -0.00000 0.00163 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 0.000074 0.000004 NO Predicted change in Energy=-4.194176D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695188 5.257360 7.294660 2 9 0 -1.100803 8.022624 3.890857 3 9 0 3.912780 9.708401 3.997512 4 8 0 3.114895 5.640144 4.848044 5 1 0 3.295283 5.419607 3.912570 6 7 0 5.250525 7.453934 0.932587 7 7 0 4.383892 6.031045 2.448360 8 7 0 4.972046 7.081508 3.069453 9 7 0 2.056557 7.510324 8.469266 10 7 0 -0.504455 9.396226 15.391969 11 6 0 4.574761 6.304183 1.169958 12 6 0 5.477666 7.916564 2.150314 13 6 0 4.954528 7.172651 4.519343 14 6 0 3.552113 6.930112 5.046578 15 6 0 2.440525 8.033175 4.940764 16 6 0 1.079862 7.561364 4.597988 17 6 0 0.133635 8.438792 4.214181 18 6 0 0.374042 9.858594 4.381522 19 6 0 1.662472 10.257968 4.341341 20 6 0 2.679051 9.399455 4.452114 21 6 0 3.098798 7.552797 6.298592 22 6 0 2.318391 6.883502 7.359211 23 6 0 1.041497 5.476976 8.864600 24 6 0 1.332527 6.725931 9.338967 25 6 0 0.939166 7.282753 10.647956 26 6 0 0.403055 6.470687 11.655032 27 6 0 0.027934 7.009332 12.875180 28 6 0 0.191286 8.379782 13.107649 29 6 0 0.732496 9.200500 12.112328 30 6 0 1.102106 8.651016 10.894699 31 6 0 -0.193495 8.942210 14.371085 32 1 0 4.213660 5.649957 0.389950 33 1 0 5.989102 8.831526 2.408644 34 1 0 0.850598 6.506683 4.674634 35 1 0 -0.454872 10.488559 4.698793 36 1 0 3.738224 8.328434 6.707345 37 1 0 0.478194 4.686925 9.339009 38 1 0 0.285158 5.404501 11.496205 39 1 0 -0.384976 6.373608 13.650011 40 1 0 0.859612 10.261530 12.294782 41 1 0 1.521815 9.280147 10.119015 42 1 0 5.338621 8.148625 4.802754 43 1 0 5.601539 6.395984 4.935175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200973 0.000000 3 F 5.966629 5.290485 0.000000 4 O 2.854474 4.936044 4.232109 0.000000 5 H 3.745018 5.108986 4.333852 0.977900 0.000000 6 N 7.611920 7.029519 4.033107 4.814723 4.103870 7 N 5.595921 6.010746 4.018055 2.742561 1.924275 8 N 5.649573 6.199991 2.980588 2.947868 2.506849 9 N 2.566346 5.585087 5.317301 4.210808 5.164206 10 N 9.356017 11.598189 12.224691 11.763597 12.729027 11 C 6.848339 6.524443 4.474593 4.012540 3.153008 12 C 6.916849 6.805659 3.011924 4.247649 3.755414 13 C 4.689778 6.146908 2.790623 2.416790 2.488861 14 C 3.361568 4.917205 2.991574 1.376442 1.906190 15 C 3.715037 3.693700 2.421496 2.487965 2.935734 16 C 3.599875 2.338395 3.604964 2.809801 3.156741 17 C 4.695669 1.342226 3.992592 4.137889 4.382062 18 C 5.603851 2.405558 3.562680 5.052251 5.334620 19 C 5.807687 3.582651 2.341821 4.867297 5.124417 20 C 5.119082 4.061769 1.350628 3.805146 4.063254 21 C 2.869024 4.863597 3.256404 2.400540 3.206588 22 C 1.742666 5.001796 4.671525 2.913128 3.869966 23 C 1.714717 5.983969 7.059587 4.523088 5.441089 24 C 2.543111 6.106096 6.639576 4.952188 5.916476 25 C 3.989784 7.096990 7.678187 6.408662 7.374824 26 C 4.706869 8.059312 9.024333 7.374210 8.331596 27 C 6.082052 9.111469 10.059324 8.708555 9.671152 28 C 6.767724 9.313769 9.930224 9.180097 10.146276 29 C 6.299608 8.505349 8.730545 8.433374 9.386111 30 C 4.982864 7.368954 7.522576 7.048313 8.000136 31 C 8.198843 10.559546 11.183003 10.608364 11.574145 32 H 7.360152 6.791863 5.438382 4.591512 3.647646 33 H 7.421961 7.288212 2.757630 4.939297 4.599961 34 H 3.023024 2.592363 4.481791 2.430639 2.781899 35 H 6.223080 2.674103 4.491862 6.022677 6.354217 36 H 3.735027 5.607343 3.045976 3.327528 4.058108 37 H 2.446597 6.580462 8.095876 5.294298 6.157846 38 H 4.434277 8.161909 9.376225 7.229176 8.159204 39 H 6.779645 9.923344 11.079815 9.500616 10.453334 40 H 7.123280 8.915261 8.858469 9.049719 9.981893 41 H 4.918318 6.873823 6.585812 6.600808 7.521232 42 H 5.276704 6.504891 2.261490 3.352534 3.523520 43 H 4.703532 6.975525 3.834479 2.600440 2.705153 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185728 6.622391 6.151579 0.000000 10 N 15.683304 14.239291 13.681900 7.618349 0.000000 11 C 1.354596 1.321116 2.090491 7.815115 15.415083 12 C 1.322301 2.200081 1.340816 7.197094 14.605362 13 C 3.609925 2.432665 1.452857 4.910616 12.367651 14 C 4.481508 2.872440 2.438883 3.779964 11.382644 15 C 4.929209 3.741293 3.288780 3.587636 10.943423 16 C 5.553480 4.228403 4.209011 3.992910 11.062857 17 C 6.158033 5.194233 5.153915 4.760823 11.236850 18 C 6.438760 5.870787 5.529500 5.005485 11.055111 19 C 5.688263 5.371813 4.760344 4.974395 11.294005 20 C 4.773321 4.274072 3.541532 4.482614 11.393646 21 C 5.782189 4.334914 3.762779 2.408297 9.953450 22 C 7.086910 5.395315 5.048079 1.301417 8.877357 23 C 9.194624 7.255806 7.183833 2.306760 7.768980 24 C 9.303114 7.567969 7.258053 1.376907 6.866135 25 C 10.630405 8.981441 8.587102 2.459074 5.390406 26 C 11.808284 10.040078 9.744791 3.736847 4.831878 27 C 13.042188 11.342398 10.981882 4.876309 3.509263 28 C 13.216854 11.692517 11.194041 5.074425 2.595252 29 C 12.183994 10.806036 10.209677 4.228681 3.510613 30 C 10.857535 9.432657 8.869851 2.845151 4.833406 31 C 14.575512 13.098806 12.564708 6.476457 1.159755 32 H 2.150321 2.100300 3.131170 8.566761 16.166500 33 H 2.149883 3.228153 2.129234 7.344496 14.527626 34 H 5.853167 4.203177 4.460198 4.106198 11.182437 35 H 7.479626 6.953238 6.611670 5.421589 10.748938 36 H 6.033211 4.881991 4.038737 2.569372 9.724362 37 H 10.054821 8.033815 8.076885 3.349518 7.731846 38 H 11.850952 9.952671 9.787206 4.090807 5.633324 39 H 13.952020 12.179345 11.880531 5.838950 3.490690 40 H 12.500487 11.281382 10.589208 4.861727 3.493136 41 H 10.081111 8.808354 8.150732 2.477881 5.650070 42 H 3.933008 3.307389 2.068199 4.962124 12.158517 43 H 4.154899 2.792865 2.084975 5.128201 12.475142 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057805 3.615133 1.517752 0.000000 15 C 4.665121 4.126068 2.690411 1.569578 0.000000 16 C 5.054326 5.045588 3.894910 2.590703 1.480373 17 C 5.792016 5.752472 4.993721 3.828184 2.452384 18 C 6.371344 5.898877 5.311698 4.372464 2.813406 19 C 5.845640 4.983821 4.515362 3.891366 2.431949 20 C 4.893564 3.915289 3.184489 2.685755 1.470508 21 C 5.480912 4.795784 2.598840 1.469956 1.583599 22 C 6.613143 6.179064 3.885572 2.621547 2.680588 23 C 8.507393 8.409091 6.088381 4.795006 4.887527 24 C 8.799015 8.383109 6.045430 4.836616 4.720248 25 C 10.198412 9.654513 7.327697 6.190903 5.948887 26 C 11.285727 10.871150 8.492745 7.334801 7.188467 27 C 12.577087 12.064220 9.701444 8.585635 8.356065 28 C 12.885318 12.174710 9.894677 8.853111 8.478044 29 C 11.953540 11.108864 8.921387 7.939127 7.464004 30 C 10.589502 9.805571 7.594201 6.569975 6.133714 31 C 14.281638 13.511523 11.255678 10.248148 9.833380 32 H 1.080193 3.135937 4.463112 4.874487 5.434486 33 H 3.149947 1.079563 2.877023 4.063618 4.431861 34 H 5.117925 5.456163 4.160514 2.759677 2.220106 35 H 7.433631 6.950173 6.347366 5.370235 3.804048 36 H 5.954833 4.895082 2.757278 2.179011 2.211788 37 H 9.280668 9.332879 7.031756 5.736361 5.864529 38 H 11.217910 10.982635 8.579392 7.389057 7.384398 39 H 13.429652 12.999782 10.607444 9.477839 9.305300 40 H 12.378394 11.390150 9.314878 8.419285 7.845153 41 H 9.912743 9.000462 6.897926 5.947638 5.404929 42 H 4.145197 2.666200 1.086450 2.176198 2.903676 43 H 3.903788 3.175368 1.093047 2.120814 3.559837 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449702 0.000000 19 C 2.770735 2.379687 1.349505 0.000000 20 C 2.440750 2.731049 2.351352 1.335196 0.000000 21 C 2.639741 3.731213 4.051685 3.634806 2.644960 22 C 3.101258 4.133195 4.636625 4.574362 3.861516 23 C 4.748697 5.587751 6.304130 6.610851 6.126782 24 C 4.820650 5.534859 5.942098 6.128655 5.730811 25 C 6.058014 6.586256 6.798714 7.010596 6.774665 26 C 7.172832 7.701448 8.023883 8.331848 8.101844 27 C 8.362010 8.778806 8.965507 9.276409 9.148178 28 C 8.594981 8.893851 8.852433 9.085159 9.063498 29 C 7.698879 7.957359 7.767042 7.897552 7.906172 30 C 6.390337 6.753688 6.664068 6.770732 6.674865 31 C 9.951964 10.174632 10.047548 10.284531 10.336662 32 H 5.584062 6.248915 6.956144 6.584513 5.737153 33 H 5.523330 6.140089 6.039537 4.948715 3.931253 34 H 1.082030 2.111658 3.398283 3.852578 3.429415 35 H 3.306665 2.186946 1.088400 2.159650 3.326931 36 H 3.479177 4.384188 4.366755 3.691858 2.712010 37 H 5.576889 6.360747 7.164753 7.577316 7.136768 38 H 7.271108 7.890358 8.394376 8.754725 8.444501 39 H 9.246385 9.673099 9.931069 10.292309 10.156049 40 H 8.159659 8.315379 7.938376 7.993861 8.096973 41 H 5.799248 6.123887 5.879695 5.861522 5.785085 42 H 4.303932 5.246188 5.267682 4.263367 2.959870 43 H 4.681600 5.881401 6.294674 5.548316 4.218426 21 22 23 24 25 21 C 0.000000 22 C 1.477126 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612105 2.217249 1.367338 0.000000 25 C 4.863528 3.588525 2.540012 1.475885 0.000000 26 C 6.093393 4.721548 3.030113 2.508630 1.400381 27 C 7.278535 5.973939 4.411370 3.779826 2.421907 28 C 7.449885 6.309356 5.210817 4.270904 2.795154 29 C 6.489518 5.520478 4.950541 3.764978 2.421746 30 C 5.130016 4.135594 3.768224 2.485830 1.399849 31 C 8.828069 7.727498 6.622268 5.706386 4.230651 32 H 6.306803 7.326954 9.050537 9.462745 10.891052 33 H 5.012056 6.463515 8.798362 8.610842 9.787074 34 H 2.964118 3.082752 4.318860 4.694287 6.024176 35 H 4.879203 5.269274 6.686481 6.235654 6.900223 36 H 1.085153 2.128070 4.478493 3.909070 4.945361 37 H 4.932031 3.482942 1.080072 2.210754 2.943494 38 H 6.288634 4.841095 2.739096 2.738035 2.162194 39 H 8.220130 6.866030 5.073356 4.653929 3.404737 40 H 6.950214 6.156214 5.889923 4.632596 3.404626 41 H 4.479536 3.740984 4.033407 2.677372 2.146821 42 H 2.758505 4.154250 6.488572 6.216918 7.366907 43 H 3.075847 4.110071 6.089248 6.142208 7.426975 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787387 2.424782 1.398981 0.000000 30 C 2.412594 2.787701 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454822 3.721375 32 H 11.920418 13.238171 13.615113 12.733382 11.359484 33 H 11.057720 12.182131 12.177334 11.042171 9.794307 34 H 6.994823 8.257021 8.663656 7.911377 6.584120 35 H 8.078898 8.898957 8.693292 7.617706 6.647556 36 H 6.249335 7.317683 7.317602 6.245698 4.958540 37 H 2.924281 4.254505 5.284142 5.303615 4.303889 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156611 3.406543 3.871659 40 H 3.871461 3.406662 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393066 2.145382 1.083350 42 H 8.609820 9.729617 9.773422 8.703603 7.437221 43 H 8.496252 9.720337 9.999781 9.115066 7.800385 31 32 33 34 35 31 C 0.000000 32 H 15.024449 0.000000 33 H 13.466133 4.165297 0.000000 34 H 10.052018 5.513863 6.078144 0.000000 35 H 9.798609 7.985823 7.036713 4.190486 0.000000 36 H 8.635279 6.878208 4.878359 3.973547 5.126643 37 H 6.624228 9.745091 9.776390 5.020617 7.487401 38 H 4.583604 11.783134 11.263358 6.933134 8.520569 39 H 2.674757 14.053481 13.154413 9.061001 9.852006 40 H 2.675944 13.200047 11.229083 8.495034 7.712228 41 H 4.597454 10.727488 8.922317 6.146863 5.894605 42 H 11.080931 5.194393 2.573178 4.780663 6.249052 43 H 11.362309 4.810596 3.530642 4.759368 7.313355 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588340 2.281594 0.000000 39 H 8.307993 4.709002 2.455022 0.000000 40 H 6.575920 6.321257 4.955649 4.301347 0.000000 41 H 4.178244 4.774436 4.294951 4.954973 2.477011 42 H 2.494207 7.495648 8.824397 10.685701 8.980889 43 H 3.216659 6.968738 8.502591 10.572949 9.570378 41 42 43 41 H 0.000000 42 H 6.641610 0.000000 43 H 7.199635 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248724 0.0642515 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8899201071 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8558030495 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000038 0.000014 -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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2660 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1917 70. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001473 -0.000000368 0.000000214 2 9 0.000000047 -0.000002124 -0.000000112 3 9 -0.000001014 0.000001168 -0.000000166 4 8 0.000001444 0.000000628 -0.000000342 5 1 0.000001551 0.000000531 0.000000540 6 7 0.000000645 0.000001707 0.000000271 7 7 0.000001025 0.000001293 -0.000000121 8 7 0.000000707 0.000001898 0.000000416 9 7 -0.000000104 0.000000220 -0.000000119 10 7 -0.000001558 -0.000001292 -0.000000063 11 6 0.000000661 0.000001080 0.000000044 12 6 -0.000000231 0.000002336 -0.000000207 13 6 0.000000751 0.000001913 0.000000060 14 6 -0.000000143 0.000000345 0.000000280 15 6 0.000000250 0.000000510 -0.000000356 16 6 0.000000092 -0.000000671 0.000000009 17 6 -0.000000883 -0.000001970 -0.000000072 18 6 -0.000001324 -0.000000904 -0.000000020 19 6 -0.000001483 -0.000000357 -0.000000128 20 6 -0.000001850 -0.000000262 0.000000064 21 6 0.000000388 0.000000724 -0.000000152 22 6 0.000000475 0.000000248 0.000000054 23 6 0.000001303 -0.000000839 0.000000054 24 6 0.000000467 -0.000000625 0.000000118 25 6 0.000000103 -0.000000758 -0.000000064 26 6 0.000000573 -0.000001167 -0.000000025 27 6 0.000000064 -0.000001509 0.000000046 28 6 -0.000000743 -0.000000973 -0.000000120 29 6 -0.000001069 -0.000000412 -0.000000382 30 6 -0.000000799 -0.000000347 -0.000000015 31 6 -0.000001064 -0.000001361 -0.000000139 32 1 0.000001449 0.000001084 0.000000248 33 1 -0.000000623 0.000002211 0.000000192 34 1 0.000000825 -0.000000919 0.000000035 35 1 -0.000001906 -0.000001934 -0.000000260 36 1 -0.000000474 0.000000859 0.000000110 37 1 0.000001871 -0.000000905 0.000000075 38 1 0.000001290 -0.000000917 0.000000077 39 1 0.000000594 -0.000001392 -0.000000093 40 1 -0.000001946 -0.000000662 -0.000000182 41 1 -0.000001265 -0.000000308 -0.000000004 42 1 -0.000000271 0.000001926 0.000000094 43 1 0.000000700 0.000002293 0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002336 RMS 0.000000938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000370 RMS 0.000000114 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 31 32 33 41 44 82 DE= 2.73D-11 DEPred=-4.19D-11 R=-6.51D-01 Trust test=-6.51D-01 RLast= 1.87D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00204 0.00289 0.00307 0.00421 0.00872 Eigenvalues --- 0.01118 0.01316 0.01488 0.01587 0.01765 Eigenvalues --- 0.01842 0.01897 0.01943 0.02019 0.02068 Eigenvalues --- 0.02100 0.02105 0.02150 0.02158 0.02173 Eigenvalues --- 0.02201 0.02213 0.02231 0.02265 0.02404 Eigenvalues --- 0.02422 0.02524 0.02556 0.02584 0.02699 Eigenvalues --- 0.02810 0.03598 0.04229 0.05102 0.05457 Eigenvalues --- 0.05692 0.05871 0.06510 0.06829 0.07086 Eigenvalues --- 0.07443 0.08162 0.09223 0.10005 0.12104 Eigenvalues --- 0.12809 0.14331 0.15508 0.15770 0.15833 Eigenvalues --- 0.15926 0.15978 0.16002 0.16008 0.16128 Eigenvalues --- 0.16520 0.17389 0.18358 0.19275 0.20387 Eigenvalues --- 0.21976 0.22372 0.22870 0.23241 0.23701 Eigenvalues --- 0.23859 0.24205 0.24379 0.24720 0.24864 Eigenvalues --- 0.25066 0.25246 0.25939 0.26394 0.27743 Eigenvalues --- 0.29598 0.29972 0.30478 0.30995 0.32063 Eigenvalues --- 0.33166 0.34021 0.34355 0.34818 0.34942 Eigenvalues --- 0.34994 0.35257 0.35296 0.35370 0.35423 Eigenvalues --- 0.35434 0.35451 0.35555 0.35699 0.35820 Eigenvalues --- 0.36106 0.36212 0.36695 0.40077 0.42183 Eigenvalues --- 0.42517 0.43464 0.44234 0.45831 0.46536 Eigenvalues --- 0.46622 0.47924 0.48039 0.49102 0.49569 Eigenvalues --- 0.50485 0.50746 0.51459 0.52270 0.53536 Eigenvalues --- 0.54118 0.56298 0.56451 0.57853 0.60020 Eigenvalues --- 0.64094 0.68195 1.28347 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.63904563D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04034540D-03 Quartic linear search produced a step of -0.67950. Iteration 1 RMS(Cart)= 0.00005264 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24035 -0.00000 -0.00000 -0.00000 -0.00000 3.24035 R3 2.53644 -0.00000 -0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 -0.00000 -0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 -0.00000 -0.00000 -0.00000 -0.00000 2.60110 R7 2.55981 0.00000 0.00000 0.00000 0.00000 2.55982 R8 2.49879 0.00000 -0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 -0.00000 -0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 -0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 0.00000 -0.00000 0.00000 -0.00000 2.45932 R14 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R15 2.19162 0.00000 0.00000 0.00000 0.00000 2.19162 R16 2.04127 -0.00000 -0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86813 0.00000 0.00000 0.00000 0.00000 2.86814 R19 2.05309 -0.00000 0.00000 -0.00000 0.00000 2.05309 R20 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 0.00000 -0.00000 0.00000 -0.00000 2.96607 R22 2.77781 -0.00000 0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 -0.00000 0.00000 -0.00000 0.00000 2.79750 R24 2.77886 -0.00000 -0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 -0.00000 0.00000 0.00000 0.00000 2.99257 R26 2.54414 -0.00000 -0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 -0.00000 0.00000 -0.00000 0.00000 2.04474 R28 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R29 2.55020 0.00000 -0.00000 0.00000 -0.00000 2.55019 R30 2.05678 -0.00000 -0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 -0.00000 -0.00000 0.00000 -0.00000 2.52315 R32 2.79136 0.00000 0.00000 0.00000 0.00000 2.79137 R33 2.05064 -0.00000 -0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 -0.00000 -0.00000 0.00000 -0.00000 2.58389 R35 2.04104 -0.00000 -0.00000 -0.00000 -0.00000 2.04104 R36 2.78902 -0.00000 -0.00000 -0.00000 -0.00000 2.78902 R37 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R38 2.64533 0.00000 0.00000 0.00000 0.00000 2.64533 R39 2.61822 -0.00000 0.00000 -0.00000 0.00000 2.61822 R40 2.04918 -0.00000 -0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 0.00000 0.00000 -0.00000 0.00000 2.64485 R42 2.04842 -0.00000 -0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 0.00000 0.00000 -0.00000 0.00000 2.64369 R44 2.71270 0.00000 0.00000 -0.00000 -0.00000 2.71270 R45 2.61928 -0.00000 -0.00000 -0.00000 -0.00000 2.61927 R46 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 -0.00000 -0.00000 -0.00000 -0.00000 2.04723 A1 1.55370 0.00000 -0.00000 0.00000 0.00000 1.55370 A2 1.86579 0.00000 -0.00000 0.00000 0.00000 1.86580 A3 1.79392 0.00000 0.00000 0.00000 0.00000 1.79392 A4 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A5 1.90961 -0.00000 -0.00000 -0.00000 -0.00000 1.90961 A6 2.09550 -0.00000 0.00000 -0.00000 -0.00000 2.09550 A7 2.27783 0.00000 -0.00000 0.00000 0.00000 2.27783 A8 1.94999 -0.00000 -0.00000 -0.00000 -0.00000 1.94999 A9 2.00108 -0.00000 -0.00000 -0.00000 -0.00000 2.00108 A10 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A11 2.12379 -0.00000 -0.00000 -0.00000 -0.00000 2.12379 A12 1.92690 -0.00000 0.00000 0.00000 0.00000 1.92690 A13 2.21213 0.00000 0.00000 0.00000 0.00000 2.21214 A14 2.14415 -0.00000 -0.00000 -0.00000 -0.00000 2.14415 A15 1.92600 -0.00000 0.00000 0.00000 0.00000 1.92601 A16 1.88853 0.00000 -0.00000 0.00000 0.00000 1.88853 A17 1.90492 0.00000 0.00000 -0.00000 0.00000 1.90492 A18 1.96016 0.00000 -0.00000 -0.00000 -0.00000 1.96016 A19 1.87680 -0.00000 -0.00000 -0.00000 -0.00000 1.87680 A20 1.90688 -0.00000 -0.00000 -0.00000 -0.00000 1.90688 A21 1.97487 -0.00000 0.00000 0.00000 0.00000 1.97487 A22 2.00859 0.00000 0.00000 0.00000 0.00000 2.00860 A23 2.00633 -0.00000 0.00000 0.00000 0.00000 2.00633 A24 2.11609 0.00000 -0.00000 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0.00000 0.00001 -0.03496 D40 -2.58471 0.00000 0.00001 -0.00000 0.00000 -2.58470 D41 2.44941 0.00000 0.00001 0.00000 0.00002 2.44943 D42 -0.10032 0.00000 0.00001 0.00000 0.00001 -0.10031 D43 0.07802 -0.00000 -0.00001 -0.00000 -0.00001 0.07800 D44 2.67106 -0.00000 -0.00000 -0.00000 -0.00001 2.67106 D45 -2.39294 0.00000 -0.00001 -0.00000 -0.00001 -2.39295 D46 0.20011 0.00000 -0.00000 -0.00000 -0.00000 0.20010 D47 -2.89967 -0.00000 -0.00001 -0.00000 -0.00002 -2.89969 D48 0.25884 -0.00000 -0.00001 -0.00000 -0.00001 0.25883 D49 -0.27817 0.00000 -0.00001 -0.00000 -0.00001 -0.27818 D50 2.88035 0.00000 -0.00000 -0.00000 -0.00000 2.88034 D51 2.27674 0.00000 -0.00001 -0.00000 -0.00001 2.27673 D52 -0.84793 0.00000 -0.00001 -0.00000 -0.00001 -0.84794 D53 0.06500 -0.00000 0.00002 0.00000 0.00002 0.06502 D54 3.09159 0.00000 0.00001 0.00000 0.00002 3.09161 D55 -2.50840 -0.00000 0.00001 0.00000 0.00001 -2.50839 D56 0.51819 0.00000 0.00001 0.00000 0.00001 0.51820 D57 1.22657 0.00000 0.00002 0.00000 0.00002 1.22660 D58 -2.03003 0.00000 0.00002 0.00000 0.00002 -2.03001 D59 -0.22250 0.00000 0.00001 0.00000 0.00001 -0.22249 D60 -2.56455 0.00000 0.00001 0.00000 0.00001 -2.56454 D61 2.28300 -0.00000 -0.00000 -0.00000 -0.00000 2.28300 D62 -0.05905 -0.00000 -0.00000 -0.00000 -0.00000 -0.05905 D63 3.13256 -0.00000 0.00000 0.00000 0.00000 3.13257 D64 -0.20337 -0.00000 0.00000 0.00000 0.00000 -0.20337 D65 -0.02615 -0.00000 -0.00000 -0.00000 -0.00000 -0.02615 D66 2.92110 -0.00000 -0.00000 0.00000 -0.00000 2.92110 D67 -2.83580 0.00000 0.00000 0.00000 0.00000 -2.83580 D68 0.48865 -0.00000 0.00000 -0.00000 0.00000 0.48865 D69 0.49639 -0.00000 0.00000 0.00000 0.00000 0.49639 D70 -2.46235 -0.00000 0.00000 -0.00000 -0.00000 -2.46235 D71 -0.26150 -0.00000 -0.00000 0.00000 -0.00000 -0.26150 D72 2.68490 -0.00000 -0.00000 0.00000 0.00000 2.68491 D73 2.76703 0.00000 -0.00001 -0.00000 -0.00001 2.76703 D74 -0.25584 -0.00000 -0.00000 -0.00000 -0.00000 -0.25585 D75 -0.07132 0.00000 0.00005 0.00000 0.00005 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0.00163 -0.00000 0.00000 0.00000 0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-3.214671D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695258 5.257332 7.294678 2 9 0 -1.100812 8.022679 3.890979 3 9 0 3.912791 9.708390 3.997488 4 8 0 3.114893 5.640138 4.848029 5 1 0 3.295272 5.419605 3.912553 6 7 0 5.250500 7.453924 0.932558 7 7 0 4.383864 6.031042 2.448336 8 7 0 4.972035 7.081497 3.069426 9 7 0 2.056576 7.510317 8.469261 10 7 0 -0.504555 9.396252 15.391912 11 6 0 4.574724 6.304180 1.169932 12 6 0 5.477657 7.916549 2.150284 13 6 0 4.954534 7.172635 4.519317 14 6 0 3.552124 6.930100 5.046568 15 6 0 2.440547 8.033176 4.940780 16 6 0 1.079869 7.561384 4.598037 17 6 0 0.133640 8.438828 4.214271 18 6 0 0.374070 9.858626 4.381623 19 6 0 1.662503 10.257983 4.341406 20 6 0 2.679075 9.399456 4.452134 21 6 0 3.098837 7.552780 6.298595 22 6 0 2.318431 6.883486 7.359215 23 6 0 1.041552 5.476954 8.864611 24 6 0 1.332554 6.725920 9.338966 25 6 0 0.939169 7.282750 10.647944 26 6 0 0.403084 6.470681 11.655032 27 6 0 0.027937 7.009333 12.875169 28 6 0 0.191237 8.379794 13.107614 29 6 0 0.732422 9.200515 12.112282 30 6 0 1.102058 8.651023 10.894664 31 6 0 -0.193571 8.942229 14.371038 32 1 0 4.213608 5.649959 0.389928 33 1 0 5.989106 8.831504 2.408611 34 1 0 0.850596 6.506705 4.674678 35 1 0 -0.454827 10.488596 4.698927 36 1 0 3.738279 8.328405 6.707346 37 1 0 0.478257 4.686899 9.339026 38 1 0 0.285229 5.404488 11.496222 39 1 0 -0.384953 6.373607 13.650009 40 1 0 0.859498 10.261553 12.294718 41 1 0 1.521748 9.280156 10.118972 42 1 0 5.338635 8.148606 4.802727 43 1 0 5.601546 6.395963 4.935138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200992 0.000000 3 F 5.966644 5.290481 0.000000 4 O 2.854470 4.936053 4.232108 0.000000 5 H 3.745017 5.109013 4.333847 0.977900 0.000000 6 N 7.611921 7.029574 4.033098 4.814723 4.103869 7 N 5.595915 6.010783 4.018043 2.742557 1.924271 8 N 5.649567 6.200020 2.980581 2.947868 2.506848 9 N 2.566346 5.585005 5.317312 4.210810 5.164207 10 N 9.356015 11.598004 12.224699 11.763599 12.729026 11 C 6.848338 6.524496 4.474581 4.012537 3.153005 12 C 6.916847 6.805699 3.011920 4.247650 3.755413 13 C 4.689766 6.146919 2.790625 2.416791 2.488861 14 C 3.361563 4.917208 2.991579 1.376442 1.906190 15 C 3.715051 3.693700 2.421496 2.487966 2.935739 16 C 3.599894 2.338396 3.604961 2.809805 3.156758 17 C 4.695687 1.342226 3.992589 4.137896 4.382084 18 C 5.603867 2.405558 3.562679 5.052255 5.334638 19 C 5.807702 3.582650 2.341822 4.867298 5.124427 20 C 5.119096 4.061768 1.350629 3.805147 4.063258 21 C 2.869024 4.863587 3.256420 2.400541 3.206590 22 C 1.742666 5.001764 4.671539 2.913129 3.869968 23 C 1.714717 5.983933 7.059600 4.523086 5.441087 24 C 2.543111 6.106015 6.639588 4.952188 5.916475 25 C 3.989784 7.096872 7.678198 6.408663 7.374824 26 C 4.706868 8.059214 9.024344 7.374211 8.331596 27 C 6.082050 9.111345 10.059335 8.708557 9.671153 28 C 6.767722 9.313607 9.930233 9.180099 10.146275 29 C 6.299607 8.505167 8.730553 8.433375 9.386109 30 C 4.982863 7.368790 7.522585 7.048314 8.000134 31 C 8.198841 10.559370 11.183011 10.608366 11.574144 32 H 7.360151 6.791923 5.438368 4.591507 3.647642 33 H 7.421960 7.288248 2.757634 4.939299 4.599961 34 H 3.023042 2.592366 4.481787 2.430643 2.781916 35 H 6.223094 2.674102 4.491863 6.022680 6.354235 36 H 3.735021 5.607334 3.046005 3.327529 4.058108 37 H 2.446598 6.580434 8.095889 5.294295 6.157844 38 H 4.434276 8.161848 9.376236 7.229177 8.159205 39 H 6.779644 9.923233 11.079826 9.500618 10.453336 40 H 7.123279 8.915055 8.858476 9.049721 9.981891 41 H 4.918317 6.873643 6.585820 6.600808 7.521228 42 H 5.276693 6.504893 2.261497 3.352536 3.523520 43 H 4.703510 6.975535 3.834482 2.600444 2.705154 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354679 0.000000 9 N 8.185733 6.622390 6.151585 0.000000 10 N 15.683311 14.239292 13.681915 7.618349 0.000000 11 C 1.354596 1.321116 2.090491 7.815115 15.415080 12 C 1.322300 2.200081 1.340816 7.197103 14.605379 13 C 3.609925 2.432665 1.452857 4.910626 12.367678 14 C 4.481512 2.872439 2.438885 3.779966 11.382649 15 C 4.929220 3.741296 3.288782 3.587616 10.943389 16 C 5.553508 4.228421 4.209026 3.992861 11.062770 17 C 6.158079 5.194262 5.153939 4.760752 11.236709 18 C 6.438806 5.870813 5.529520 5.005413 11.054964 19 C 5.688296 5.371829 4.760357 4.974349 11.293910 20 C 4.773337 4.274076 3.541537 4.482595 11.393606 21 C 5.782195 4.334913 3.762779 2.408298 9.953454 22 C 7.086914 5.395314 5.048080 1.301417 8.877357 23 C 9.194625 7.255801 7.183831 2.306760 7.768977 24 C 9.303117 7.567967 7.258056 1.376907 6.866135 25 C 10.630409 8.981440 8.587109 2.459074 5.390405 26 C 11.808288 10.040077 9.744795 3.736846 4.831878 27 C 13.042192 11.342398 10.981890 4.876309 3.509263 28 C 13.216859 11.692517 11.194053 5.074426 2.595252 29 C 12.183999 10.806037 10.209691 4.228683 3.510612 30 C 10.857541 9.432657 8.869864 2.845154 4.833405 31 C 14.575517 13.098807 12.564722 6.476458 1.159756 32 H 2.150321 2.100299 3.131170 8.566758 16.166487 33 H 2.149884 3.228152 2.129233 7.344508 14.527652 34 H 5.853191 4.203193 4.460210 4.106152 11.182353 35 H 7.479675 6.953264 6.611689 5.421504 10.748749 36 H 6.033217 4.881989 4.038737 2.569384 9.724383 37 H 10.054822 8.033809 8.076882 3.349518 7.731840 38 H 11.850954 9.952669 9.787206 4.090805 5.633324 39 H 13.952024 12.179345 11.880537 5.838949 3.490690 40 H 12.500494 11.281383 10.589226 4.861730 3.493136 41 H 10.081117 8.808354 8.150747 2.477885 5.650069 42 H 3.933009 3.307389 2.068199 4.962136 12.158550 43 H 4.154896 2.792867 2.084975 5.128218 12.475188 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537594 0.000000 14 C 4.057806 3.615138 1.517752 0.000000 15 C 4.665129 4.126076 2.690408 1.569576 0.000000 16 C 5.054352 5.045609 3.894914 2.590704 1.480374 17 C 5.792058 5.752506 4.993728 3.828186 2.452385 18 C 6.371384 5.898910 5.311701 4.372464 2.813406 19 C 5.845667 4.983846 4.515362 3.891365 2.431947 20 C 4.893574 3.915302 3.184488 2.685756 1.470507 21 C 5.480914 4.795789 2.598837 1.469956 1.583599 22 C 6.613144 6.179069 3.885572 2.621547 2.680583 23 C 8.507390 8.409093 6.088379 4.795004 4.887526 24 C 8.799013 8.383115 6.045437 4.836616 4.720234 25 C 10.198410 9.654522 7.327712 6.190905 5.948865 26 C 11.285726 10.871157 8.492754 7.334801 7.188451 27 C 12.577085 12.064230 9.701458 8.585637 8.356044 28 C 12.885316 12.174724 9.894700 8.853114 8.478014 29 C 11.953537 11.108880 8.921415 7.939132 7.463967 30 C 10.589499 9.805586 7.594226 6.569980 6.133680 31 C 14.281636 13.511538 11.255704 10.248153 9.833347 32 H 1.080193 3.135937 4.463112 4.874487 5.434494 33 H 3.149947 1.079563 2.877023 4.063623 4.431870 34 H 5.117947 5.456181 4.160518 2.759677 2.220106 35 H 7.433675 6.950206 6.347366 5.370233 3.804047 36 H 5.954836 4.895087 2.757273 2.179012 2.211792 37 H 9.280664 9.332880 7.031752 5.736358 5.864531 38 H 11.217909 10.982638 8.579392 7.389055 7.384391 39 H 13.429651 12.999790 10.607455 9.477840 9.305283 40 H 12.378390 11.390170 9.314912 8.419292 7.845112 41 H 9.912739 9.000479 6.897956 5.947644 5.404888 42 H 4.145198 2.666202 1.086450 2.176198 2.903669 43 H 3.903789 3.175366 1.093047 2.120814 3.559833 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770734 2.379687 1.349505 0.000000 20 C 2.440749 2.731049 2.351353 1.335196 0.000000 21 C 2.639736 3.731204 4.051674 3.634799 2.644963 22 C 3.101239 4.133167 4.636599 4.574346 3.861514 23 C 4.748682 5.587725 6.304107 6.610840 6.126782 24 C 4.820608 5.534794 5.942035 6.128617 5.730797 25 C 6.057954 6.586163 6.798621 7.010538 6.774642 26 C 7.172785 7.701372 8.023807 8.331802 8.101826 27 C 8.361952 8.778712 8.965411 9.276349 9.148155 28 C 8.594903 8.893725 8.852304 9.085077 9.063464 29 C 7.698789 7.957216 7.766892 7.897456 7.906130 30 C 6.390252 6.753556 6.663931 6.770644 6.674828 31 C 9.951880 10.174497 10.047408 10.284442 10.336624 32 H 5.584089 6.248962 6.956188 6.584542 5.737163 33 H 5.523350 6.140121 6.039569 4.948740 3.931267 34 H 1.082030 2.111658 3.398284 3.852577 3.429413 35 H 3.306665 2.186946 1.088400 2.159651 3.326932 36 H 3.479174 4.384180 4.366745 3.691855 2.712018 37 H 5.576879 6.360727 7.164737 7.577310 7.136771 38 H 7.271081 7.890312 8.394329 8.754696 8.444492 39 H 9.246335 9.673015 9.930984 10.292256 10.156029 40 H 8.159557 8.315216 7.938202 7.993748 8.096924 41 H 5.799151 6.123738 5.879537 5.861418 5.785040 42 H 4.303931 5.246188 5.267676 4.263360 2.959865 43 H 4.681604 5.881407 6.294674 5.548313 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540011 1.475884 0.000000 26 C 6.093393 4.721547 3.030113 2.508630 1.400381 27 C 7.278536 5.973939 4.411369 3.779825 2.421907 28 C 7.449888 6.309356 5.210815 4.270903 2.795154 29 C 6.489523 5.520479 4.950539 3.764978 2.421746 30 C 5.130022 4.135596 3.768222 2.485830 1.399849 31 C 8.828072 7.727498 6.622265 5.706385 4.230650 32 H 6.306805 7.326954 9.050532 9.462740 10.891044 33 H 5.012062 6.463521 8.798366 8.610852 9.787089 34 H 2.964113 3.082733 4.318841 4.694243 6.024118 35 H 4.879188 5.269241 6.686451 6.235577 6.900107 36 H 1.085153 2.128072 4.478493 3.909078 4.945374 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288631 4.841092 2.739097 2.738034 2.162194 39 H 8.220129 6.866028 5.073355 4.653928 3.404737 40 H 6.950221 6.156216 5.889920 4.632596 3.404626 41 H 4.479544 3.740987 4.033405 2.677372 2.146821 42 H 2.758500 4.154250 6.488571 6.216927 7.366924 43 H 3.075840 4.110070 6.089244 6.142220 7.426998 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454134 1.435497 2.454822 3.721374 32 H 11.920413 13.238164 13.615102 12.733369 11.359473 33 H 11.057731 12.182145 12.177355 11.042197 9.794330 34 H 6.994777 8.256964 8.663580 7.911291 6.584039 35 H 8.078802 8.898834 8.693127 7.617515 6.647385 36 H 6.249340 7.317693 7.317621 6.245725 4.958566 37 H 2.924280 4.254502 5.284137 5.303609 4.303884 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156611 3.406543 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871012 3.393065 2.145382 1.083350 42 H 8.609830 9.729634 9.773449 8.703637 7.437252 43 H 8.496267 9.720361 9.999819 9.115112 7.800426 31 32 33 34 35 31 C 0.000000 32 H 15.024437 0.000000 33 H 13.466158 4.165298 0.000000 34 H 10.051938 5.513886 6.078160 0.000000 35 H 9.798430 7.985873 7.036745 4.190486 0.000000 36 H 8.635299 6.878211 4.878366 3.973542 5.126627 37 H 6.624222 9.745086 9.776393 5.020605 7.487379 38 H 4.583604 11.783132 11.263362 6.933108 8.520508 39 H 2.674757 14.053476 13.154425 9.060952 9.851897 40 H 2.675944 13.200033 11.229114 8.494938 7.712006 41 H 4.597454 10.727475 8.922344 6.146772 5.894409 42 H 11.080962 5.194393 2.573179 4.780662 6.249043 43 H 11.362352 4.810596 3.530637 4.759373 7.313351 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588337 2.281598 0.000000 39 H 8.307998 4.709001 2.455022 0.000000 40 H 6.575953 6.321251 4.955649 4.301348 0.000000 41 H 4.178280 4.774431 4.294951 4.954973 2.477011 42 H 2.494202 7.495645 8.824397 10.685714 8.980932 43 H 3.216647 6.968731 8.502592 10.572967 9.570434 41 42 43 41 H 0.000000 42 H 6.641648 0.000000 43 H 7.199684 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248744 0.0642519 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8913362852 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8572191977 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-97198.chk" B after Tr= -0.000035 0.000021 -0.000014 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. B after Tr= 0.000017 -0.000004 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3063. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2758 1316. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3063. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2315 1584. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001504 -0.000000255 0.000000047 2 9 -0.000000239 -0.000002298 -0.000000144 3 9 -0.000001395 0.000001041 0.000000021 4 8 0.000001363 0.000000527 0.000000099 5 1 0.000001525 0.000000624 0.000000157 6 7 0.000000338 0.000001701 0.000000107 7 7 0.000001014 0.000001368 0.000000109 8 7 0.000000482 0.000001644 0.000000127 9 7 0.000000022 -0.000000030 -0.000000063 10 7 -0.000001484 -0.000001390 -0.000000176 11 6 0.000000948 0.000001390 0.000000101 12 6 0.000000048 0.000001965 0.000000114 13 6 0.000000382 0.000001753 0.000000141 14 6 0.000000522 0.000000853 0.000000054 15 6 -0.000000275 0.000000146 -0.000000012 16 6 0.000000119 -0.000000782 0.000000006 17 6 -0.000000396 -0.000001484 -0.000000076 18 6 -0.000001499 -0.000001338 -0.000000184 19 6 -0.000001588 -0.000000413 -0.000000184 20 6 -0.000001022 0.000000167 -0.000000046 21 6 -0.000000026 0.000000591 0.000000057 22 6 0.000000481 0.000000128 0.000000041 23 6 0.000001365 -0.000000681 0.000000059 24 6 0.000000484 -0.000000414 0.000000052 25 6 0.000000114 -0.000000623 -0.000000030 26 6 0.000000516 -0.000000956 -0.000000023 27 6 0.000000133 -0.000001170 -0.000000076 28 6 -0.000000733 -0.000001030 -0.000000102 29 6 -0.000001173 -0.000000728 -0.000000099 30 6 -0.000000740 -0.000000559 -0.000000065 31 6 -0.000001127 -0.000001232 -0.000000088 32 1 0.000001454 0.000001100 0.000000151 33 1 -0.000000627 0.000002322 0.000000080 34 1 0.000000777 -0.000000934 0.000000017 35 1 -0.000001852 -0.000001799 -0.000000227 36 1 -0.000000510 0.000001032 0.000000004 37 1 0.000001837 -0.000001031 0.000000075 38 1 0.000001223 -0.000001036 0.000000010 39 1 0.000000516 -0.000001389 -0.000000057 40 1 -0.000001878 -0.000000641 -0.000000136 41 1 -0.000001169 -0.000000302 -0.000000067 42 1 -0.000000288 0.000001992 0.000000077 43 1 0.000000857 0.000002172 0.000000147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002322 RMS 0.000000910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000417 RMS 0.000000089 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 32 33 44 83 DE= -4.00D-11 DEPred=-3.21D-11 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= -1 1 0 Eigenvalues --- 0.00174 0.00208 0.00296 0.00392 0.00863 Eigenvalues --- 0.01129 0.01330 0.01467 0.01595 0.01759 Eigenvalues --- 0.01846 0.01888 0.01949 0.02015 0.02065 Eigenvalues --- 0.02100 0.02132 0.02150 0.02160 0.02174 Eigenvalues --- 0.02204 0.02213 0.02228 0.02295 0.02405 Eigenvalues --- 0.02425 0.02522 0.02555 0.02590 0.02718 Eigenvalues --- 0.02846 0.03646 0.04597 0.05081 0.05322 Eigenvalues --- 0.05724 0.05907 0.06528 0.06848 0.07187 Eigenvalues --- 0.07527 0.08170 0.09195 0.10033 0.12128 Eigenvalues --- 0.12811 0.13983 0.15553 0.15782 0.15848 Eigenvalues --- 0.15928 0.15978 0.16002 0.16007 0.16134 Eigenvalues --- 0.16512 0.17433 0.18557 0.19413 0.20374 Eigenvalues --- 0.21961 0.22264 0.22864 0.23185 0.23689 Eigenvalues --- 0.23856 0.24218 0.24436 0.24732 0.24859 Eigenvalues --- 0.25066 0.25291 0.25932 0.26409 0.27447 Eigenvalues --- 0.29527 0.30193 0.30661 0.31289 0.32161 Eigenvalues --- 0.33133 0.34322 0.34495 0.34870 0.34956 Eigenvalues --- 0.35037 0.35275 0.35300 0.35370 0.35425 Eigenvalues --- 0.35437 0.35444 0.35554 0.35702 0.35888 Eigenvalues --- 0.36106 0.36342 0.36810 0.40345 0.42183 Eigenvalues --- 0.42521 0.43290 0.44211 0.45826 0.46582 Eigenvalues --- 0.46623 0.48026 0.48355 0.49182 0.49498 Eigenvalues --- 0.50559 0.50863 0.51555 0.52372 0.53523 Eigenvalues --- 0.54232 0.56279 0.56574 0.57854 0.60215 Eigenvalues --- 0.64095 0.68830 1.28336 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-2.11403712D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46311 0.53689 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003140 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 -0.00000 0.00000 -0.00000 3.29316 R2 3.24035 0.00000 0.00000 -0.00000 -0.00000 3.24035 R3 2.53644 0.00000 0.00000 -0.00000 0.00000 2.53644 R4 2.55232 -0.00000 -0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 -0.00000 0.00000 -0.00000 0.00000 1.84796 R6 2.60110 -0.00000 0.00000 -0.00000 0.00000 2.60110 R7 2.55982 -0.00000 -0.00000 0.00000 -0.00000 2.55982 R8 2.49879 0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 0.00000 -0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 0.00000 0.00000 -0.00000 0.00000 2.49655 R11 2.53378 0.00000 -0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 0.00000 -0.00000 0.00000 0.00000 2.60198 R15 2.19162 -0.00000 -0.00000 0.00000 -0.00000 2.19162 R16 2.04127 -0.00000 0.00000 -0.00000 0.00000 2.04127 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 0.00000 -0.00000 0.00000 -0.00000 2.86814 R19 2.05309 0.00000 -0.00000 0.00000 0.00000 2.05309 R20 2.06556 -0.00000 0.00000 -0.00000 0.00000 2.06556 R21 2.96607 -0.00000 0.00000 -0.00000 0.00000 2.96607 R22 2.77781 0.00000 0.00000 0.00000 0.00000 2.77781 R23 2.79750 -0.00000 -0.00000 0.00000 0.00000 2.79750 R24 2.77886 -0.00000 0.00000 -0.00000 0.00000 2.77886 R25 2.99257 -0.00000 -0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 -0.00000 0.00000 -0.00000 0.00000 2.54414 R27 2.04474 -0.00000 -0.00000 0.00000 0.00000 2.04474 R28 2.73954 -0.00000 -0.00000 0.00000 -0.00000 2.73954 R29 2.55019 0.00000 0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 0.00000 0.00000 -0.00000 0.00000 2.05678 R31 2.52315 0.00000 0.00000 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0.00091 -0.00000 -0.00000 -0.00000 -0.00000 0.00091 D110 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 -0.00000 -0.00000 0.00000 0.00000 -3.13895 D112 0.00163 0.00000 -0.00000 -0.00000 -0.00000 0.00163 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 0.000031 0.000004 NO Predicted change in Energy=-7.499723D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695277 5.257325 7.294690 2 9 0 -1.100813 8.022639 3.890978 3 9 0 3.912781 9.708384 3.997484 4 8 0 3.114906 5.640132 4.848036 5 1 0 3.295266 5.419608 3.912554 6 7 0 5.250507 7.453947 0.932559 7 7 0 4.383826 6.031080 2.448325 8 7 0 4.972031 7.081511 3.069424 9 7 0 2.056585 7.510314 8.469266 10 7 0 -0.504574 9.396270 15.391901 11 6 0 4.574694 6.304223 1.169924 12 6 0 5.477678 7.916555 2.150289 13 6 0 4.954537 7.172638 4.519315 14 6 0 3.552130 6.930098 5.046571 15 6 0 2.440546 8.033166 4.940783 16 6 0 1.079870 7.561364 4.598043 17 6 0 0.133636 8.438798 4.214268 18 6 0 0.374057 9.858599 4.381609 19 6 0 1.662488 10.257964 4.341391 20 6 0 2.679066 9.399445 4.452128 21 6 0 3.098841 7.552778 6.298597 22 6 0 2.318442 6.883482 7.359221 23 6 0 1.041572 5.476946 8.864622 24 6 0 1.332567 6.725916 9.338973 25 6 0 0.939177 7.282749 10.647949 26 6 0 0.403046 6.470692 11.655021 27 6 0 0.027893 7.009348 12.875154 28 6 0 0.191234 8.379802 13.107612 29 6 0 0.732465 9.200512 12.112295 30 6 0 1.102106 8.651016 10.894681 31 6 0 -0.193583 8.942242 14.371031 32 1 0 4.213556 5.650021 0.389913 33 1 0 5.989156 8.831492 2.408624 34 1 0 0.850603 6.506683 4.674693 35 1 0 -0.454844 10.488567 4.698906 36 1 0 3.738278 8.328409 6.707345 37 1 0 0.478284 4.686889 9.339039 38 1 0 0.285155 5.404504 11.496202 39 1 0 -0.385034 6.373631 13.649982 40 1 0 0.859572 10.261544 12.294740 41 1 0 1.521830 9.280140 10.119000 42 1 0 5.338638 8.148608 4.802730 43 1 0 5.601552 6.395965 4.935130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200994 0.000000 3 F 5.966642 5.290482 0.000000 4 O 2.854470 4.936050 4.232105 0.000000 5 H 3.745016 5.108987 4.333836 0.977900 0.000000 6 N 7.611932 7.029574 4.033083 4.814736 4.103885 7 N 5.595913 6.010725 4.018001 2.742556 1.924273 8 N 5.649570 6.200008 2.980564 2.947872 2.506856 9 N 2.566346 5.585012 5.317312 4.210811 5.164204 10 N 9.356017 11.598000 12.224696 11.763601 12.729024 11 C 6.848342 6.524451 4.474543 4.012544 3.153014 12 C 6.916858 6.805718 3.011923 4.247663 3.755429 13 C 4.689766 6.146916 2.790622 2.416790 2.488866 14 C 3.361563 4.917206 2.991576 1.376442 1.906188 15 C 3.715050 3.693701 2.421496 2.487967 2.935727 16 C 3.599893 2.338396 3.604961 2.809804 3.156738 17 C 4.695689 1.342226 3.992590 4.137894 4.382059 18 C 5.603873 2.405558 3.562679 5.052254 5.334615 19 C 5.807705 3.582650 2.341821 4.867297 5.124407 20 C 5.119097 4.061769 1.350629 3.805146 4.063243 21 C 2.869024 4.863589 3.256418 2.400542 3.206587 22 C 1.742666 5.001769 4.671538 2.913130 3.869965 23 C 1.714717 5.983937 7.059599 4.523086 5.441085 24 C 2.543111 6.106020 6.639588 4.952189 5.916473 25 C 3.989784 7.096876 7.678197 6.408664 7.374822 26 C 4.706869 8.059188 9.024343 7.374216 8.331598 27 C 6.082051 9.111321 10.059333 8.708561 9.671153 28 C 6.767723 9.313608 9.930230 9.180100 10.146273 29 C 6.299608 8.505196 8.730551 8.433374 9.386104 30 C 4.982864 7.368824 7.522583 7.048312 8.000128 31 C 8.198843 10.559368 11.183009 10.608368 11.574142 32 H 7.360154 6.791854 5.438321 4.591513 3.647649 33 H 7.421974 7.288297 2.757671 4.939314 4.599978 34 H 3.023038 2.592365 4.481788 2.430643 2.781900 35 H 6.223103 2.674102 4.491862 6.022680 6.354213 36 H 3.735021 5.607337 3.046003 3.327530 4.058108 37 H 2.446597 6.580437 8.095888 5.294295 6.157842 38 H 4.434277 8.161800 9.376237 7.229185 8.159211 39 H 6.779644 9.923191 11.079824 9.500623 10.453338 40 H 7.123280 8.915101 8.858472 9.049717 9.981883 41 H 4.918319 6.873706 6.585818 6.600804 7.521220 42 H 5.276690 6.504897 2.261502 3.352535 3.523524 43 H 4.703510 6.975530 3.834481 2.600438 2.705159 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185735 6.622379 6.151584 0.000000 10 N 15.683308 14.239281 13.681913 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815108 15.415069 12 C 1.322301 2.200080 1.340816 7.197109 14.605383 13 C 3.609925 2.432666 1.452858 4.910627 12.367682 14 C 4.481518 2.872427 2.438884 3.779966 11.382649 15 C 4.929223 3.741261 3.288776 3.587616 10.943384 16 C 5.553514 4.228378 4.209020 3.992862 11.062763 17 C 6.158077 5.194206 5.153926 4.760758 11.236706 18 C 6.438793 5.870752 5.529503 5.005425 11.054966 19 C 5.688280 5.371771 4.760338 4.974358 11.293912 20 C 4.773326 4.274028 3.541522 4.482599 11.393604 21 C 5.782197 4.334899 3.762777 2.408299 9.953454 22 C 7.086919 5.395304 5.048080 1.301417 8.877357 23 C 9.194634 7.255798 7.183833 2.306760 7.768979 24 C 9.303122 7.567959 7.258057 1.376907 6.866136 25 C 10.630413 8.981431 8.587109 2.459074 5.390406 26 C 11.808297 10.040076 9.744804 3.736849 4.831879 27 C 13.042199 11.342395 10.981897 4.876311 3.509264 28 C 13.216859 11.692507 11.194052 5.074426 2.595252 29 C 12.183994 10.806019 10.209682 4.228679 3.510613 30 C 10.857536 9.432639 8.869854 2.845149 4.833406 31 C 14.575516 13.098796 12.564721 6.476458 1.159755 32 H 2.150321 2.100299 3.131170 8.566747 16.166471 33 H 2.149884 3.228152 2.129233 7.344522 14.527663 34 H 5.853206 4.203163 4.460211 4.106148 11.182342 35 H 7.479660 6.953203 6.611672 5.421520 10.748755 36 H 6.033214 4.881977 4.038733 2.569384 9.724384 37 H 10.054832 8.033807 8.076884 3.349518 7.731844 38 H 11.850970 9.952677 9.787224 4.090812 5.633324 39 H 13.952034 12.179346 11.880549 5.838953 3.490691 40 H 12.500483 11.281360 10.589211 4.861724 3.493136 41 H 10.081107 8.808329 8.150729 2.477876 5.650070 42 H 3.933007 3.307388 2.068199 4.962134 12.158550 43 H 4.154892 2.792883 2.084977 5.128224 12.475202 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480927 2.537593 0.000000 14 C 4.057802 3.615147 1.517752 0.000000 15 C 4.665106 4.126092 2.690408 1.569577 0.000000 16 C 5.054325 5.045630 3.894913 2.590703 1.480374 17 C 5.792015 5.752524 4.993726 3.828185 2.452385 18 C 6.371331 5.898921 5.311699 4.372464 2.813406 19 C 5.845615 4.983854 4.515360 3.891365 2.431947 20 C 4.893533 3.915311 3.184486 2.685755 1.470508 21 C 5.480905 4.795797 2.598838 1.469956 1.583598 22 C 6.613140 6.179077 3.885573 2.621547 2.680583 23 C 8.507392 8.409103 6.088379 4.795004 4.887525 24 C 8.799010 8.383123 6.045439 4.836617 4.720232 25 C 10.198404 9.654529 7.327714 6.190906 5.948863 26 C 11.285727 10.871171 8.492767 7.334807 7.188444 27 C 12.577083 12.064242 9.701470 8.585641 8.356036 28 C 12.885307 12.174729 9.894702 8.853115 8.478009 29 C 11.953523 11.108878 8.921407 7.939128 7.463968 30 C 10.589486 9.805584 7.594216 6.569975 6.133682 31 C 14.281626 13.511543 11.255707 10.248153 9.833342 32 H 1.080193 3.135938 4.463113 4.874479 5.434461 33 H 3.149947 1.079563 2.877021 4.063639 4.431906 34 H 5.117934 5.456205 4.160518 2.759677 2.220106 35 H 7.433620 6.950217 6.347365 5.370234 3.804048 36 H 5.954826 4.895089 2.757275 2.179012 2.211791 37 H 9.280668 9.332890 7.031752 5.736357 5.864529 38 H 11.217917 10.982659 8.579416 7.389066 7.384382 39 H 13.429653 12.999806 10.607474 9.477847 9.305272 40 H 12.378371 11.390161 9.314897 8.419285 7.845115 41 H 9.912720 9.000470 6.897935 5.947634 5.404897 42 H 4.145196 2.666201 1.086451 2.176198 2.903674 43 H 3.903797 3.175355 1.093047 2.120813 3.559834 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770734 2.379687 1.349505 0.000000 20 C 2.440750 2.731049 2.351353 1.335196 0.000000 21 C 2.639736 3.731206 4.051679 3.634803 2.644964 22 C 3.101240 4.133173 4.636608 4.574353 3.861517 23 C 4.748680 5.587728 6.304115 6.610846 6.126784 24 C 4.820607 5.534799 5.942045 6.128624 5.730800 25 C 6.057952 6.586167 6.798630 7.010546 6.774644 26 C 7.172768 7.701353 8.023795 8.331795 8.101822 27 C 8.361935 8.778694 8.965399 9.276342 9.148150 28 C 8.594899 8.893726 8.852310 9.085082 9.063464 29 C 7.698798 7.957238 7.766920 7.897475 7.906136 30 C 6.390266 6.753584 6.663965 6.770667 6.674836 31 C 9.951875 10.174496 10.047412 10.284445 10.336623 32 H 5.584046 6.248897 6.956114 6.584471 5.737110 33 H 5.523393 6.140168 6.039616 4.948784 3.931308 34 H 1.082030 2.111658 3.398284 3.852577 3.429414 35 H 3.306666 2.186946 1.088400 2.159651 3.326932 36 H 3.479174 4.384183 4.366751 3.691860 2.712020 37 H 5.576878 6.360730 7.164745 7.577315 7.136773 38 H 7.271054 7.890277 8.394302 8.754681 8.444486 39 H 9.246310 9.672985 9.930960 10.292242 10.156021 40 H 8.159574 8.315252 7.938245 7.993776 8.096933 41 H 5.799180 6.123790 5.879597 5.861458 5.785055 42 H 4.303935 5.246193 5.267682 4.263366 2.959871 43 H 4.681601 5.881404 6.294674 5.548314 4.218425 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889206 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540012 1.475885 0.000000 26 C 6.093398 4.721550 3.030111 2.508631 1.400382 27 C 7.278540 5.973941 4.411368 3.779826 2.421907 28 C 7.449888 6.309357 5.210816 4.270904 2.795154 29 C 6.489518 5.520477 4.950542 3.764978 2.421746 30 C 5.130016 4.135593 3.768225 2.485830 1.399849 31 C 8.828072 7.727499 6.622267 5.706386 4.230651 32 H 6.306792 7.326946 9.050532 9.462733 10.891035 33 H 5.012077 6.463536 8.798379 8.610866 9.787102 34 H 2.964111 3.082730 4.318835 4.694237 6.024111 35 H 4.879195 5.269253 6.686463 6.235591 6.900121 36 H 1.085153 2.128072 4.478494 3.909079 4.945374 37 H 4.932031 3.482942 1.080072 2.210753 2.943494 38 H 6.288641 4.841099 2.739093 2.738036 2.162194 39 H 8.220135 6.866032 5.073353 4.653929 3.404737 40 H 6.950213 6.156212 5.889924 4.632596 3.404626 41 H 4.479533 3.740981 4.033410 2.677372 2.146821 42 H 2.758500 4.154248 6.488569 6.216925 7.366922 43 H 3.075845 4.110074 6.089247 6.142226 7.427007 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412595 2.787701 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920409 13.238157 13.615089 12.733351 11.359456 33 H 11.057751 12.182164 12.177367 11.042201 9.794335 34 H 6.994755 8.256942 8.663571 7.911296 6.584047 35 H 8.078789 8.898822 8.693137 7.617554 6.647429 36 H 6.249351 7.317701 7.317621 6.245716 4.958555 37 H 2.924275 4.254501 5.284141 5.303616 4.303891 38 H 1.084380 2.131482 3.384946 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609841 9.729643 9.773448 8.703624 7.437236 43 H 8.496293 9.720386 9.999831 9.115108 7.800418 31 32 33 34 35 31 C 0.000000 32 H 15.024422 0.000000 33 H 13.466169 4.165298 0.000000 34 H 10.051928 5.513860 6.078201 0.000000 35 H 9.798437 7.985794 7.036791 4.190486 0.000000 36 H 8.635300 6.878197 4.878375 3.973541 5.126635 37 H 6.624227 9.745088 9.776405 5.020598 7.487391 38 H 4.583604 11.783135 11.263390 6.933075 8.520477 39 H 2.674758 14.053471 13.154448 9.060923 9.851869 40 H 2.675944 13.200010 11.229112 8.494950 7.712063 41 H 4.597454 10.727455 8.922342 6.146795 5.894485 42 H 11.080961 5.194391 2.573178 4.780666 6.249050 43 H 11.362366 4.810609 3.530617 4.759370 7.313352 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588356 2.281583 0.000000 39 H 8.308012 4.708996 2.455021 0.000000 40 H 6.575937 6.321260 4.955649 4.301348 0.000000 41 H 4.178256 4.774440 4.294951 4.954973 2.477011 42 H 2.494201 7.495642 8.824419 10.685730 8.980910 43 H 3.216656 6.968733 8.502632 10.573001 9.570420 41 42 43 41 H 0.000000 42 H 6.641620 0.000000 43 H 7.199660 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248751 0.0642519 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8919417634 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8578246569 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000059 -0.000042 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1224 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2498 1751. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001535 -0.000000327 0.000000079 2 9 -0.000000107 -0.000002238 -0.000000080 3 9 -0.000001260 0.000001006 -0.000000095 4 8 0.000001305 0.000000541 0.000000058 5 1 0.000001520 0.000000619 0.000000182 6 7 0.000000302 0.000001831 0.000000024 7 7 0.000001220 0.000001207 0.000000136 8 7 0.000000489 0.000001672 0.000000208 9 7 0.000000004 0.000000030 0.000000024 10 7 -0.000001479 -0.000001373 -0.000000094 11 6 0.000001018 0.000001390 0.000000233 12 6 -0.000000128 0.000001979 -0.000000043 13 6 0.000000357 0.000001749 0.000000047 14 6 0.000000417 0.000000913 0.000000125 15 6 -0.000000184 0.000000038 -0.000000193 16 6 0.000000091 -0.000000755 -0.000000014 17 6 -0.000000613 -0.000001515 -0.000000168 18 6 -0.000001455 -0.000001272 -0.000000159 19 6 -0.000001626 -0.000000369 -0.000000151 20 6 -0.000001144 0.000000176 0.000000132 21 6 0.000000184 0.000000550 0.000000097 22 6 0.000000359 0.000000168 -0.000000017 23 6 0.000001292 -0.000000647 -0.000000005 24 6 0.000000510 -0.000000451 0.000000032 25 6 0.000000052 -0.000000673 -0.000000037 26 6 0.000000589 -0.000000973 -0.000000006 27 6 0.000000173 -0.000001150 -0.000000007 28 6 -0.000000727 -0.000001021 -0.000000080 29 6 -0.000001234 -0.000000698 -0.000000130 30 6 -0.000000849 -0.000000489 -0.000000037 31 6 -0.000001087 -0.000001314 -0.000000284 32 1 0.000001519 0.000001077 0.000000183 33 1 -0.000000677 0.000002337 0.000000097 34 1 0.000000811 -0.000000977 0.000000006 35 1 -0.000001832 -0.000001843 -0.000000180 36 1 -0.000000458 0.000000997 0.000000023 37 1 0.000001843 -0.000001000 0.000000076 38 1 0.000001312 -0.000001035 0.000000049 39 1 0.000000615 -0.000001394 -0.000000041 40 1 -0.000001939 -0.000000656 -0.000000164 41 1 -0.000001228 -0.000000290 -0.000000082 42 1 -0.000000312 0.000001990 0.000000102 43 1 0.000000825 0.000002191 0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002337 RMS 0.000000917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000033 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 33 44 84 DE= 3.64D-11 DEPred=-7.50D-11 R=-4.85D-01 Trust test=-4.85D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00182 0.00191 0.00302 0.00399 0.00856 Eigenvalues --- 0.01114 0.01260 0.01459 0.01579 0.01735 Eigenvalues --- 0.01844 0.01861 0.01946 0.02001 0.02054 Eigenvalues --- 0.02100 0.02118 0.02150 0.02158 0.02172 Eigenvalues --- 0.02202 0.02212 0.02226 0.02265 0.02394 Eigenvalues --- 0.02413 0.02518 0.02565 0.02581 0.02670 Eigenvalues --- 0.02698 0.03621 0.04402 0.05074 0.05438 Eigenvalues --- 0.05724 0.05859 0.06493 0.06798 0.07121 Eigenvalues --- 0.07509 0.08171 0.09219 0.09927 0.12151 Eigenvalues --- 0.12859 0.13980 0.15485 0.15789 0.15872 Eigenvalues --- 0.15937 0.15978 0.16002 0.16008 0.16129 Eigenvalues --- 0.16474 0.17368 0.18500 0.19347 0.20349 Eigenvalues --- 0.21980 0.22418 0.22876 0.23279 0.23695 Eigenvalues --- 0.23864 0.24160 0.24363 0.24720 0.24881 Eigenvalues --- 0.25063 0.25296 0.25941 0.26475 0.27462 Eigenvalues --- 0.29441 0.29571 0.30382 0.30841 0.32017 Eigenvalues --- 0.33192 0.34153 0.34343 0.34763 0.34930 Eigenvalues --- 0.34965 0.35255 0.35295 0.35371 0.35423 Eigenvalues --- 0.35431 0.35458 0.35555 0.35656 0.35773 Eigenvalues --- 0.36097 0.36201 0.36626 0.39972 0.42144 Eigenvalues --- 0.42523 0.43122 0.43719 0.45821 0.46284 Eigenvalues --- 0.46606 0.47722 0.48029 0.48988 0.49556 Eigenvalues --- 0.50387 0.50714 0.51525 0.52236 0.53547 Eigenvalues --- 0.53948 0.56291 0.56667 0.57859 0.59774 Eigenvalues --- 0.64095 0.67979 1.28417 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-2.01166628D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79389 0.20611 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000692 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24035 -0.00000 0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 -0.00000 -0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 -0.00000 -0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 0.00000 -0.00000 0.00000 -0.00000 2.60110 R7 2.55982 0.00000 0.00000 0.00000 0.00000 2.55982 R8 2.49879 -0.00000 -0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 -0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 -0.00000 -0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 -0.00000 -0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R14 2.60198 -0.00000 -0.00000 0.00000 0.00000 2.60198 R15 2.19162 0.00000 0.00000 0.00000 0.00000 2.19162 R16 2.04127 -0.00000 -0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 0.00000 -0.00000 0.00000 -0.00000 2.04008 R18 2.86814 0.00000 0.00000 0.00000 0.00000 2.86814 R19 2.05309 -0.00000 -0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 -0.00000 -0.00000 -0.00000 -0.00000 2.96607 R22 2.77781 -0.00000 -0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 -0.00000 -0.00000 0.00000 0.00000 2.79750 R24 2.77886 -0.00000 -0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 0.00000 0.00000 0.00000 0.00000 2.99257 R26 2.54414 0.00000 -0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 0.00000 -0.00000 0.00000 0.00000 2.04474 R28 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R29 2.55019 0.00000 0.00000 -0.00000 0.00000 2.55019 R30 2.05678 -0.00000 -0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 0.00000 0.00000 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-3.13220 D90 0.02199 0.00000 0.00000 -0.00000 0.00000 0.02199 D91 0.00888 -0.00000 0.00000 0.00000 0.00000 0.00888 D92 -3.12012 0.00000 0.00000 0.00000 0.00000 -3.12012 D93 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D94 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D95 -0.00693 -0.00000 -0.00000 -0.00000 -0.00000 -0.00693 D96 3.13567 -0.00000 -0.00000 -0.00000 -0.00000 3.13567 D97 -0.00477 0.00000 -0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D99 3.12443 -0.00000 -0.00000 -0.00000 -0.00000 3.12443 D100 -0.01088 -0.00000 -0.00000 0.00000 -0.00000 -0.01088 D101 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13395 -0.00000 -0.00000 -0.00000 -0.00000 3.13395 D104 -0.00421 -0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D105 0.00330 -0.00000 -0.00000 0.00000 0.00000 0.00330 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D108 -0.00186 -0.00000 -0.00000 0.00000 -0.00000 -0.00186 D109 0.00091 0.00000 0.00000 -0.00000 0.00000 0.00091 D110 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D111 -3.13895 0.00000 -0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 -0.00000 0.00000 0.00163 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=-5.871444D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695270 5.257328 7.294685 2 9 0 -1.100815 8.022645 3.890981 3 9 0 3.912779 9.708386 3.997480 4 8 0 3.114904 5.640134 4.848035 5 1 0 3.295271 5.419607 3.912554 6 7 0 5.250507 7.453940 0.932559 7 7 0 4.383840 6.031070 2.448329 8 7 0 4.972034 7.081509 3.069425 9 7 0 2.056582 7.510315 8.469264 10 7 0 -0.504566 9.396265 15.391905 11 6 0 4.574705 6.304211 1.169927 12 6 0 5.477673 7.916555 2.150287 13 6 0 4.954537 7.172640 4.519316 14 6 0 3.552128 6.930099 5.046570 15 6 0 2.440546 8.033168 4.940781 16 6 0 1.079869 7.561367 4.598040 17 6 0 0.133635 8.438803 4.214270 18 6 0 0.374057 9.858603 4.381615 19 6 0 1.662488 10.257967 4.341395 20 6 0 2.679065 9.399447 4.452128 21 6 0 3.098839 7.552780 6.298596 22 6 0 2.318438 6.883484 7.359219 23 6 0 1.041564 5.476950 8.864618 24 6 0 1.332562 6.725918 9.338970 25 6 0 0.939175 7.282750 10.647947 26 6 0 0.403050 6.470691 11.655021 27 6 0 0.027899 7.009345 12.875156 28 6 0 0.191236 8.379800 13.107612 29 6 0 0.732461 9.200511 12.112295 30 6 0 1.102100 8.651017 10.894679 31 6 0 -0.193577 8.942238 14.371033 32 1 0 4.213575 5.650002 0.389919 33 1 0 5.989142 8.831497 2.408620 34 1 0 0.850603 6.506686 4.674687 35 1 0 -0.454843 10.488570 4.698916 36 1 0 3.738277 8.328409 6.707345 37 1 0 0.478275 4.686893 9.339034 38 1 0 0.285163 5.404502 11.496203 39 1 0 -0.385023 6.373627 13.649984 40 1 0 0.859565 10.261544 12.294739 41 1 0 1.521820 9.280142 10.118997 42 1 0 5.338636 8.148611 4.802729 43 1 0 5.601552 6.395968 4.935133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200987 0.000000 3 F 5.966642 5.290481 0.000000 4 O 2.854470 4.936051 4.232106 0.000000 5 H 3.745016 5.108996 4.333838 0.977900 0.000000 6 N 7.611929 7.029579 4.033086 4.814732 4.103881 7 N 5.595913 6.010745 4.018012 2.742556 1.924272 8 N 5.649569 6.200015 2.980568 2.947871 2.506854 9 N 2.566346 5.585008 5.317314 4.210810 5.164205 10 N 9.356017 11.598000 12.224700 11.763600 12.729024 11 C 6.848340 6.524468 4.474551 4.012542 3.153011 12 C 6.916855 6.805716 3.011922 4.247660 3.755425 13 C 4.689766 6.146918 2.790623 2.416791 2.488865 14 C 3.361563 4.917207 2.991577 1.376442 1.906189 15 C 3.715049 3.693701 2.421496 2.487966 2.935730 16 C 3.599890 2.338396 3.604961 2.809805 3.156744 17 C 4.695683 1.342226 3.992589 4.137894 4.382067 18 C 5.603866 2.405558 3.562679 5.052254 5.334622 19 C 5.807700 3.582650 2.341822 4.867297 5.124414 20 C 5.119095 4.061769 1.350629 3.805146 4.063247 21 C 2.869024 4.863587 3.256420 2.400542 3.206588 22 C 1.742666 5.001765 4.671540 2.913130 3.869966 23 C 1.714717 5.983930 7.059600 4.523086 5.441085 24 C 2.543111 6.106014 6.639590 4.952188 5.916474 25 C 3.989784 7.096872 7.678199 6.408663 7.374822 26 C 4.706869 8.059187 9.024345 7.374215 8.331597 27 C 6.082051 9.111321 10.059336 8.708559 9.671153 28 C 6.767723 9.313606 9.930234 9.180100 10.146274 29 C 6.299608 8.505190 8.730554 8.433374 9.386105 30 C 4.982864 7.368818 7.522587 7.048312 8.000130 31 C 8.198842 10.559367 11.183012 10.608367 11.574143 32 H 7.360152 6.791878 5.438332 4.591511 3.647647 33 H 7.421971 7.288287 2.757661 4.939310 4.599974 34 H 3.023036 2.592365 4.481787 2.430643 2.781904 35 H 6.223094 2.674102 4.491863 6.022679 6.354220 36 H 3.735021 5.607335 3.046006 3.327529 4.058108 37 H 2.446597 6.580429 8.095889 5.294295 6.157842 38 H 4.434277 8.161802 9.376239 7.229183 8.159209 39 H 6.779644 9.923193 11.079827 9.500622 10.453337 40 H 7.123280 8.915094 8.858477 9.049718 9.981885 41 H 4.918319 6.873696 6.585822 6.600805 7.521223 42 H 5.276691 6.504897 2.261502 3.352535 3.523523 43 H 4.703511 6.975532 3.834482 2.600440 2.705158 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185735 6.622382 6.151584 0.000000 10 N 15.683309 14.239284 13.681913 7.618349 0.000000 11 C 1.354596 1.321116 2.090491 7.815110 15.415072 12 C 1.322301 2.200080 1.340816 7.197108 14.605382 13 C 3.609925 2.432666 1.452858 4.910626 12.367680 14 C 4.481516 2.872430 2.438885 3.779966 11.382649 15 C 4.929222 3.741270 3.288778 3.587617 10.943387 16 C 5.553514 4.228391 4.209023 3.992862 11.062766 17 C 6.158081 5.194224 5.153932 4.760755 11.236706 18 C 6.438801 5.870772 5.529510 5.005419 11.054964 19 C 5.688287 5.371789 4.760345 4.974354 11.293911 20 C 4.773330 4.274042 3.541527 4.482598 11.393605 21 C 5.782197 4.334902 3.762778 2.408299 9.953454 22 C 7.086918 5.395306 5.048080 1.301417 8.877357 23 C 9.194631 7.255798 7.183833 2.306760 7.768979 24 C 9.303121 7.567961 7.258057 1.376907 6.866135 25 C 10.630412 8.981433 8.587109 2.459074 5.390406 26 C 11.808294 10.040076 9.744802 3.736849 4.831878 27 C 13.042197 11.342396 10.981895 4.876311 3.509264 28 C 13.216859 11.692509 11.194052 5.074426 2.595252 29 C 12.183995 10.806024 10.209683 4.228680 3.510613 30 C 10.857537 9.432644 8.869856 2.845150 4.833406 31 C 14.575517 13.098798 12.564720 6.476458 1.159756 32 H 2.150321 2.100299 3.131170 8.566749 16.166475 33 H 2.149884 3.228152 2.129233 7.344518 14.527660 34 H 5.853202 4.203171 4.460211 4.106150 11.182348 35 H 7.479669 6.953222 6.611679 5.421511 10.748749 36 H 6.033215 4.881980 4.038734 2.569384 9.724383 37 H 10.054829 8.033807 8.076884 3.349518 7.731843 38 H 11.850967 9.952675 9.787221 4.090811 5.633324 39 H 13.952032 12.179346 11.880546 5.838952 3.490690 40 H 12.500486 11.281365 10.589213 4.861725 3.493136 41 H 10.081109 8.808335 8.150732 2.477878 5.650069 42 H 3.933008 3.307388 2.068199 4.962134 12.158548 43 H 4.154894 2.792878 2.084976 5.128221 12.475196 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057802 3.615145 1.517752 0.000000 15 C 4.665112 4.126088 2.690408 1.569576 0.000000 16 C 5.054333 5.045625 3.894914 2.590703 1.480374 17 C 5.792030 5.752522 4.993727 3.828186 2.452385 18 C 6.371349 5.898922 5.311700 4.372464 2.813406 19 C 5.845632 4.983855 4.515361 3.891364 2.431947 20 C 4.893545 3.915310 3.184487 2.685755 1.470507 21 C 5.480908 4.795795 2.598837 1.469956 1.583599 22 C 6.613141 6.179075 3.885573 2.621547 2.680583 23 C 8.507391 8.409100 6.088379 4.795004 4.887525 24 C 8.799011 8.383121 6.045438 4.836617 4.720233 25 C 10.198406 9.654527 7.327713 6.190905 5.948864 26 C 11.285726 10.871168 8.492765 7.334806 7.188445 27 C 12.577084 12.064239 9.701468 8.585640 8.356038 28 C 12.885310 12.174728 9.894701 8.853114 8.478012 29 C 11.953527 11.108878 8.921407 7.939128 7.463970 30 C 10.589490 9.805584 7.594216 6.569975 6.133684 31 C 14.281629 13.511541 11.255705 10.248153 9.833345 32 H 1.080193 3.135937 4.463112 4.874481 5.434469 33 H 3.149947 1.079563 2.877022 4.063635 4.431896 34 H 5.117937 5.456199 4.160518 2.759677 2.220106 35 H 7.433639 6.950218 6.347365 5.370233 3.804047 36 H 5.954829 4.895089 2.757274 2.179012 2.211792 37 H 9.280666 9.332887 7.031752 5.736358 5.864529 38 H 11.217915 10.982655 8.579412 7.389064 7.384383 39 H 13.429652 12.999803 10.607470 9.477846 9.305275 40 H 12.378376 11.390162 9.314898 8.419286 7.845117 41 H 9.912726 9.000471 6.897937 5.947636 5.404898 42 H 4.145196 2.666202 1.086450 2.176198 2.903672 43 H 3.903794 3.175358 1.093047 2.120813 3.559834 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770733 2.379687 1.349505 0.000000 20 C 2.440749 2.731049 2.351353 1.335196 0.000000 21 C 2.639736 3.731205 4.051676 3.634801 2.644964 22 C 3.101239 4.133168 4.636602 4.574348 3.861515 23 C 4.748678 5.587722 6.304107 6.610841 6.126782 24 C 4.820606 5.534795 5.942039 6.128619 5.730799 25 C 6.057953 6.586163 6.798624 7.010541 6.774644 26 C 7.172771 7.701352 8.023792 8.331793 8.101822 27 C 8.361938 8.778694 8.965396 9.276340 9.148151 28 C 8.594901 8.893725 8.852306 9.085079 9.063464 29 C 7.698799 7.957235 7.766913 7.897470 7.906136 30 C 6.390265 6.753579 6.663957 6.770661 6.674836 31 C 9.951877 10.174495 10.047408 10.284443 10.336624 32 H 5.584059 6.248918 6.956138 6.584493 5.737125 33 H 5.523382 6.140158 6.039606 4.948775 3.931298 34 H 1.082030 2.111658 3.398284 3.852577 3.429413 35 H 3.306665 2.186946 1.088400 2.159651 3.326932 36 H 3.479174 4.384182 4.366748 3.691857 2.712020 37 H 5.576875 6.360724 7.164737 7.577310 7.136771 38 H 7.271057 7.890278 8.394300 8.754680 8.444486 39 H 9.246314 9.672986 9.930958 10.292241 10.156022 40 H 8.159575 8.315247 7.938237 7.993771 8.096934 41 H 5.799178 6.123782 5.879586 5.861451 5.785054 42 H 4.303934 5.246192 5.267680 4.263364 2.959870 43 H 4.681602 5.881405 6.294674 5.548313 4.218425 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540012 1.475885 0.000000 26 C 6.093397 4.721549 3.030111 2.508630 1.400382 27 C 7.278539 5.973941 4.411368 3.779826 2.421907 28 C 7.449888 6.309356 5.210816 4.270903 2.795154 29 C 6.489519 5.520477 4.950542 3.764978 2.421746 30 C 5.130017 4.135593 3.768225 2.485830 1.399849 31 C 8.828072 7.727498 6.622267 5.706386 4.230650 32 H 6.306795 7.326948 9.050531 9.462735 10.891037 33 H 5.012074 6.463532 8.798376 8.610862 9.787098 34 H 2.964112 3.082730 4.318835 4.694239 6.024114 35 H 4.879191 5.269245 6.686452 6.235581 6.900111 36 H 1.085153 2.128072 4.478494 3.909078 4.945374 37 H 4.932031 3.482942 1.080072 2.210753 2.943493 38 H 6.288640 4.841098 2.739093 2.738035 2.162194 39 H 8.220134 6.866031 5.073353 4.653929 3.404737 40 H 6.950215 6.156213 5.889924 4.632596 3.404626 41 H 4.479535 3.740982 4.033409 2.677372 2.146821 42 H 2.758500 4.154248 6.488570 6.216925 7.366922 43 H 3.075843 4.110073 6.089247 6.142224 7.427003 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412595 2.787701 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454822 3.721374 32 H 11.920409 13.238158 13.615092 12.733356 11.359461 33 H 11.057747 12.182160 12.177364 11.042199 9.794333 34 H 6.994760 8.256948 8.663576 7.911299 6.584049 35 H 8.078783 8.898816 8.693129 7.617543 6.647417 36 H 6.249349 7.317699 7.317620 6.245717 4.958556 37 H 2.924276 4.254501 5.284140 5.303615 4.303890 38 H 1.084380 2.131483 3.384946 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609839 9.729641 9.773447 8.703625 7.437238 43 H 8.496287 9.720380 9.999826 9.115105 7.800416 31 32 33 34 35 31 C 0.000000 32 H 15.024426 0.000000 33 H 13.466166 4.165298 0.000000 34 H 10.051933 5.513867 6.078190 0.000000 35 H 9.798431 7.985820 7.036782 4.190486 0.000000 36 H 8.635299 6.878201 4.878373 3.973542 5.126630 37 H 6.624226 9.745086 9.776402 5.020598 7.487380 38 H 4.583604 11.783133 11.263385 6.933081 8.520473 39 H 2.674758 14.053472 13.154443 9.060929 9.851865 40 H 2.675944 13.200017 11.229111 8.494953 7.712051 41 H 4.597454 10.727461 8.922341 6.146796 5.894469 42 H 11.080960 5.194392 2.573179 4.780665 6.249047 43 H 11.362360 4.810605 3.530623 4.759370 7.313351 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588353 2.281585 0.000000 39 H 8.308010 4.708996 2.455021 0.000000 40 H 6.575938 6.321259 4.955649 4.301348 0.000000 41 H 4.178259 4.774439 4.294951 4.954973 2.477011 42 H 2.494201 7.495643 8.824415 10.685727 8.980911 43 H 3.216652 6.968733 8.502624 10.572994 9.570418 41 42 43 41 H 0.000000 42 H 6.641623 0.000000 43 H 7.199661 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248749 0.0642519 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8918643448 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8577472418 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000013 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1016. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2032 757. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1016. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2553 1770. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 3 cycles NFock= 3 Conv=0.36D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001527 -0.000000309 0.000000083 2 9 -0.000000193 -0.000002276 -0.000000134 3 9 -0.000001281 0.000001038 -0.000000015 4 8 0.000001353 0.000000498 0.000000082 5 1 0.000001516 0.000000620 0.000000142 6 7 0.000000344 0.000001766 0.000000124 7 7 0.000001066 0.000001305 0.000000162 8 7 0.000000505 0.000001697 0.000000070 9 7 -0.000000038 -0.000000010 -0.000000047 10 7 -0.000001459 -0.000001413 -0.000000222 11 6 0.000001012 0.000001373 0.000000129 12 6 -0.000000050 0.000001965 0.000000088 13 6 0.000000359 0.000001721 0.000000098 14 6 0.000000525 0.000000868 0.000000069 15 6 -0.000000268 0.000000086 0.000000020 16 6 0.000000087 -0.000000801 -0.000000031 17 6 -0.000000441 -0.000001445 -0.000000084 18 6 -0.000001409 -0.000001284 -0.000000129 19 6 -0.000001668 -0.000000460 -0.000000146 20 6 -0.000001136 0.000000255 -0.000000099 21 6 0.000000026 0.000000582 0.000000054 22 6 0.000000453 0.000000141 0.000000081 23 6 0.000001338 -0.000000671 0.000000065 24 6 0.000000513 -0.000000412 -0.000000003 25 6 0.000000083 -0.000000641 -0.000000025 26 6 0.000000589 -0.000000963 -0.000000031 27 6 0.000000163 -0.000001260 -0.000000073 28 6 -0.000000704 -0.000001068 -0.000000162 29 6 -0.000001182 -0.000000661 -0.000000180 30 6 -0.000000812 -0.000000565 -0.000000106 31 6 -0.000001191 -0.000001155 0.000000085 32 1 0.000001458 0.000001086 0.000000145 33 1 -0.000000651 0.000002292 0.000000072 34 1 0.000000785 -0.000000941 0.000000015 35 1 -0.000001833 -0.000001809 -0.000000226 36 1 -0.000000477 0.000001021 0.000000012 37 1 0.000001838 -0.000001015 0.000000066 38 1 0.000001270 -0.000001035 0.000000031 39 1 0.000000554 -0.000001393 -0.000000024 40 1 -0.000001920 -0.000000619 -0.000000137 41 1 -0.000001201 -0.000000293 -0.000000075 42 1 -0.000000300 0.000002010 0.000000086 43 1 0.000000852 0.000002177 0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002292 RMS 0.000000913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000035 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 33 44 85 DE= -2.77D-11 DEPred=-5.87D-12 R= 4.72D+00 Trust test= 4.72D+00 RLast= 3.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00127 0.00199 0.00277 0.00409 0.00850 Eigenvalues --- 0.01059 0.01310 0.01442 0.01587 0.01761 Eigenvalues --- 0.01846 0.01890 0.01934 0.02008 0.02054 Eigenvalues --- 0.02100 0.02127 0.02150 0.02157 0.02173 Eigenvalues --- 0.02201 0.02212 0.02228 0.02266 0.02398 Eigenvalues --- 0.02425 0.02523 0.02565 0.02583 0.02678 Eigenvalues --- 0.02767 0.03632 0.04481 0.05082 0.05434 Eigenvalues --- 0.05729 0.05886 0.06490 0.06811 0.07103 Eigenvalues --- 0.07535 0.08179 0.09243 0.09979 0.12092 Eigenvalues --- 0.12808 0.14291 0.15498 0.15787 0.15861 Eigenvalues --- 0.15941 0.15977 0.16002 0.16008 0.16129 Eigenvalues --- 0.16519 0.17404 0.18754 0.19286 0.20354 Eigenvalues --- 0.21976 0.22378 0.22837 0.23203 0.23629 Eigenvalues --- 0.23865 0.24182 0.24433 0.24724 0.24881 Eigenvalues --- 0.25059 0.25300 0.25947 0.26606 0.27603 Eigenvalues --- 0.29536 0.30132 0.30611 0.31095 0.32042 Eigenvalues --- 0.33167 0.34188 0.34410 0.34828 0.34954 Eigenvalues --- 0.34992 0.35270 0.35298 0.35368 0.35426 Eigenvalues --- 0.35434 0.35441 0.35559 0.35694 0.35851 Eigenvalues --- 0.36110 0.36289 0.36625 0.40143 0.42142 Eigenvalues --- 0.42519 0.43310 0.43954 0.45829 0.46581 Eigenvalues --- 0.46634 0.48009 0.48201 0.49170 0.49574 Eigenvalues --- 0.50603 0.50757 0.51559 0.52296 0.53823 Eigenvalues --- 0.54069 0.56315 0.56780 0.57864 0.60001 Eigenvalues --- 0.64080 0.68279 1.28344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-2.60137639D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54979 0.45021 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 3.29316 0.00000 -0.00000 0.00000 0.00000 3.29316 R2 3.24034 -0.00000 0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 0.00000 0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 0.00000 -0.00000 0.00000 -0.00000 2.55232 R5 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 0.00000 -0.00000 0.00000 -0.00000 2.55982 R8 2.49879 -0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 -0.00000 -0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 0.00000 0.00000 -0.00000 0.00000 2.49655 R11 2.53378 -0.00000 -0.00000 0.00000 -0.00000 2.53378 R12 2.74550 0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 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0.00000 -0.00000 0.00000 1.79392 A4 1.79324 -0.00000 0.00000 0.00000 0.00000 1.79324 A5 1.90961 0.00000 0.00000 -0.00000 -0.00000 1.90961 A6 2.09550 -0.00000 0.00000 0.00000 0.00000 2.09550 A7 2.27783 0.00000 -0.00000 -0.00000 -0.00000 2.27783 A8 1.94999 -0.00000 0.00000 -0.00000 -0.00000 1.94999 A9 2.00108 0.00000 -0.00000 -0.00000 -0.00000 2.00108 A10 2.15832 -0.00000 0.00000 0.00000 0.00000 2.15832 A11 2.12379 -0.00000 0.00000 -0.00000 0.00000 2.12379 A12 1.92690 0.00000 -0.00000 0.00000 -0.00000 1.92690 A13 2.21214 -0.00000 -0.00000 0.00000 0.00000 2.21214 A14 2.14415 -0.00000 0.00000 -0.00000 -0.00000 2.14415 A15 1.92601 -0.00000 -0.00000 0.00000 -0.00000 1.92600 A16 1.88853 -0.00000 -0.00000 0.00000 -0.00000 1.88853 A17 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A18 1.96016 0.00000 0.00000 -0.00000 0.00000 1.96016 A19 1.87680 -0.00000 -0.00000 -0.00000 -0.00000 1.87680 A20 1.90688 -0.00000 0.00000 -0.00000 0.00000 1.90688 A21 1.97487 -0.00000 -0.00000 0.00000 -0.00000 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2.11891 A59 2.08757 0.00000 -0.00000 -0.00000 -0.00000 2.08757 A60 2.07671 0.00000 -0.00000 0.00000 -0.00000 2.07671 A61 2.10775 0.00000 0.00000 0.00000 0.00000 2.10775 A62 2.10186 -0.00000 0.00000 0.00000 0.00000 2.10186 A63 2.07350 -0.00000 -0.00000 -0.00000 -0.00000 2.07350 A64 2.08904 -0.00000 0.00000 -0.00000 -0.00000 2.08904 A65 2.09974 0.00000 -0.00000 0.00000 0.00000 2.09974 A66 2.09439 -0.00000 -0.00000 0.00000 -0.00000 2.09439 A67 2.09603 -0.00000 -0.00000 0.00000 -0.00000 2.09603 A68 2.09272 0.00000 0.00000 -0.00000 0.00000 2.09272 A69 2.09443 0.00000 0.00000 -0.00000 -0.00000 2.09443 A70 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A71 2.09417 -0.00000 -0.00000 0.00000 -0.00000 2.09417 A72 2.09970 0.00000 -0.00000 0.00000 0.00000 2.09970 A73 2.10749 0.00000 0.00000 0.00000 0.00000 2.10749 A74 2.07889 0.00000 0.00000 0.00000 0.00000 2.07889 A75 2.09681 -0.00000 -0.00000 -0.00000 -0.00000 2.09681 A76 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 A77 3.14162 -0.00000 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0.00000 0.00888 D92 -3.12012 -0.00000 -0.00000 0.00000 -0.00000 -3.12012 D93 3.13415 -0.00000 -0.00000 -0.00000 -0.00000 3.13415 D94 -0.00644 -0.00000 -0.00000 -0.00000 -0.00000 -0.00644 D95 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D96 3.13567 -0.00000 0.00000 -0.00000 -0.00000 3.13567 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D99 3.12443 0.00000 0.00000 0.00000 0.00000 3.12443 D100 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.13954 -0.00000 -0.00000 -0.00000 -0.00000 -3.13954 D103 3.13395 0.00000 0.00000 -0.00000 0.00000 3.13395 D104 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D105 0.00330 0.00000 -0.00000 0.00000 0.00000 0.00330 D106 -3.14002 0.00000 -0.00000 0.00000 0.00000 -3.14002 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00091 -0.00000 -0.00000 0.00000 0.00000 0.00091 D110 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 -0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00163 0.00000 -0.00000 -0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-6.893052D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695290 5.257320 7.294693 2 9 0 -1.100815 8.022649 3.891002 3 9 0 3.912783 9.708381 3.997479 4 8 0 3.114906 5.640131 4.848034 5 1 0 3.295264 5.419608 3.912551 6 7 0 5.250502 7.453946 0.932553 7 7 0 4.383821 6.031080 2.448321 8 7 0 4.972029 7.081509 3.069419 9 7 0 2.056588 7.510313 8.469264 10 7 0 -0.504593 9.396275 15.391891 11 6 0 4.574687 6.304223 1.169919 12 6 0 5.477676 7.916553 2.150283 13 6 0 4.954539 7.172635 4.519310 14 6 0 3.552132 6.930096 5.046569 15 6 0 2.440550 8.033166 4.940786 16 6 0 1.079872 7.561367 4.598052 17 6 0 0.133637 8.438805 4.214285 18 6 0 0.374062 9.858605 4.381629 19 6 0 1.662494 10.257966 4.341403 20 6 0 2.679070 9.399445 4.452132 21 6 0 3.098849 7.552775 6.298598 22 6 0 2.318449 6.883479 7.359222 23 6 0 1.041582 5.476943 8.864624 24 6 0 1.332571 6.725914 9.338972 25 6 0 0.939177 7.282749 10.647946 26 6 0 0.403051 6.470691 11.655021 27 6 0 0.027894 7.009348 12.875152 28 6 0 0.191224 8.379805 13.107605 29 6 0 0.732451 9.200514 12.112286 30 6 0 1.102097 8.651017 10.894675 31 6 0 -0.193597 8.942246 14.371022 32 1 0 4.213546 5.650022 0.389909 33 1 0 5.989157 8.831488 2.408618 34 1 0 0.850603 6.506687 4.674700 35 1 0 -0.454836 10.488573 4.698933 36 1 0 3.738289 8.328403 6.707345 37 1 0 0.478296 4.686884 9.339042 38 1 0 0.285169 5.404501 11.496205 39 1 0 -0.385029 6.373631 13.649981 40 1 0 0.859550 10.261548 12.294728 41 1 0 1.521817 9.280142 10.118992 42 1 0 5.338641 8.148605 4.802725 43 1 0 5.601554 6.395961 4.935123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200996 0.000000 3 F 5.966644 5.290481 0.000000 4 O 2.854469 4.936051 4.232105 0.000000 5 H 3.745015 5.108992 4.333834 0.977900 0.000000 6 N 7.611932 7.029584 4.033080 4.814736 4.103885 7 N 5.595911 6.010733 4.017998 2.742555 1.924272 8 N 5.649568 6.200014 2.980563 2.947872 2.506857 9 N 2.566346 5.584995 5.317314 4.210811 5.164204 10 N 9.356017 11.597964 12.224698 11.763601 12.729023 11 C 6.848341 6.524461 4.474539 4.012543 3.153014 12 C 6.916857 6.805726 3.011922 4.247663 3.755429 13 C 4.689763 6.146918 2.790622 2.416791 2.488867 14 C 3.361562 4.917207 2.991577 1.376442 1.906188 15 C 3.715052 3.693701 2.421496 2.487966 2.935727 16 C 3.599896 2.338396 3.604961 2.809805 3.156740 17 C 4.695691 1.342226 3.992589 4.137894 4.382063 18 C 5.603875 2.405558 3.562679 5.052254 5.334618 19 C 5.807707 3.582650 2.341821 4.867297 5.124409 20 C 5.119099 4.061769 1.350629 3.805145 4.063244 21 C 2.869024 4.863587 3.256421 2.400542 3.206588 22 C 1.742666 5.001762 4.671540 2.913130 3.869965 23 C 1.714717 5.983929 7.059601 4.523085 5.441084 24 C 2.543111 6.106003 6.639590 4.952189 5.916473 25 C 3.989784 7.096853 7.678199 6.408664 7.374821 26 C 4.706869 8.059168 9.024345 7.374216 8.331597 27 C 6.082051 9.111296 10.059335 8.708560 9.671153 28 C 6.767723 9.313576 9.930232 9.180100 10.146272 29 C 6.299608 8.505160 8.730553 8.433374 9.386103 30 C 4.982864 7.368792 7.522585 7.048312 8.000128 31 C 8.198842 10.559334 11.183011 10.608368 11.574142 32 H 7.360153 6.791865 5.438317 4.591512 3.647648 33 H 7.421974 7.288304 2.757671 4.939315 4.599978 34 H 3.023041 2.592365 4.481787 2.430644 2.781902 35 H 6.223104 2.674102 4.491863 6.022680 6.354215 36 H 3.735020 5.607335 3.046008 3.327530 4.058108 37 H 2.446597 6.580430 8.095890 5.294294 6.157841 38 H 4.434277 8.161787 9.376240 7.229185 8.159211 39 H 6.779644 9.923169 11.079826 9.500623 10.453338 40 H 7.123280 8.915061 8.858474 9.049717 9.981883 41 H 4.918319 6.873671 6.585820 6.600804 7.521220 42 H 5.276688 6.504898 2.261503 3.352535 3.523525 43 H 4.703506 6.975532 3.834482 2.600439 2.705160 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185736 6.622379 6.151585 0.000000 10 N 15.683309 14.239281 13.681916 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815108 15.415068 12 C 1.322301 2.200080 1.340816 7.197111 14.605386 13 C 3.609925 2.432666 1.452858 4.910629 12.367687 14 C 4.481518 2.872426 2.438885 3.779966 11.382650 15 C 4.929224 3.741261 3.288776 3.587612 10.943378 16 C 5.553519 4.228381 4.209023 3.992852 11.062747 17 C 6.158085 5.194211 5.153931 4.760744 11.236679 18 C 6.438801 5.870757 5.529507 5.005410 11.054938 19 C 5.688285 5.371774 4.760341 4.974349 11.293894 20 C 4.773328 4.274029 3.541523 4.482595 11.393596 21 C 5.782198 4.334898 3.762777 2.408299 9.953454 22 C 7.086920 5.395303 5.048080 1.301417 8.877357 23 C 9.194634 7.255796 7.183833 2.306760 7.768979 24 C 9.303122 7.567959 7.258058 1.376907 6.866135 25 C 10.630413 8.981431 8.587110 2.459074 5.390406 26 C 11.808297 10.040075 9.744804 3.736849 4.831879 27 C 13.042199 11.342395 10.981898 4.876311 3.509264 28 C 13.216860 11.692507 11.194054 5.074426 2.595252 29 C 12.183994 10.806019 10.209685 4.228680 3.510613 30 C 10.857537 9.432639 8.869857 2.845149 4.833406 31 C 14.575517 13.098796 12.564723 6.476458 1.159755 32 H 2.150321 2.100299 3.131170 8.566745 16.166468 33 H 2.149884 3.228152 2.129233 7.344524 14.527668 34 H 5.853210 4.203165 4.460213 4.106139 11.182327 35 H 7.479669 6.953208 6.611676 5.421501 10.748717 36 H 6.033215 4.881977 4.038733 2.569387 9.724388 37 H 10.054831 8.033805 8.076883 3.349518 7.731843 38 H 11.850970 9.952676 9.787223 4.090812 5.633324 39 H 13.952034 12.179346 11.880550 5.838953 3.490691 40 H 12.500484 11.281360 10.589214 4.861725 3.493136 41 H 10.081108 8.808329 8.150731 2.477877 5.650069 42 H 3.933008 3.307388 2.068199 4.962136 12.158556 43 H 4.154892 2.792883 2.084977 5.128227 12.475211 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480927 2.537593 0.000000 14 C 4.057801 3.615148 1.517752 0.000000 15 C 4.665107 4.126093 2.690408 1.569576 0.000000 16 C 5.054328 5.045633 3.894914 2.590703 1.480374 17 C 5.792022 5.752530 4.993727 3.828186 2.452385 18 C 6.371338 5.898928 5.311699 4.372464 2.813406 19 C 5.845619 4.983858 4.515360 3.891364 2.431947 20 C 4.893535 3.915313 3.184486 2.685755 1.470507 21 C 5.480905 4.795797 2.598837 1.469956 1.583599 22 C 6.613140 6.179078 3.885573 2.621547 2.680582 23 C 8.507391 8.409103 6.088379 4.795003 4.887525 24 C 8.799009 8.383124 6.045440 4.836617 4.720230 25 C 10.198403 9.654531 7.327716 6.190906 5.948859 26 C 11.285726 10.871172 8.492769 7.334807 7.188441 27 C 12.577082 12.064243 9.701473 8.585642 8.356032 28 C 12.885306 12.174731 9.894707 8.853115 8.478004 29 C 11.953522 11.108881 8.921413 7.939129 7.463962 30 C 10.589485 9.805586 7.594221 6.569976 6.133676 31 C 14.281625 13.511545 11.255712 10.248154 9.833337 32 H 1.080193 3.135937 4.463113 4.874478 5.434461 33 H 3.149947 1.079563 2.877021 4.063640 4.431907 34 H 5.117937 5.456208 4.160519 2.759677 2.220106 35 H 7.433627 6.950224 6.347365 5.370233 3.804047 36 H 5.954826 4.895090 2.757274 2.179012 2.211792 37 H 9.280667 9.332889 7.031751 5.736357 5.864529 38 H 11.217916 10.982659 8.579416 7.389066 7.384380 39 H 13.429652 12.999807 10.607476 9.477847 9.305269 40 H 12.378369 11.390165 9.314904 8.419286 7.845107 41 H 9.912719 9.000473 6.897941 5.947635 5.404890 42 H 4.145196 2.666201 1.086451 2.176198 2.903673 43 H 3.903797 3.175355 1.093047 2.120813 3.559833 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770733 2.379687 1.349505 0.000000 20 C 2.440750 2.731049 2.351353 1.335196 0.000000 21 C 2.639735 3.731204 4.051676 3.634802 2.644965 22 C 3.101236 4.133167 4.636601 4.574349 3.861515 23 C 4.748677 5.587722 6.304109 6.610843 6.126784 24 C 4.820598 5.534786 5.942032 6.128616 5.730797 25 C 6.057941 6.586148 6.798612 7.010534 6.774639 26 C 7.172759 7.701338 8.023779 8.331785 8.101819 27 C 8.361924 8.778675 8.965380 9.276330 9.148145 28 C 8.594884 8.893702 8.852284 9.085065 9.063457 29 C 7.698781 7.957211 7.766891 7.897456 7.906128 30 C 6.390250 6.753558 6.663938 6.770649 6.674829 31 C 9.951859 10.174470 10.047384 10.284427 10.336616 32 H 5.584050 6.248905 6.956122 6.584476 5.737111 33 H 5.523396 6.140174 6.039621 4.948789 3.931310 34 H 1.082030 2.111658 3.398284 3.852577 3.429413 35 H 3.306665 2.186946 1.088400 2.159651 3.326932 36 H 3.479173 4.384182 4.366749 3.691859 2.712021 37 H 5.576875 6.360726 7.164741 7.577313 7.136773 38 H 7.271049 7.890268 8.394292 8.754675 8.444484 39 H 9.246301 9.672968 9.930943 10.292232 10.156017 40 H 8.159555 8.315221 7.938212 7.993754 8.096924 41 H 5.799162 6.123762 5.879566 5.861438 5.785047 42 H 4.303935 5.246193 5.267681 4.263365 2.959870 43 H 4.681602 5.881405 6.294674 5.548313 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540012 1.475885 0.000000 26 C 6.093398 4.721550 3.030111 2.508630 1.400382 27 C 7.278540 5.973941 4.411368 3.779826 2.421907 28 C 7.449888 6.309356 5.210816 4.270904 2.795154 29 C 6.489519 5.520477 4.950542 3.764978 2.421746 30 C 5.130017 4.135593 3.768225 2.485830 1.399849 31 C 8.828072 7.727499 6.622267 5.706386 4.230651 32 H 6.306792 7.326945 9.050530 9.462731 10.891033 33 H 5.012079 6.463537 8.798380 8.610868 9.787104 34 H 2.964110 3.082726 4.318831 4.694229 6.024100 35 H 4.879191 5.269245 6.686455 6.235574 6.900097 36 H 1.085153 2.128073 4.478494 3.909080 4.945377 37 H 4.932031 3.482942 1.080072 2.210753 2.943493 38 H 6.288640 4.841099 2.739093 2.738035 2.162194 39 H 8.220135 6.866032 5.073353 4.653929 3.404737 40 H 6.950215 6.156213 5.889924 4.632596 3.404626 41 H 4.479535 3.740981 4.033409 2.677372 2.146821 42 H 2.758499 4.154248 6.488568 6.216927 7.366925 43 H 3.075844 4.110074 6.089246 6.142228 7.427011 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787701 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920407 13.238154 13.615086 12.733348 11.359453 33 H 11.057753 12.182167 12.177371 11.042206 9.794339 34 H 6.994746 8.256932 8.663557 7.911280 6.584032 35 H 8.078768 8.898797 8.693104 7.617516 6.647395 36 H 6.249352 7.317703 7.317625 6.245721 4.958560 37 H 2.924275 4.254500 5.284140 5.303615 4.303890 38 H 1.084380 2.131482 3.384946 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609843 9.729646 9.773453 8.703631 7.437242 43 H 8.496296 9.720391 9.999838 9.115117 7.800426 31 32 33 34 35 31 C 0.000000 32 H 15.024419 0.000000 33 H 13.466174 4.165298 0.000000 34 H 10.051913 5.513864 6.078204 0.000000 35 H 9.798402 7.985803 7.036797 4.190486 0.000000 36 H 8.635304 6.878197 4.878377 3.973540 5.126631 37 H 6.624226 9.745086 9.776406 5.020596 7.487385 38 H 4.583604 11.783134 11.263390 6.933070 8.520464 39 H 2.674758 14.053469 13.154450 9.060913 9.851846 40 H 2.675944 13.200006 11.229119 8.494933 7.712020 41 H 4.597454 10.727452 8.922347 6.146779 5.894447 42 H 11.080967 5.194391 2.573179 4.780666 6.249048 43 H 11.362374 4.810609 3.530617 4.759370 7.313351 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588355 2.281584 0.000000 39 H 8.308013 4.708995 2.455021 0.000000 40 H 6.575943 6.321259 4.955649 4.301348 0.000000 41 H 4.178263 4.774440 4.294951 4.954973 2.477011 42 H 2.494200 7.495641 8.824418 10.685732 8.980918 43 H 3.216654 6.968732 8.502632 10.573005 9.570431 41 42 43 41 H 0.000000 42 H 6.641627 0.000000 43 H 7.199670 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248756 0.0642519 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8923106643 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8581935490 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2484. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2090 300. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2484. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 928 277. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001478 -0.000000264 0.000000063 2 9 -0.000000198 -0.000002281 -0.000000140 3 9 -0.000001299 0.000001038 -0.000000020 4 8 0.000001338 0.000000539 0.000000128 5 1 0.000001540 0.000000630 0.000000122 6 7 0.000000257 0.000001855 0.000000096 7 7 0.000001306 0.000001168 0.000000158 8 7 0.000000420 0.000001717 0.000000055 9 7 0.000000096 -0.000000035 0.000000023 10 7 -0.000001435 -0.000001403 -0.000000095 11 6 0.000001126 0.000001308 0.000000203 12 6 -0.000000173 0.000002013 0.000000073 13 6 0.000000302 0.000001719 0.000000090 14 6 0.000000501 0.000000865 0.000000092 15 6 -0.000000298 0.000000063 0.000000003 16 6 0.000000101 -0.000000802 -0.000000036 17 6 -0.000000430 -0.000001447 -0.000000104 18 6 -0.000001450 -0.000001290 -0.000000160 19 6 -0.000001681 -0.000000406 -0.000000131 20 6 -0.000001064 0.000000209 -0.000000040 21 6 0.000000070 0.000000579 0.000000051 22 6 0.000000428 0.000000131 0.000000012 23 6 0.000001294 -0.000000660 0.000000029 24 6 0.000000483 -0.000000446 0.000000001 25 6 0.000000056 -0.000000646 -0.000000035 26 6 0.000000560 -0.000000966 0.000000012 27 6 0.000000205 -0.000001056 -0.000000009 28 6 -0.000000722 -0.000001015 -0.000000026 29 6 -0.000001257 -0.000000773 -0.000000025 30 6 -0.000000847 -0.000000510 -0.000000070 31 6 -0.000001096 -0.000001308 -0.000000345 32 1 0.000001527 0.000001052 0.000000147 33 1 -0.000000719 0.000002343 0.000000066 34 1 0.000000796 -0.000000946 -0.000000009 35 1 -0.000001827 -0.000001812 -0.000000207 36 1 -0.000000492 0.000001031 0.000000008 37 1 0.000001820 -0.000001002 0.000000062 38 1 0.000001277 -0.000001047 0.000000022 39 1 0.000000593 -0.000001393 -0.000000048 40 1 -0.000001912 -0.000000652 -0.000000158 41 1 -0.000001213 -0.000000285 -0.000000104 42 1 -0.000000304 0.000002005 0.000000080 43 1 0.000000844 0.000002180 0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002343 RMS 0.000000917 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 0.000000077 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 33 44 86 DE= -2.23D-11 DEPred=-6.89D-12 R= 3.23D+00 Trust test= 3.23D+00 RLast= 3.85D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00095 0.00203 0.00339 0.00416 0.00811 Eigenvalues --- 0.01084 0.01315 0.01469 0.01591 0.01776 Eigenvalues --- 0.01846 0.01911 0.01940 0.01979 0.02059 Eigenvalues --- 0.02100 0.02133 0.02150 0.02158 0.02174 Eigenvalues --- 0.02202 0.02213 0.02228 0.02262 0.02409 Eigenvalues --- 0.02426 0.02526 0.02565 0.02587 0.02653 Eigenvalues --- 0.02826 0.03637 0.04451 0.05079 0.05461 Eigenvalues --- 0.05736 0.05926 0.06517 0.06821 0.07192 Eigenvalues --- 0.07544 0.08178 0.09219 0.09963 0.12097 Eigenvalues --- 0.12902 0.14063 0.15506 0.15791 0.15866 Eigenvalues --- 0.15937 0.15977 0.16002 0.16008 0.16135 Eigenvalues --- 0.16472 0.17445 0.18775 0.19358 0.20377 Eigenvalues --- 0.21993 0.22341 0.22879 0.23387 0.23655 Eigenvalues --- 0.23867 0.24221 0.24402 0.24729 0.24899 Eigenvalues --- 0.25069 0.25323 0.25951 0.26594 0.27526 Eigenvalues --- 0.29596 0.30150 0.30617 0.30849 0.32096 Eigenvalues --- 0.33207 0.34310 0.34389 0.34907 0.34950 Eigenvalues --- 0.35002 0.35254 0.35299 0.35375 0.35427 Eigenvalues --- 0.35435 0.35464 0.35560 0.35699 0.35844 Eigenvalues --- 0.36117 0.36273 0.36831 0.40314 0.42197 Eigenvalues --- 0.42530 0.43510 0.44034 0.45820 0.46470 Eigenvalues --- 0.46600 0.48029 0.48114 0.49116 0.49507 Eigenvalues --- 0.50641 0.50808 0.51549 0.52340 0.53862 Eigenvalues --- 0.54145 0.56337 0.56579 0.57872 0.59987 Eigenvalues --- 0.64088 0.68681 1.28448 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-1.40652913D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.49175388D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00011527 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 0.00000 -0.00000 -0.00000 3.29316 R2 3.24034 0.00000 0.00000 0.00000 0.00000 3.24035 R3 2.53644 0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 -0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 0.00000 0.00000 -0.00000 -0.00000 2.55981 R8 2.49879 -0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53377 R12 2.74550 0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 -0.00000 0.00000 0.00000 0.00000 2.45932 R14 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 0.00000 0.00000 0.00000 0.00000 2.04127 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 -0.00000 0.00000 -0.00000 -0.00000 2.86813 R19 2.05309 0.00000 0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R21 2.96607 -0.00000 0.00000 0.00000 0.00000 2.96607 R22 2.77781 -0.00000 0.00000 0.00000 0.00000 2.77782 R23 2.79750 -0.00000 0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 0.00000 0.00000 0.00000 0.00000 2.77886 R25 2.99257 0.00000 0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R27 2.04474 -0.00000 0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 0.00000 0.00000 -0.00000 -0.00000 2.73954 R29 2.55019 0.00000 0.00000 0.00000 0.00000 2.55020 R30 2.05678 -0.00000 0.00000 0.00000 0.00000 2.05678 R31 2.52315 0.00000 0.00000 0.00000 0.00000 2.52315 R32 2.79137 -0.00000 0.00000 -0.00000 -0.00000 2.79136 R33 2.05064 -0.00000 0.00000 0.00000 0.00000 2.05064 R34 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04104 -0.00000 0.00000 0.00000 0.00000 2.04104 R36 2.78902 0.00000 0.00000 0.00000 0.00000 2.78902 R37 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R38 2.64533 0.00000 0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R41 2.64485 -0.00000 0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 -0.00000 0.00000 0.00000 0.00000 2.04842 R43 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R44 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 R47 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.55370 -0.00000 0.00000 0.00000 0.00000 1.55370 A2 1.86579 -0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79392 -0.00000 0.00000 -0.00000 -0.00000 1.79392 A4 1.79324 -0.00000 0.00000 -0.00000 -0.00000 1.79324 A5 1.90961 0.00000 0.00000 0.00000 0.00000 1.90961 A6 2.09550 -0.00000 0.00000 0.00000 0.00000 2.09550 A7 2.27783 0.00000 0.00000 -0.00000 -0.00000 2.27783 A8 1.94999 0.00000 0.00000 0.00000 0.00000 1.94999 A9 2.00108 0.00000 0.00000 0.00000 0.00000 2.00108 A10 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A11 2.12379 -0.00000 0.00000 0.00000 0.00000 2.12379 A12 1.92690 0.00000 0.00000 -0.00000 -0.00000 1.92690 A13 2.21214 -0.00000 0.00000 -0.00000 -0.00000 2.21213 A14 2.14415 -0.00000 0.00000 0.00000 0.00000 2.14415 A15 1.92600 0.00000 0.00000 -0.00000 -0.00000 1.92600 A16 1.88853 0.00000 0.00000 -0.00000 -0.00000 1.88853 A17 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A18 1.96016 -0.00000 0.00000 0.00000 0.00000 1.96016 A19 1.87680 0.00000 0.00000 0.00000 0.00000 1.87680 A20 1.90688 0.00000 0.00000 0.00000 0.00000 1.90688 A21 1.97487 0.00000 0.00000 -0.00000 -0.00000 1.97486 A22 2.00860 0.00000 0.00000 -0.00000 -0.00000 2.00859 A23 2.00633 0.00000 0.00000 -0.00000 -0.00000 2.00632 A24 2.11608 -0.00000 0.00000 0.00001 0.00001 2.11609 A25 2.10962 -0.00000 0.00000 0.00001 0.00001 2.10963 A26 2.02926 0.00000 0.00000 -0.00000 -0.00000 2.02925 A27 2.16578 -0.00000 0.00000 -0.00000 -0.00000 2.16577 A28 1.94794 -0.00000 0.00000 0.00000 0.00000 1.94794 A29 2.07592 0.00000 0.00000 0.00001 0.00001 2.07593 A30 2.09364 -0.00000 0.00000 -0.00001 -0.00001 2.09364 A31 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A32 2.08174 -0.00000 0.00000 0.00000 0.00000 2.08174 A33 2.10196 0.00000 0.00000 -0.00000 -0.00000 2.10196 A34 2.10946 -0.00000 0.00000 -0.00000 -0.00000 2.10946 A35 2.07600 -0.00000 0.00000 0.00000 0.00000 2.07600 A36 2.08154 0.00000 0.00000 0.00000 0.00000 2.08154 A37 2.03166 -0.00000 0.00000 0.00000 0.00000 2.03166 A38 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 A39 2.17064 -0.00000 0.00000 -0.00000 -0.00000 2.17064 A40 2.13431 -0.00000 0.00000 0.00000 0.00000 2.13431 A41 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 A42 2.11820 -0.00000 0.00000 0.00000 0.00000 2.11820 A43 2.09611 0.00000 0.00000 -0.00000 -0.00000 2.09610 A44 2.19267 0.00000 0.00000 0.00000 0.00000 2.19267 A45 2.02851 -0.00000 0.00000 -0.00000 -0.00000 2.02851 A46 2.13351 0.00000 0.00000 0.00001 0.00001 2.13352 A47 1.92954 -0.00000 0.00000 -0.00001 -0.00001 1.92953 A48 1.94413 -0.00000 0.00000 -0.00000 -0.00000 1.94413 A49 1.99225 -0.00000 0.00000 -0.00000 -0.00000 1.99225 A50 2.19586 0.00000 0.00000 0.00000 0.00000 2.19586 A51 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A52 1.93209 -0.00000 0.00000 0.00000 0.00000 1.93209 A53 2.10284 0.00000 0.00000 -0.00000 -0.00000 2.10283 A54 2.24820 0.00000 0.00000 0.00000 0.00000 2.24820 A55 1.99670 -0.00000 0.00000 -0.00000 -0.00000 1.99670 A56 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A57 2.20879 0.00000 0.00000 0.00000 0.00000 2.20879 A58 2.11891 0.00000 0.00000 0.00000 0.00000 2.11891 A59 2.08757 -0.00000 0.00000 -0.00000 -0.00000 2.08757 A60 2.07671 -0.00000 0.00000 -0.00000 -0.00000 2.07671 A61 2.10775 -0.00000 0.00000 0.00000 0.00000 2.10775 A62 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A63 2.07350 0.00000 0.00000 -0.00000 -0.00000 2.07350 A64 2.08904 0.00000 0.00000 0.00000 0.00000 2.08904 A65 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A66 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A67 2.09603 0.00000 0.00000 -0.00000 -0.00000 2.09603 A68 2.09272 -0.00000 0.00000 0.00000 0.00000 2.09272 A69 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A70 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A71 2.09417 0.00000 0.00000 -0.00000 -0.00000 2.09417 A72 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A73 2.10749 -0.00000 0.00000 -0.00000 -0.00000 2.10749 A74 2.07889 -0.00000 0.00000 -0.00000 -0.00000 2.07889 A75 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 A76 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 A77 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00773 0.00000 0.00000 0.00000 0.00000 0.00774 D2 3.13444 -0.00000 0.00000 0.00001 0.00001 3.13444 D3 -0.00873 -0.00000 0.00000 -0.00000 -0.00000 -0.00873 D4 3.12197 0.00000 0.00000 0.00001 0.00001 3.12198 D5 -0.84940 0.00000 0.00000 -0.00000 -0.00000 -0.84941 D6 1.68804 -0.00000 0.00000 -0.00000 -0.00000 1.68804 D7 2.91110 0.00000 0.00000 -0.00001 -0.00001 2.91109 D8 -0.00816 0.00000 0.00000 0.00000 0.00000 -0.00815 D9 3.13412 0.00000 0.00000 0.00000 0.00000 3.13412 D10 0.00732 -0.00000 0.00000 -0.00000 -0.00000 0.00732 D11 -3.13052 -0.00000 0.00000 0.00000 0.00000 -3.13051 D12 -0.00058 0.00000 0.00000 -0.00000 -0.00000 -0.00058 D13 3.11970 0.00000 0.00000 0.00000 0.00000 3.11971 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13673 -0.00000 0.00000 -0.00000 -0.00000 -3.13673 D16 -0.00450 -0.00000 0.00000 0.00000 0.00000 -0.00450 D17 3.13350 -0.00000 0.00000 -0.00000 -0.00000 3.13350 D18 -3.12184 -0.00000 0.00000 0.00000 0.00000 -3.12184 D19 0.01617 -0.00000 0.00000 -0.00000 -0.00000 0.01617 D20 -0.84255 -0.00000 0.00000 -0.00002 -0.00002 -0.84257 D21 -2.99356 -0.00000 0.00000 -0.00002 -0.00002 -2.99358 D22 1.21628 -0.00000 0.00000 -0.00002 -0.00002 1.21626 D23 2.27261 -0.00000 0.00000 -0.00002 -0.00002 2.27259 D24 0.12160 -0.00000 0.00000 -0.00002 -0.00002 0.12158 D25 -1.95175 -0.00000 0.00000 -0.00002 -0.00002 -1.95177 D26 -0.00443 0.00000 0.00000 -0.00000 -0.00000 -0.00443 D27 -3.13207 0.00000 0.00000 -0.00001 -0.00001 -3.13208 D28 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D29 -3.13471 -0.00000 0.00000 -0.00001 -0.00001 -3.13472 D30 1.17088 -0.00000 0.00000 0.00000 0.00000 1.17088 D31 -1.32502 -0.00000 0.00000 0.00000 0.00000 -1.32502 D32 -2.63033 -0.00000 0.00000 0.00000 0.00000 -2.63033 D33 -3.00355 -0.00000 0.00000 0.00000 0.00000 -3.00355 D34 0.78373 -0.00000 0.00000 0.00000 0.00000 0.78373 D35 -0.52158 -0.00000 0.00000 -0.00000 -0.00000 -0.52158 D36 -0.90515 -0.00000 0.00000 0.00000 0.00000 -0.90515 D37 2.88213 -0.00000 0.00000 0.00000 0.00000 2.88214 D38 1.57682 -0.00000 0.00000 0.00000 0.00000 1.57682 D39 -0.03496 -0.00000 0.00000 -0.00002 -0.00002 -0.03498 D40 -2.58470 -0.00000 0.00000 -0.00001 -0.00001 -2.58471 D41 2.44943 0.00000 0.00000 -0.00002 -0.00002 2.44941 D42 -0.10031 0.00000 0.00000 -0.00001 -0.00001 -0.10032 D43 0.07800 -0.00000 0.00000 0.00002 0.00002 0.07802 D44 2.67106 -0.00000 0.00000 0.00001 0.00001 2.67107 D45 -2.39295 -0.00000 0.00000 0.00002 0.00002 -2.39293 D46 0.20010 -0.00000 0.00000 0.00001 0.00001 0.20011 D47 -2.89968 0.00000 0.00000 0.00002 0.00002 -2.89966 D48 0.25884 0.00000 0.00000 0.00001 0.00001 0.25885 D49 -0.27817 0.00000 0.00000 0.00001 0.00001 -0.27817 D50 2.88034 -0.00000 0.00000 -0.00000 -0.00000 2.88034 D51 2.27673 0.00000 0.00000 0.00002 0.00002 2.27675 D52 -0.84794 -0.00000 0.00000 0.00001 0.00001 -0.84793 D53 0.06502 0.00000 0.00000 -0.00002 -0.00002 0.06500 D54 3.09160 0.00000 0.00000 -0.00002 -0.00002 3.09158 D55 -2.50839 -0.00000 0.00000 -0.00001 -0.00001 -2.50840 D56 0.51820 0.00000 0.00000 -0.00001 -0.00001 0.51819 D57 1.22659 -0.00000 0.00000 -0.00003 -0.00003 1.22657 D58 -2.03001 -0.00000 0.00000 -0.00002 -0.00002 -2.03003 D59 -0.22249 -0.00000 0.00000 -0.00001 -0.00001 -0.22250 D60 -2.56454 -0.00000 0.00000 -0.00001 -0.00001 -2.56455 D61 2.28300 -0.00000 0.00000 0.00000 0.00000 2.28300 D62 -0.05905 -0.00000 0.00000 0.00000 0.00000 -0.05905 D63 3.13257 -0.00000 0.00000 -0.00000 -0.00000 3.13256 D64 -0.20337 -0.00000 0.00000 -0.00000 -0.00000 -0.20338 D65 -0.02615 0.00000 0.00000 0.00001 0.00001 -0.02614 D66 2.92110 0.00000 0.00000 0.00000 0.00000 2.92110 D67 -2.83580 0.00000 0.00000 -0.00000 -0.00000 -2.83580 D68 0.48865 0.00000 0.00000 0.00000 0.00000 0.48865 D69 0.49639 0.00000 0.00000 0.00000 0.00000 0.49639 D70 -2.46235 0.00000 0.00000 0.00000 0.00000 -2.46234 D71 -0.26150 0.00000 0.00000 -0.00000 -0.00000 -0.26150 D72 2.68490 0.00000 0.00000 -0.00000 -0.00000 2.68490 D73 2.76702 -0.00000 0.00000 0.00001 0.00001 2.76703 D74 -0.25585 -0.00000 0.00000 0.00001 0.00001 -0.25584 D75 -0.07126 -0.00000 0.00000 -0.00010 -0.00010 -0.07137 D76 3.05463 -0.00000 0.00000 -0.00010 -0.00010 3.05453 D77 1.26040 -0.00000 0.00000 -0.00009 -0.00009 1.26031 D78 -1.89689 -0.00000 0.00000 -0.00009 -0.00009 -1.89697 D79 -2.68652 -0.00000 0.00000 -0.00009 -0.00009 -2.68661 D80 0.43938 -0.00000 0.00000 -0.00009 -0.00009 0.43929 D81 0.00837 0.00000 0.00000 0.00000 0.00000 0.00837 D82 3.13965 0.00000 0.00000 0.00001 0.00001 3.13966 D83 -3.12118 -0.00000 0.00000 -0.00001 -0.00001 -3.12119 D84 0.01010 0.00000 0.00000 0.00000 0.00000 0.01010 D85 -2.95285 0.00000 0.00000 -0.00004 -0.00004 -2.95289 D86 0.18927 -0.00000 0.00000 -0.00005 -0.00005 0.18922 D87 0.19948 -0.00000 0.00000 -0.00005 -0.00005 0.19943 D88 -2.94159 -0.00000 0.00000 -0.00006 -0.00006 -2.94164 D89 -3.13219 -0.00000 0.00000 -0.00001 -0.00001 -3.13220 D90 0.02199 -0.00000 0.00000 -0.00001 -0.00001 0.02198 D91 0.00888 -0.00000 0.00000 -0.00000 -0.00000 0.00887 D92 -3.12012 0.00000 0.00000 -0.00000 -0.00000 -3.12013 D93 3.13415 0.00000 0.00000 0.00001 0.00001 3.13416 D94 -0.00644 0.00000 0.00000 0.00001 0.00001 -0.00643 D95 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00692 D96 3.13567 -0.00000 0.00000 0.00000 0.00000 3.13567 D97 -0.00477 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D99 3.12443 -0.00000 0.00000 0.00000 0.00000 3.12443 D100 -0.01088 -0.00000 0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13395 -0.00000 0.00000 0.00000 0.00000 3.13395 D104 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D105 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D110 3.14149 0.00000 0.00000 0.00000 0.00000 3.14150 D111 -3.13895 -0.00000 0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 0.00000 -0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000503 0.000006 NO RMS Displacement 0.000115 0.000004 NO Predicted change in Energy=-7.067899D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695140 5.257383 7.294646 2 9 0 -1.100812 8.022538 3.890778 3 9 0 3.912737 9.708409 3.997496 4 8 0 3.114910 5.640148 4.848058 5 1 0 3.295301 5.419613 3.912583 6 7 0 5.250578 7.453945 0.932612 7 7 0 4.383912 6.031067 2.448378 8 7 0 4.972058 7.081531 3.069476 9 7 0 2.056541 7.510333 8.469268 10 7 0 -0.504360 9.396210 15.392018 11 6 0 4.574805 6.304198 1.169977 12 6 0 5.477699 7.916580 2.150342 13 6 0 4.954521 7.172682 4.519365 14 6 0 3.552104 6.930126 5.046584 15 6 0 2.440497 8.033168 4.940746 16 6 0 1.079848 7.561329 4.597952 17 6 0 0.133612 8.438734 4.214118 18 6 0 0.373990 9.858543 4.381447 19 6 0 1.662413 10.257938 4.341282 20 6 0 2.679007 9.399446 4.452082 21 6 0 3.098763 7.552816 6.298587 22 6 0 2.318360 6.883517 7.359206 23 6 0 1.041458 5.476995 8.864591 24 6 0 1.332506 6.725942 9.338968 25 6 0 0.939164 7.282758 10.647965 26 6 0 0.402975 6.470707 11.655011 27 6 0 0.027878 7.009346 12.875169 28 6 0 0.191333 8.379777 13.107679 29 6 0 0.732620 9.200480 12.112388 30 6 0 1.102205 8.651002 10.894749 31 6 0 -0.193421 8.942199 14.371125 32 1 0 4.213716 5.649969 0.389966 33 1 0 5.989133 8.831542 2.408675 34 1 0 0.850602 6.506644 4.674605 35 1 0 -0.454940 10.488497 4.698698 36 1 0 3.738170 8.328470 6.707338 37 1 0 0.478153 4.686943 9.338998 38 1 0 0.284994 5.404534 11.496152 39 1 0 -0.385094 6.373632 13.649975 40 1 0 0.859817 10.261495 12.294873 41 1 0 1.521973 9.280122 10.119089 42 1 0 5.338597 8.148663 4.802774 43 1 0 5.601538 6.396026 4.935210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200937 0.000000 3 F 5.966621 5.290484 0.000000 4 O 2.854479 4.936039 4.232107 0.000000 5 H 3.745021 5.108963 4.333844 0.977900 0.000000 6 N 7.611931 7.029523 4.033105 4.814732 4.103881 7 N 5.595927 6.010714 4.018036 2.742562 1.924278 8 N 5.649582 6.199983 2.980582 2.947870 2.506854 9 N 2.566345 5.585142 5.317307 4.210808 5.164205 10 N 9.356021 11.598330 12.224703 11.763597 12.729029 11 C 6.848348 6.524422 4.474578 4.012547 3.153016 12 C 6.916860 6.805671 3.011932 4.247656 3.755423 13 C 4.689789 6.146905 2.790623 2.416789 2.488864 14 C 3.361572 4.917203 2.991571 1.376442 1.906188 15 C 3.715021 3.693700 2.421496 2.487964 2.935724 16 C 3.599848 2.338395 3.604963 2.809798 3.156724 17 C 4.695638 1.342227 3.992591 4.137886 4.382042 18 C 5.603823 2.405559 3.562680 5.052249 5.334602 19 C 5.807665 3.582650 2.341821 4.867294 5.124401 20 C 5.119067 4.061770 1.350628 3.805145 4.063244 21 C 2.869025 4.863601 3.256402 2.400540 3.206586 22 C 1.742666 5.001810 4.671525 2.913129 3.869966 23 C 1.714717 5.983973 7.059584 4.523092 5.441092 24 C 2.543112 6.106142 6.639580 4.952190 5.916478 25 C 3.989786 7.097067 7.678194 6.408663 7.374826 26 C 4.706870 8.059335 9.024339 7.374214 8.331599 27 C 6.082053 9.111520 10.059331 8.708558 9.671155 28 C 6.767726 9.313889 9.930233 9.180098 10.146278 29 C 6.299611 8.505522 8.730556 8.433372 9.386112 30 C 4.982866 7.369116 7.522586 7.048312 8.000136 31 C 8.198846 10.559679 11.183013 10.608365 11.574147 32 H 7.360160 6.791832 5.438363 4.591519 3.647654 33 H 7.421974 7.288240 2.757656 4.939306 4.599971 34 H 3.022997 2.592361 4.481791 2.430636 2.781882 35 H 6.223049 2.674105 4.491861 6.022675 6.354200 36 H 3.735033 5.607348 3.045973 3.327529 4.058107 37 H 2.446596 6.580458 8.095871 5.294302 6.157849 38 H 4.434278 8.161871 9.376231 7.229184 8.159209 39 H 6.779645 9.923361 11.079822 9.500620 10.453337 40 H 7.123284 8.915482 8.858481 9.049716 9.981893 41 H 4.918322 6.874037 6.585824 6.600805 7.521232 42 H 5.276714 6.504893 2.261495 3.352534 3.523523 43 H 4.703552 6.975521 3.834480 2.600436 2.705158 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185733 6.622387 6.151575 0.000000 10 N 15.683307 14.239284 13.681884 7.618347 0.000000 11 C 1.354595 1.321117 2.090491 7.815118 15.415087 12 C 1.322301 2.200081 1.340816 7.197096 14.605353 13 C 3.609924 2.432667 1.452858 4.910604 12.367621 14 C 4.481513 2.872436 2.438883 3.779962 11.382639 15 C 4.929218 3.741279 3.288779 3.587652 10.943453 16 C 5.553488 4.228381 4.209008 3.992946 11.062928 17 C 6.158037 5.194204 5.153908 4.760871 11.236958 18 C 6.438762 5.870758 5.529493 5.005532 11.055222 19 C 5.688262 5.371785 4.760336 4.974429 11.294081 20 C 4.773324 4.274051 3.541527 4.482633 11.393684 21 C 5.782194 4.334909 3.762779 2.408296 9.953446 22 C 7.086917 5.395313 5.048079 1.301417 8.877356 23 C 9.194634 7.255810 7.183837 2.306759 7.768984 24 C 9.303122 7.567969 7.258052 1.376907 6.866137 25 C 10.630412 8.981439 8.587097 2.459073 5.390407 26 C 11.808296 10.040082 9.744796 3.736852 4.831878 27 C 13.042197 11.342400 10.981883 4.876312 3.509263 28 C 13.216859 11.692512 11.194029 5.074424 2.595252 29 C 12.183994 10.806027 10.209655 4.228675 3.510613 30 C 10.857537 9.432648 8.869831 2.845143 4.833406 31 C 14.575515 13.098800 12.564694 6.476456 1.159755 32 H 2.150320 2.100300 3.131170 8.566766 16.166513 33 H 2.149883 3.228153 2.129234 7.344499 14.527612 34 H 5.853176 4.203158 4.460195 4.106233 11.182507 35 H 7.479628 6.953208 6.611663 5.421642 10.749076 36 H 6.033210 4.881985 4.038734 2.569363 9.724341 37 H 10.054832 8.033820 8.076889 3.349518 7.731855 38 H 11.850970 9.952683 9.787225 4.090818 5.633323 39 H 13.952032 12.179350 11.880538 5.838955 3.490690 40 H 12.500483 11.281367 10.589177 4.861717 3.493137 41 H 10.081109 8.808340 8.150701 2.477867 5.650070 42 H 3.933005 3.307388 2.068198 4.962110 12.158479 43 H 4.154895 2.792874 2.084976 5.128182 12.475093 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537592 0.000000 14 C 4.057806 3.615139 1.517751 0.000000 15 C 4.665116 4.126081 2.690412 1.569577 0.000000 16 C 5.054317 5.045601 3.894909 2.590702 1.480373 17 C 5.791998 5.752485 4.993719 3.828183 2.452385 18 C 6.371323 5.898889 5.311698 4.372464 2.813407 19 C 5.845619 4.983832 4.515362 3.891364 2.431949 20 C 4.893550 3.915301 3.184489 2.685754 1.470509 21 C 5.480911 4.795790 2.598841 1.469956 1.583598 22 C 6.613146 6.179070 3.885570 2.621548 2.680590 23 C 8.507402 8.409099 6.088383 4.795009 4.887524 24 C 8.799021 8.383113 6.045423 4.836617 4.720258 25 C 10.198418 9.654514 7.327684 6.190902 5.948904 26 C 11.285736 10.871160 8.492749 7.334807 7.188473 27 C 12.577094 12.064226 9.701441 8.585638 8.356076 28 C 12.885324 12.174705 9.894653 8.853107 8.478069 29 C 11.953543 11.108850 8.921346 7.939117 7.464041 30 C 10.589506 9.805559 7.594162 6.569966 6.133750 31 C 14.281643 13.511515 11.255651 10.248144 9.833408 32 H 1.080193 3.135937 4.463113 4.874487 5.434477 33 H 3.149947 1.079563 2.877021 4.063626 4.431885 34 H 5.117918 5.456176 4.160512 2.759677 2.220107 35 H 7.433610 6.950185 6.347366 5.370235 3.804048 36 H 5.954830 4.895082 2.757278 2.179011 2.211787 37 H 9.280677 9.332888 7.031759 5.736363 5.864523 38 H 11.217922 10.982656 8.579417 7.389071 7.384393 39 H 13.429660 12.999793 10.607451 9.477845 9.305305 40 H 12.378395 11.390127 9.314822 8.419271 7.845201 41 H 9.912744 9.000441 6.897869 5.947622 5.404980 42 H 4.145195 2.666198 1.086450 2.176197 2.903680 43 H 3.903792 3.175360 1.093047 2.120813 3.559838 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449702 0.000000 19 C 2.770734 2.379686 1.349505 0.000000 20 C 2.440751 2.731050 2.351353 1.335196 0.000000 21 C 2.639744 3.731217 4.051689 3.634808 2.644961 22 C 3.101268 4.133207 4.636636 4.574368 3.861519 23 C 4.748697 5.587753 6.304130 6.610849 6.126779 24 C 4.820677 5.534897 5.942133 6.128678 5.730823 25 C 6.058056 6.586318 6.798775 7.010637 6.774687 26 C 7.172844 7.701466 8.023903 8.331863 8.101853 27 C 8.362036 8.778846 8.965547 9.276437 9.148194 28 C 8.595043 8.893943 8.852527 9.085223 9.063531 29 C 7.698970 7.957496 7.767182 7.897647 7.906219 30 C 6.390425 6.753818 6.664199 6.770820 6.674910 31 C 9.952031 10.174734 10.047652 10.284602 10.336698 32 H 5.584046 6.248888 6.956113 6.584483 5.737133 33 H 5.523355 6.140118 6.039569 4.948745 3.931280 34 H 1.082030 2.111657 3.398283 3.852577 3.429415 35 H 3.306665 2.186947 1.088400 2.159650 3.326931 36 H 3.479179 4.384192 4.366760 3.691860 2.712009 37 H 5.576885 6.360742 7.164747 7.577310 7.136763 38 H 7.271088 7.890330 8.394352 8.754712 8.444498 39 H 9.246394 9.673113 9.931084 10.292322 10.156057 40 H 8.159774 8.315554 7.938559 7.993984 8.097033 41 H 5.799368 6.124064 5.879878 5.861646 5.785147 42 H 4.303935 5.246192 5.267687 4.263372 2.959875 43 H 4.681598 5.881399 6.294675 5.548317 4.218428 21 22 23 24 25 21 C 0.000000 22 C 1.477126 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612104 2.217250 1.367338 0.000000 25 C 4.863526 3.588525 2.540014 1.475885 0.000000 26 C 6.093399 4.721553 3.030111 2.508631 1.400382 27 C 7.278538 5.973943 4.411370 3.779827 2.421907 28 C 7.449882 6.309356 5.210821 4.270905 2.795155 29 C 6.489508 5.520474 4.950547 3.764979 2.421746 30 C 5.130006 4.135590 3.768230 2.485830 1.399848 31 C 8.828065 7.727498 6.622272 5.706387 4.230652 32 H 6.306801 7.326958 9.050547 9.462754 10.891062 33 H 5.012065 6.463523 8.798371 8.610847 9.787074 34 H 2.964122 3.082764 4.318864 4.694316 6.024220 35 H 4.879207 5.269285 6.686481 6.235694 6.900295 36 H 1.085153 2.128069 4.478494 3.909065 4.945350 37 H 4.932030 3.482941 1.080072 2.210755 2.943498 38 H 6.288648 4.841105 2.739088 2.738037 2.162195 39 H 8.220136 6.866034 5.073353 4.653930 3.404737 40 H 6.950199 6.156208 5.889930 4.632596 3.404626 41 H 4.479518 3.740976 4.033415 2.677372 2.146821 42 H 2.758505 4.154247 6.488572 6.216909 7.366889 43 H 3.075849 4.110068 6.089252 6.142196 7.426951 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787387 2.424782 1.398981 0.000000 30 C 2.412594 2.787701 2.408383 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454822 3.721375 32 H 11.920428 13.238181 13.615125 12.733395 11.359496 33 H 11.057732 12.182137 12.177325 11.042151 9.794290 34 H 6.994837 8.257048 8.663717 7.911466 6.584206 35 H 8.078920 8.899005 8.693407 7.617880 6.647717 36 H 6.249343 7.317684 7.317585 6.245663 4.958503 37 H 2.924275 4.254505 5.284150 5.303628 4.303901 38 H 1.084380 2.131482 3.384946 3.871605 3.401334 39 H 2.147174 1.083975 2.156611 3.406542 3.871659 40 H 3.871461 3.406661 2.156012 1.084081 2.147740 41 H 3.391759 3.871011 3.393066 2.145382 1.083350 42 H 8.609823 9.729611 9.773391 8.703551 7.437172 43 H 8.496256 9.720329 9.999742 9.115000 7.800322 31 32 33 34 35 31 C 0.000000 32 H 15.024461 0.000000 33 H 13.466122 4.165297 0.000000 34 H 10.052085 5.513851 6.078165 0.000000 35 H 9.798739 7.985791 7.036744 4.190486 0.000000 36 H 8.635259 6.878204 4.878362 3.973550 5.126648 37 H 6.624237 9.745102 9.776399 5.020617 7.487394 38 H 4.583604 11.783143 11.263385 6.933114 8.520538 39 H 2.674758 14.053490 13.154426 9.061011 9.852023 40 H 2.675944 13.200061 11.229050 8.495145 7.712457 41 H 4.597454 10.727502 8.922288 6.146977 5.894827 42 H 11.080896 5.194391 2.573175 4.780665 6.249057 43 H 11.362264 4.810602 3.530630 4.759365 7.313356 36 37 38 39 40 36 H 0.000000 37 H 5.551042 0.000000 38 H 6.588366 2.281570 0.000000 39 H 8.308003 4.708996 2.455020 0.000000 40 H 6.575869 6.321274 4.955648 4.301347 0.000000 41 H 4.178183 4.774453 4.294951 4.954972 2.477011 42 H 2.494205 7.495649 8.824424 10.685707 8.980817 43 H 3.216662 6.968744 8.502627 10.572956 9.570288 41 42 43 41 H 0.000000 42 H 6.641537 0.000000 43 H 7.199546 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248705 0.0642512 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8886617299 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8545447073 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000047 0.000009 -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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 912. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1805 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 912. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1805 1312. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001409 -0.000000431 0.000000252 2 9 0.000000241 -0.000002001 -0.000000086 3 9 -0.000000752 0.000001225 -0.000000215 4 8 0.000001506 0.000000710 -0.000000624 5 1 0.000001545 0.000000386 0.000000773 6 7 0.000000814 0.000001746 0.000000343 7 7 0.000001101 0.000001200 -0.000000172 8 7 0.000000879 0.000002016 0.000000642 9 7 -0.000000220 0.000000394 -0.000000139 10 7 -0.000001592 -0.000001203 0.000000058 11 6 0.000000464 0.000000998 0.000000028 12 6 -0.000000420 0.000002512 -0.000000500 13 6 0.000000939 0.000002052 -0.000000058 14 6 -0.000000512 0.000000014 0.000000471 15 6 0.000000627 0.000000824 -0.000000676 16 6 0.000000013 -0.000000575 0.000000016 17 6 -0.000001129 -0.000002313 -0.000000051 18 6 -0.000001280 -0.000000625 -0.000000006 19 6 -0.000001339 -0.000000247 -0.000000035 20 6 -0.000002373 -0.000000668 0.000000185 21 6 0.000000525 0.000000808 -0.000000334 22 6 0.000000538 0.000000251 0.000000139 23 6 0.000001281 -0.000000932 0.000000026 24 6 0.000000521 -0.000000694 0.000000167 25 6 0.000000127 -0.000000811 -0.000000097 26 6 0.000000578 -0.000001266 -0.000000067 27 6 0.000000008 -0.000001674 0.000000157 28 6 -0.000000746 -0.000000917 -0.000000078 29 6 -0.000001011 -0.000000240 -0.000000516 30 6 -0.000000790 -0.000000284 0.000000019 31 6 -0.000001040 -0.000001497 -0.000000279 32 1 0.000001424 0.000001068 0.000000319 33 1 -0.000000617 0.000002132 0.000000273 34 1 0.000000847 -0.000000878 0.000000059 35 1 -0.000001932 -0.000002017 -0.000000297 36 1 -0.000000504 0.000000765 0.000000199 37 1 0.000001889 -0.000000845 0.000000069 38 1 0.000001305 -0.000000843 0.000000110 39 1 0.000000637 -0.000001374 -0.000000124 40 1 -0.000001984 -0.000000696 -0.000000204 41 1 -0.000001319 -0.000000322 0.000000027 42 1 -0.000000263 0.000001905 0.000000121 43 1 0.000000604 0.000002346 0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002512 RMS 0.000000977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000610 RMS 0.000000179 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 31 32 33 41 44 87 DE= 7.46D-11 DEPred=-7.07D-11 R=-1.06D+00 Trust test=-1.06D+00 RLast= 2.68D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00203 0.00232 0.00310 0.00385 0.00849 Eigenvalues --- 0.01117 0.01278 0.01464 0.01591 0.01742 Eigenvalues --- 0.01841 0.01871 0.01943 0.02015 0.02064 Eigenvalues --- 0.02099 0.02111 0.02149 0.02157 0.02170 Eigenvalues --- 0.02201 0.02212 0.02228 0.02273 0.02406 Eigenvalues --- 0.02427 0.02522 0.02554 0.02587 0.02682 Eigenvalues --- 0.02757 0.03616 0.04173 0.05073 0.05463 Eigenvalues --- 0.05697 0.05859 0.06501 0.06802 0.07115 Eigenvalues --- 0.07522 0.08178 0.09230 0.09883 0.12121 Eigenvalues --- 0.12799 0.14307 0.15506 0.15777 0.15854 Eigenvalues --- 0.15933 0.15978 0.16002 0.16008 0.16129 Eigenvalues --- 0.16486 0.17402 0.18667 0.19269 0.20399 Eigenvalues --- 0.21971 0.22388 0.22867 0.23256 0.23691 Eigenvalues --- 0.23858 0.24203 0.24407 0.24733 0.24879 Eigenvalues --- 0.25065 0.25292 0.25953 0.26556 0.27613 Eigenvalues --- 0.29603 0.30083 0.30613 0.31036 0.32073 Eigenvalues --- 0.33179 0.34285 0.34373 0.34814 0.34948 Eigenvalues --- 0.35000 0.35267 0.35300 0.35374 0.35426 Eigenvalues --- 0.35434 0.35456 0.35554 0.35702 0.35846 Eigenvalues --- 0.36109 0.36284 0.36751 0.40153 0.42233 Eigenvalues --- 0.42513 0.43489 0.44096 0.45831 0.46569 Eigenvalues --- 0.46626 0.48000 0.48053 0.49091 0.49501 Eigenvalues --- 0.50584 0.50799 0.51572 0.52266 0.53700 Eigenvalues --- 0.54065 0.56305 0.56668 0.57897 0.59935 Eigenvalues --- 0.64077 0.68263 1.28381 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-4.01644383D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39713 0.60287 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007521 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24035 -0.00000 -0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 -0.00000 -0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 -0.00000 -0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 0.00000 -0.00000 -0.00000 -0.00000 2.60110 R7 2.55981 0.00000 0.00000 0.00000 0.00000 2.55982 R8 2.49879 0.00000 -0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 -0.00000 -0.00000 -0.00000 -0.00000 2.49655 R11 2.53377 0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 -0.00000 -0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 0.00000 -0.00000 0.00000 0.00000 2.45932 R14 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R15 2.19162 0.00000 0.00000 0.00000 0.00000 2.19162 R16 2.04127 -0.00000 -0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86813 0.00000 0.00000 0.00000 0.00000 2.86814 R19 2.05309 -0.00000 0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 0.00000 -0.00000 -0.00000 -0.00000 2.96607 R22 2.77782 -0.00000 -0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 0.00000 0.00000 0.00000 0.00000 2.79750 R24 2.77886 -0.00000 -0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 0.00000 0.00000 0.00000 0.00000 2.99257 R26 2.54414 -0.00000 -0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 -0.00000 0.00000 -0.00000 0.00000 2.04474 R28 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R29 2.55020 0.00000 -0.00000 0.00000 -0.00000 2.55019 R30 2.05678 -0.00000 -0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 -0.00000 -0.00000 0.00000 -0.00000 2.52315 R32 2.79136 0.00000 0.00000 0.00000 0.00000 2.79136 R33 2.05064 -0.00000 -0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 -0.00000 -0.00000 -0.00000 -0.00000 2.58389 R35 2.04104 -0.00000 -0.00000 -0.00000 -0.00000 2.04104 R36 2.78902 -0.00000 -0.00000 -0.00000 -0.00000 2.78902 R37 2.64634 0.00000 -0.00000 0.00000 0.00000 2.64634 R38 2.64533 0.00000 0.00000 0.00000 0.00000 2.64533 R39 2.61822 -0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04918 -0.00000 -0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R42 2.04842 -0.00000 -0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R44 2.71270 0.00000 0.00000 -0.00000 -0.00000 2.71270 R45 2.61928 -0.00000 -0.00000 -0.00000 -0.00000 2.61928 R46 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 -0.00000 -0.00000 -0.00000 -0.00000 2.04723 A1 1.55370 0.00000 -0.00000 0.00000 0.00000 1.55370 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79392 0.00000 0.00000 0.00000 0.00000 1.79392 A4 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A5 1.90961 -0.00000 -0.00000 -0.00000 -0.00000 1.90961 A6 2.09550 -0.00000 -0.00000 -0.00000 -0.00000 2.09550 A7 2.27783 0.00000 0.00000 0.00000 0.00000 2.27783 A8 1.94999 -0.00000 -0.00000 -0.00000 -0.00000 1.94999 A9 2.00108 -0.00000 -0.00000 -0.00000 -0.00000 2.00108 A10 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A11 2.12379 -0.00000 -0.00000 -0.00000 -0.00000 2.12379 A12 1.92690 -0.00000 0.00000 0.00000 0.00000 1.92690 A13 2.21213 0.00000 0.00000 0.00000 0.00000 2.21214 A14 2.14415 -0.00000 -0.00000 -0.00000 -0.00000 2.14415 A15 1.92600 -0.00000 0.00000 0.00000 0.00000 1.92601 A16 1.88853 0.00000 0.00000 0.00000 0.00000 1.88853 A17 1.90492 0.00000 0.00000 -0.00000 -0.00000 1.90492 A18 1.96016 0.00000 -0.00000 -0.00000 -0.00000 1.96016 A19 1.87680 -0.00000 -0.00000 -0.00000 -0.00000 1.87680 A20 1.90688 -0.00000 -0.00000 -0.00000 -0.00000 1.90688 A21 1.97486 0.00000 0.00000 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0.00887 0.00000 0.00000 -0.00000 0.00000 0.00888 D92 -3.12013 -0.00000 0.00000 0.00000 0.00000 -3.12012 D93 3.13416 -0.00000 -0.00001 0.00000 -0.00000 3.13416 D94 -0.00643 -0.00000 -0.00000 0.00000 -0.00000 -0.00643 D95 -0.00692 -0.00000 -0.00000 -0.00000 -0.00000 -0.00693 D96 3.13567 0.00000 -0.00000 -0.00000 -0.00000 3.13567 D97 -0.00477 0.00000 -0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14008 -0.00000 -0.00000 0.00000 0.00000 -3.14008 D99 3.12443 0.00000 -0.00000 -0.00000 -0.00000 3.12443 D100 -0.01088 0.00000 -0.00000 -0.00000 -0.00000 -0.01088 D101 -0.00138 -0.00000 -0.00000 0.00000 -0.00000 -0.00138 D102 -3.13954 -0.00000 -0.00000 0.00000 -0.00000 -3.13954 D103 3.13395 0.00000 -0.00000 -0.00000 -0.00000 3.13395 D104 -0.00421 -0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D105 0.00330 -0.00000 0.00000 -0.00000 0.00000 0.00330 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14145 0.00000 0.00000 -0.00000 0.00000 3.14145 D108 -0.00186 -0.00000 0.00000 -0.00000 0.00000 -0.00186 D109 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D110 3.14150 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D111 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 0.00000 0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000362 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-1.051373D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695223 5.257350 7.294667 2 9 0 -1.100816 8.022629 3.890923 3 9 0 3.912767 9.708398 3.997483 4 8 0 3.114902 5.640142 4.848039 5 1 0 3.295288 5.419606 3.912565 6 7 0 5.250524 7.453927 0.932573 7 7 0 4.383884 6.031048 2.448351 8 7 0 4.972044 7.081510 3.069441 9 7 0 2.056566 7.510323 8.469262 10 7 0 -0.504495 9.396239 15.391944 11 6 0 4.574753 6.304181 1.169948 12 6 0 5.477667 7.916561 2.150299 13 6 0 4.954531 7.172655 4.519331 14 6 0 3.552118 6.930110 5.046572 15 6 0 2.440531 8.033174 4.940768 16 6 0 1.079861 7.561364 4.598012 17 6 0 0.133627 8.438794 4.214228 18 6 0 0.374039 9.858596 4.381573 19 6 0 1.662469 10.257967 4.341368 20 6 0 2.679049 9.399453 4.452115 21 6 0 3.098814 7.552794 6.298591 22 6 0 2.318410 6.883498 7.359211 23 6 0 1.041525 5.476967 8.864604 24 6 0 1.332541 6.725928 9.338966 25 6 0 0.939168 7.282752 10.647950 26 6 0 0.403036 6.470692 11.655019 27 6 0 0.027904 7.009339 12.875162 28 6 0 0.191268 8.379789 13.107634 29 6 0 0.732500 9.200501 12.112321 30 6 0 1.102120 8.651014 10.894696 31 6 0 -0.193524 8.942219 14.371064 32 1 0 4.213648 5.649954 0.389943 33 1 0 5.989110 8.831520 2.408626 34 1 0 0.850600 6.506683 4.674657 35 1 0 -0.454869 10.488559 4.698862 36 1 0 3.738244 8.328429 6.707342 37 1 0 0.478228 4.686913 9.339016 38 1 0 0.285128 5.404507 11.496189 39 1 0 -0.385024 6.373620 13.649987 40 1 0 0.859625 10.261530 12.294776 41 1 0 1.521846 9.280141 10.119018 42 1 0 5.338621 8.148631 4.802739 43 1 0 5.601546 6.395991 4.935162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200969 0.000000 3 F 5.966637 5.290481 0.000000 4 O 2.854472 4.936050 4.232108 0.000000 5 H 3.745017 5.109005 4.333847 0.977900 0.000000 6 N 7.611922 7.029565 4.033101 4.814724 4.103871 7 N 5.595917 6.010770 4.018042 2.742558 1.924272 8 N 5.649571 6.200014 2.980582 2.947868 2.506849 9 N 2.566346 5.585043 5.317314 4.210809 5.164206 10 N 9.356017 11.598098 12.224704 11.763598 12.729027 11 C 6.848338 6.524481 4.474581 4.012539 3.153006 12 C 6.916850 6.805694 3.011924 4.247652 3.755415 13 C 4.689773 6.146916 2.790625 2.416791 2.488862 14 C 3.361565 4.917207 2.991578 1.376442 1.906190 15 C 3.715041 3.693700 2.421496 2.487966 2.935736 16 C 3.599876 2.338396 3.604961 2.809804 3.156752 17 C 4.695666 1.342226 3.992590 4.137894 4.382077 18 C 5.603849 2.405558 3.562679 5.052254 5.334632 19 C 5.807687 3.582650 2.341822 4.867298 5.124423 20 C 5.119086 4.061768 1.350629 3.805147 4.063256 21 C 2.869024 4.863590 3.256416 2.400541 3.206589 22 C 1.742666 5.001775 4.671536 2.913129 3.869967 23 C 1.714717 5.983938 7.059597 4.523087 5.441088 24 C 2.543111 6.106048 6.639589 4.952188 5.916476 25 C 3.989784 7.096926 7.678200 6.408662 7.374824 26 C 4.706869 8.059234 9.024345 7.374212 8.331597 27 C 6.082051 9.111384 10.059337 8.708557 9.671153 28 C 6.767723 9.313688 9.930237 9.180098 10.146276 29 C 6.299608 8.505281 8.730558 8.433373 9.386110 30 C 4.982864 7.368896 7.522589 7.048312 8.000135 31 C 8.198843 10.559459 11.183016 10.608365 11.574145 32 H 7.360150 6.791905 5.438367 4.591509 3.647644 33 H 7.421964 7.288248 2.757640 4.939301 4.599963 34 H 3.023024 2.592365 4.481787 2.430642 2.781910 35 H 6.223074 2.674103 4.491862 6.022679 6.354229 36 H 3.735025 5.607337 3.045999 3.327529 4.058108 37 H 2.446597 6.580433 8.095885 5.294296 6.157844 38 H 4.434277 8.161830 9.376238 7.229180 8.159207 39 H 6.779644 9.923251 11.079828 9.500619 10.453336 40 H 7.123281 8.915198 8.858482 9.049718 9.981891 41 H 4.918319 6.873780 6.585826 6.600806 7.521230 42 H 5.276700 6.504893 2.261497 3.352535 3.523520 43 H 4.703523 6.975532 3.834482 2.600442 2.705154 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354679 0.000000 9 N 8.185734 6.622389 6.151582 0.000000 10 N 15.683311 14.239289 13.681905 7.618349 0.000000 11 C 1.354596 1.321116 2.090491 7.815116 15.415082 12 C 1.322300 2.200081 1.340816 7.197101 14.605372 13 C 3.609925 2.432665 1.452857 4.910619 12.367660 14 C 4.481513 2.872438 2.438884 3.779965 11.382646 15 C 4.929220 3.741292 3.288782 3.587628 10.943410 16 C 5.553505 4.228413 4.209023 3.992886 11.062817 17 C 6.158072 5.194251 5.153934 4.760785 11.236781 18 C 6.438799 5.870803 5.529516 5.005446 11.055039 19 C 5.688292 5.371821 4.760354 4.974372 11.293961 20 C 4.773335 4.274071 3.541536 4.482607 11.393631 21 C 5.782195 4.334912 3.762779 2.408298 9.953452 22 C 7.086915 5.395313 5.048080 1.301417 8.877357 23 C 9.194627 7.255802 7.183832 2.306760 7.768980 24 C 9.303119 7.567967 7.258055 1.376907 6.866135 25 C 10.630411 8.981439 8.587105 2.459074 5.390406 26 C 11.808291 10.040078 9.744797 3.736849 4.831878 27 C 13.042195 11.342398 10.981889 4.876311 3.509264 28 C 13.216860 11.692515 11.194045 5.074425 2.595252 29 C 12.183998 10.806033 10.209678 4.228679 3.510613 30 C 10.857540 9.432653 8.869852 2.845149 4.833406 31 C 14.575518 13.098804 12.564713 6.476457 1.159756 32 H 2.150321 2.100299 3.131170 8.566760 16.166495 33 H 2.149884 3.228152 2.129233 7.344506 14.527641 34 H 5.853187 4.203185 4.460207 4.106176 11.182400 35 H 7.479668 6.953254 6.611685 5.421542 10.748843 36 H 6.033216 4.881988 4.038736 2.569377 9.724370 37 H 10.054823 8.033811 8.076884 3.349518 7.731845 38 H 11.850961 9.952674 9.787216 4.090812 5.633324 39 H 13.952028 12.179346 11.880540 5.838952 3.490690 40 H 12.500491 11.281377 10.589208 4.861724 3.493136 41 H 10.081115 8.808348 8.150729 2.477877 5.650069 42 H 3.933009 3.307389 2.068199 4.962128 12.158528 43 H 4.154896 2.792868 2.084975 5.128205 12.475156 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537594 0.000000 14 C 4.057805 3.615138 1.517752 0.000000 15 C 4.665126 4.126077 2.690409 1.569577 0.000000 16 C 5.054345 5.045608 3.894913 2.590703 1.480374 17 C 5.792047 5.752503 4.993727 3.828186 2.452385 18 C 6.371373 5.898907 5.311701 4.372464 2.813406 19 C 5.845659 4.983845 4.515362 3.891365 2.431947 20 C 4.893570 3.915302 3.184488 2.685756 1.470507 21 C 5.480913 4.795790 2.598837 1.469956 1.583599 22 C 6.613144 6.179069 3.885572 2.621547 2.680585 23 C 8.507392 8.409095 6.088380 4.795005 4.887525 24 C 8.799015 8.383115 6.045433 4.836616 4.720242 25 C 10.198412 9.654520 7.327703 6.190904 5.948878 26 C 11.285728 10.871160 8.492756 7.334804 7.188456 27 C 12.577087 12.064231 9.701456 8.585638 8.356053 28 C 12.885318 12.174719 9.894685 8.853112 8.478032 29 C 11.953539 11.108870 8.921390 7.939126 7.463993 30 C 10.589501 9.805577 7.594202 6.569974 6.133705 31 C 14.281638 13.511532 11.255687 10.248150 9.833367 32 H 1.080193 3.135937 4.463112 4.874486 5.434490 33 H 3.149947 1.079563 2.877023 4.063624 4.431874 34 H 5.117940 5.456180 4.160516 2.759677 2.220106 35 H 7.433663 6.950204 6.347366 5.370233 3.804047 36 H 5.954835 4.895087 2.757274 2.179012 2.211791 37 H 9.280665 9.332882 7.031754 5.736359 5.864528 38 H 11.217912 10.982648 8.579407 7.389063 7.384389 39 H 13.429653 12.999794 10.607459 9.477843 9.305287 40 H 12.378392 11.390155 9.314878 8.419284 7.845144 41 H 9.912741 9.000465 6.897922 5.947635 5.404923 42 H 4.145197 2.666202 1.086450 2.176198 2.903672 43 H 3.903789 3.175365 1.093047 2.120814 3.559834 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770734 2.379687 1.349505 0.000000 20 C 2.440749 2.731049 2.351353 1.335196 0.000000 21 C 2.639738 3.731206 4.051677 3.634801 2.644963 22 C 3.101246 4.133176 4.636607 4.574350 3.861515 23 C 4.748683 5.587727 6.304108 6.610840 6.126781 24 C 4.820627 5.534821 5.942061 6.128633 5.730805 25 C 6.057984 6.586206 6.798664 7.010566 6.774657 26 C 7.172796 7.701388 8.023824 8.331813 8.101833 27 C 8.361971 8.778742 8.965441 9.276369 9.148166 28 C 8.594945 8.893788 8.852368 9.085120 9.063485 29 C 7.698848 7.957306 7.766985 7.897518 7.906161 30 C 6.390310 6.753642 6.664018 6.770702 6.674857 31 C 9.951926 10.174566 10.047478 10.284489 10.336648 32 H 5.584080 6.248948 6.956175 6.584532 5.737157 33 H 5.523353 6.140122 6.039571 4.948744 3.931272 34 H 1.082030 2.111658 3.398284 3.852577 3.429413 35 H 3.306665 2.186946 1.088400 2.159651 3.326932 36 H 3.479175 4.384183 4.366748 3.691855 2.712017 37 H 5.576877 6.360725 7.164734 7.577306 7.136768 38 H 7.271072 7.890299 8.394319 8.754691 8.444491 39 H 9.246344 9.673029 9.930999 10.292267 10.156035 40 H 8.159631 8.315330 7.938321 7.993827 8.096963 41 H 5.799229 6.123852 5.879656 5.861498 5.785080 42 H 4.303932 5.246189 5.267678 4.263363 2.959868 43 H 4.681602 5.881405 6.294674 5.548314 4.218425 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863529 3.588525 2.540012 1.475885 0.000000 26 C 6.093397 4.721549 3.030111 2.508630 1.400382 27 C 7.278538 5.973941 4.411368 3.779826 2.421907 28 C 7.449886 6.309356 5.210817 4.270904 2.795154 29 C 6.489517 5.520477 4.950542 3.764978 2.421746 30 C 5.130016 4.135593 3.768225 2.485830 1.399849 31 C 8.828070 7.727498 6.622267 5.706386 4.230650 32 H 6.306803 7.326954 9.050533 9.462742 10.891049 33 H 5.012063 6.463522 8.798367 8.610851 9.787086 34 H 2.964115 3.082741 4.318845 4.694264 6.024148 35 H 4.879192 5.269250 6.686453 6.235607 6.900158 36 H 1.085153 2.128071 4.478494 3.909074 4.945367 37 H 4.932031 3.482942 1.080072 2.210753 2.943494 38 H 6.288640 4.841098 2.739093 2.738035 2.162194 39 H 8.220134 6.866031 5.073354 4.653929 3.404737 40 H 6.950213 6.156213 5.889925 4.632596 3.404626 41 H 4.479534 3.740982 4.033410 2.677372 2.146821 42 H 2.758501 4.154249 6.488572 6.216922 7.366914 43 H 3.075841 4.110068 6.089246 6.142211 7.426982 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412595 2.787701 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454822 3.721374 32 H 11.920415 13.238167 13.615108 12.733378 11.359481 33 H 11.057735 12.182146 12.177347 11.042182 9.794317 34 H 6.994788 8.256984 8.663622 7.911350 6.584095 35 H 8.078823 8.898872 8.693207 7.617631 6.647492 36 H 6.249344 7.317693 7.317609 6.245703 4.958543 37 H 2.924276 4.254502 5.284142 5.303617 4.303891 38 H 1.084380 2.131482 3.384946 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609832 9.729631 9.773431 8.703606 7.437222 43 H 8.496268 9.720354 9.999793 9.115070 7.800386 31 32 33 34 35 31 C 0.000000 32 H 15.024444 0.000000 33 H 13.466148 4.165298 0.000000 34 H 10.051982 5.513878 6.078162 0.000000 35 H 9.798518 7.985858 7.036748 4.190486 0.000000 36 H 8.635287 6.878209 4.878366 3.973545 5.126631 37 H 6.624227 9.745087 9.776395 5.020605 7.487376 38 H 4.583603 11.783132 11.263375 6.933098 8.520495 39 H 2.674758 14.053477 13.154430 9.060961 9.851915 40 H 2.675944 13.200043 11.229092 8.495009 7.712156 41 H 4.597454 10.727486 8.922324 6.146846 5.894554 42 H 11.080941 5.194393 2.573179 4.780663 6.249046 43 H 11.362323 4.810597 3.530636 4.759371 7.313352 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588352 2.281584 0.000000 39 H 8.308004 4.708997 2.455021 0.000000 40 H 6.575922 6.321261 4.955649 4.301348 0.000000 41 H 4.178243 4.774441 4.294951 4.954973 2.477011 42 H 2.494202 7.495647 8.824414 10.685718 8.980889 43 H 3.216649 6.968735 8.502613 10.572970 9.570378 41 42 43 41 H 0.000000 42 H 6.641605 0.000000 43 H 7.199628 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248732 0.0642517 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8905337399 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8564166758 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000002 0.000016 -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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2516. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2493 2411. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2516. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3162 489. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 4 cycles NFock= 4 Conv=0.99D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001482 -0.000000344 0.000000076 2 9 -0.000000150 -0.000002252 -0.000000100 3 9 -0.000001269 0.000001032 -0.000000071 4 8 0.000001353 0.000000561 0.000000065 5 1 0.000001533 0.000000585 0.000000155 6 7 0.000000345 0.000001764 0.000000094 7 7 0.000001106 0.000001350 0.000000128 8 7 0.000000447 0.000001701 0.000000118 9 7 -0.000000015 0.000000013 0.000000048 10 7 -0.000001446 -0.000001417 -0.000000220 11 6 0.000000935 0.000001308 0.000000123 12 6 -0.000000000 0.000001978 0.000000154 13 6 0.000000430 0.000001777 0.000000061 14 6 0.000000463 0.000000772 0.000000033 15 6 -0.000000179 0.000000090 0.000000009 16 6 0.000000111 -0.000000824 -0.000000011 17 6 -0.000000570 -0.000001459 -0.000000152 18 6 -0.000001468 -0.000001261 -0.000000152 19 6 -0.000001662 -0.000000460 -0.000000148 20 6 -0.000001091 0.000000271 -0.000000005 21 6 0.000000016 0.000000604 0.000000038 22 6 0.000000430 0.000000122 0.000000057 23 6 0.000001350 -0.000000634 0.000000056 24 6 0.000000489 -0.000000441 0.000000014 25 6 0.000000104 -0.000000647 -0.000000032 26 6 0.000000608 -0.000000949 -0.000000052 27 6 0.000000159 -0.000001262 -0.000000077 28 6 -0.000000706 -0.000001052 -0.000000173 29 6 -0.000001182 -0.000000665 -0.000000169 30 6 -0.000000812 -0.000000598 -0.000000114 31 6 -0.000001209 -0.000001151 0.000000092 32 1 0.000001475 0.000001075 0.000000139 33 1 -0.000000667 0.000002323 0.000000073 34 1 0.000000780 -0.000000947 0.000000005 35 1 -0.000001828 -0.000001834 -0.000000208 36 1 -0.000000445 0.000001034 0.000000050 37 1 0.000001844 -0.000001001 0.000000057 38 1 0.000001251 -0.000001026 0.000000028 39 1 0.000000545 -0.000001391 -0.000000021 40 1 -0.000001907 -0.000000624 -0.000000130 41 1 -0.000001199 -0.000000292 -0.000000074 42 1 -0.000000302 0.000001994 0.000000088 43 1 0.000000853 0.000002177 0.000000146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002323 RMS 0.000000913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000044 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 32 33 44 88 DE= -7.69D-11 DEPred=-1.05D-10 R= 7.31D-01 Trust test= 7.31D-01 RLast= 1.91D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00095 0.00205 0.00291 0.00382 0.00823 Eigenvalues --- 0.01082 0.01319 0.01458 0.01593 0.01751 Eigenvalues --- 0.01841 0.01885 0.01939 0.02016 0.02061 Eigenvalues --- 0.02099 0.02129 0.02150 0.02159 0.02173 Eigenvalues --- 0.02202 0.02212 0.02226 0.02278 0.02407 Eigenvalues --- 0.02424 0.02527 0.02559 0.02595 0.02682 Eigenvalues --- 0.02788 0.03626 0.04443 0.05076 0.05450 Eigenvalues --- 0.05735 0.05949 0.06514 0.06776 0.07159 Eigenvalues --- 0.07554 0.08200 0.09255 0.09998 0.12170 Eigenvalues --- 0.12833 0.14306 0.15541 0.15786 0.15877 Eigenvalues --- 0.15941 0.15976 0.16002 0.16008 0.16136 Eigenvalues --- 0.16507 0.17428 0.18774 0.19323 0.20341 Eigenvalues --- 0.21989 0.22523 0.22877 0.23255 0.23682 Eigenvalues --- 0.23859 0.24210 0.24452 0.24742 0.24889 Eigenvalues --- 0.25068 0.25316 0.25949 0.26578 0.27786 Eigenvalues --- 0.29564 0.30196 0.30602 0.31141 0.32091 Eigenvalues --- 0.33202 0.34264 0.34413 0.34847 0.34954 Eigenvalues --- 0.35014 0.35272 0.35300 0.35377 0.35427 Eigenvalues --- 0.35436 0.35454 0.35560 0.35688 0.35828 Eigenvalues --- 0.36108 0.36273 0.36680 0.40221 0.42155 Eigenvalues --- 0.42516 0.43605 0.44158 0.45830 0.46564 Eigenvalues --- 0.46638 0.48022 0.48226 0.49191 0.49543 Eigenvalues --- 0.50609 0.50927 0.51639 0.52340 0.54020 Eigenvalues --- 0.54240 0.56359 0.57003 0.57897 0.60063 Eigenvalues --- 0.64090 0.68357 1.28404 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-3.79998588D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.84090 0.15910 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002188 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 -0.00000 0.00000 0.00000 3.29316 R2 3.24034 -0.00000 0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 -0.00000 0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 0.00000 -0.00000 0.00000 -0.00000 2.55232 R5 1.84796 -0.00000 0.00000 -0.00000 0.00000 1.84796 R6 2.60110 0.00000 0.00000 -0.00000 0.00000 2.60110 R7 2.55982 0.00000 -0.00000 0.00000 0.00000 2.55982 R8 2.49879 0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 -0.00000 -0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 -0.00000 -0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 -0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 0.00000 -0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 -0.00000 -0.00000 0.00000 0.00000 2.60198 R15 2.19162 -0.00000 -0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 0.00000 0.00000 -0.00000 0.00000 2.04127 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 0.00000 -0.00000 0.00000 0.00000 2.86814 R19 2.05309 0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R21 2.96607 0.00000 0.00000 -0.00000 -0.00000 2.96607 R22 2.77781 0.00000 0.00000 0.00000 0.00000 2.77781 R23 2.79750 0.00000 -0.00000 0.00000 0.00000 2.79750 R24 2.77886 0.00000 0.00000 -0.00000 0.00000 2.77886 R25 2.99257 -0.00000 -0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 0.00000 0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 -0.00000 -0.00000 0.00000 0.00000 2.04474 R28 2.73954 -0.00000 -0.00000 0.00000 0.00000 2.73954 R29 2.55019 0.00000 0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 0.00000 0.00000 -0.00000 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0.00888 D92 -3.12012 -0.00000 -0.00000 -0.00000 -0.00000 -3.12013 D93 3.13416 -0.00000 0.00000 -0.00000 -0.00000 3.13416 D94 -0.00643 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D95 -0.00693 0.00000 0.00000 -0.00000 0.00000 -0.00693 D96 3.13567 -0.00000 0.00000 0.00000 0.00000 3.13567 D97 -0.00477 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D99 3.12443 0.00000 0.00000 0.00000 0.00000 3.12443 D100 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D104 -0.00421 0.00000 0.00000 -0.00000 0.00000 -0.00421 D105 0.00330 0.00000 -0.00000 0.00000 0.00000 0.00330 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14145 0.00000 -0.00000 0.00000 0.00000 3.14146 D108 -0.00186 0.00000 -0.00000 0.00000 0.00000 -0.00186 D109 0.00091 -0.00000 -0.00000 -0.00000 -0.00000 0.00091 D110 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 -0.00000 -0.00000 0.00000 -0.00000 -3.13895 D112 0.00163 -0.00000 -0.00000 -0.00000 -0.00000 0.00163 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 0.000022 0.000004 NO Predicted change in Energy=-1.547250D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695247 5.257340 7.294677 2 9 0 -1.100819 8.022609 3.890947 3 9 0 3.912760 9.708393 3.997474 4 8 0 3.114912 5.640137 4.848041 5 1 0 3.295286 5.419607 3.912562 6 7 0 5.250524 7.453942 0.932568 7 7 0 4.383858 6.031072 2.448340 8 7 0 4.972040 7.081519 3.069435 9 7 0 2.056577 7.510319 8.469265 10 7 0 -0.504524 9.396257 15.391927 11 6 0 4.574730 6.304208 1.169938 12 6 0 5.477679 7.916564 2.150296 13 6 0 4.954534 7.172656 4.519325 14 6 0 3.552125 6.930107 5.046572 15 6 0 2.440533 8.033166 4.940772 16 6 0 1.079863 7.561353 4.598024 17 6 0 0.133625 8.438779 4.214243 18 6 0 0.374033 9.858582 4.381584 19 6 0 1.662461 10.257956 4.341372 20 6 0 2.679045 9.399446 4.452115 21 6 0 3.098824 7.552789 6.298593 22 6 0 2.318425 6.883492 7.359216 23 6 0 1.041546 5.476959 8.864612 24 6 0 1.332553 6.725923 9.338970 25 6 0 0.939175 7.282752 10.647951 26 6 0 0.403011 6.470699 11.655010 27 6 0 0.027871 7.009351 12.875149 28 6 0 0.191257 8.379797 13.107626 29 6 0 0.732521 9.200501 12.112323 30 6 0 1.102148 8.651009 10.894703 31 6 0 -0.193545 8.942232 14.371051 32 1 0 4.213609 5.649993 0.389931 33 1 0 5.989140 8.831511 2.408628 34 1 0 0.850605 6.506670 4.674672 35 1 0 -0.454875 10.488543 4.698878 36 1 0 3.738253 8.328426 6.707342 37 1 0 0.478254 4.686902 9.339027 38 1 0 0.285082 5.404518 11.496176 39 1 0 -0.385082 6.373638 13.649965 40 1 0 0.859664 10.261527 12.294783 41 1 0 1.521897 9.280130 10.119032 42 1 0 5.338624 8.148632 4.802736 43 1 0 5.601553 6.395992 4.935150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200969 0.000000 3 F 5.966639 5.290481 0.000000 4 O 2.854472 4.936051 4.232107 0.000000 5 H 3.745017 5.108995 4.333839 0.977900 0.000000 6 N 7.611930 7.029577 4.033089 4.814733 4.103881 7 N 5.595915 6.010742 4.018014 2.742556 1.924273 8 N 5.649573 6.200012 2.980570 2.947871 2.506854 9 N 2.566346 5.585033 5.317317 4.210810 5.164205 10 N 9.356018 11.598061 12.224704 11.763600 12.729026 11 C 6.848342 6.524465 4.474554 4.012542 3.153012 12 C 6.916858 6.805715 3.011925 4.247660 3.755425 13 C 4.689773 6.146917 2.790624 2.416791 2.488865 14 C 3.361565 4.917207 2.991578 1.376442 1.906189 15 C 3.715041 3.693701 2.421496 2.487966 2.935730 16 C 3.599876 2.338396 3.604961 2.809804 3.156743 17 C 4.695667 1.342226 3.992589 4.137894 4.382067 18 C 5.603851 2.405558 3.562679 5.052255 5.334622 19 C 5.807689 3.582650 2.341822 4.867297 5.124413 20 C 5.119087 4.061769 1.350629 3.805146 4.063248 21 C 2.869024 4.863589 3.256419 2.400542 3.206588 22 C 1.742666 5.001771 4.671539 2.913130 3.869966 23 C 1.714717 5.983930 7.059599 4.523087 5.441087 24 C 2.543111 6.106034 6.639591 4.952189 5.916475 25 C 3.989785 7.096905 7.678202 6.408664 7.374823 26 C 4.706869 8.059194 9.024347 7.374217 8.331599 27 C 6.082051 9.111340 10.059338 8.708561 9.671155 28 C 6.767724 9.313657 9.930237 9.180100 10.146275 29 C 6.299609 8.505268 8.730558 8.433373 9.386106 30 C 4.982865 7.368891 7.522590 7.048311 8.000131 31 C 8.198844 10.559425 11.183016 10.608367 11.574144 32 H 7.360153 6.791875 5.438335 4.591512 3.647647 33 H 7.421974 7.288286 2.757664 4.939311 4.599974 34 H 3.023023 2.592365 4.481787 2.430643 2.781902 35 H 6.223077 2.674103 4.491863 6.022679 6.354219 36 H 3.735025 5.607336 3.046004 3.327529 4.058108 37 H 2.446596 6.580425 8.095886 5.294296 6.157843 38 H 4.434277 8.161779 9.376242 7.229187 8.159212 39 H 6.779644 9.923196 11.079829 9.500624 10.453339 40 H 7.123282 8.915195 8.858481 9.049716 9.981886 41 H 4.918320 6.873794 6.585826 6.600803 7.521224 42 H 5.276698 6.504896 2.261502 3.352535 3.523523 43 H 4.703523 6.975531 3.834483 2.600440 2.705158 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185736 6.622382 6.151582 0.000000 10 N 15.683310 14.239283 13.681907 7.618349 0.000000 11 C 1.354596 1.321116 2.090491 7.815112 15.415075 12 C 1.322301 2.200080 1.340816 7.197107 14.605377 13 C 3.609925 2.432666 1.452857 4.910621 12.367667 14 C 4.481517 2.872430 2.438884 3.779965 11.382647 15 C 4.929224 3.741271 3.288778 3.587625 10.943400 16 C 5.553514 4.228389 4.209022 3.992879 11.062798 17 C 6.158080 5.194222 5.153931 4.760776 11.236753 18 C 6.438802 5.870771 5.529510 5.005439 11.055010 19 C 5.688289 5.371789 4.760346 4.974368 11.293941 20 C 4.773332 4.274042 3.541527 4.482606 11.393621 21 C 5.782197 4.334903 3.762778 2.408298 9.953452 22 C 7.086919 5.395307 5.048080 1.301417 8.877357 23 C 9.194633 7.255800 7.183834 2.306760 7.768981 24 C 9.303123 7.567962 7.258056 1.376907 6.866136 25 C 10.630414 8.981434 8.587107 2.459074 5.390406 26 C 11.808298 10.040079 9.744805 3.736851 4.831879 27 C 13.042200 11.342398 10.981896 4.876313 3.509264 28 C 13.216861 11.692509 11.194047 5.074425 2.595252 29 C 12.183995 10.806021 10.209674 4.228677 3.510613 30 C 10.857537 9.432641 8.869847 2.845146 4.833406 31 C 14.575518 13.098798 12.564715 6.476458 1.159755 32 H 2.150321 2.100299 3.131170 8.566753 16.166483 33 H 2.149884 3.228152 2.129233 7.344517 14.527652 34 H 5.853200 4.203168 4.460209 4.106168 11.182380 35 H 7.479670 6.953222 6.611679 5.421534 10.748807 36 H 6.033216 4.881981 4.038735 2.569379 9.724373 37 H 10.054830 8.033809 8.076885 3.349518 7.731848 38 H 11.850973 9.952681 9.787230 4.090816 5.633324 39 H 13.952035 12.179349 11.880550 5.838955 3.490691 40 H 12.500484 11.281361 10.589199 4.861721 3.493137 41 H 10.081108 8.808332 8.150718 2.477871 5.650070 42 H 3.933008 3.307388 2.068199 4.962128 12.158533 43 H 4.154893 2.792878 2.084976 5.128212 12.475174 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057803 3.615145 1.517752 0.000000 15 C 4.665113 4.126089 2.690408 1.569576 0.000000 16 C 5.054332 5.045625 3.894914 2.590703 1.480374 17 C 5.792029 5.752521 4.993727 3.828186 2.452385 18 C 6.371350 5.898922 5.311700 4.372464 2.813407 19 C 5.845633 4.983856 4.515361 3.891364 2.431947 20 C 4.893547 3.915311 3.184487 2.685755 1.470508 21 C 5.480908 4.795795 2.598838 1.469956 1.583599 22 C 6.613142 6.179076 3.885572 2.621547 2.680585 23 C 8.507393 8.409102 6.088381 4.795005 4.887523 24 C 8.799013 8.383122 6.045436 4.836617 4.720238 25 C 10.198408 9.654526 7.327707 6.190905 5.948873 26 C 11.285729 10.871171 8.492768 7.334809 7.188448 27 C 12.577087 12.064241 9.701467 8.585642 8.356044 28 C 12.885313 12.174724 9.894691 8.853113 8.478024 29 C 11.953529 11.108870 8.921388 7.939124 7.463988 30 C 10.589492 9.805576 7.594198 6.569971 6.133701 31 C 14.281632 13.511537 11.255693 10.248151 9.833358 32 H 1.080193 3.135937 4.463113 4.874481 5.434471 33 H 3.149947 1.079563 2.877022 4.063635 4.431898 34 H 5.117935 5.456197 4.160517 2.759677 2.220106 35 H 7.433639 6.950218 6.347365 5.370233 3.804047 36 H 5.954829 4.895089 2.757274 2.179013 2.211791 37 H 9.280668 9.332889 7.031755 5.736359 5.864526 38 H 11.217919 10.982664 8.579425 7.389071 7.384381 39 H 13.429655 12.999807 10.607475 9.477849 9.305277 40 H 12.378378 11.390150 9.314871 8.419279 7.845139 41 H 9.912728 9.000460 6.897910 5.947628 5.404922 42 H 4.145196 2.666201 1.086450 2.176198 2.903673 43 H 3.903794 3.175357 1.093047 2.120813 3.559834 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770733 2.379687 1.349505 0.000000 20 C 2.440749 2.731049 2.351353 1.335196 0.000000 21 C 2.639737 3.731206 4.051677 3.634801 2.644964 22 C 3.101244 4.133174 4.636606 4.574350 3.861516 23 C 4.748678 5.587721 6.304104 6.610837 6.126780 24 C 4.820619 5.534811 5.942052 6.128628 5.730804 25 C 6.057972 6.586190 6.798649 7.010558 6.774653 26 C 7.172775 7.701358 8.023796 8.331796 8.101825 27 C 8.361949 8.778709 8.965410 9.276349 9.148156 28 C 8.594928 8.893765 8.852345 9.085104 9.063478 29 C 7.698840 7.957296 7.766975 7.897511 7.906157 30 C 6.390306 6.753637 6.664015 6.770699 6.674855 31 C 9.951907 10.174540 10.047452 10.284472 10.336639 32 H 5.584058 6.248917 6.956139 6.584495 5.737127 33 H 5.523382 6.140158 6.039607 4.948777 3.931300 34 H 1.082030 2.111658 3.398284 3.852577 3.429413 35 H 3.306665 2.186946 1.088400 2.159651 3.326932 36 H 3.479175 4.384183 4.366749 3.691857 2.712019 37 H 5.576872 6.360719 7.164731 7.577304 7.136767 38 H 7.271046 7.890261 8.394285 8.754670 8.444483 39 H 9.246316 9.672989 9.930960 10.292243 10.156024 40 H 8.159627 8.315327 7.938319 7.993825 8.096960 41 H 5.799234 6.123863 5.879669 5.861506 5.785082 42 H 4.303934 5.246192 5.267681 4.263365 2.959870 43 H 4.681602 5.881405 6.294674 5.548314 4.218425 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863529 3.588525 2.540013 1.475885 0.000000 26 C 6.093400 4.721552 3.030110 2.508631 1.400382 27 C 7.278541 5.973942 4.411368 3.779826 2.421907 28 C 7.449886 6.309356 5.210818 4.270904 2.795155 29 C 6.489514 5.520475 4.950544 3.764979 2.421746 30 C 5.130012 4.135591 3.768227 2.485830 1.399849 31 C 8.828070 7.727499 6.622269 5.706387 4.230651 32 H 6.306796 7.326949 9.050533 9.462738 10.891042 33 H 5.012074 6.463533 8.798377 8.610862 9.787096 34 H 2.964114 3.082737 4.318838 4.694254 6.024135 35 H 4.879192 5.269249 6.686449 6.235597 6.900141 36 H 1.085153 2.128071 4.478494 3.909076 4.945369 37 H 4.932031 3.482941 1.080072 2.210754 2.943495 38 H 6.288647 4.841103 2.739090 2.738037 2.162195 39 H 8.220138 6.866034 5.073352 4.653929 3.404737 40 H 6.950207 6.156210 5.889927 4.632596 3.404626 41 H 4.479526 3.740978 4.033413 2.677372 2.146821 42 H 2.758500 4.154248 6.488571 6.216922 7.366915 43 H 3.075843 4.110071 6.089250 6.142218 7.426992 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412594 2.787701 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920412 13.238162 13.615099 12.733364 11.359469 33 H 11.057751 12.182161 12.177358 11.042187 9.794322 34 H 6.994766 8.256960 8.663605 7.911341 6.584090 35 H 8.078788 8.898833 8.693178 7.617620 6.647488 36 H 6.249353 7.317700 7.317612 6.245699 4.958538 37 H 2.924273 4.254500 5.284144 5.303621 4.303896 38 H 1.084380 2.131482 3.384946 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871461 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609843 9.729641 9.773434 8.703602 7.437216 43 H 8.496290 9.720377 9.999807 9.115073 7.800386 31 32 33 34 35 31 C 0.000000 32 H 15.024433 0.000000 33 H 13.466159 4.165298 0.000000 34 H 10.051964 5.513865 6.078189 0.000000 35 H 9.798486 7.985821 7.036783 4.190486 0.000000 36 H 8.635290 6.878201 4.878374 3.973544 5.126631 37 H 6.624230 9.745088 9.776404 5.020598 7.487373 38 H 4.583604 11.783135 11.263396 6.933070 8.520453 39 H 2.674758 14.053474 13.154449 9.060933 9.851867 40 H 2.675944 13.200026 11.229093 8.495005 7.712154 41 H 4.597454 10.727471 8.922323 6.146850 5.894571 42 H 11.080946 5.194392 2.573179 4.780665 6.249048 43 H 11.362339 4.810605 3.530622 4.759370 7.313352 36 37 38 39 40 36 H 0.000000 37 H 5.551041 0.000000 38 H 6.588365 2.281574 0.000000 39 H 8.308015 4.708993 2.455020 0.000000 40 H 6.575914 6.321266 4.955649 4.301348 0.000000 41 H 4.178230 4.774446 4.294951 4.954973 2.477011 42 H 2.494201 7.495645 8.824431 10.685733 8.980879 43 H 3.216653 6.968738 8.502643 10.572999 9.570375 41 42 43 41 H 0.000000 42 H 6.641589 0.000000 43 H 7.199617 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248740 0.0642517 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8911967478 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8570796659 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000044 -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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3339 1232. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2705 2504. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001578 -0.000000268 0.000000070 2 9 -0.000000185 -0.000002268 -0.000000126 3 9 -0.000001374 0.000000994 -0.000000009 4 8 0.000001331 0.000000533 0.000000105 5 1 0.000001508 0.000000614 0.000000147 6 7 0.000000258 0.000001731 0.000000042 7 7 0.000001215 0.000001244 0.000000143 8 7 0.000000428 0.000001639 0.000000219 9 7 -0.000000042 0.000000006 -0.000000084 10 7 -0.000001491 -0.000001372 -0.000000107 11 6 0.000001041 0.000001452 0.000000122 12 6 -0.000000079 0.000001975 -0.000000003 13 6 0.000000362 0.000001723 0.000000120 14 6 0.000000472 0.000000924 0.000000116 15 6 -0.000000258 0.000000124 -0.000000105 16 6 0.000000109 -0.000000748 -0.000000042 17 6 -0.000000465 -0.000001478 -0.000000085 18 6 -0.000001467 -0.000001323 -0.000000162 19 6 -0.000001567 -0.000000431 -0.000000130 20 6 -0.000001064 0.000000208 -0.000000013 21 6 0.000000107 0.000000547 0.000000059 22 6 0.000000419 0.000000161 -0.000000006 23 6 0.000001279 -0.000000662 0.000000039 24 6 0.000000526 -0.000000443 0.000000053 25 6 0.000000062 -0.000000656 -0.000000027 26 6 0.000000573 -0.000000961 0.000000024 27 6 0.000000180 -0.000001138 -0.000000026 28 6 -0.000000728 -0.000001021 -0.000000081 29 6 -0.000001242 -0.000000733 -0.000000123 30 6 -0.000000841 -0.000000476 -0.000000027 31 6 -0.000001067 -0.000001317 -0.000000287 32 1 0.000001501 0.000001090 0.000000182 33 1 -0.000000668 0.000002348 0.000000088 34 1 0.000000790 -0.000000955 0.000000014 35 1 -0.000001843 -0.000001806 -0.000000185 36 1 -0.000000463 0.000000967 0.000000010 37 1 0.000001827 -0.000001025 0.000000084 38 1 0.000001319 -0.000001055 0.000000045 39 1 0.000000617 -0.000001396 -0.000000039 40 1 -0.000001952 -0.000000648 -0.000000170 41 1 -0.000001233 -0.000000288 -0.000000083 42 1 -0.000000311 0.000001994 0.000000090 43 1 0.000000838 0.000002194 0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002348 RMS 0.000000916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000032 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 33 44 89 DE= 4.87D-11 DEPred=-1.55D-11 R=-3.14D+00 Trust test=-3.14D+00 RLast= 8.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00171 0.00191 0.00302 0.00388 0.00806 Eigenvalues --- 0.01023 0.01262 0.01466 0.01591 0.01734 Eigenvalues --- 0.01846 0.01873 0.01946 0.02010 0.02053 Eigenvalues --- 0.02099 0.02123 0.02149 0.02157 0.02171 Eigenvalues --- 0.02202 0.02212 0.02226 0.02269 0.02402 Eigenvalues --- 0.02423 0.02523 0.02563 0.02585 0.02626 Eigenvalues --- 0.02717 0.03583 0.04184 0.05071 0.05459 Eigenvalues --- 0.05733 0.05890 0.06489 0.06768 0.07185 Eigenvalues --- 0.07522 0.08202 0.09227 0.09938 0.12126 Eigenvalues --- 0.12844 0.14152 0.15518 0.15791 0.15868 Eigenvalues --- 0.15931 0.15977 0.16002 0.16008 0.16128 Eigenvalues --- 0.16482 0.17421 0.18882 0.19318 0.20337 Eigenvalues --- 0.21987 0.22463 0.22875 0.23331 0.23682 Eigenvalues --- 0.23863 0.24194 0.24397 0.24730 0.24893 Eigenvalues --- 0.25071 0.25258 0.25953 0.26636 0.27610 Eigenvalues --- 0.29559 0.29883 0.30423 0.30942 0.32067 Eigenvalues --- 0.33201 0.33982 0.34356 0.34799 0.34945 Eigenvalues --- 0.34983 0.35256 0.35300 0.35375 0.35427 Eigenvalues --- 0.35432 0.35458 0.35558 0.35627 0.35761 Eigenvalues --- 0.36089 0.36208 0.36628 0.40204 0.42186 Eigenvalues --- 0.42514 0.43513 0.44075 0.45827 0.46389 Eigenvalues --- 0.46602 0.48006 0.48059 0.49129 0.49494 Eigenvalues --- 0.50587 0.50632 0.51556 0.52324 0.53891 Eigenvalues --- 0.54034 0.56337 0.56642 0.57867 0.59831 Eigenvalues --- 0.64074 0.67798 1.28429 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-2.31661666D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70552923D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005944 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 0.00000 -0.00000 -0.00000 3.29316 R2 3.24034 0.00000 0.00000 0.00000 0.00000 3.24035 R3 2.53644 -0.00000 0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 -0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 -0.00000 0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 -0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R15 2.19162 0.00000 0.00000 0.00000 0.00000 2.19162 R16 2.04127 -0.00000 0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 -0.00000 0.00000 0.00000 0.00000 2.86814 R19 2.05309 -0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 -0.00000 0.00000 -0.00000 -0.00000 2.96607 R22 2.77781 -0.00000 0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 -0.00000 0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 -0.00000 0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 -0.00000 0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 -0.00000 0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 -0.00000 0.00000 0.00000 0.00000 2.04474 R28 2.73954 -0.00000 0.00000 0.00000 0.00000 2.73954 R29 2.55019 0.00000 0.00000 0.00000 0.00000 2.55019 R30 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R31 2.52315 -0.00000 0.00000 -0.00000 -0.00000 2.52315 R32 2.79137 -0.00000 0.00000 0.00000 0.00000 2.79137 R33 2.05064 -0.00000 0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 0.00000 0.00000 -0.00000 -0.00000 2.58389 R35 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R36 2.78902 0.00000 0.00000 -0.00000 -0.00000 2.78902 R37 2.64634 0.00000 0.00000 -0.00000 -0.00000 2.64634 R38 2.64533 0.00000 0.00000 0.00000 0.00000 2.64533 R39 2.61822 -0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R41 2.64485 -0.00000 0.00000 0.00000 0.00000 2.64485 R42 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 -0.00000 0.00000 0.00000 0.00000 2.64369 R44 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.55370 0.00000 0.00000 0.00000 0.00000 1.55370 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79392 -0.00000 0.00000 0.00000 0.00000 1.79392 A4 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A5 1.90961 -0.00000 0.00000 -0.00000 -0.00000 1.90961 A6 2.09550 -0.00000 0.00000 -0.00000 -0.00000 2.09550 A7 2.27783 0.00000 0.00000 0.00000 0.00000 2.27783 A8 1.94999 0.00000 0.00000 -0.00000 -0.00000 1.94999 A9 2.00108 0.00000 0.00000 -0.00000 -0.00000 2.00108 A10 2.15832 -0.00000 0.00000 0.00000 0.00000 2.15832 A11 2.12379 -0.00000 0.00000 -0.00000 -0.00000 2.12379 A12 1.92690 0.00000 0.00000 -0.00000 -0.00000 1.92690 A13 2.21214 -0.00000 0.00000 0.00000 0.00000 2.21214 A14 2.14415 -0.00000 0.00000 -0.00000 -0.00000 2.14415 A15 1.92601 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A16 1.88853 0.00000 0.00000 0.00000 0.00000 1.88853 A17 1.90492 0.00000 0.00000 -0.00000 -0.00000 1.90492 A18 1.96016 -0.00000 0.00000 -0.00000 -0.00000 1.96016 A19 1.87680 0.00000 0.00000 0.00000 0.00000 1.87680 A20 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A21 1.97487 0.00000 0.00000 0.00000 0.00000 1.97487 A22 2.00859 0.00000 0.00000 0.00000 0.00000 2.00860 A23 2.00633 -0.00000 0.00000 0.00000 0.00000 2.00633 A24 2.11608 -0.00000 0.00000 -0.00000 -0.00000 2.11608 A25 2.10962 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0.00000 -2.58470 D41 2.44943 -0.00000 0.00000 0.00001 0.00001 2.44943 D42 -0.10031 -0.00000 0.00000 0.00000 0.00000 -0.10031 D43 0.07801 0.00000 0.00000 -0.00001 -0.00001 0.07800 D44 2.67106 0.00000 0.00000 -0.00000 -0.00000 2.67106 D45 -2.39295 0.00000 0.00000 -0.00001 -0.00001 -2.39295 D46 0.20011 -0.00000 0.00000 -0.00000 -0.00000 0.20010 D47 -2.89968 -0.00000 0.00000 -0.00001 -0.00001 -2.89969 D48 0.25884 -0.00000 0.00000 -0.00000 -0.00000 0.25883 D49 -0.27818 -0.00000 0.00000 -0.00000 -0.00000 -0.27818 D50 2.88034 0.00000 0.00000 0.00000 0.00000 2.88034 D51 2.27673 -0.00000 0.00000 -0.00000 -0.00000 2.27673 D52 -0.84794 -0.00000 0.00000 -0.00000 -0.00000 -0.84794 D53 0.06502 0.00000 0.00000 0.00001 0.00001 0.06502 D54 3.09160 0.00000 0.00000 0.00001 0.00001 3.09161 D55 -2.50839 -0.00000 0.00000 0.00000 0.00000 -2.50838 D56 0.51820 0.00000 0.00000 0.00000 0.00000 0.51820 D57 1.22659 -0.00000 0.00000 0.00001 0.00001 1.22660 D58 -2.03001 0.00000 0.00000 0.00001 0.00001 -2.03000 D59 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3.13567 0.00000 0.00000 -0.00000 -0.00000 3.13567 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14008 D99 3.12443 -0.00000 0.00000 -0.00000 -0.00000 3.12443 D100 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D101 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D104 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D105 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00091 0.00000 0.00000 0.00000 0.00000 0.00092 D110 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D111 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 0.00000 0.00000 0.00163 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 0.000059 0.000004 NO Predicted change in Energy=-2.181077D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695299 5.257316 7.294693 2 9 0 -1.100814 8.022681 3.891026 3 9 0 3.912794 9.708383 3.997481 4 8 0 3.114899 5.640132 4.848028 5 1 0 3.295264 5.419604 3.912547 6 7 0 5.250487 7.453934 0.932545 7 7 0 4.383832 6.031060 2.448320 8 7 0 4.972027 7.081500 3.069413 9 7 0 2.056589 7.510312 8.469262 10 7 0 -0.504611 9.396274 15.391880 11 6 0 4.574689 6.304202 1.169917 12 6 0 5.477659 7.916548 2.150273 13 6 0 4.954540 7.172629 4.519304 14 6 0 3.552133 6.930094 5.046566 15 6 0 2.440557 8.033171 4.940790 16 6 0 1.079874 7.561382 4.598060 17 6 0 0.133642 8.438827 4.214305 18 6 0 0.374077 9.858625 4.381657 19 6 0 1.662510 10.257979 4.341426 20 6 0 2.679083 9.399451 4.452142 21 6 0 3.098857 7.552771 6.298598 22 6 0 2.318454 6.883477 7.359221 23 6 0 1.041587 5.476939 8.864623 24 6 0 1.332573 6.725912 9.338970 25 6 0 0.939175 7.282747 10.647942 26 6 0 0.403076 6.470684 11.655026 27 6 0 0.027914 7.009342 12.875156 28 6 0 0.191213 8.379804 13.107597 29 6 0 0.732413 9.200519 12.112269 30 6 0 1.102064 8.651022 10.894659 31 6 0 -0.193613 8.942245 14.371013 32 1 0 4.213555 5.649993 0.389910 33 1 0 5.989128 8.831491 2.408603 34 1 0 0.850601 6.506703 4.674704 35 1 0 -0.454815 10.488596 4.698973 36 1 0 3.738303 8.328394 6.707347 37 1 0 0.478301 4.686881 9.339041 38 1 0 0.285220 5.404490 11.496220 39 1 0 -0.384987 6.373620 13.649993 40 1 0 0.859488 10.261558 12.294701 41 1 0 1.521764 9.280150 10.118968 42 1 0 5.338645 8.148598 4.802717 43 1 0 5.601553 6.395954 4.935116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201004 0.000000 3 F 5.966648 5.290480 0.000000 4 O 2.854467 4.936054 4.232107 0.000000 5 H 3.745015 5.109009 4.333841 0.977900 0.000000 6 N 7.611925 7.029587 4.033087 4.814728 4.103876 7 N 5.595911 6.010765 4.018019 2.742556 1.924271 8 N 5.649565 6.200022 2.980570 2.947869 2.506852 9 N 2.566346 5.584976 5.317314 4.210811 5.164205 10 N 9.356016 11.597925 12.224697 11.763600 12.729024 11 C 6.848338 6.524487 4.474558 4.012539 3.153008 12 C 6.916851 6.805718 3.011918 4.247656 3.755421 13 C 4.689761 6.146920 2.790624 2.416792 2.488864 14 C 3.361561 4.917208 2.991579 1.376442 1.906190 15 C 3.715056 3.693701 2.421496 2.487966 2.935735 16 C 3.599903 2.338396 3.604960 2.809806 3.156754 17 C 4.695698 1.342226 3.992589 4.137897 4.382079 18 C 5.603878 2.405558 3.562679 5.052256 5.334633 19 C 5.807710 3.582649 2.341822 4.867297 5.124421 20 C 5.119103 4.061769 1.350629 3.805146 4.063253 21 C 2.869024 4.863584 3.256423 2.400542 3.206589 22 C 1.742666 5.001756 4.671542 2.913129 3.869966 23 C 1.714717 5.983924 7.059604 4.523084 5.441084 24 C 2.543111 6.105987 6.639591 4.952188 5.916473 25 C 3.989784 7.096828 7.678199 6.408663 7.374822 26 C 4.706869 8.059162 9.024345 7.374214 8.331597 27 C 6.082050 9.111283 10.059335 8.708559 9.671153 28 C 6.767722 9.313542 9.930232 9.180100 10.146273 29 C 6.299607 8.505108 8.730551 8.433374 9.386105 30 C 4.982863 7.368742 7.522584 7.048312 8.000129 31 C 8.198841 10.559297 11.183010 10.608367 11.574142 32 H 7.360151 6.791905 5.438340 4.591508 3.647644 33 H 7.421965 7.288280 2.757650 4.939307 4.599970 34 H 3.023049 2.592366 4.481787 2.430645 2.781914 35 H 6.223106 2.674103 4.491863 6.022680 6.354230 36 H 3.735018 5.607332 3.046012 3.327529 4.058108 37 H 2.446598 6.580428 8.095893 5.294293 6.157841 38 H 4.434277 8.161801 9.376239 7.229182 8.159209 39 H 6.779644 9.923168 11.079826 9.500621 10.453337 40 H 7.123279 8.914994 8.858473 9.049718 9.981885 41 H 4.918317 6.873603 6.585819 6.600805 7.521222 42 H 5.276687 6.504896 2.261501 3.352536 3.523523 43 H 4.703501 6.975536 3.834482 2.600442 2.705157 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185734 6.622385 6.151587 0.000000 10 N 15.683310 14.239287 13.681920 7.618350 0.000000 11 C 1.354596 1.321116 2.090492 7.815111 15.415072 12 C 1.322301 2.200080 1.340816 7.197108 14.605387 13 C 3.609925 2.432666 1.452857 4.910632 12.367693 14 C 4.481515 2.872432 2.438884 3.779967 11.382651 15 C 4.929223 3.741279 3.288779 3.587607 10.943371 16 C 5.553517 4.228404 4.209026 3.992842 11.062730 17 C 6.158089 5.194243 5.153939 4.760727 11.236648 18 C 6.438811 5.870790 5.529517 5.005391 11.054903 19 C 5.688295 5.371804 4.760350 4.974334 11.293870 20 C 4.773334 4.274053 3.541530 4.482588 11.393585 21 C 5.782197 4.334906 3.762778 2.408299 9.953455 22 C 7.086917 5.395308 5.048080 1.301417 8.877357 23 C 9.194628 7.255797 7.183831 2.306760 7.768977 24 C 9.303119 7.567962 7.258058 1.376907 6.866135 25 C 10.630411 8.981435 8.587112 2.459074 5.390405 26 C 11.808292 10.040076 9.744802 3.736847 4.831879 27 C 13.042196 11.342397 10.981896 4.876310 3.509264 28 C 13.216859 11.692512 11.194057 5.074426 2.595252 29 C 12.183996 10.806028 10.209692 4.228682 3.510613 30 C 10.857538 9.432647 8.869864 2.845152 4.833406 31 C 14.575517 13.098801 12.564727 6.476458 1.159756 32 H 2.150321 2.100299 3.131170 8.566750 16.166472 33 H 2.149884 3.228152 2.129233 7.344519 14.527667 34 H 5.853203 4.203183 4.460214 4.106131 11.182312 35 H 7.479680 6.953241 6.611685 5.421477 10.748671 36 H 6.033217 4.881983 4.038735 2.569389 9.724392 37 H 10.054825 8.033805 8.076881 3.349518 7.731841 38 H 11.850962 9.952673 9.787216 4.090808 5.633324 39 H 13.952029 12.179346 11.880546 5.838951 3.490691 40 H 12.500488 11.281371 10.589225 4.861728 3.493136 41 H 10.081111 8.808340 8.150742 2.477882 5.650069 42 H 3.933009 3.307388 2.068199 4.962141 12.158565 43 H 4.154894 2.792874 2.084976 5.128230 12.475219 11 12 13 14 15 11 C 0.000000 12 C 2.091916 0.000000 13 C 3.480926 2.537594 0.000000 14 C 4.057803 3.615143 1.517752 0.000000 15 C 4.665119 4.126084 2.690407 1.569576 0.000000 16 C 5.054344 5.045623 3.894915 2.590704 1.480374 17 C 5.792048 5.752523 4.993729 3.828187 2.452385 18 C 6.371368 5.898923 5.311701 4.372464 2.813406 19 C 5.845648 4.983855 4.515360 3.891364 2.431946 20 C 4.893556 3.915308 3.184486 2.685755 1.470507 21 C 5.480910 4.795794 2.598837 1.469956 1.583599 22 C 6.613141 6.179074 3.885573 2.621547 2.680581 23 C 8.507389 8.409098 6.088378 4.795003 4.887525 24 C 8.799010 8.383121 6.045442 4.836617 4.720227 25 C 10.198405 9.654528 7.327719 6.190906 5.948854 26 C 11.285725 10.871166 8.492766 7.334805 7.188440 27 C 12.577082 12.064239 9.701472 8.585640 8.356030 28 C 12.885309 12.174731 9.894712 8.853116 8.477998 29 C 11.953527 11.108884 8.921424 7.939131 7.463951 30 C 10.589489 9.805589 7.594232 6.569979 6.133666 31 C 14.281628 13.511546 11.255717 10.248155 9.833330 32 H 1.080193 3.135938 4.463112 4.874482 5.434479 33 H 3.149948 1.079563 2.877022 4.063632 4.431888 34 H 5.117946 5.456197 4.160520 2.759677 2.220106 35 H 7.433659 6.950219 6.347365 5.370232 3.804046 36 H 5.954832 4.895090 2.757273 2.179012 2.211792 37 H 9.280663 9.332884 7.031751 5.736357 5.864531 38 H 11.217912 10.982649 8.579406 7.389061 7.384383 39 H 13.429650 12.999801 10.607471 9.477845 9.305269 40 H 12.378376 11.390171 9.314919 8.419290 7.845094 41 H 9.912726 9.000479 6.897958 5.947640 5.404875 42 H 4.145198 2.666202 1.086450 2.176198 2.903670 43 H 3.903793 3.175360 1.093046 2.120814 3.559833 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770732 2.379687 1.349505 0.000000 20 C 2.440749 2.731049 2.351353 1.335195 0.000000 21 C 2.639734 3.731202 4.051672 3.634799 2.644964 22 C 3.101233 4.133160 4.636593 4.574343 3.861514 23 C 4.748676 5.587718 6.304103 6.610839 6.126784 24 C 4.820591 5.534772 5.942016 6.128605 5.730792 25 C 6.057929 6.586128 6.798588 7.010518 6.774632 26 C 7.172758 7.701332 8.023770 8.331778 8.101816 27 C 8.361919 8.778664 8.965365 9.276319 9.148141 28 C 8.594868 8.893674 8.852253 9.085044 9.063447 29 C 7.698756 7.957169 7.766844 7.897424 7.906114 30 C 6.390224 6.753517 6.663892 6.770618 6.674815 31 C 9.951842 10.174441 10.047351 10.284404 10.336606 32 H 5.584074 6.248942 6.956164 6.584514 5.737139 33 H 5.523375 6.140151 6.039598 4.948766 3.931288 34 H 1.082030 2.111658 3.398284 3.852576 3.429413 35 H 3.306665 2.186947 1.088400 2.159651 3.326932 36 H 3.479173 4.384180 4.366745 3.691855 2.712021 37 H 5.576876 6.360724 7.164737 7.577311 7.136774 38 H 7.271057 7.890276 8.394296 8.754676 8.444485 39 H 9.246302 9.672966 9.930936 10.292226 10.156015 40 H 8.159523 8.315167 7.938151 7.993713 8.096906 41 H 5.799126 6.123704 5.879504 5.861396 5.785027 42 H 4.303933 5.246190 5.267677 4.263360 2.959866 43 H 4.681604 5.881407 6.294674 5.548312 4.218423 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889206 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540011 1.475884 0.000000 26 C 6.093395 4.721548 3.030112 2.508630 1.400381 27 C 7.278538 5.973940 4.411368 3.779826 2.421907 28 C 7.449889 6.309356 5.210815 4.270903 2.795154 29 C 6.489522 5.520478 4.950540 3.764978 2.421746 30 C 5.130020 4.135594 3.768223 2.485830 1.399849 31 C 8.828073 7.727499 6.622265 5.706385 4.230650 32 H 6.306798 7.326949 9.050529 9.462733 10.891035 33 H 5.012071 6.463530 8.798373 8.610862 9.787100 34 H 2.964110 3.082724 4.318832 4.694223 6.024090 35 H 4.879185 5.269234 6.686446 6.235553 6.900066 36 H 1.085153 2.128073 4.478494 3.909081 4.945379 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288635 4.841095 2.739095 2.738035 2.162194 39 H 8.220132 6.866030 5.073354 4.653928 3.404737 40 H 6.950219 6.156215 5.889921 4.632596 3.404626 41 H 4.479541 3.740985 4.033406 2.677372 2.146821 42 H 2.758499 4.154250 6.488570 6.216931 7.366931 43 H 3.075842 4.110073 6.089245 6.142230 7.427015 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424784 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721374 32 H 11.920407 13.238156 13.615089 12.733353 11.359458 33 H 11.057745 12.182160 12.177369 11.042208 9.794340 34 H 6.994747 8.256929 8.663544 7.911257 6.584009 35 H 8.078754 8.898776 8.693062 7.617454 6.647336 36 H 6.249348 7.317701 7.317629 6.245731 4.958571 37 H 2.924278 4.254501 5.284138 5.303611 4.303886 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406544 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871012 3.393065 2.145382 1.083350 42 H 8.609841 9.729647 9.773461 8.703646 7.437257 43 H 8.496290 9.720387 9.999844 9.115132 7.800441 31 32 33 34 35 31 C 0.000000 32 H 15.024423 0.000000 33 H 13.466172 4.165298 0.000000 34 H 10.051899 5.513879 6.078183 0.000000 35 H 9.798357 7.985848 7.036774 4.190486 0.000000 36 H 8.635308 6.878204 4.878373 3.973540 5.126625 37 H 6.624223 9.745083 9.776399 5.020598 7.487378 38 H 4.583604 11.783132 11.263378 6.933081 8.520466 39 H 2.674758 14.053470 13.154441 9.060917 9.851836 40 H 2.675944 13.200013 11.229124 8.494903 7.711941 41 H 4.597454 10.727457 8.922352 6.146746 5.894367 42 H 11.080976 5.194393 2.573180 4.780664 6.249043 43 H 11.362381 4.810602 3.530627 4.759373 7.313350 36 37 38 39 40 36 H 0.000000 37 H 5.551039 0.000000 38 H 6.588345 2.281592 0.000000 39 H 8.308008 4.708998 2.455021 0.000000 40 H 6.575958 6.321254 4.955649 4.301348 0.000000 41 H 4.178282 4.774434 4.294951 4.954973 2.477011 42 H 2.494200 7.495643 8.824409 10.685729 8.980939 43 H 3.216649 6.968730 8.502616 10.572996 9.570453 41 42 43 41 H 0.000000 42 H 6.641650 0.000000 43 H 7.199694 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248758 0.0642520 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8923970120 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8582798975 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000018 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1516. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2031 782. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2842 91. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001493 -0.000000362 0.000000094 2 9 -0.000000229 -0.000002295 -0.000000084 3 9 -0.000001280 0.000001025 -0.000000064 4 8 0.000001372 0.000000558 0.000000193 5 1 0.000001521 0.000000722 0.000000062 6 7 0.000000282 0.000002021 0.000000026 7 7 0.000001082 0.000001215 0.000000249 8 7 0.000000478 0.000001637 -0.000000210 9 7 0.000000133 -0.000000057 0.000000107 10 7 -0.000001446 -0.000001434 -0.000000204 11 6 0.000001181 0.000001393 0.000000419 12 6 -0.000000034 0.000001800 0.000000114 13 6 0.000000194 0.000001732 0.000000072 14 6 0.000000509 0.000000710 0.000000106 15 6 -0.000000271 0.000000115 0.000000016 16 6 0.000000104 -0.000000889 0.000000006 17 6 -0.000000435 -0.000001397 -0.000000160 18 6 -0.000001368 -0.000001305 -0.000000147 19 6 -0.000001795 -0.000000304 -0.000000156 20 6 -0.000001060 0.000000188 -0.000000034 21 6 0.000000094 0.000000602 0.000000083 22 6 0.000000360 0.000000102 0.000000025 23 6 0.000001377 -0.000000615 0.000000006 24 6 0.000000431 -0.000000419 -0.000000024 25 6 0.000000051 -0.000000618 -0.000000034 26 6 0.000000617 -0.000000943 -0.000000043 27 6 0.000000193 -0.000001088 -0.000000043 28 6 -0.000000712 -0.000001076 -0.000000126 29 6 -0.000001248 -0.000000735 -0.000000028 30 6 -0.000000843 -0.000000624 -0.000000131 31 6 -0.000001164 -0.000001181 -0.000000044 32 1 0.000001483 0.000001086 0.000000120 33 1 -0.000000676 0.000002305 0.000000034 34 1 0.000000798 -0.000000971 -0.000000034 35 1 -0.000001828 -0.000001811 -0.000000221 36 1 -0.000000520 0.000001110 0.000000004 37 1 0.000001841 -0.000000998 0.000000051 38 1 0.000001264 -0.000001044 0.000000017 39 1 0.000000540 -0.000001386 -0.000000026 40 1 -0.000001898 -0.000000636 -0.000000127 41 1 -0.000001167 -0.000000285 -0.000000110 42 1 -0.000000292 0.000002012 0.000000061 43 1 0.000000868 0.000002139 0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002305 RMS 0.000000915 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 0.000000054 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 23 33 44 90 DE= -2.14D-11 DEPred=-2.18D-11 R= 9.80D-01 Trust test= 9.80D-01 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00088 0.00198 0.00294 0.00418 0.00798 Eigenvalues --- 0.01023 0.01295 0.01470 0.01595 0.01748 Eigenvalues --- 0.01843 0.01889 0.01946 0.02003 0.02055 Eigenvalues --- 0.02100 0.02122 0.02149 0.02156 0.02174 Eigenvalues --- 0.02202 0.02213 0.02229 0.02267 0.02406 Eigenvalues --- 0.02425 0.02524 0.02570 0.02588 0.02631 Eigenvalues --- 0.02759 0.03593 0.04413 0.05072 0.05460 Eigenvalues --- 0.05745 0.05900 0.06506 0.06812 0.07172 Eigenvalues --- 0.07439 0.08196 0.09240 0.09937 0.12076 Eigenvalues --- 0.12839 0.14227 0.15537 0.15786 0.15862 Eigenvalues --- 0.15935 0.15976 0.16002 0.16008 0.16134 Eigenvalues --- 0.16474 0.17417 0.18793 0.19344 0.20345 Eigenvalues --- 0.21970 0.22357 0.22862 0.23250 0.23674 Eigenvalues --- 0.23863 0.24197 0.24455 0.24749 0.24892 Eigenvalues --- 0.25070 0.25225 0.25957 0.26760 0.27670 Eigenvalues --- 0.29613 0.30238 0.30532 0.31099 0.32063 Eigenvalues --- 0.33204 0.34093 0.34389 0.34843 0.34961 Eigenvalues --- 0.35023 0.35259 0.35307 0.35379 0.35429 Eigenvalues --- 0.35434 0.35457 0.35566 0.35678 0.35795 Eigenvalues --- 0.36116 0.36231 0.36654 0.40317 0.42194 Eigenvalues --- 0.42521 0.43511 0.44037 0.45827 0.46556 Eigenvalues --- 0.46652 0.48025 0.48336 0.49214 0.49505 Eigenvalues --- 0.50617 0.50851 0.51572 0.52367 0.53668 Eigenvalues --- 0.54153 0.56349 0.56438 0.57894 0.60021 Eigenvalues --- 0.64072 0.68092 1.28432 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-4.29385623D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47090 0.52910 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003179 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24035 -0.00000 -0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 0.00000 -0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 -0.00000 -0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 0.00000 0.00000 -0.00000 0.00000 2.55982 R8 2.49879 -0.00000 -0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 -0.00000 -0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 -0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 -0.00000 -0.00000 0.00000 -0.00000 2.53378 R12 2.74550 0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 0.00000 0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 -0.00000 -0.00000 0.00000 -0.00000 2.60198 R15 2.19162 -0.00000 -0.00000 0.00000 -0.00000 2.19162 R16 2.04127 0.00000 0.00000 -0.00000 0.00000 2.04127 R17 2.04008 -0.00000 -0.00000 0.00000 -0.00000 2.04008 R18 2.86814 -0.00000 -0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 0.00000 -0.00000 0.00000 -0.00000 2.05309 R20 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R21 2.96607 0.00000 0.00000 -0.00000 0.00000 2.96607 R22 2.77781 0.00000 0.00000 -0.00000 0.00000 2.77781 R23 2.79750 -0.00000 0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 0.00000 0.00000 -0.00000 0.00000 2.77886 R25 2.99257 0.00000 0.00000 0.00000 0.00000 2.99257 R26 2.54414 0.00000 0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 0.00000 -0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 0.00000 -0.00000 -0.00000 -0.00000 2.73954 R29 2.55019 -0.00000 -0.00000 0.00000 0.00000 2.55019 R30 2.05678 -0.00000 -0.00000 0.00000 0.00000 2.05678 R31 2.52315 0.00000 0.00000 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-0.00000 -0.00000 0.02199 D91 0.00888 0.00000 -0.00000 0.00000 -0.00000 0.00888 D92 -3.12012 -0.00000 -0.00000 0.00000 -0.00000 -3.12012 D93 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D94 -0.00644 -0.00000 0.00000 -0.00000 0.00000 -0.00644 D95 -0.00693 0.00000 0.00000 -0.00000 0.00000 -0.00693 D96 3.13567 -0.00000 0.00000 -0.00000 0.00000 3.13567 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D99 3.12443 -0.00000 0.00000 -0.00000 0.00000 3.12443 D100 -0.01088 0.00000 0.00000 -0.00000 0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13395 0.00000 0.00000 -0.00000 0.00000 3.13395 D104 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D105 0.00330 0.00000 -0.00000 0.00000 -0.00000 0.00330 D106 -3.14002 0.00000 -0.00000 0.00000 0.00000 -3.14002 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00092 -0.00000 -0.00000 -0.00000 -0.00000 0.00091 D110 3.14149 0.00000 -0.00000 0.00000 -0.00000 3.14149 D111 -3.13895 -0.00000 -0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 -0.00000 0.00000 -0.00000 0.00163 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 0.000032 0.000004 NO Predicted change in Energy=-2.327270D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695271 5.257329 7.294684 2 9 0 -1.100818 8.022643 3.890986 3 9 0 3.912775 9.708388 3.997476 4 8 0 3.114906 5.640135 4.848034 5 1 0 3.295275 5.419606 3.912555 6 7 0 5.250508 7.453938 0.932557 7 7 0 4.383847 6.031066 2.448331 8 7 0 4.972034 7.081510 3.069424 9 7 0 2.056583 7.510316 8.469263 10 7 0 -0.504564 9.396265 15.391905 11 6 0 4.574712 6.304205 1.169928 12 6 0 5.477670 7.916556 2.150285 13 6 0 4.954537 7.172644 4.519315 14 6 0 3.552129 6.930101 5.046569 15 6 0 2.440544 8.033169 4.940780 16 6 0 1.079868 7.561366 4.598041 17 6 0 0.133632 8.438801 4.214274 18 6 0 0.374053 9.858602 4.381620 19 6 0 1.662484 10.257967 4.341398 20 6 0 2.679062 9.399448 4.452128 21 6 0 3.098839 7.552781 6.298595 22 6 0 2.318438 6.883485 7.359218 23 6 0 1.041565 5.476950 8.864617 24 6 0 1.332563 6.725918 9.338969 25 6 0 0.939175 7.282750 10.647946 26 6 0 0.403041 6.470693 11.655017 27 6 0 0.027890 7.009347 12.875152 28 6 0 0.191237 8.379800 13.107612 29 6 0 0.732471 9.200510 12.112298 30 6 0 1.102109 8.651015 10.894682 31 6 0 -0.193576 8.942238 14.371033 32 1 0 4.213586 5.649992 0.389921 33 1 0 5.989134 8.831502 2.408616 34 1 0 0.850603 6.506685 4.674687 35 1 0 -0.454847 10.488567 4.698924 36 1 0 3.738276 8.328411 6.707344 37 1 0 0.478276 4.686893 9.339033 38 1 0 0.285146 5.404505 11.496196 39 1 0 -0.385039 6.373630 13.649978 40 1 0 0.859583 10.261541 12.294745 41 1 0 1.521836 9.280139 10.119002 42 1 0 5.338633 8.148616 4.802727 43 1 0 5.601553 6.395974 4.935134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200984 0.000000 3 F 5.966643 5.290480 0.000000 4 O 2.854470 4.936052 4.232106 0.000000 5 H 3.745016 5.109001 4.333839 0.977900 0.000000 6 N 7.611928 7.029585 4.033088 4.814731 4.103879 7 N 5.595914 6.010755 4.018016 2.742556 1.924272 8 N 5.649569 6.200018 2.980570 2.947870 2.506853 9 N 2.566346 5.585004 5.317316 4.210810 5.164205 10 N 9.356017 11.597995 12.224701 11.763600 12.729025 11 C 6.848340 6.524479 4.474555 4.012541 3.153010 12 C 6.916855 6.805718 3.011922 4.247658 3.755423 13 C 4.689767 6.146919 2.790624 2.416791 2.488865 14 C 3.361563 4.917207 2.991578 1.376442 1.906189 15 C 3.715048 3.693701 2.421496 2.487966 2.935731 16 C 3.599888 2.338396 3.604960 2.809805 3.156747 17 C 4.695680 1.342226 3.992589 4.137895 4.382072 18 C 5.603863 2.405558 3.562679 5.052255 5.334627 19 C 5.807698 3.582650 2.341822 4.867297 5.124416 20 C 5.119094 4.061769 1.350629 3.805146 4.063250 21 C 2.869024 4.863586 3.256422 2.400542 3.206589 22 C 1.742666 5.001762 4.671541 2.913130 3.869966 23 C 1.714717 5.983925 7.059601 4.523086 5.441086 24 C 2.543111 6.106010 6.639591 4.952189 5.916474 25 C 3.989784 7.096866 7.678201 6.408664 7.374823 26 C 4.706869 8.059176 9.024347 7.374215 8.331598 27 C 6.082051 9.111310 10.059338 8.708560 9.671154 28 C 6.767723 9.313601 9.930235 9.180100 10.146274 29 C 6.299608 8.505191 8.730556 8.433373 9.386106 30 C 4.982864 7.368819 7.522588 7.048312 8.000130 31 C 8.198843 10.559362 11.183014 10.608367 11.574143 32 H 7.360153 6.791893 5.438337 4.591510 3.647646 33 H 7.421970 7.288285 2.757657 4.939309 4.599972 34 H 3.023035 2.592365 4.481786 2.430643 2.781907 35 H 6.223089 2.674103 4.491863 6.022680 6.354224 36 H 3.735022 5.607334 3.046009 3.327529 4.058108 37 H 2.446597 6.580424 8.095890 5.294295 6.157842 38 H 4.434277 8.161786 9.376241 7.229185 8.159211 39 H 6.779644 9.923180 11.079829 9.500623 10.453338 40 H 7.123281 8.915099 8.858478 9.049717 9.981886 41 H 4.918319 6.873703 6.585824 6.600804 7.521223 42 H 5.276692 6.504896 2.261502 3.352535 3.523523 43 H 4.703512 6.975534 3.834483 2.600441 2.705158 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185736 6.622384 6.151585 0.000000 10 N 15.683310 14.239285 13.681913 7.618349 0.000000 11 C 1.354596 1.321116 2.090491 7.815112 15.415074 12 C 1.322301 2.200080 1.340816 7.197108 14.605382 13 C 3.609925 2.432666 1.452857 4.910626 12.367679 14 C 4.481516 2.872431 2.438885 3.779966 11.382649 15 C 4.929224 3.741275 3.288779 3.587617 10.943386 16 C 5.553516 4.228398 4.209025 3.992861 11.062765 17 C 6.158086 5.194234 5.153936 4.760752 11.236702 18 C 6.438808 5.870782 5.529514 5.005415 11.054958 19 C 5.688294 5.371797 4.760349 4.974352 11.293907 20 C 4.773334 4.274048 3.541529 4.482598 11.393604 21 C 5.782198 4.334904 3.762778 2.408299 9.953453 22 C 7.086919 5.395308 5.048080 1.301417 8.877357 23 C 9.194631 7.255799 7.183833 2.306760 7.768979 24 C 9.303121 7.567962 7.258057 1.376907 6.866135 25 C 10.630413 8.981435 8.587109 2.459074 5.390406 26 C 11.808296 10.040078 9.744804 3.736849 4.831879 27 C 13.042199 11.342397 10.981896 4.876311 3.509264 28 C 13.216860 11.692511 11.194052 5.074426 2.595252 29 C 12.183996 10.806025 10.209682 4.228679 3.510613 30 C 10.857538 9.432645 8.869855 2.845149 4.833406 31 C 14.575518 13.098800 12.564721 6.476458 1.159755 32 H 2.150321 2.100299 3.131170 8.566752 16.166478 33 H 2.149884 3.228152 2.129233 7.344518 14.527659 34 H 5.853203 4.203176 4.460212 4.106150 11.182348 35 H 7.479677 6.953233 6.611683 5.421505 10.748741 36 H 6.033217 4.881982 4.038735 2.569384 9.724382 37 H 10.054828 8.033808 8.076884 3.349518 7.731845 38 H 11.850968 9.952678 9.787223 4.090812 5.633324 39 H 13.952033 12.179348 11.880548 5.838953 3.490690 40 H 12.500486 11.281366 10.589211 4.861724 3.493136 41 H 10.081110 8.808336 8.150730 2.477876 5.650069 42 H 3.933008 3.307388 2.068199 4.962134 12.158548 43 H 4.154893 2.792876 2.084976 5.128220 12.475194 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057803 3.615144 1.517752 0.000000 15 C 4.665116 4.126087 2.690407 1.569576 0.000000 16 C 5.054339 5.045625 3.894914 2.590703 1.480374 17 C 5.792040 5.752524 4.993728 3.828186 2.452385 18 C 6.371361 5.898924 5.311700 4.372464 2.813406 19 C 5.845641 4.983857 4.515361 3.891364 2.431947 20 C 4.893552 3.915310 3.184487 2.685755 1.470507 21 C 5.480910 4.795795 2.598837 1.469956 1.583599 22 C 6.613142 6.179075 3.885573 2.621547 2.680583 23 C 8.507392 8.409100 6.088380 4.795004 4.887524 24 C 8.799012 8.383121 6.045439 4.836617 4.720233 25 C 10.198407 9.654527 7.327713 6.190906 5.948864 26 C 11.285728 10.871169 8.492767 7.334807 7.188444 27 C 12.577085 12.064240 9.701469 8.585641 8.356037 28 C 12.885311 12.174728 9.894700 8.853114 8.478012 29 C 11.953529 11.108877 8.921405 7.939127 7.463971 30 C 10.589491 9.805582 7.594214 6.569975 6.133685 31 C 14.281631 13.511541 11.255704 10.248153 9.833345 32 H 1.080193 3.135937 4.463112 4.874482 5.434475 33 H 3.149947 1.079563 2.877022 4.063634 4.431894 34 H 5.117941 5.456198 4.160518 2.759677 2.220106 35 H 7.433651 6.950221 6.347365 5.370232 3.804047 36 H 5.954831 4.895090 2.757274 2.179012 2.211792 37 H 9.280666 9.332887 7.031753 5.736358 5.864528 38 H 11.217916 10.982657 8.579416 7.389066 7.384381 39 H 13.429653 12.999804 10.607473 9.477847 9.305273 40 H 12.378378 11.390160 9.314894 8.419284 7.845118 41 H 9.912728 9.000469 6.897932 5.947634 5.404900 42 H 4.145197 2.666202 1.086450 2.176198 2.903671 43 H 3.903793 3.175359 1.093047 2.120814 3.559833 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770733 2.379687 1.349505 0.000000 20 C 2.440749 2.731049 2.351353 1.335196 0.000000 21 C 2.639735 3.731204 4.051674 3.634800 2.644964 22 C 3.101238 4.133166 4.636599 4.574346 3.861515 23 C 4.748676 5.587718 6.304102 6.610837 6.126781 24 C 4.820605 5.534791 5.942033 6.128616 5.730798 25 C 6.057951 6.586159 6.798619 7.010538 6.774643 26 C 7.172766 7.701344 8.023782 8.331787 8.101821 27 C 8.361934 8.778686 8.965387 9.276334 9.148149 28 C 8.594899 8.893721 8.852300 9.085075 9.063463 29 C 7.698800 7.957235 7.766912 7.897469 7.906137 30 C 6.390267 6.753580 6.663956 6.770661 6.674836 31 C 9.951876 10.174492 10.047403 10.284439 10.336623 32 H 5.584068 6.248932 6.956153 6.584506 5.737134 33 H 5.523380 6.140156 6.039604 4.948773 3.931295 34 H 1.082030 2.111658 3.398284 3.852576 3.429413 35 H 3.306665 2.186947 1.088400 2.159651 3.326932 36 H 3.479174 4.384181 4.366746 3.691856 2.712020 37 H 5.576873 6.360720 7.164732 7.577306 7.136770 38 H 7.271050 7.890266 8.394288 8.754672 8.444483 39 H 9.246308 9.672976 9.930947 10.292234 10.156020 40 H 8.159578 8.315251 7.938239 7.993772 8.096935 41 H 5.799184 6.123788 5.879590 5.861454 5.785056 42 H 4.303933 5.246191 5.267679 4.263363 2.959868 43 H 4.681603 5.881406 6.294674 5.548313 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540012 1.475885 0.000000 26 C 6.093398 4.721550 3.030111 2.508631 1.400382 27 C 7.278540 5.973941 4.411368 3.779826 2.421907 28 C 7.449887 6.309356 5.210816 4.270904 2.795154 29 C 6.489518 5.520477 4.950542 3.764978 2.421746 30 C 5.130016 4.135593 3.768225 2.485830 1.399849 31 C 8.828072 7.727499 6.622267 5.706386 4.230651 32 H 6.306798 7.326950 9.050532 9.462736 10.891040 33 H 5.012073 6.463532 8.798375 8.610862 9.787098 34 H 2.964112 3.082730 4.318834 4.694239 6.024113 35 H 4.879188 5.269241 6.686445 6.235574 6.900103 36 H 1.085153 2.128072 4.478494 3.909079 4.945374 37 H 4.932031 3.482942 1.080072 2.210753 2.943494 38 H 6.288641 4.841099 2.739092 2.738036 2.162194 39 H 8.220135 6.866032 5.073353 4.653929 3.404737 40 H 6.950213 6.156212 5.889925 4.632596 3.404626 41 H 4.479533 3.740981 4.033410 2.677372 2.146821 42 H 2.758500 4.154249 6.488571 6.216926 7.366923 43 H 3.075842 4.110072 6.089247 6.142223 7.427002 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787701 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920411 13.238160 13.615095 12.733360 11.359464 33 H 11.057748 12.182161 12.177363 11.042197 9.794330 34 H 6.994756 8.256945 8.663576 7.911302 6.584052 35 H 8.078769 8.898803 8.693121 7.617540 6.647415 36 H 6.249351 7.317701 7.317620 6.245714 4.958553 37 H 2.924275 4.254501 5.284141 5.303617 4.303891 38 H 1.084380 2.131482 3.384946 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609842 9.729644 9.773447 8.703622 7.437235 43 H 8.496290 9.720382 9.999824 9.115101 7.800411 31 32 33 34 35 31 C 0.000000 32 H 15.024429 0.000000 33 H 13.466165 4.165298 0.000000 34 H 10.051933 5.513873 6.078187 0.000000 35 H 9.798423 7.985836 7.036780 4.190486 0.000000 36 H 8.635299 6.878203 4.878373 3.973542 5.126627 37 H 6.624227 9.745086 9.776401 5.020597 7.487373 38 H 4.583604 11.783134 11.263387 6.933074 8.520456 39 H 2.674758 14.053473 13.154445 9.060924 9.851850 40 H 2.675944 13.200021 11.229107 8.494957 7.712053 41 H 4.597454 10.727465 8.922337 6.146802 5.894474 42 H 11.080960 5.194392 2.573179 4.780664 6.249045 43 H 11.362358 4.810603 3.530624 4.759371 7.313351 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588356 2.281582 0.000000 39 H 8.308012 4.708995 2.455021 0.000000 40 H 6.575935 6.321260 4.955649 4.301348 0.000000 41 H 4.178254 4.774441 4.294951 4.954973 2.477011 42 H 2.494200 7.495644 8.824421 10.685731 8.980907 43 H 3.216650 6.968734 8.502631 10.572998 9.570411 41 42 43 41 H 0.000000 42 H 6.641617 0.000000 43 H 7.199652 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248748 0.0642519 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8917749615 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8576578641 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000010 -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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 3124. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1805 1312. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2556. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2329 1632. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001540 -0.000000296 0.000000089 2 9 -0.000000194 -0.000002283 -0.000000133 3 9 -0.000001322 0.000001023 -0.000000014 4 8 0.000001355 0.000000518 0.000000116 5 1 0.000001523 0.000000630 0.000000132 6 7 0.000000267 0.000001778 0.000000119 7 7 0.000001169 0.000001268 0.000000132 8 7 0.000000471 0.000001679 0.000000109 9 7 -0.000000033 -0.000000014 -0.000000031 10 7 -0.000001472 -0.000001398 -0.000000167 11 6 0.000001044 0.000001352 0.000000125 12 6 -0.000000064 0.000001986 0.000000079 13 6 0.000000340 0.000001722 0.000000116 14 6 0.000000493 0.000000846 0.000000093 15 6 -0.000000196 0.000000134 -0.000000047 16 6 0.000000063 -0.000000799 -0.000000047 17 6 -0.000000458 -0.000001440 -0.000000072 18 6 -0.000001367 -0.000001286 -0.000000161 19 6 -0.000001658 -0.000000463 -0.000000109 20 6 -0.000001147 0.000000263 -0.000000081 21 6 0.000000041 0.000000594 0.000000034 22 6 0.000000463 0.000000123 0.000000059 23 6 0.000001332 -0.000000652 0.000000051 24 6 0.000000507 -0.000000439 0.000000004 25 6 0.000000086 -0.000000639 -0.000000028 26 6 0.000000576 -0.000000960 -0.000000009 27 6 0.000000194 -0.000001163 -0.000000037 28 6 -0.000000722 -0.000001058 -0.000000103 29 6 -0.000001229 -0.000000717 -0.000000140 30 6 -0.000000825 -0.000000530 -0.000000076 31 6 -0.000001131 -0.000001232 -0.000000105 32 1 0.000001479 0.000001081 0.000000148 33 1 -0.000000666 0.000002325 0.000000075 34 1 0.000000781 -0.000000975 0.000000003 35 1 -0.000001845 -0.000001810 -0.000000203 36 1 -0.000000493 0.000001017 0.000000014 37 1 0.000001828 -0.000001013 0.000000068 38 1 0.000001309 -0.000001052 0.000000037 39 1 0.000000599 -0.000001396 -0.000000027 40 1 -0.000001956 -0.000000625 -0.000000160 41 1 -0.000001233 -0.000000289 -0.000000095 42 1 -0.000000294 0.000002010 0.000000079 43 1 0.000000844 0.000002181 0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002325 RMS 0.000000916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000021 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 33 44 91 DE= -4.41D-11 DEPred=-2.33D-11 R= 1.90D+00 Trust test= 1.90D+00 RLast= 8.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00182 0.00205 0.00303 0.00370 0.00760 Eigenvalues --- 0.01026 0.01306 0.01477 0.01591 0.01729 Eigenvalues --- 0.01845 0.01885 0.01953 0.02004 0.02055 Eigenvalues --- 0.02099 0.02119 0.02150 0.02157 0.02173 Eigenvalues --- 0.02202 0.02212 0.02227 0.02267 0.02409 Eigenvalues --- 0.02427 0.02523 0.02561 0.02586 0.02624 Eigenvalues --- 0.02750 0.03576 0.04254 0.05081 0.05451 Eigenvalues --- 0.05746 0.05880 0.06491 0.06851 0.07168 Eigenvalues --- 0.07375 0.08194 0.09219 0.09967 0.12116 Eigenvalues --- 0.12806 0.14061 0.15511 0.15788 0.15837 Eigenvalues --- 0.15929 0.15977 0.16002 0.16008 0.16127 Eigenvalues --- 0.16456 0.17433 0.18686 0.19390 0.20356 Eigenvalues --- 0.21956 0.22276 0.22879 0.23300 0.23691 Eigenvalues --- 0.23866 0.24186 0.24370 0.24734 0.24885 Eigenvalues --- 0.25074 0.25227 0.25955 0.26610 0.27647 Eigenvalues --- 0.29595 0.29949 0.30487 0.30905 0.32090 Eigenvalues --- 0.33202 0.34081 0.34351 0.34859 0.34948 Eigenvalues --- 0.34998 0.35251 0.35304 0.35380 0.35427 Eigenvalues --- 0.35434 0.35459 0.35566 0.35688 0.35785 Eigenvalues --- 0.36111 0.36242 0.36748 0.40169 0.42185 Eigenvalues --- 0.42515 0.43510 0.44106 0.45829 0.46383 Eigenvalues --- 0.46596 0.47920 0.48034 0.49119 0.49463 Eigenvalues --- 0.50543 0.50639 0.51569 0.52338 0.53661 Eigenvalues --- 0.54101 0.56320 0.56371 0.57866 0.60020 Eigenvalues --- 0.64065 0.68154 1.28395 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.28956068D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81909182D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004071 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 0.00000 -0.00000 -0.00000 3.29316 R2 3.24034 -0.00000 0.00000 0.00000 0.00000 3.24035 R3 2.53644 0.00000 0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 -0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 -0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 -0.00000 0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 -0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 -0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 -0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 0.00000 0.00000 0.00000 0.00000 2.04127 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 -0.00000 0.00000 0.00000 0.00000 2.86814 R19 2.05309 0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 0.00000 0.00000 -0.00000 -0.00000 2.96607 R22 2.77781 0.00000 0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 0.00000 0.00000 0.00000 0.00000 2.79750 R24 2.77886 -0.00000 0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 -0.00000 0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 -0.00000 0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R28 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R29 2.55019 -0.00000 0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R31 2.52315 -0.00000 0.00000 -0.00000 -0.00000 2.52315 R32 2.79137 -0.00000 0.00000 0.00000 0.00000 2.79137 R33 2.05064 -0.00000 0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R35 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R36 2.78902 0.00000 0.00000 -0.00000 -0.00000 2.78902 R37 2.64634 0.00000 0.00000 -0.00000 -0.00000 2.64634 R38 2.64533 -0.00000 0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R41 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R42 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R44 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R47 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.55370 -0.00000 0.00000 -0.00000 -0.00000 1.55370 A2 1.86579 -0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79392 0.00000 0.00000 0.00000 0.00000 1.79392 A4 1.79324 -0.00000 0.00000 0.00000 0.00000 1.79324 A5 1.90961 -0.00000 0.00000 -0.00000 -0.00000 1.90961 A6 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A7 2.27783 0.00000 0.00000 0.00000 0.00000 2.27783 A8 1.94999 -0.00000 0.00000 -0.00000 -0.00000 1.94999 A9 2.00108 -0.00000 0.00000 -0.00000 -0.00000 2.00108 A10 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A11 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A12 1.92690 -0.00000 0.00000 -0.00000 -0.00000 1.92690 A13 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A14 2.14415 -0.00000 0.00000 -0.00000 -0.00000 2.14415 A15 1.92601 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A16 1.88853 0.00000 0.00000 0.00000 0.00000 1.88853 A17 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A18 1.96016 0.00000 0.00000 -0.00000 -0.00000 1.96016 A19 1.87680 -0.00000 0.00000 0.00000 0.00000 1.87680 A20 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A21 1.97487 -0.00000 0.00000 0.00000 0.00000 1.97487 A22 2.00860 0.00000 0.00000 0.00000 0.00000 2.00860 A23 2.00633 0.00000 0.00000 0.00000 0.00000 2.00633 A24 2.11608 -0.00000 0.00000 -0.00000 -0.00000 2.11608 A25 2.10962 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.19267 A45 2.02851 0.00000 0.00000 0.00000 0.00000 2.02851 A46 2.13351 0.00000 0.00000 -0.00000 -0.00000 2.13351 A47 1.92954 -0.00000 0.00000 0.00000 0.00000 1.92954 A48 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A49 1.99225 0.00000 0.00000 0.00000 0.00000 1.99225 A50 2.19586 -0.00000 0.00000 -0.00000 -0.00000 2.19586 A51 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A52 1.93209 -0.00000 0.00000 -0.00000 -0.00000 1.93209 A53 2.10284 -0.00000 0.00000 0.00000 0.00000 2.10284 A54 2.24820 0.00000 0.00000 -0.00000 -0.00000 2.24820 A55 1.99670 0.00000 0.00000 0.00000 0.00000 1.99670 A56 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A57 2.20879 -0.00000 0.00000 -0.00000 -0.00000 2.20879 A58 2.11891 -0.00000 0.00000 -0.00000 -0.00000 2.11891 A59 2.08757 0.00000 0.00000 0.00000 0.00000 2.08757 A60 2.07671 0.00000 0.00000 0.00000 0.00000 2.07671 A61 2.10775 0.00000 0.00000 -0.00000 -0.00000 2.10775 A62 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A63 2.07350 -0.00000 0.00000 0.00000 0.00000 2.07351 A64 2.08904 -0.00000 0.00000 -0.00000 -0.00000 2.08904 A65 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A66 2.09439 0.00000 0.00000 -0.00000 -0.00000 2.09439 A67 2.09603 -0.00000 0.00000 0.00000 0.00000 2.09603 A68 2.09272 0.00000 0.00000 -0.00000 -0.00000 2.09272 A69 2.09443 0.00000 0.00000 -0.00000 -0.00000 2.09443 A70 2.08932 0.00000 0.00000 -0.00000 -0.00000 2.08932 A71 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A72 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A73 2.10749 -0.00000 0.00000 -0.00000 -0.00000 2.10749 A74 2.07889 -0.00000 0.00000 0.00000 0.00000 2.07889 A75 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 A76 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 A77 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D2 3.13444 -0.00000 0.00000 -0.00000 -0.00000 3.13443 D3 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D4 3.12197 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.22249 D60 -2.56454 0.00000 0.00000 0.00000 0.00000 -2.56454 D61 2.28300 0.00000 0.00000 -0.00000 -0.00000 2.28300 D62 -0.05905 0.00000 0.00000 -0.00000 -0.00000 -0.05905 D63 3.13257 -0.00000 0.00000 0.00000 0.00000 3.13257 D64 -0.20337 0.00000 0.00000 0.00000 0.00000 -0.20337 D65 -0.02615 -0.00000 0.00000 -0.00000 -0.00000 -0.02615 D66 2.92110 0.00000 0.00000 -0.00000 -0.00000 2.92110 D67 -2.83580 0.00000 0.00000 0.00000 0.00000 -2.83580 D68 0.48865 0.00000 0.00000 0.00000 0.00000 0.48865 D69 0.49639 0.00000 0.00000 -0.00000 -0.00000 0.49639 D70 -2.46235 -0.00000 0.00000 -0.00000 -0.00000 -2.46235 D71 -0.26150 0.00000 0.00000 0.00000 0.00000 -0.26150 D72 2.68490 0.00000 0.00000 0.00000 0.00000 2.68490 D73 2.76702 0.00000 0.00000 -0.00000 -0.00000 2.76702 D74 -0.25585 -0.00000 0.00000 -0.00000 -0.00000 -0.25585 D75 -0.07128 0.00000 0.00000 0.00003 0.00003 -0.07125 D76 3.05462 0.00000 0.00000 0.00003 0.00003 3.05465 D77 1.26039 0.00000 0.00000 0.00003 0.00003 1.26042 D78 -1.89690 0.00000 0.00000 0.00003 0.00003 -1.89687 D79 -2.68653 0.00000 0.00000 0.00003 0.00003 -2.68650 D80 0.43937 0.00000 0.00000 0.00003 0.00003 0.43939 D81 0.00837 -0.00000 0.00000 -0.00000 -0.00000 0.00837 D82 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D83 -3.12118 0.00000 0.00000 0.00000 0.00000 -3.12118 D84 0.01010 0.00000 0.00000 0.00000 0.00000 0.01010 D85 -2.95285 0.00000 0.00000 0.00003 0.00003 -2.95282 D86 0.18926 0.00000 0.00000 0.00003 0.00003 0.18930 D87 0.19948 0.00000 0.00000 0.00004 0.00004 0.19951 D88 -2.94159 0.00000 0.00000 0.00004 0.00004 -2.94156 D89 -3.13220 -0.00000 0.00000 0.00000 0.00000 -3.13219 D90 0.02199 0.00000 0.00000 0.00000 0.00000 0.02199 D91 0.00888 -0.00000 0.00000 0.00000 0.00000 0.00888 D92 -3.12012 0.00000 0.00000 0.00000 0.00000 -3.12012 D93 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D94 -0.00644 0.00000 0.00000 -0.00000 -0.00000 -0.00644 D95 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D96 3.13567 0.00000 0.00000 -0.00000 -0.00000 3.13567 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D99 3.12443 -0.00000 0.00000 -0.00000 -0.00000 3.12443 D100 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D101 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D104 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D105 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00091 0.00000 0.00000 0.00000 0.00000 0.00092 D110 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D111 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 0.00000 0.00000 0.00163 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 0.000041 0.000004 NO Predicted change in Energy=-9.988898D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695309 5.257311 7.294696 2 9 0 -1.100814 8.022689 3.891040 3 9 0 3.912798 9.708380 3.997480 4 8 0 3.114898 5.640131 4.848026 5 1 0 3.295259 5.419605 3.912544 6 7 0 5.250482 7.453936 0.932542 7 7 0 4.383822 6.031064 2.448315 8 7 0 4.972025 7.081498 3.069410 9 7 0 2.056593 7.510310 8.469262 10 7 0 -0.504629 9.396280 15.391871 11 6 0 4.574677 6.304208 1.169912 12 6 0 5.477661 7.916545 2.150270 13 6 0 4.954541 7.172624 4.519301 14 6 0 3.552135 6.930091 5.046565 15 6 0 2.440561 8.033170 4.940792 16 6 0 1.079876 7.561384 4.598066 17 6 0 0.133645 8.438832 4.214315 18 6 0 0.374083 9.858629 4.381668 19 6 0 1.662517 10.257980 4.341434 20 6 0 2.679088 9.399450 4.452145 21 6 0 3.098862 7.552768 6.298599 22 6 0 2.318460 6.883474 7.359222 23 6 0 1.041596 5.476935 8.864626 24 6 0 1.332578 6.725910 9.338970 25 6 0 0.939177 7.282747 10.647941 26 6 0 0.403085 6.470683 11.655029 27 6 0 0.027918 7.009342 12.875156 28 6 0 0.191206 8.379806 13.107592 29 6 0 0.732398 9.200523 12.112261 30 6 0 1.102054 8.651023 10.894653 31 6 0 -0.193626 8.942249 14.371006 32 1 0 4.213537 5.650004 0.389905 33 1 0 5.989136 8.831484 2.408602 34 1 0 0.850601 6.506705 4.674708 35 1 0 -0.454807 10.488601 4.698987 36 1 0 3.738310 8.328389 6.707347 37 1 0 0.478311 4.686877 9.339045 38 1 0 0.285238 5.404487 11.496226 39 1 0 -0.384977 6.373619 13.649996 40 1 0 0.859464 10.261563 12.294689 41 1 0 1.521749 9.280153 10.118960 42 1 0 5.338649 8.148591 4.802715 43 1 0 5.601554 6.395946 4.935110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201009 0.000000 3 F 5.966649 5.290480 0.000000 4 O 2.854467 4.936055 4.232106 0.000000 5 H 3.745014 5.109008 4.333838 0.977900 0.000000 6 N 7.611926 7.029591 4.033083 4.814730 4.103878 7 N 5.595910 6.010761 4.018013 2.742555 1.924271 8 N 5.649564 6.200023 2.980568 2.947870 2.506852 9 N 2.566346 5.584968 5.317315 4.210811 5.164205 10 N 9.356016 11.597901 12.224697 11.763601 12.729023 11 C 6.848338 6.524485 4.474551 4.012540 3.153009 12 C 6.916851 6.805723 3.011918 4.247658 3.755422 13 C 4.689758 6.146921 2.790624 2.416791 2.488864 14 C 3.361561 4.917208 2.991579 1.376442 1.906189 15 C 3.715059 3.693701 2.421496 2.487966 2.935732 16 C 3.599907 2.338396 3.604960 2.809807 3.156751 17 C 4.695702 1.342226 3.992589 4.137897 4.382077 18 C 5.603882 2.405558 3.562679 5.052256 5.334630 19 C 5.807713 3.582649 2.341821 4.867297 5.124418 20 C 5.119105 4.061769 1.350629 3.805146 4.063250 21 C 2.869023 4.863583 3.256424 2.400542 3.206589 22 C 1.742666 5.001753 4.671543 2.913129 3.869966 23 C 1.714717 5.983923 7.059605 4.523084 5.441084 24 C 2.543111 6.105979 6.639592 4.952188 5.916473 25 C 3.989784 7.096815 7.678199 6.408663 7.374821 26 C 4.706869 8.059154 9.024346 7.374214 8.331596 27 C 6.082050 9.111271 10.059335 8.708559 9.671152 28 C 6.767722 9.313522 9.930232 9.180100 10.146272 29 C 6.299606 8.505083 8.730551 8.433374 9.386103 30 C 4.982863 7.368719 7.522584 7.048312 8.000128 31 C 8.198841 10.559274 11.183010 10.608367 11.574141 32 H 7.360152 6.791900 5.438333 4.591509 3.647644 33 H 7.421966 7.288289 2.757654 4.939309 4.599971 34 H 3.023054 2.592366 4.481786 2.430645 2.781912 35 H 6.223111 2.674103 4.491863 6.022680 6.354227 36 H 3.735017 5.607331 3.046014 3.327529 4.058108 37 H 2.446598 6.580429 8.095894 5.294293 6.157840 38 H 4.434277 8.161800 9.376240 7.229182 8.159208 39 H 6.779644 9.923159 11.079827 9.500621 10.453337 40 H 7.123279 8.914963 8.858473 9.049719 9.981884 41 H 4.918317 6.873575 6.585819 6.600805 7.521220 42 H 5.276684 6.504897 2.261503 3.352536 3.523523 43 H 4.703497 6.975536 3.834483 2.600442 2.705158 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185734 6.622383 6.151587 0.000000 10 N 15.683309 14.239286 13.681923 7.618350 0.000000 11 C 1.354596 1.321116 2.090492 7.815109 15.415070 12 C 1.322301 2.200080 1.340816 7.197109 14.605389 13 C 3.609925 2.432666 1.452857 4.910634 12.367698 14 C 4.481516 2.872431 2.438884 3.779967 11.382652 15 C 4.929223 3.741274 3.288778 3.587605 10.943366 16 C 5.553518 4.228400 4.209027 3.992837 11.062718 17 C 6.158091 5.194238 5.153939 4.760720 11.236630 18 C 6.438811 5.870785 5.529517 5.005383 11.054884 19 C 5.688295 5.371798 4.760350 4.974329 11.293858 20 C 4.773332 4.274047 3.541528 4.482586 11.393580 21 C 5.782197 4.334904 3.762778 2.408299 9.953456 22 C 7.086917 5.395306 5.048080 1.301417 8.877357 23 C 9.194629 7.255796 7.183831 2.306760 7.768977 24 C 9.303119 7.567961 7.258058 1.376907 6.866135 25 C 10.630410 8.981434 8.587112 2.459074 5.390406 26 C 11.808292 10.040075 9.744802 3.736847 4.831879 27 C 13.042196 11.342396 10.981897 4.876310 3.509264 28 C 13.216859 11.692511 11.194059 5.074426 2.595252 29 C 12.183996 10.806026 10.209694 4.228682 3.510613 30 C 10.857537 9.432646 8.869866 2.845153 4.833406 31 C 14.575517 13.098801 12.564729 6.476459 1.159755 32 H 2.150321 2.100299 3.131170 8.566747 16.166468 33 H 2.149884 3.228152 2.129233 7.344521 14.527672 34 H 5.853205 4.203179 4.460214 4.106126 11.182301 35 H 7.479681 6.953236 6.611685 5.421468 10.748647 36 H 6.033217 4.881982 4.038735 2.569391 9.724396 37 H 10.054826 8.033804 8.076881 3.349518 7.731840 38 H 11.850962 9.952672 9.787215 4.090807 5.633325 39 H 13.952029 12.179345 11.880546 5.838950 3.490690 40 H 12.500487 11.281370 10.589228 4.861729 3.493136 41 H 10.081110 8.808339 8.150745 2.477883 5.650070 42 H 3.933009 3.307388 2.068199 4.962142 12.158571 43 H 4.154894 2.792877 2.084976 5.128234 12.475228 11 12 13 14 15 11 C 0.000000 12 C 2.091916 0.000000 13 C 3.480927 2.537593 0.000000 14 C 4.057803 3.615144 1.517752 0.000000 15 C 4.665115 4.126086 2.690407 1.569576 0.000000 16 C 5.054341 5.045627 3.894916 2.590704 1.480374 17 C 5.792045 5.752527 4.993730 3.828187 2.452385 18 C 6.371364 5.898927 5.311701 4.372463 2.813406 19 C 5.845643 4.983857 4.515361 3.891364 2.431946 20 C 4.893551 3.915309 3.184486 2.685755 1.470507 21 C 5.480909 4.795795 2.598837 1.469956 1.583599 22 C 6.613140 6.179075 3.885573 2.621547 2.680581 23 C 8.507389 8.409098 6.088378 4.795003 4.887526 24 C 8.799009 8.383122 6.045443 4.836617 4.720225 25 C 10.198403 9.654529 7.327721 6.190906 5.948852 26 C 11.285724 10.871167 8.492766 7.334805 7.188439 27 C 12.577081 12.064240 9.701473 8.585640 8.356028 28 C 12.885307 12.174733 9.894715 8.853117 8.477994 29 C 11.953524 11.108887 8.921429 7.939132 7.463946 30 C 10.589487 9.805591 7.594236 6.569979 6.133661 31 C 14.281626 13.511548 11.255722 10.248155 9.833326 32 H 1.080193 3.135938 4.463113 4.874481 5.434474 33 H 3.149948 1.079563 2.877022 4.063634 4.431893 34 H 5.117944 5.456200 4.160520 2.759678 2.220106 35 H 7.433655 6.950223 6.347365 5.370232 3.804046 36 H 5.954831 4.895090 2.757274 2.179013 2.211792 37 H 9.280663 9.332884 7.031749 5.736356 5.864532 38 H 11.217912 10.982649 8.579404 7.389060 7.384383 39 H 13.429650 12.999801 10.607472 9.477844 9.305268 40 H 12.378373 11.390175 9.314926 8.419292 7.845088 41 H 9.912723 9.000482 6.897965 5.947642 5.404868 42 H 4.145197 2.666202 1.086451 2.176198 2.903670 43 H 3.903794 3.175359 1.093047 2.120814 3.559833 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770733 2.379687 1.349505 0.000000 20 C 2.440750 2.731049 2.351353 1.335195 0.000000 21 C 2.639734 3.731201 4.051671 3.634798 2.644964 22 C 3.101232 4.133158 4.636591 4.574342 3.861514 23 C 4.748676 5.587718 6.304103 6.610839 6.126784 24 C 4.820587 5.534766 5.942010 6.128601 5.730791 25 C 6.057922 6.586118 6.798578 7.010511 6.774629 26 C 7.172754 7.701326 8.023764 8.331774 8.101814 27 C 8.361913 8.778655 8.965356 9.276313 9.148138 28 C 8.594858 8.893659 8.852237 9.085033 9.063443 29 C 7.698743 7.957149 7.766824 7.897410 7.906108 30 C 6.390212 6.753499 6.663874 6.770606 6.674809 31 C 9.951832 10.174423 10.047333 10.284393 10.336600 32 H 5.584069 6.248936 6.956157 6.584507 5.737132 33 H 5.523381 6.140159 6.039606 4.948773 3.931294 34 H 1.082030 2.111659 3.398284 3.852576 3.429413 35 H 3.306665 2.186947 1.088400 2.159651 3.326932 36 H 3.479172 4.384178 4.366743 3.691854 2.712021 37 H 5.576877 6.360724 7.164738 7.577312 7.136775 38 H 7.271057 7.890276 8.394296 8.754676 8.444485 39 H 9.246298 9.672959 9.930929 10.292222 10.156013 40 H 8.159507 8.315143 7.938126 7.993696 8.096898 41 H 5.799111 6.123682 5.879480 5.861380 5.785020 42 H 4.303933 5.246191 5.267678 4.263361 2.959867 43 H 4.681604 5.881408 6.294674 5.548312 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367337 0.000000 25 C 4.863530 3.588525 2.540011 1.475884 0.000000 26 C 6.093395 4.721547 3.030112 2.508630 1.400381 27 C 7.278538 5.973939 4.411368 3.779826 2.421907 28 C 7.449889 6.309356 5.210814 4.270903 2.795154 29 C 6.489523 5.520478 4.950539 3.764978 2.421746 30 C 5.130021 4.135595 3.768222 2.485830 1.399849 31 C 8.828074 7.727499 6.622265 5.706386 4.230650 32 H 6.306797 7.326947 9.050528 9.462731 10.891033 33 H 5.012073 6.463532 8.798374 8.610864 9.787102 34 H 2.964110 3.082723 4.318832 4.694219 6.024084 35 H 4.879184 5.269232 6.686446 6.235546 6.900054 36 H 1.085153 2.128073 4.478494 3.909082 4.945381 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288634 4.841094 2.739096 2.738034 2.162194 39 H 8.220132 6.866029 5.073354 4.653928 3.404737 40 H 6.950221 6.156215 5.889921 4.632596 3.404626 41 H 4.479542 3.740985 4.033406 2.677372 2.146821 42 H 2.758499 4.154250 6.488569 6.216931 7.366933 43 H 3.075842 4.110074 6.089244 6.142232 7.427019 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920406 13.238154 13.615085 12.733348 11.359453 33 H 11.057746 12.182162 12.177372 11.042213 9.794345 34 H 6.994744 8.256924 8.663535 7.911245 6.583998 35 H 8.078748 8.898765 8.693043 7.617429 6.647314 36 H 6.249348 7.317702 7.317631 6.245735 4.958575 37 H 2.924278 4.254501 5.284137 5.303610 4.303885 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406544 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871012 3.393065 2.145382 1.083350 42 H 8.609841 9.729648 9.773465 8.703652 7.437263 43 H 8.496291 9.720391 9.999851 9.115142 7.800450 31 32 33 34 35 31 C 0.000000 32 H 15.024419 0.000000 33 H 13.466176 4.165298 0.000000 34 H 10.051889 5.513876 6.078189 0.000000 35 H 9.798335 7.985841 7.036782 4.190486 0.000000 36 H 8.635311 6.878203 4.878374 3.973540 5.126623 37 H 6.624222 9.745083 9.776400 5.020598 7.487379 38 H 4.583604 11.783132 11.263377 6.933082 8.520466 39 H 2.674758 14.053469 13.154442 9.060913 9.851828 40 H 2.675944 13.200007 11.229130 8.494889 7.711909 41 H 4.597454 10.727452 8.922357 6.146733 5.894338 42 H 11.080981 5.194392 2.573180 4.780664 6.249043 43 H 11.362389 4.810604 3.530624 4.759373 7.313350 36 37 38 39 40 36 H 0.000000 37 H 5.551039 0.000000 38 H 6.588343 2.281594 0.000000 39 H 8.308008 4.708998 2.455021 0.000000 40 H 6.575964 6.321252 4.955649 4.301348 0.000000 41 H 4.178289 4.774433 4.294951 4.954973 2.477011 42 H 2.494200 7.495641 8.824407 10.685729 8.980948 43 H 3.216650 6.968728 8.502614 10.572998 9.570465 41 42 43 41 H 0.000000 42 H 6.641658 0.000000 43 H 7.199705 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248761 0.0642521 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8926786792 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8585615547 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000006 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3016. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1805 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3016. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2299 1930. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001503 -0.000000340 0.000000085 2 9 -0.000000242 -0.000002297 -0.000000098 3 9 -0.000001201 0.000001027 -0.000000084 4 8 0.000001376 0.000000534 0.000000125 5 1 0.000001510 0.000000679 0.000000118 6 7 0.000000339 0.000001954 0.000000029 7 7 0.000001102 0.000001169 0.000000231 8 7 0.000000491 0.000001679 -0.000000100 9 7 0.000000111 -0.000000032 0.000000067 10 7 -0.000001459 -0.000001411 -0.000000169 11 6 0.000001123 0.000001430 0.000000344 12 6 -0.000000089 0.000001869 0.000000040 13 6 0.000000240 0.000001739 0.000000100 14 6 0.000000508 0.000000796 0.000000110 15 6 -0.000000327 0.000000049 0.000000072 16 6 0.000000124 -0.000000844 -0.000000014 17 6 -0.000000379 -0.000001424 -0.000000153 18 6 -0.000001457 -0.000001282 -0.000000141 19 6 -0.000001821 -0.000000266 -0.000000191 20 6 -0.000001069 0.000000113 0.000000029 21 6 0.000000085 0.000000579 0.000000006 22 6 0.000000375 0.000000138 0.000000035 23 6 0.000001331 -0.000000663 0.000000017 24 6 0.000000469 -0.000000413 -0.000000016 25 6 0.000000044 -0.000000641 -0.000000021 26 6 0.000000602 -0.000000976 -0.000000031 27 6 0.000000175 -0.000001110 -0.000000022 28 6 -0.000000715 -0.000001046 -0.000000131 29 6 -0.000001237 -0.000000708 -0.000000035 30 6 -0.000000840 -0.000000576 -0.000000107 31 6 -0.000001125 -0.000001236 -0.000000121 32 1 0.000001501 0.000001084 0.000000155 33 1 -0.000000684 0.000002296 0.000000054 34 1 0.000000805 -0.000000928 -0.000000015 35 1 -0.000001803 -0.000001840 -0.000000211 36 1 -0.000000496 0.000001077 -0.000000000 37 1 0.000001836 -0.000000994 0.000000057 38 1 0.000001267 -0.000001026 0.000000022 39 1 0.000000552 -0.000001386 -0.000000038 40 1 -0.000001899 -0.000000653 -0.000000138 41 1 -0.000001180 -0.000000287 -0.000000097 42 1 -0.000000294 0.000002008 0.000000063 43 1 0.000000849 0.000002162 0.000000175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002297 RMS 0.000000915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000049 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 33 44 92 DE= 6.28D-11 DEPred=-9.99D-12 R=-6.28D+00 Trust test=-6.28D+00 RLast= 9.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00126 0.00203 0.00306 0.00403 0.00771 Eigenvalues --- 0.01055 0.01288 0.01479 0.01589 0.01747 Eigenvalues --- 0.01846 0.01885 0.01950 0.01993 0.02053 Eigenvalues --- 0.02099 0.02122 0.02150 0.02157 0.02173 Eigenvalues --- 0.02202 0.02212 0.02227 0.02268 0.02407 Eigenvalues --- 0.02424 0.02523 0.02558 0.02586 0.02610 Eigenvalues --- 0.02772 0.03588 0.04460 0.05078 0.05419 Eigenvalues --- 0.05739 0.05893 0.06510 0.06844 0.07156 Eigenvalues --- 0.07414 0.08200 0.09223 0.09949 0.12056 Eigenvalues --- 0.12802 0.13856 0.15547 0.15786 0.15868 Eigenvalues --- 0.15935 0.15976 0.16002 0.16008 0.16136 Eigenvalues --- 0.16450 0.17428 0.18703 0.19341 0.20359 Eigenvalues --- 0.21970 0.22334 0.22870 0.23248 0.23696 Eigenvalues --- 0.23865 0.24195 0.24467 0.24745 0.24888 Eigenvalues --- 0.25073 0.25288 0.25945 0.26521 0.27513 Eigenvalues --- 0.29604 0.30226 0.30645 0.31097 0.32061 Eigenvalues --- 0.33190 0.34341 0.34446 0.34870 0.34964 Eigenvalues --- 0.35035 0.35272 0.35308 0.35380 0.35429 Eigenvalues --- 0.35438 0.35456 0.35558 0.35683 0.35814 Eigenvalues --- 0.36107 0.36337 0.36730 0.40282 0.42178 Eigenvalues --- 0.42515 0.43495 0.43960 0.45824 0.46569 Eigenvalues --- 0.46611 0.48028 0.48185 0.49122 0.49478 Eigenvalues --- 0.50571 0.50885 0.51650 0.52360 0.53741 Eigenvalues --- 0.54124 0.56361 0.56659 0.57918 0.60136 Eigenvalues --- 0.64058 0.68578 1.28391 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-4.38020627D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35664 0.64336 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002668 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24035 -0.00000 -0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 -0.00000 -0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 -0.00000 -0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 0.00000 0.00000 0.00000 0.00000 2.55982 R8 2.49879 -0.00000 -0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 -0.00000 -0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 -0.00000 0.00000 -0.00000 2.49655 R11 2.53378 -0.00000 -0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 0.00000 -0.00000 0.00000 0.00000 2.74550 R13 2.45932 0.00000 0.00000 -0.00000 0.00000 2.45932 R14 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 -0.00000 0.00000 -0.00000 0.00000 2.19162 R16 2.04127 -0.00000 -0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 0.00000 -0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 0.00000 -0.00000 0.00000 -0.00000 2.05309 R20 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R21 2.96607 -0.00000 0.00000 0.00000 0.00000 2.96607 R22 2.77781 -0.00000 0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 -0.00000 -0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 0.00000 0.00000 -0.00000 0.00000 2.77886 R25 2.99257 0.00000 0.00000 0.00000 0.00000 2.99257 R26 2.54414 -0.00000 0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 -0.00000 -0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 -0.00000 -0.00000 -0.00000 -0.00000 2.73954 R29 2.55019 0.00000 0.00000 0.00000 0.00000 2.55019 R30 2.05678 -0.00000 -0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 0.00000 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D90 0.02199 -0.00000 -0.00000 -0.00000 -0.00000 0.02199 D91 0.00888 0.00000 -0.00000 0.00000 -0.00000 0.00888 D92 -3.12012 -0.00000 -0.00000 0.00000 -0.00000 -3.12012 D93 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D94 -0.00644 -0.00000 0.00000 0.00000 0.00000 -0.00644 D95 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D96 3.13567 -0.00000 0.00000 -0.00000 0.00000 3.13567 D97 -0.00477 -0.00000 -0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14008 -0.00000 -0.00000 0.00000 -0.00000 -3.14008 D99 3.12443 -0.00000 0.00000 -0.00000 0.00000 3.12443 D100 -0.01088 0.00000 0.00000 -0.00000 0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13395 0.00000 0.00000 -0.00000 0.00000 3.13395 D104 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D105 0.00330 0.00000 -0.00000 -0.00000 -0.00000 0.00330 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14146 0.00000 -0.00000 -0.00000 -0.00000 3.14146 D108 -0.00186 0.00000 0.00000 -0.00000 0.00000 -0.00186 D109 0.00092 -0.00000 -0.00000 -0.00000 -0.00000 0.00091 D110 3.14149 0.00000 -0.00000 0.00000 0.00000 3.14149 D111 -3.13895 -0.00000 -0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 -0.00000 0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.886264D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695283 5.257323 7.294688 2 9 0 -1.100816 8.022659 3.891003 3 9 0 3.912783 9.708385 3.997477 4 8 0 3.114903 5.640134 4.848031 5 1 0 3.295269 5.419606 3.912551 6 7 0 5.250501 7.453937 0.932553 7 7 0 4.383838 6.031065 2.448326 8 7 0 4.972032 7.081505 3.069420 9 7 0 2.056585 7.510314 8.469262 10 7 0 -0.504584 9.396269 15.391895 11 6 0 4.574701 6.304206 1.169923 12 6 0 5.477668 7.916552 2.150281 13 6 0 4.954538 7.172637 4.519311 14 6 0 3.552130 6.930098 5.046568 15 6 0 2.440550 8.033169 4.940784 16 6 0 1.079870 7.561373 4.598049 17 6 0 0.133637 8.438812 4.214287 18 6 0 0.374063 9.858612 4.381635 19 6 0 1.662495 10.257972 4.341409 20 6 0 2.679071 9.399449 4.452133 21 6 0 3.098846 7.552777 6.298596 22 6 0 2.318445 6.883481 7.359219 23 6 0 1.041574 5.476945 8.864619 24 6 0 1.332567 6.725916 9.338970 25 6 0 0.939175 7.282749 10.647944 26 6 0 0.403058 6.470689 11.655022 27 6 0 0.027902 7.009345 12.875154 28 6 0 0.191227 8.379802 13.107606 29 6 0 0.732445 9.200514 12.112285 30 6 0 1.102088 8.651018 10.894672 31 6 0 -0.193591 8.942241 14.371025 32 1 0 4.213570 5.649996 0.389916 33 1 0 5.989136 8.831495 2.408612 34 1 0 0.850602 6.506692 4.674694 35 1 0 -0.454833 10.488580 4.698944 36 1 0 3.738287 8.328404 6.707345 37 1 0 0.478287 4.686888 9.339037 38 1 0 0.285180 5.404498 11.496207 39 1 0 -0.385014 6.373625 13.649985 40 1 0 0.859540 10.261549 12.294726 41 1 0 1.521803 9.280145 10.118987 42 1 0 5.338638 8.148607 4.802723 43 1 0 5.601552 6.395964 4.935127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200993 0.000000 3 F 5.966645 5.290480 0.000000 4 O 2.854469 4.936053 4.232106 0.000000 5 H 3.745015 5.109003 4.333838 0.977900 0.000000 6 N 7.611928 7.029588 4.033087 4.814731 4.103879 7 N 5.595913 6.010757 4.018015 2.742556 1.924272 8 N 5.649568 6.200020 2.980570 2.947870 2.506853 9 N 2.566346 5.584993 5.317316 4.210810 5.164205 10 N 9.356017 11.597966 12.224700 11.763600 12.729024 11 C 6.848340 6.524482 4.474554 4.012541 3.153010 12 C 6.916854 6.805721 3.011921 4.247658 3.755423 13 C 4.689764 6.146920 2.790624 2.416791 2.488865 14 C 3.361562 4.917208 2.991578 1.376442 1.906189 15 C 3.715052 3.693701 2.421496 2.487966 2.935731 16 C 3.599895 2.338396 3.604960 2.809806 3.156748 17 C 4.695688 1.342226 3.992589 4.137896 4.382073 18 C 5.603870 2.405558 3.562679 5.052255 5.334627 19 C 5.807703 3.582650 2.341822 4.867297 5.124417 20 C 5.119098 4.061769 1.350629 3.805146 4.063250 21 C 2.869024 4.863585 3.256422 2.400542 3.206589 22 C 1.742666 5.001759 4.671542 2.913130 3.869966 23 C 1.714717 5.983925 7.059603 4.523085 5.441085 24 C 2.543111 6.106000 6.639591 4.952188 5.916474 25 C 3.989784 7.096850 7.678200 6.408663 7.374822 26 C 4.706869 8.059171 9.024347 7.374215 8.331597 27 C 6.082051 9.111300 10.059337 8.708560 9.671153 28 C 6.767723 9.313576 9.930234 9.180100 10.146274 29 C 6.299608 8.505155 8.730555 8.433374 9.386105 30 C 4.982864 7.368785 7.522587 7.048312 8.000130 31 C 8.198842 10.559334 11.183013 10.608367 11.574143 32 H 7.360153 6.791896 5.438336 4.591510 3.647646 33 H 7.421969 7.288287 2.757657 4.939309 4.599972 34 H 3.023041 2.592366 4.481786 2.430644 2.781908 35 H 6.223097 2.674103 4.491863 6.022680 6.354224 36 H 3.735020 5.607333 3.046010 3.327529 4.058108 37 H 2.446597 6.580426 8.095891 5.294294 6.157842 38 H 4.434277 8.161794 9.376240 7.229183 8.159210 39 H 6.779644 9.923176 11.079828 9.500622 10.453337 40 H 7.123280 8.915053 8.858477 9.049718 9.981885 41 H 4.918318 6.873659 6.585822 6.600805 7.521222 42 H 5.276690 6.504896 2.261502 3.352535 3.523523 43 H 4.703507 6.975534 3.834483 2.600441 2.705158 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185736 6.622384 6.151585 0.000000 10 N 15.683310 14.239286 13.681916 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815111 15.415073 12 C 1.322301 2.200080 1.340816 7.197108 14.605384 13 C 3.609925 2.432666 1.452857 4.910628 12.367685 14 C 4.481516 2.872431 2.438885 3.779966 11.382650 15 C 4.929224 3.741275 3.288779 3.587613 10.943380 16 C 5.553518 4.228399 4.209026 3.992853 11.062751 17 C 6.158089 5.194235 5.153937 4.760741 11.236680 18 C 6.438810 5.870783 5.529515 5.005405 11.054935 19 C 5.688295 5.371798 4.760349 4.974345 11.293892 20 C 4.773334 4.274048 3.541529 4.482594 11.393597 21 C 5.782198 4.334904 3.762778 2.408299 9.953454 22 C 7.086918 5.395307 5.048080 1.301417 8.877357 23 C 9.194631 7.255798 7.183832 2.306760 7.768979 24 C 9.303121 7.567962 7.258058 1.376907 6.866135 25 C 10.630412 8.981434 8.587110 2.459074 5.390406 26 C 11.808294 10.040077 9.744803 3.736848 4.831879 27 C 13.042198 11.342397 10.981896 4.876311 3.509264 28 C 13.216860 11.692511 11.194054 5.074426 2.595252 29 C 12.183996 10.806026 10.209687 4.228680 3.510613 30 C 10.857538 9.432645 8.869859 2.845150 4.833406 31 C 14.575518 13.098800 12.564723 6.476458 1.159755 32 H 2.150321 2.100299 3.131170 8.566751 16.166475 33 H 2.149884 3.228152 2.129233 7.344519 14.527663 34 H 5.853205 4.203177 4.460213 4.106142 11.182333 35 H 7.479679 6.953234 6.611684 5.421493 10.748712 36 H 6.033217 4.881982 4.038735 2.569386 9.724387 37 H 10.054828 8.033807 8.076883 3.349518 7.731843 38 H 11.850966 9.952675 9.787220 4.090810 5.633324 39 H 13.952032 12.179347 11.880547 5.838952 3.490690 40 H 12.500488 11.281368 10.589218 4.861726 3.493136 41 H 10.081111 8.808338 8.150736 2.477879 5.650070 42 H 3.933008 3.307388 2.068199 4.962137 12.158555 43 H 4.154894 2.792877 2.084976 5.128224 12.475205 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057803 3.615144 1.517752 0.000000 15 C 4.665116 4.126087 2.690407 1.569576 0.000000 16 C 5.054341 5.045626 3.894915 2.590704 1.480374 17 C 5.792042 5.752526 4.993729 3.828186 2.452385 18 C 6.371362 5.898926 5.311701 4.372464 2.813406 19 C 5.845642 4.983858 4.515361 3.891364 2.431947 20 C 4.893552 3.915311 3.184487 2.685755 1.470507 21 C 5.480910 4.795795 2.598837 1.469956 1.583599 22 C 6.613142 6.179075 3.885573 2.621547 2.680582 23 C 8.507391 8.409099 6.088379 4.795004 4.887525 24 C 8.799011 8.383122 6.045440 4.836617 4.720230 25 C 10.198406 9.654528 7.327715 6.190906 5.948860 26 C 11.285727 10.871168 8.492766 7.334806 7.188443 27 C 12.577084 12.064240 9.701470 8.585641 8.356035 28 C 12.885310 12.174729 9.894705 8.853115 8.478006 29 C 11.953528 11.108881 8.921413 7.939129 7.463963 30 C 10.589490 9.805586 7.594222 6.569976 6.133677 31 C 14.281630 13.511544 11.255710 10.248154 9.833339 32 H 1.080193 3.135937 4.463112 4.874482 5.434475 33 H 3.149947 1.079563 2.877022 4.063634 4.431894 34 H 5.117943 5.456199 4.160519 2.759677 2.220106 35 H 7.433653 6.950222 6.347365 5.370232 3.804046 36 H 5.954831 4.895090 2.757273 2.179012 2.211792 37 H 9.280666 9.332886 7.031751 5.736357 5.864529 38 H 11.217915 10.982654 8.579411 7.389064 7.384382 39 H 13.429652 12.999803 10.607471 9.477846 9.305272 40 H 12.378377 11.390166 9.314905 8.419287 7.845108 41 H 9.912727 9.000474 6.897944 5.947637 5.404889 42 H 4.145197 2.666202 1.086451 2.176198 2.903671 43 H 3.903793 3.175358 1.093047 2.120814 3.559833 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770733 2.379687 1.349505 0.000000 20 C 2.440749 2.731049 2.351353 1.335196 0.000000 21 C 2.639735 3.731203 4.051673 3.634799 2.644964 22 C 3.101236 4.133164 4.636596 4.574345 3.861514 23 C 4.748676 5.587719 6.304103 6.610839 6.126782 24 C 4.820599 5.534783 5.942026 6.128612 5.730796 25 C 6.057942 6.586146 6.798606 7.010530 6.774639 26 C 7.172763 7.701340 8.023778 8.331784 8.101819 27 C 8.361928 8.778678 8.965379 9.276329 9.148146 28 C 8.594887 8.893701 8.852281 9.085062 9.063457 29 C 7.698781 7.957207 7.766883 7.897450 7.906127 30 C 6.390249 6.753553 6.663929 6.770643 6.674828 31 C 9.951862 10.174470 10.047381 10.284425 10.336616 32 H 5.584069 6.248934 6.956155 6.584506 5.737133 33 H 5.523381 6.140158 6.039605 4.948774 3.931295 34 H 1.082030 2.111658 3.398284 3.852577 3.429413 35 H 3.306665 2.186947 1.088400 2.159651 3.326932 36 H 3.479173 4.384180 4.366745 3.691855 2.712021 37 H 5.576875 6.360722 7.164734 7.577309 7.136772 38 H 7.271054 7.890272 8.394293 8.754675 8.444485 39 H 9.246307 9.672973 9.930944 10.292232 10.156018 40 H 8.159554 8.315215 7.938202 7.993747 8.096923 41 H 5.799159 6.123751 5.879552 5.861429 5.785044 42 H 4.303933 5.246191 5.267679 4.263362 2.959868 43 H 4.681603 5.881407 6.294674 5.548313 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540012 1.475885 0.000000 26 C 6.093397 4.721549 3.030111 2.508630 1.400382 27 C 7.278539 5.973940 4.411368 3.779826 2.421907 28 C 7.449888 6.309356 5.210816 4.270903 2.795154 29 C 6.489520 5.520477 4.950541 3.764978 2.421746 30 C 5.130018 4.135593 3.768224 2.485830 1.399849 31 C 8.828072 7.727499 6.622266 5.706386 4.230651 32 H 6.306797 7.326949 9.050531 9.462735 10.891038 33 H 5.012073 6.463532 8.798375 8.610862 9.787099 34 H 2.964111 3.082728 4.318834 4.694232 6.024104 35 H 4.879187 5.269238 6.686446 6.235566 6.900088 36 H 1.085153 2.128073 4.478494 3.909080 4.945376 37 H 4.932031 3.482942 1.080072 2.210753 2.943493 38 H 6.288638 4.841097 2.739094 2.738035 2.162194 39 H 8.220134 6.866031 5.073354 4.653929 3.404737 40 H 6.950216 6.156213 5.889923 4.632596 3.404626 41 H 4.479537 3.740983 4.033408 2.677372 2.146821 42 H 2.758499 4.154249 6.488570 6.216928 7.366926 43 H 3.075842 4.110072 6.089245 6.142226 7.427007 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920410 13.238158 13.615092 12.733356 11.359461 33 H 11.057747 12.182161 12.177366 11.042203 9.794336 34 H 6.994753 8.256939 8.663563 7.911283 6.584034 35 H 8.078765 8.898793 8.693097 7.617504 6.647381 36 H 6.249349 7.317701 7.317624 6.245722 4.958561 37 H 2.924276 4.254501 5.284139 5.303614 4.303889 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609841 9.729644 9.773452 8.703633 7.437245 43 H 8.496289 9.720383 9.999832 9.115114 7.800424 31 32 33 34 35 31 C 0.000000 32 H 15.024426 0.000000 33 H 13.466169 4.165298 0.000000 34 H 10.051919 5.513875 6.078188 0.000000 35 H 9.798396 7.985838 7.036782 4.190486 0.000000 36 H 8.635303 6.878203 4.878373 3.973541 5.126626 37 H 6.624225 9.745086 9.776401 5.020598 7.487376 38 H 4.583604 11.783133 11.263383 6.933078 8.520463 39 H 2.674758 14.053472 13.154444 9.060922 9.851846 40 H 2.675944 13.200017 11.229116 8.494934 7.712005 41 H 4.597454 10.727461 8.922345 6.146778 5.894427 42 H 11.080967 5.194392 2.573179 4.780664 6.249045 43 H 11.362367 4.810604 3.530624 4.759372 7.313350 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588351 2.281587 0.000000 39 H 8.308010 4.708997 2.455021 0.000000 40 H 6.575945 6.321257 4.955649 4.301348 0.000000 41 H 4.178267 4.774438 4.294951 4.954973 2.477011 42 H 2.494200 7.495643 8.824415 10.685729 8.980921 43 H 3.216650 6.968732 8.502623 10.572996 9.570429 41 42 43 41 H 0.000000 42 H 6.641632 0.000000 43 H 7.199671 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248752 0.0642519 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8920210564 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8579039511 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3339 1232. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1755. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1185 222. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001559 -0.000000305 0.000000121 2 9 -0.000000121 -0.000002251 -0.000000086 3 9 -0.000001424 0.000000971 -0.000000006 4 8 0.000001335 0.000000509 0.000000099 5 1 0.000001516 0.000000634 0.000000139 6 7 0.000000254 0.000001799 0.000000062 7 7 0.000001190 0.000001333 0.000000151 8 7 0.000000466 0.000001625 0.000000103 9 7 -0.000000050 0.000000050 0.000000012 10 7 -0.000001539 -0.000001336 -0.000000058 11 6 0.000001005 0.000001354 0.000000163 12 6 -0.000000055 0.000001943 0.000000136 13 6 0.000000368 0.000001745 0.000000076 14 6 0.000000517 0.000000823 0.000000054 15 6 -0.000000094 0.000000217 -0.000000040 16 6 0.000000074 -0.000000835 -0.000000049 17 6 -0.000000660 -0.000001468 -0.000000134 18 6 -0.000001346 -0.000001253 -0.000000155 19 6 -0.000001520 -0.000000558 -0.000000073 20 6 -0.000001137 0.000000375 -0.000000158 21 6 0.000000040 0.000000596 0.000000064 22 6 0.000000463 0.000000074 -0.000000007 23 6 0.000001363 -0.000000636 0.000000055 24 6 0.000000459 -0.000000518 0.000000020 25 6 0.000000113 -0.000000629 -0.000000048 26 6 0.000000619 -0.000000982 0.000000059 27 6 0.000000253 -0.000000947 0.000000042 28 6 -0.000000792 -0.000000989 0.000000060 29 6 -0.000001379 -0.000000817 0.000000007 30 6 -0.000000871 -0.000000490 -0.000000059 31 6 -0.000000970 -0.000001447 -0.000000574 32 1 0.000001468 0.000001085 0.000000137 33 1 -0.000000651 0.000002339 0.000000073 34 1 0.000000773 -0.000001022 0.000000003 35 1 -0.000001874 -0.000001803 -0.000000176 36 1 -0.000000481 0.000001031 0.000000022 37 1 0.000001842 -0.000001001 0.000000064 38 1 0.000001357 -0.000001071 0.000000044 39 1 0.000000650 -0.000001400 -0.000000057 40 1 -0.000001998 -0.000000648 -0.000000209 41 1 -0.000001261 -0.000000277 -0.000000125 42 1 -0.000000300 0.000001998 0.000000079 43 1 0.000000842 0.000002180 0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002339 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 0.000000400 RMS 0.000000096 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 32 33 44 93 DE= -2.96D-11 DEPred=-1.89D-11 R= 1.57D+00 Trust test= 1.57D+00 RLast= 6.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00138 0.00221 0.00294 0.00390 0.00827 Eigenvalues --- 0.01032 0.01276 0.01480 0.01585 0.01715 Eigenvalues --- 0.01847 0.01871 0.01946 0.02016 0.02053 Eigenvalues --- 0.02099 0.02114 0.02148 0.02156 0.02169 Eigenvalues --- 0.02202 0.02212 0.02226 0.02266 0.02407 Eigenvalues --- 0.02425 0.02518 0.02560 0.02580 0.02604 Eigenvalues --- 0.02709 0.03518 0.03999 0.05071 0.05481 Eigenvalues --- 0.05705 0.05814 0.06475 0.06812 0.07151 Eigenvalues --- 0.07378 0.08203 0.09230 0.09994 0.12083 Eigenvalues --- 0.12775 0.14057 0.15475 0.15790 0.15862 Eigenvalues --- 0.15929 0.15978 0.16002 0.16009 0.16131 Eigenvalues --- 0.16472 0.17438 0.18879 0.19348 0.20334 Eigenvalues --- 0.21975 0.22302 0.22863 0.23249 0.23707 Eigenvalues --- 0.23870 0.24155 0.24362 0.24733 0.24873 Eigenvalues --- 0.25075 0.25240 0.25955 0.26556 0.27698 Eigenvalues --- 0.29523 0.29692 0.30506 0.30808 0.32016 Eigenvalues --- 0.33200 0.34036 0.34346 0.34814 0.34947 Eigenvalues --- 0.34983 0.35252 0.35303 0.35376 0.35427 Eigenvalues --- 0.35433 0.35470 0.35561 0.35654 0.35784 Eigenvalues --- 0.36118 0.36239 0.36616 0.40242 0.42214 Eigenvalues --- 0.42525 0.43455 0.43805 0.45821 0.46239 Eigenvalues --- 0.46606 0.47762 0.48027 0.49008 0.49387 Eigenvalues --- 0.50493 0.50649 0.51549 0.52305 0.53844 Eigenvalues --- 0.53900 0.56371 0.56565 0.57858 0.59926 Eigenvalues --- 0.64068 0.68254 1.28487 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-2.63860495D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26537 0.73463 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29316 -0.00000 -0.00000 0.00000 0.00000 3.29316 R2 3.24034 -0.00000 0.00000 -0.00000 0.00000 3.24034 R3 2.53644 -0.00000 -0.00000 0.00000 -0.00000 2.53644 R4 2.55232 -0.00000 -0.00000 0.00000 -0.00000 2.55232 R5 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 0.00000 -0.00000 0.00000 0.00000 2.55982 R8 2.49879 0.00000 0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 -0.00000 -0.00000 0.00000 0.00000 2.74550 R13 2.45932 0.00000 -0.00000 0.00000 0.00000 2.45932 R14 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R15 2.19162 0.00000 -0.00000 0.00000 0.00000 2.19162 R16 2.04127 0.00000 0.00000 -0.00000 0.00000 2.04127 R17 2.04008 0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86814 -0.00000 0.00000 -0.00000 0.00000 2.86814 R19 2.05309 -0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 0.00000 -0.00000 0.00000 0.00000 2.06556 R21 2.96607 0.00000 -0.00000 -0.00000 -0.00000 2.96607 R22 2.77781 0.00000 0.00000 0.00000 0.00000 2.77781 R23 2.79750 0.00000 0.00000 0.00000 0.00000 2.79750 R24 2.77886 -0.00000 -0.00000 0.00000 0.00000 2.77886 R25 2.99257 -0.00000 -0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 0.00000 0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 0.00000 0.00000 -0.00000 0.00000 2.04474 R28 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R29 2.55019 -0.00000 -0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 0.00000 0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 -0.00000 -0.00000 0.00000 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0.00000 0.00888 D92 -3.12012 0.00000 0.00000 -0.00000 0.00000 -3.12012 D93 3.13415 -0.00000 -0.00000 0.00000 -0.00000 3.13415 D94 -0.00644 -0.00000 -0.00000 -0.00000 -0.00000 -0.00644 D95 -0.00693 -0.00000 -0.00000 0.00000 -0.00000 -0.00693 D96 3.13567 0.00000 -0.00000 -0.00000 -0.00000 3.13567 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14008 0.00000 0.00000 -0.00000 0.00000 -3.14008 D99 3.12443 0.00000 -0.00000 0.00000 -0.00000 3.12443 D100 -0.01088 -0.00000 -0.00000 -0.00000 -0.00000 -0.01088 D101 -0.00138 -0.00000 -0.00000 0.00000 -0.00000 -0.00138 D102 -3.13954 -0.00000 -0.00000 0.00000 -0.00000 -3.13954 D103 3.13395 -0.00000 -0.00000 0.00000 -0.00000 3.13395 D104 -0.00421 -0.00000 -0.00000 0.00000 -0.00000 -0.00421 D105 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14002 -0.00000 -0.00000 0.00000 0.00000 -3.14002 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00186 -0.00000 -0.00000 0.00000 0.00000 -0.00186 D109 0.00091 0.00000 0.00000 -0.00000 0.00000 0.00091 D110 3.14149 -0.00000 -0.00000 0.00000 0.00000 3.14149 D111 -3.13895 0.00000 0.00000 -0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 -0.00000 0.00000 0.00163 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 0.000019 0.000004 NO Predicted change in Energy=-4.048861D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695302 5.257314 7.294694 2 9 0 -1.100817 8.022680 3.891035 3 9 0 3.912791 9.708380 3.997475 4 8 0 3.114900 5.640131 4.848027 5 1 0 3.295260 5.419606 3.912545 6 7 0 5.250492 7.453936 0.932545 7 7 0 4.383825 6.031066 2.448317 8 7 0 4.972027 7.081500 3.069412 9 7 0 2.056592 7.510311 8.469262 10 7 0 -0.504617 9.396277 15.391877 11 6 0 4.574685 6.304209 1.169914 12 6 0 5.477666 7.916546 2.150273 13 6 0 4.954540 7.172628 4.519303 14 6 0 3.552133 6.930093 5.046565 15 6 0 2.440557 8.033169 4.940790 16 6 0 1.079874 7.561380 4.598062 17 6 0 0.133641 8.438826 4.214310 18 6 0 0.374076 9.858623 4.381662 19 6 0 1.662509 10.257977 4.341427 20 6 0 2.679082 9.399449 4.452141 21 6 0 3.098858 7.552771 6.298598 22 6 0 2.318456 6.883476 7.359221 23 6 0 1.041590 5.476938 8.864624 24 6 0 1.332576 6.725912 9.338970 25 6 0 0.939176 7.282748 10.647941 26 6 0 0.403077 6.470685 11.655026 27 6 0 0.027912 7.009343 12.875155 28 6 0 0.191211 8.379805 13.107595 29 6 0 0.732412 9.200520 12.112267 30 6 0 1.102065 8.651022 10.894658 31 6 0 -0.193617 8.942247 14.371010 32 1 0 4.213547 5.650003 0.389906 33 1 0 5.989141 8.831485 2.408606 34 1 0 0.850600 6.506701 4.674706 35 1 0 -0.454815 10.488594 4.698980 36 1 0 3.738303 8.328394 6.707346 37 1 0 0.478304 4.686880 9.339042 38 1 0 0.285220 5.404491 11.496220 39 1 0 -0.384990 6.373622 13.649992 40 1 0 0.859487 10.261559 12.294699 41 1 0 1.521766 9.280150 10.118968 42 1 0 5.338645 8.148596 4.802717 43 1 0 5.601553 6.395952 4.935115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201002 0.000000 3 F 5.966649 5.290480 0.000000 4 O 2.854467 4.936055 4.232105 0.000000 5 H 3.745015 5.109006 4.333836 0.977900 0.000000 6 N 7.611929 7.029598 4.033082 4.814732 4.103880 7 N 5.595911 6.010762 4.018009 2.742556 1.924272 8 N 5.649566 6.200026 2.980567 2.947870 2.506853 9 N 2.566346 5.584972 5.317317 4.210811 5.164205 10 N 9.356016 11.597913 12.224701 11.763601 12.729023 11 C 6.848340 6.524489 4.474548 4.012541 3.153010 12 C 6.916853 6.805729 3.011919 4.247659 3.755424 13 C 4.689760 6.146922 2.790624 2.416791 2.488865 14 C 3.361561 4.917209 2.991579 1.376442 1.906189 15 C 3.715056 3.693701 2.421496 2.487966 2.935731 16 C 3.599902 2.338396 3.604960 2.809807 3.156749 17 C 4.695696 1.342226 3.992588 4.137897 4.382075 18 C 5.603877 2.405558 3.562679 5.052256 5.334628 19 C 5.807709 3.582649 2.341822 4.867297 5.124417 20 C 5.119103 4.061769 1.350629 3.805146 4.063249 21 C 2.869024 4.863583 3.256425 2.400542 3.206589 22 C 1.742666 5.001753 4.671544 2.913130 3.869966 23 C 1.714717 5.983919 7.059606 4.523084 5.441084 24 C 2.543111 6.105981 6.639593 4.952188 5.916473 25 C 3.989784 7.096820 7.678202 6.408663 7.374821 26 C 4.706869 8.059153 9.024348 7.374215 8.331597 27 C 6.082051 9.111273 10.059338 8.708560 9.671153 28 C 6.767722 9.313531 9.930235 9.180100 10.146273 29 C 6.299607 8.505098 8.730555 8.433374 9.386104 30 C 4.982863 7.368734 7.522588 7.048313 8.000128 31 C 8.198841 10.559285 11.183013 10.608368 11.574142 32 H 7.360153 6.791904 5.438329 4.591510 3.647646 33 H 7.421968 7.288296 2.757658 4.939310 4.599973 34 H 3.023049 2.592366 4.481786 2.430645 2.781910 35 H 6.223104 2.674103 4.491863 6.022680 6.354225 36 H 3.735018 5.607330 3.046015 3.327530 4.058108 37 H 2.446597 6.580423 8.095894 5.294293 6.157840 38 H 4.434277 8.161792 9.376242 7.229183 8.159209 39 H 6.779644 9.923157 11.079829 9.500622 10.453337 40 H 7.123279 8.914984 8.858477 9.049719 9.981884 41 H 4.918317 6.873596 6.585823 6.600805 7.521221 42 H 5.276686 6.504897 2.261504 3.352536 3.523523 43 H 4.703500 6.975536 3.834483 2.600441 2.705160 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185736 6.622383 6.151587 0.000000 10 N 15.683311 14.239286 13.681921 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815111 15.415071 12 C 1.322301 2.200080 1.340816 7.197110 14.605389 13 C 3.609925 2.432666 1.452858 4.910632 12.367695 14 C 4.481517 2.872430 2.438885 3.779967 11.382652 15 C 4.929226 3.741274 3.288779 3.587608 10.943370 16 C 5.553523 4.228400 4.209028 3.992841 11.062726 17 C 6.158096 5.194238 5.153941 4.760724 11.236640 18 C 6.438817 5.870784 5.529518 5.005388 11.054894 19 C 5.688299 5.371797 4.760351 4.974333 11.293866 20 C 4.773335 4.274046 3.541529 4.482589 11.393585 21 C 5.782198 4.334904 3.762778 2.408299 9.953455 22 C 7.086919 5.395307 5.048081 1.301417 8.877357 23 C 9.194631 7.255797 7.183832 2.306760 7.768977 24 C 9.303121 7.567961 7.258058 1.376907 6.866135 25 C 10.630413 8.981434 8.587112 2.459074 5.390405 26 C 11.808294 10.040076 9.744803 3.736847 4.831879 27 C 13.042198 11.342396 10.981898 4.876310 3.509264 28 C 13.216861 11.692511 11.194058 5.074426 2.595252 29 C 12.183997 10.806026 10.209692 4.228682 3.510613 30 C 10.857539 9.432645 8.869864 2.845152 4.833406 31 C 14.575518 13.098800 12.564728 6.476459 1.159756 32 H 2.150321 2.100299 3.131170 8.566749 16.166470 33 H 2.149884 3.228152 2.129233 7.344522 14.527671 34 H 5.853209 4.203179 4.460215 4.106131 11.182309 35 H 7.479686 6.953235 6.611687 5.421473 10.748659 36 H 6.033218 4.881981 4.038735 2.569389 9.724394 37 H 10.054828 8.033805 8.076882 3.349518 7.731841 38 H 11.850965 9.952674 9.787217 4.090808 5.633324 39 H 13.952032 12.179346 11.880547 5.838951 3.490690 40 H 12.500489 11.281369 10.589225 4.861728 3.493136 41 H 10.081112 8.808338 8.150742 2.477882 5.650069 42 H 3.933008 3.307388 2.068199 4.962140 12.158567 43 H 4.154893 2.792878 2.084976 5.128230 12.475221 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057803 3.615145 1.517752 0.000000 15 C 4.665116 4.126089 2.690407 1.569575 0.000000 16 C 5.054343 5.045631 3.894916 2.590704 1.480374 17 C 5.792047 5.752533 4.993730 3.828187 2.452385 18 C 6.371366 5.898932 5.311701 4.372463 2.813406 19 C 5.845643 4.983862 4.515361 3.891364 2.431946 20 C 4.893551 3.915313 3.184486 2.685755 1.470507 21 C 5.480909 4.795796 2.598837 1.469956 1.583599 22 C 6.613142 6.179076 3.885573 2.621547 2.680581 23 C 8.507390 8.409100 6.088378 4.795003 4.887525 24 C 8.799010 8.383123 6.045442 4.836617 4.720226 25 C 10.198405 9.654530 7.327720 6.190906 5.948854 26 C 11.285726 10.871169 8.492766 7.334805 7.188439 27 C 12.577083 12.064241 9.701473 8.585641 8.356029 28 C 12.885309 12.174733 9.894713 8.853116 8.477997 29 C 11.953526 11.108886 8.921425 7.939132 7.463951 30 C 10.589489 9.805591 7.594232 6.569979 6.133666 31 C 14.281628 13.511548 11.255719 10.248155 9.833329 32 H 1.080193 3.135937 4.463112 4.874482 5.434474 33 H 3.149947 1.079563 2.877021 4.063635 4.431897 34 H 5.117946 5.456204 4.160520 2.759678 2.220106 35 H 7.433657 6.950229 6.347365 5.370231 3.804046 36 H 5.954831 4.895091 2.757273 2.179013 2.211792 37 H 9.280665 9.332886 7.031750 5.736357 5.864530 38 H 11.217914 10.982652 8.579407 7.389061 7.384382 39 H 13.429651 12.999803 10.607472 9.477845 9.305268 40 H 12.378375 11.390173 9.314920 8.419291 7.845094 41 H 9.912724 9.000481 6.897958 5.947640 5.404874 42 H 4.145196 2.666201 1.086451 2.176198 2.903670 43 H 3.903794 3.175357 1.093047 2.120814 3.559833 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770733 2.379687 1.349505 0.000000 20 C 2.440749 2.731049 2.351353 1.335195 0.000000 21 C 2.639734 3.731201 4.051671 3.634798 2.644965 22 C 3.101233 4.133158 4.636591 4.574342 3.861514 23 C 4.748675 5.587715 6.304100 6.610838 6.126783 24 C 4.820589 5.534768 5.942012 6.128603 5.730792 25 C 6.057926 6.586123 6.798583 7.010515 6.774632 26 C 7.172755 7.701326 8.023764 8.331775 8.101816 27 C 8.361916 8.778658 8.965358 9.276316 9.148140 28 C 8.594865 8.893667 8.852246 9.085040 9.063447 29 C 7.698753 7.957162 7.766837 7.897420 7.906114 30 C 6.390222 6.753511 6.663886 6.770615 6.674815 31 C 9.951839 10.174433 10.047343 10.284400 10.336605 32 H 5.584071 6.248938 6.956158 6.584507 5.737131 33 H 5.523386 6.140166 6.039613 4.948780 3.931299 34 H 1.082030 2.111659 3.398284 3.852576 3.429413 35 H 3.306665 2.186947 1.088400 2.159651 3.326932 36 H 3.479172 4.384178 4.366742 3.691854 2.712021 37 H 5.576874 6.360720 7.164733 7.577309 7.136773 38 H 7.271054 7.890271 8.394291 8.754674 8.444485 39 H 9.246298 9.672959 9.930929 10.292222 10.156015 40 H 8.159520 8.315161 7.938145 7.993710 8.096906 41 H 5.799124 6.123700 5.879498 5.861393 5.785027 42 H 4.303933 5.246191 5.267678 4.263361 2.959867 43 H 4.681604 5.881408 6.294674 5.548312 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540011 1.475884 0.000000 26 C 6.093396 4.721548 3.030112 2.508630 1.400381 27 C 7.278538 5.973940 4.411368 3.779826 2.421907 28 C 7.449889 6.309357 5.210815 4.270903 2.795154 29 C 6.489522 5.520478 4.950540 3.764978 2.421746 30 C 5.130020 4.135594 3.768223 2.485830 1.399849 31 C 8.828073 7.727499 6.622265 5.706386 4.230650 32 H 6.306797 7.326948 9.050530 9.462733 10.891035 33 H 5.012074 6.463533 8.798376 8.610865 9.787103 34 H 2.964110 3.082724 4.318831 4.694222 6.024088 35 H 4.879183 5.269231 6.686442 6.235548 6.900058 36 H 1.085153 2.128073 4.478494 3.909082 4.945380 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288636 4.841095 2.739096 2.738035 2.162194 39 H 8.220133 6.866030 5.073354 4.653928 3.404737 40 H 6.950219 6.156215 5.889921 4.632596 3.404626 41 H 4.479541 3.740984 4.033406 2.677372 2.146821 42 H 2.758499 4.154249 6.488569 6.216930 7.366931 43 H 3.075841 4.110073 6.089244 6.142230 7.427015 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721374 32 H 11.920408 13.238156 13.615088 12.733351 11.359456 33 H 11.057748 12.182163 12.177372 11.042212 9.794344 34 H 6.994745 8.256927 8.663541 7.911255 6.584008 35 H 8.078747 8.898767 8.693052 7.617445 6.647328 36 H 6.249349 7.317702 7.317629 6.245732 4.958571 37 H 2.924278 4.254501 5.284138 5.303611 4.303886 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609842 9.729648 9.773461 8.703647 7.437257 43 H 8.496291 9.720389 9.999846 9.115134 7.800442 31 32 33 34 35 31 C 0.000000 32 H 15.024421 0.000000 33 H 13.466176 4.165298 0.000000 34 H 10.051896 5.513877 6.078193 0.000000 35 H 9.798346 7.985843 7.036789 4.190486 0.000000 36 H 8.635309 6.878203 4.878375 3.973540 5.126621 37 H 6.624223 9.745085 9.776402 5.020596 7.487374 38 H 4.583604 11.783133 11.263381 6.933079 8.520460 39 H 2.674758 14.053471 13.154444 9.060914 9.851826 40 H 2.675944 13.200010 11.229128 8.494901 7.711932 41 H 4.597454 10.727455 8.922355 6.146745 5.894360 42 H 11.080977 5.194392 2.573179 4.780665 6.249043 43 H 11.362383 4.810605 3.530622 4.759373 7.313349 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588346 2.281592 0.000000 39 H 8.308009 4.708998 2.455021 0.000000 40 H 6.575959 6.321254 4.955649 4.301348 0.000000 41 H 4.178282 4.774434 4.294951 4.954973 2.477011 42 H 2.494200 7.495642 8.824410 10.685730 8.980940 43 H 3.216650 6.968729 8.502617 10.572998 9.570454 41 42 43 41 H 0.000000 42 H 6.641649 0.000000 43 H 7.199694 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248759 0.0642520 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8924954067 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8583782881 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000000 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1874 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1805. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1805 1312. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001521 -0.000000276 0.000000067 2 9 -0.000000252 -0.000002295 -0.000000156 3 9 -0.000001219 0.000001071 -0.000000049 4 8 0.000001357 0.000000559 0.000000123 5 1 0.000001534 0.000000630 0.000000131 6 7 0.000000285 0.000001781 0.000000146 7 7 0.000001160 0.000001237 0.000000103 8 7 0.000000494 0.000001737 0.000000144 9 7 0.000000026 -0.000000036 -0.000000052 10 7 -0.000001449 -0.000001410 -0.000000164 11 6 0.000001034 0.000001327 0.000000100 12 6 -0.000000074 0.000001990 0.000000060 13 6 0.000000318 0.000001731 0.000000131 14 6 0.000000484 0.000000857 0.000000076 15 6 -0.000000305 0.000000011 -0.000000010 16 6 0.000000098 -0.000000790 -0.000000029 17 6 -0.000000324 -0.000001440 -0.000000042 18 6 -0.000001436 -0.000001312 -0.000000152 19 6 -0.000001755 -0.000000356 -0.000000153 20 6 -0.000001141 0.000000144 -0.000000005 21 6 0.000000041 0.000000587 0.000000022 22 6 0.000000451 0.000000157 0.000000071 23 6 0.000001303 -0.000000684 0.000000035 24 6 0.000000524 -0.000000408 0.000000001 25 6 0.000000065 -0.000000660 -0.000000011 26 6 0.000000551 -0.000000969 -0.000000002 27 6 0.000000176 -0.000001152 -0.000000061 28 6 -0.000000710 -0.000001027 -0.000000089 29 6 -0.000001208 -0.000000737 -0.000000100 30 6 -0.000000811 -0.000000505 -0.000000071 31 6 -0.000001143 -0.000001232 -0.000000131 32 1 0.000001493 0.000001076 0.000000149 33 1 -0.000000680 0.000002323 0.000000074 34 1 0.000000791 -0.000000918 0.000000000 35 1 -0.000001818 -0.000001823 -0.000000229 36 1 -0.000000490 0.000001020 0.000000010 37 1 0.000001821 -0.000001016 0.000000078 38 1 0.000001275 -0.000001044 0.000000021 39 1 0.000000567 -0.000001397 -0.000000036 40 1 -0.000001911 -0.000000638 -0.000000151 41 1 -0.000001201 -0.000000294 -0.000000090 42 1 -0.000000295 0.000002005 0.000000076 43 1 0.000000853 0.000002175 0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002323 RMS 0.000000915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000033 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 33 44 94 DE= -5.00D-12 DEPred=-4.05D-11 R= 1.24D-01 Trust test= 1.24D-01 RLast= 4.60D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00126 0.00201 0.00304 0.00420 0.00766 Eigenvalues --- 0.01037 0.01291 0.01483 0.01588 0.01759 Eigenvalues --- 0.01842 0.01893 0.01927 0.01989 0.02051 Eigenvalues --- 0.02098 0.02121 0.02148 0.02154 0.02170 Eigenvalues --- 0.02202 0.02212 0.02228 0.02267 0.02410 Eigenvalues --- 0.02417 0.02523 0.02550 0.02588 0.02614 Eigenvalues --- 0.02811 0.03595 0.04403 0.05078 0.05414 Eigenvalues --- 0.05720 0.05893 0.06512 0.06811 0.07163 Eigenvalues --- 0.07432 0.08202 0.09226 0.09917 0.12084 Eigenvalues --- 0.12719 0.13966 0.15532 0.15770 0.15871 Eigenvalues --- 0.15936 0.15975 0.16002 0.16009 0.16132 Eigenvalues --- 0.16448 0.17425 0.18714 0.19326 0.20347 Eigenvalues --- 0.21968 0.22321 0.22841 0.23241 0.23677 Eigenvalues --- 0.23865 0.24186 0.24478 0.24736 0.24872 Eigenvalues --- 0.25071 0.25299 0.25950 0.26401 0.27568 Eigenvalues --- 0.29592 0.30241 0.30708 0.31077 0.32045 Eigenvalues --- 0.33158 0.34338 0.34516 0.34907 0.34971 Eigenvalues --- 0.35067 0.35281 0.35311 0.35379 0.35429 Eigenvalues --- 0.35438 0.35455 0.35554 0.35703 0.35874 Eigenvalues --- 0.36120 0.36403 0.36911 0.40258 0.42196 Eigenvalues --- 0.42511 0.43369 0.44068 0.45825 0.46559 Eigenvalues --- 0.46670 0.48031 0.48199 0.49175 0.49425 Eigenvalues --- 0.50583 0.50830 0.51678 0.52316 0.53762 Eigenvalues --- 0.53970 0.56358 0.56761 0.57895 0.60272 Eigenvalues --- 0.64055 0.69011 1.28403 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-2.98044122D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74920 0.25080 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000582 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 -0.00000 -0.00000 -0.00000 3.29316 R2 3.24034 0.00000 -0.00000 0.00000 0.00000 3.24034 R3 2.53644 0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 -0.00000 -0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 -0.00000 -0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 -0.00000 0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 0.00000 -0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 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0.02199 -0.00000 -0.00000 0.00000 -0.00000 0.02199 D91 0.00888 0.00000 -0.00000 0.00000 -0.00000 0.00888 D92 -3.12012 -0.00000 -0.00000 0.00000 -0.00000 -3.12012 D93 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D94 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D95 -0.00693 0.00000 0.00000 -0.00000 0.00000 -0.00693 D96 3.13567 -0.00000 0.00000 -0.00000 0.00000 3.13567 D97 -0.00478 -0.00000 0.00000 -0.00000 0.00000 -0.00478 D98 -3.14008 -0.00000 -0.00000 0.00000 0.00000 -3.14008 D99 3.12443 -0.00000 0.00000 -0.00000 -0.00000 3.12443 D100 -0.01088 -0.00000 0.00000 -0.00000 0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13395 0.00000 0.00000 -0.00000 0.00000 3.13395 D104 -0.00421 0.00000 0.00000 -0.00000 0.00000 -0.00421 D105 0.00330 0.00000 -0.00000 -0.00000 -0.00000 0.00330 D106 -3.14002 0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D107 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D108 -0.00186 0.00000 -0.00000 -0.00000 -0.00000 -0.00186 D109 0.00091 -0.00000 -0.00000 0.00000 -0.00000 0.00091 D110 3.14149 0.00000 -0.00000 0.00000 0.00000 3.14149 D111 -3.13895 -0.00000 -0.00000 0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 -0.00000 0.00000 0.00000 0.00163 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 0.000006 0.000004 NO Predicted change in Energy=-3.733464D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695295 5.257317 7.294692 2 9 0 -1.100815 8.022674 3.891021 3 9 0 3.912791 9.708382 3.997479 4 8 0 3.114900 5.640132 4.848029 5 1 0 3.295262 5.419606 3.912547 6 7 0 5.250493 7.453937 0.932548 7 7 0 4.383829 6.031065 2.448320 8 7 0 4.972029 7.081501 3.069415 9 7 0 2.056590 7.510312 8.469262 10 7 0 -0.504606 9.396274 15.391883 11 6 0 4.574689 6.304208 1.169917 12 6 0 5.477666 7.916548 2.150276 13 6 0 4.954539 7.172630 4.519306 14 6 0 3.552132 6.930094 5.046567 15 6 0 2.440555 8.033170 4.940788 16 6 0 1.079873 7.561379 4.598057 17 6 0 0.133641 8.438822 4.214301 18 6 0 0.374073 9.858620 4.381651 19 6 0 1.662506 10.257976 4.341420 20 6 0 2.679079 9.399450 4.452139 21 6 0 3.098854 7.552772 6.298598 22 6 0 2.318452 6.883477 7.359221 23 6 0 1.041584 5.476941 8.864622 24 6 0 1.332573 6.725913 9.338970 25 6 0 0.939176 7.282748 10.647943 26 6 0 0.403073 6.470686 11.655026 27 6 0 0.027912 7.009343 12.875156 28 6 0 0.191216 8.379804 13.107599 29 6 0 0.732420 9.200519 12.112272 30 6 0 1.102069 8.651021 10.894662 31 6 0 -0.193608 8.942245 14.371015 32 1 0 4.213553 5.650001 0.389910 33 1 0 5.989138 8.831489 2.408608 34 1 0 0.850601 6.506699 4.674701 35 1 0 -0.454820 10.488591 4.698964 36 1 0 3.738298 8.328397 6.707346 37 1 0 0.478297 4.686883 9.339041 38 1 0 0.285213 5.404492 11.496218 39 1 0 -0.384993 6.373622 13.649992 40 1 0 0.859499 10.261556 12.294707 41 1 0 1.521773 9.280149 10.118973 42 1 0 5.338644 8.148598 4.802720 43 1 0 5.601552 6.395954 4.935119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201000 0.000000 3 F 5.966647 5.290480 0.000000 4 O 2.854468 4.936054 4.232106 0.000000 5 H 3.745015 5.109004 4.333838 0.977900 0.000000 6 N 7.611928 7.029590 4.033085 4.814731 4.103879 7 N 5.595911 6.010759 4.018013 2.742556 1.924272 8 N 5.649566 6.200022 2.980569 2.947870 2.506853 9 N 2.566346 5.584981 5.317315 4.210811 5.164205 10 N 9.356016 11.597934 12.224698 11.763600 12.729024 11 C 6.848340 6.524483 4.474552 4.012541 3.153010 12 C 6.916853 6.805723 3.011920 4.247658 3.755423 13 C 4.689761 6.146921 2.790624 2.416791 2.488864 14 C 3.361561 4.917208 2.991578 1.376442 1.906189 15 C 3.715055 3.693701 2.421496 2.487966 2.935731 16 C 3.599900 2.338396 3.604960 2.809806 3.156749 17 C 4.695695 1.342226 3.992589 4.137896 4.382074 18 C 5.603876 2.405558 3.562679 5.052255 5.334628 19 C 5.807708 3.582650 2.341822 4.867297 5.124417 20 C 5.119101 4.061769 1.350629 3.805146 4.063249 21 C 2.869024 4.863584 3.256423 2.400542 3.206589 22 C 1.742666 5.001756 4.671542 2.913129 3.869966 23 C 1.714717 5.983924 7.059603 4.523085 5.441084 24 C 2.543111 6.105990 6.639591 4.952188 5.916473 25 C 3.989784 7.096833 7.678200 6.408663 7.374822 26 C 4.706869 8.059164 9.024346 7.374214 8.331597 27 C 6.082051 9.111287 10.059336 8.708559 9.671153 28 C 6.767722 9.313549 9.930233 9.180100 10.146273 29 C 6.299607 8.505118 8.730553 8.433374 9.386104 30 C 4.982863 7.368752 7.522586 7.048313 8.000129 31 C 8.198841 10.559305 11.183011 10.608367 11.574142 32 H 7.360153 6.791898 5.438333 4.591510 3.647645 33 H 7.421968 7.288289 2.757657 4.939309 4.599972 34 H 3.023047 2.592366 4.481786 2.430644 2.781909 35 H 6.223104 2.674102 4.491863 6.022680 6.354225 36 H 3.735019 5.607332 3.046011 3.327529 4.058108 37 H 2.446597 6.580427 8.095892 5.294294 6.157841 38 H 4.434277 8.161800 9.376240 7.229182 8.159209 39 H 6.779644 9.923169 11.079827 9.500622 10.453337 40 H 7.123279 8.915007 8.858475 9.049719 9.981884 41 H 4.918318 6.873616 6.585820 6.600805 7.521221 42 H 5.276687 6.504897 2.261502 3.352535 3.523523 43 H 4.703502 6.975535 3.834483 2.600441 2.705158 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185735 6.622383 6.151586 0.000000 10 N 15.683310 14.239286 13.681920 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815110 15.415071 12 C 1.322301 2.200080 1.340816 7.197109 14.605387 13 C 3.609925 2.432666 1.452858 4.910631 12.367691 14 C 4.481516 2.872431 2.438885 3.779966 11.382651 15 C 4.929224 3.741275 3.288779 3.587609 10.943373 16 C 5.553519 4.228399 4.209027 3.992845 11.062735 17 C 6.158090 5.194236 5.153938 4.760731 11.236655 18 C 6.438810 5.870783 5.529516 5.005395 11.054911 19 C 5.688294 5.371797 4.760350 4.974338 11.293876 20 C 4.773333 4.274047 3.541529 4.482590 11.393589 21 C 5.782197 4.334904 3.762778 2.408299 9.953455 22 C 7.086918 5.395307 5.048080 1.301417 8.877357 23 C 9.194630 7.255797 7.183832 2.306760 7.768977 24 C 9.303120 7.567961 7.258058 1.376907 6.866135 25 C 10.630412 8.981434 8.587111 2.459074 5.390405 26 C 11.808293 10.040076 9.744802 3.736848 4.831878 27 C 13.042197 11.342396 10.981897 4.876310 3.509263 28 C 13.216860 11.692511 11.194056 5.074426 2.595252 29 C 12.183996 10.806026 10.209691 4.228682 3.510612 30 C 10.857538 9.432646 8.869863 2.845152 4.833406 31 C 14.575517 13.098800 12.564726 6.476458 1.159756 32 H 2.150321 2.100299 3.131170 8.566749 16.166471 33 H 2.149884 3.228152 2.129233 7.344520 14.527668 34 H 5.853206 4.203178 4.460214 4.106134 11.182317 35 H 7.479679 6.953234 6.611685 5.421483 10.748682 36 H 6.033217 4.881982 4.038735 2.569388 9.724391 37 H 10.054827 8.033806 8.076882 3.349518 7.731841 38 H 11.850964 9.952674 9.787217 4.090808 5.633324 39 H 13.952031 12.179346 11.880546 5.838951 3.490690 40 H 12.500488 11.281369 10.589223 4.861728 3.493136 41 H 10.081111 8.808338 8.150741 2.477882 5.650069 42 H 3.933008 3.307388 2.068199 4.962139 12.158563 43 H 4.154894 2.792877 2.084976 5.128228 12.475216 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057803 3.615144 1.517752 0.000000 15 C 4.665116 4.126087 2.690407 1.569576 0.000000 16 C 5.054341 5.045628 3.894915 2.590704 1.480374 17 C 5.792043 5.752527 4.993729 3.828186 2.452385 18 C 6.371362 5.898926 5.311701 4.372463 2.813406 19 C 5.845641 4.983858 4.515361 3.891364 2.431947 20 C 4.893551 3.915310 3.184487 2.685755 1.470507 21 C 5.480909 4.795795 2.598837 1.469956 1.583599 22 C 6.613141 6.179075 3.885573 2.621547 2.680582 23 C 8.507390 8.409099 6.088378 4.795003 4.887525 24 C 8.799010 8.383122 6.045441 4.836617 4.720228 25 C 10.198405 9.654529 7.327718 6.190906 5.948856 26 C 11.285726 10.871167 8.492765 7.334805 7.188441 27 C 12.577083 12.064240 9.701471 8.585640 8.356032 28 C 12.885309 12.174731 9.894710 8.853116 8.478000 29 C 11.953526 11.108884 8.921422 7.939131 7.463955 30 C 10.589489 9.805589 7.594230 6.569978 6.133669 31 C 14.281628 13.511546 11.255716 10.248154 9.833332 32 H 1.080193 3.135937 4.463112 4.874482 5.434474 33 H 3.149947 1.079563 2.877022 4.063634 4.431894 34 H 5.117944 5.456201 4.160519 2.759677 2.220106 35 H 7.433653 6.950223 6.347365 5.370232 3.804046 36 H 5.954830 4.895090 2.757274 2.179012 2.211792 37 H 9.280665 9.332886 7.031750 5.736357 5.864530 38 H 11.217914 10.982651 8.579407 7.389061 7.384383 39 H 13.429651 12.999802 10.607471 9.477845 9.305270 40 H 12.378375 11.390171 9.314917 8.419290 7.845098 41 H 9.912725 9.000479 6.897955 5.947640 5.404879 42 H 4.145197 2.666202 1.086451 2.176198 2.903671 43 H 3.903794 3.175358 1.093047 2.120813 3.559833 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770733 2.379687 1.349505 0.000000 20 C 2.440749 2.731049 2.351353 1.335196 0.000000 21 C 2.639734 3.731202 4.051673 3.634799 2.644964 22 C 3.101234 4.133161 4.636595 4.574344 3.861514 23 C 4.748676 5.587718 6.304104 6.610840 6.126783 24 C 4.820593 5.534775 5.942019 6.128608 5.730794 25 C 6.057932 6.586133 6.798594 7.010522 6.774634 26 C 7.172760 7.701335 8.023773 8.331781 8.101817 27 C 8.361922 8.778668 8.965369 9.276323 9.148143 28 C 8.594873 8.893681 8.852260 9.085049 9.063450 29 C 7.698762 7.957178 7.766854 7.897431 7.906118 30 C 6.390230 6.753526 6.663902 6.770625 6.674819 31 C 9.951847 10.174448 10.047359 10.284410 10.336609 32 H 5.584069 6.248934 6.956154 6.584505 5.737132 33 H 5.523382 6.140160 6.039607 4.948775 3.931296 34 H 1.082030 2.111658 3.398284 3.852577 3.429413 35 H 3.306665 2.186946 1.088400 2.159651 3.326932 36 H 3.479172 4.384179 4.366744 3.691855 2.712021 37 H 5.576876 6.360723 7.164736 7.577311 7.136773 38 H 7.271057 7.890276 8.394297 8.754677 8.444485 39 H 9.246303 9.672968 9.930939 10.292228 10.156016 40 H 8.159530 8.315178 7.938164 7.993722 8.096911 41 H 5.799134 6.123716 5.879516 5.861404 5.785032 42 H 4.303933 5.246191 5.267678 4.263362 2.959868 43 H 4.681603 5.881407 6.294674 5.548313 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540012 1.475885 0.000000 26 C 6.093396 4.721548 3.030112 2.508630 1.400381 27 C 7.278538 5.973940 4.411368 3.779826 2.421907 28 C 7.449889 6.309356 5.210815 4.270903 2.795154 29 C 6.489522 5.520478 4.950540 3.764978 2.421746 30 C 5.130020 4.135594 3.768223 2.485830 1.399849 31 C 8.828073 7.727499 6.622265 5.706385 4.230650 32 H 6.306797 7.326948 9.050530 9.462733 10.891035 33 H 5.012073 6.463532 8.798375 8.610863 9.787101 34 H 2.964111 3.082725 4.318832 4.694226 6.024094 35 H 4.879186 5.269236 6.686447 6.235558 6.900073 36 H 1.085153 2.128073 4.478494 3.909081 4.945379 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288636 4.841096 2.739095 2.738035 2.162194 39 H 8.220133 6.866030 5.073354 4.653928 3.404737 40 H 6.950219 6.156215 5.889922 4.632596 3.404626 41 H 4.479540 3.740984 4.033407 2.677372 2.146821 42 H 2.758499 4.154249 6.488569 6.216929 7.366929 43 H 3.075842 4.110073 6.089244 6.142228 7.427013 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454822 3.721374 32 H 11.920408 13.238156 13.615089 12.733352 11.359457 33 H 11.057746 12.182161 12.177369 11.042208 9.794341 34 H 6.994749 8.256932 8.663549 7.911264 6.584016 35 H 8.078759 8.898782 8.693072 7.617468 6.647349 36 H 6.249348 7.317701 7.317628 6.245729 4.958569 37 H 2.924277 4.254501 5.284138 5.303612 4.303887 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609840 9.729646 9.773459 8.703643 7.437254 43 H 8.496289 9.720386 9.999842 9.115129 7.800438 31 32 33 34 35 31 C 0.000000 32 H 15.024422 0.000000 33 H 13.466173 4.165298 0.000000 34 H 10.051903 5.513875 6.078190 0.000000 35 H 9.798367 7.985838 7.036783 4.190486 0.000000 36 H 8.635307 6.878203 4.878373 3.973540 5.126624 37 H 6.624223 9.745085 9.776401 5.020597 7.487378 38 H 4.583604 11.783133 11.263380 6.933081 8.520468 39 H 2.674757 14.053471 13.154442 9.060918 9.851840 40 H 2.675944 13.200012 11.229124 8.494911 7.711958 41 H 4.597454 10.727456 8.922352 6.146754 5.894383 42 H 11.080974 5.194392 2.573179 4.780665 6.249044 43 H 11.362378 4.810604 3.530624 4.759372 7.313350 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588347 2.281591 0.000000 39 H 8.308008 4.708998 2.455021 0.000000 40 H 6.575955 6.321254 4.955649 4.301348 0.000000 41 H 4.178279 4.774435 4.294951 4.954973 2.477011 42 H 2.494200 7.495642 8.824410 10.685728 8.980935 43 H 3.216650 6.968730 8.502617 10.572996 9.570448 41 42 43 41 H 0.000000 42 H 6.641646 0.000000 43 H 7.199689 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248757 0.0642520 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8923450332 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8582279184 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1818. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 2427 2271. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1818. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1805 1312. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 2 cycles NFock= 2 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 0.000001571 -0.000000282 0.000000076 2 9 -0.000000312 -0.000002294 -0.000000118 3 9 -0.000001211 0.000001064 -0.000000120 4 8 0.000001368 0.000000544 0.000000114 5 1 0.000001511 0.000000614 0.000000116 6 7 0.000000301 0.000001775 0.000000158 7 7 0.000001072 0.000001242 0.000000118 8 7 0.000000507 0.000001729 0.000000116 9 7 0.000000000 -0.000000041 -0.000000098 10 7 -0.000001496 -0.000001390 -0.000000178 11 6 0.000001029 0.000001378 0.000000116 12 6 -0.000000021 0.000001972 0.000000029 13 6 0.000000335 0.000001718 0.000000156 14 6 0.000000448 0.000000909 0.000000074 15 6 -0.000000334 -0.000000058 -0.000000025 16 6 0.000000102 -0.000000763 -0.000000075 17 6 -0.000000213 -0.000001488 -0.000000041 18 6 -0.000001502 -0.000001295 -0.000000106 19 6 -0.000001780 -0.000000260 -0.000000146 20 6 -0.000001090 0.000000073 0.000000012 21 6 0.000000024 0.000000582 0.000000021 22 6 0.000000464 0.000000168 0.000000098 23 6 0.000001328 -0.000000720 0.000000052 24 6 0.000000516 -0.000000369 -0.000000009 25 6 0.000000078 -0.000000658 -0.000000001 26 6 0.000000597 -0.000000985 0.000000019 27 6 0.000000207 -0.000001117 -0.000000037 28 6 -0.000000733 -0.000001019 -0.000000090 29 6 -0.000001276 -0.000000744 -0.000000089 30 6 -0.000000832 -0.000000496 -0.000000077 31 6 -0.000001103 -0.000001265 -0.000000156 32 1 0.000001478 0.000001085 0.000000158 33 1 -0.000000664 0.000002307 0.000000075 34 1 0.000000796 -0.000000885 -0.000000004 35 1 -0.000001798 -0.000001835 -0.000000190 36 1 -0.000000483 0.000001023 0.000000014 37 1 0.000001821 -0.000001024 0.000000084 38 1 0.000001314 -0.000001051 0.000000033 39 1 0.000000593 -0.000001402 -0.000000031 40 1 -0.000001954 -0.000000636 -0.000000171 41 1 -0.000001224 -0.000000291 -0.000000106 42 1 -0.000000294 0.000002007 0.000000072 43 1 0.000000861 0.000002177 0.000000155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002307 RMS 0.000000917 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 0.000000052 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 33 44 95 DE= 3.23D-11 DEPred=-3.73D-12 R=-8.65D+00 Trust test=-8.65D+00 RLast= 1.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00200 0.00237 0.00316 0.00373 0.00813 Eigenvalues --- 0.01063 0.01300 0.01478 0.01586 0.01670 Eigenvalues --- 0.01841 0.01869 0.01947 0.02021 0.02049 Eigenvalues --- 0.02098 0.02118 0.02149 0.02155 0.02168 Eigenvalues --- 0.02202 0.02212 0.02226 0.02267 0.02404 Eigenvalues --- 0.02424 0.02519 0.02566 0.02576 0.02620 Eigenvalues --- 0.02711 0.03575 0.04052 0.05079 0.05400 Eigenvalues --- 0.05706 0.05837 0.06489 0.06785 0.07139 Eigenvalues --- 0.07405 0.08204 0.09222 0.10036 0.12085 Eigenvalues --- 0.12747 0.14013 0.15477 0.15785 0.15878 Eigenvalues --- 0.15931 0.15975 0.16002 0.16009 0.16131 Eigenvalues --- 0.16489 0.17412 0.18852 0.19308 0.20360 Eigenvalues --- 0.21978 0.22211 0.22869 0.23221 0.23716 Eigenvalues --- 0.23871 0.24187 0.24388 0.24745 0.24882 Eigenvalues --- 0.25075 0.25253 0.25956 0.26551 0.27588 Eigenvalues --- 0.29602 0.29785 0.30571 0.30864 0.32058 Eigenvalues --- 0.33186 0.34049 0.34334 0.34791 0.34953 Eigenvalues --- 0.34975 0.35255 0.35304 0.35380 0.35428 Eigenvalues --- 0.35433 0.35461 0.35548 0.35676 0.35777 Eigenvalues --- 0.36123 0.36243 0.36605 0.40260 0.42219 Eigenvalues --- 0.42516 0.43372 0.43753 0.45820 0.46295 Eigenvalues --- 0.46600 0.47779 0.48052 0.49067 0.49538 Eigenvalues --- 0.50542 0.50736 0.51553 0.52311 0.53837 Eigenvalues --- 0.53943 0.56309 0.56615 0.57887 0.59886 Eigenvalues --- 0.64025 0.68125 1.28424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-7.24473926D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99695701D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007545 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 0.00000 -0.00000 -0.00000 3.29316 R2 3.24034 -0.00000 0.00000 0.00000 0.00000 3.24035 R3 2.53644 0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 -0.00000 0.00000 -0.00000 -0.00000 2.55981 R8 2.49879 -0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 0.00000 0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 0.00000 0.00000 -0.00000 -0.00000 2.53377 R12 2.74550 0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 0.00000 0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 -0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 -0.00000 0.00000 0.00000 0.00000 2.04127 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 0.00000 0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R21 2.96607 0.00000 0.00000 -0.00000 -0.00000 2.96606 R22 2.77781 0.00000 0.00000 0.00000 0.00000 2.77782 R23 2.79750 -0.00000 0.00000 0.00000 0.00000 2.79750 R24 2.77886 0.00000 0.00000 0.00000 0.00000 2.77886 R25 2.99257 -0.00000 0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 -0.00000 0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 -0.00000 0.00000 0.00000 0.00000 2.04474 R28 2.73954 -0.00000 0.00000 0.00000 0.00000 2.73954 R29 2.55019 -0.00000 0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 0.00000 0.00000 -0.00000 -0.00000 2.52315 R32 2.79137 -0.00000 0.00000 0.00000 0.00000 2.79137 R33 2.05064 -0.00000 0.00000 0.00000 0.00000 2.05064 R34 2.58389 0.00000 0.00000 -0.00000 -0.00000 2.58389 R35 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R36 2.78902 0.00000 0.00000 -0.00000 -0.00000 2.78902 R37 2.64634 0.00000 0.00000 -0.00000 -0.00000 2.64634 R38 2.64533 0.00000 0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R41 2.64485 -0.00000 0.00000 0.00000 0.00000 2.64485 R42 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R43 2.64369 -0.00000 0.00000 0.00000 0.00000 2.64369 R44 2.71270 -0.00000 0.00000 0.00000 0.00000 2.71270 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 R47 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.55370 0.00000 0.00000 0.00000 0.00000 1.55370 A2 1.86579 0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79392 0.00000 0.00000 0.00000 0.00000 1.79392 A4 1.79324 -0.00000 0.00000 0.00000 0.00000 1.79324 A5 1.90961 -0.00000 0.00000 -0.00000 -0.00000 1.90961 A6 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A7 2.27783 -0.00000 0.00000 -0.00000 -0.00000 2.27783 A8 1.94999 -0.00000 0.00000 -0.00000 -0.00000 1.94999 A9 2.00108 0.00000 0.00000 -0.00000 -0.00000 2.00107 A10 2.15832 -0.00000 0.00000 0.00000 0.00000 2.15832 A11 2.12379 -0.00000 0.00000 0.00000 0.00000 2.12379 A12 1.92690 0.00000 0.00000 -0.00000 -0.00000 1.92690 A13 2.21214 0.00000 0.00000 -0.00000 -0.00000 2.21214 A14 2.14415 -0.00000 0.00000 0.00000 0.00000 2.14415 A15 1.92601 0.00000 0.00000 -0.00000 -0.00000 1.92600 A16 1.88853 -0.00000 0.00000 -0.00000 -0.00000 1.88853 A17 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A18 1.96016 0.00000 0.00000 -0.00000 -0.00000 1.96016 A19 1.87680 -0.00000 0.00000 0.00000 0.00000 1.87680 A20 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A21 1.97487 -0.00000 0.00000 -0.00000 -0.00000 1.97487 A22 2.00860 -0.00000 0.00000 0.00000 0.00000 2.00860 A23 2.00633 0.00000 0.00000 -0.00000 -0.00000 2.00633 A24 2.11608 0.00000 0.00000 0.00000 0.00000 2.11608 A25 2.10962 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.19267 A45 2.02851 0.00000 0.00000 0.00000 0.00000 2.02851 A46 2.13351 -0.00000 0.00000 -0.00000 -0.00000 2.13351 A47 1.92954 -0.00000 0.00000 0.00000 0.00000 1.92954 A48 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A49 1.99225 0.00000 0.00000 0.00000 0.00000 1.99225 A50 2.19586 -0.00000 0.00000 -0.00000 -0.00000 2.19586 A51 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A52 1.93209 -0.00000 0.00000 -0.00000 -0.00000 1.93209 A53 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A54 2.24820 0.00000 0.00000 0.00000 0.00000 2.24820 A55 1.99670 -0.00000 0.00000 0.00000 0.00000 1.99670 A56 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A57 2.20879 -0.00000 0.00000 -0.00000 -0.00000 2.20879 A58 2.11891 0.00000 0.00000 -0.00000 -0.00000 2.11891 A59 2.08757 -0.00000 0.00000 0.00000 0.00000 2.08757 A60 2.07671 -0.00000 0.00000 0.00000 0.00000 2.07671 A61 2.10775 -0.00000 0.00000 -0.00000 -0.00000 2.10775 A62 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A63 2.07351 0.00000 0.00000 0.00000 0.00000 2.07351 A64 2.08904 0.00000 0.00000 0.00000 0.00000 2.08904 A65 2.09974 -0.00000 0.00000 0.00000 0.00000 2.09974 A66 2.09439 0.00000 0.00000 -0.00000 -0.00000 2.09439 A67 2.09603 0.00000 0.00000 -0.00000 -0.00000 2.09603 A68 2.09272 -0.00000 0.00000 0.00000 0.00000 2.09272 A69 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A70 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A71 2.09417 0.00000 0.00000 -0.00000 -0.00000 2.09417 A72 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A73 2.10749 -0.00000 0.00000 -0.00000 -0.00000 2.10749 A74 2.07889 -0.00000 0.00000 0.00000 0.00000 2.07889 A75 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 A76 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 A77 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D2 3.13443 -0.00000 0.00000 -0.00000 -0.00000 3.13443 D3 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00872 D4 3.12197 -0.00000 0.00000 -0.00000 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2.27260 0.00000 0.00000 0.00003 0.00003 2.27263 D24 0.12159 0.00000 0.00000 0.00004 0.00004 0.12162 D25 -1.95176 0.00000 0.00000 0.00004 0.00004 -1.95172 D26 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D27 -3.13207 -0.00000 0.00000 0.00000 0.00000 -3.13207 D28 -0.00259 0.00000 0.00000 0.00000 0.00000 -0.00259 D29 -3.13471 0.00000 0.00000 0.00001 0.00001 -3.13471 D30 1.17088 0.00000 0.00000 0.00000 0.00000 1.17088 D31 -1.32503 0.00000 0.00000 0.00000 0.00000 -1.32502 D32 -2.63034 0.00000 0.00000 0.00000 0.00000 -2.63034 D33 -3.00356 0.00000 0.00000 0.00000 0.00000 -3.00355 D34 0.78373 0.00000 0.00000 0.00000 0.00000 0.78373 D35 -0.52159 0.00000 0.00000 0.00000 0.00000 -0.52159 D36 -0.90515 0.00000 0.00000 0.00000 0.00000 -0.90515 D37 2.88213 0.00000 0.00000 0.00000 0.00000 2.88213 D38 1.57682 0.00000 0.00000 0.00000 0.00000 1.57682 D39 -0.03496 0.00000 0.00000 0.00001 0.00001 -0.03495 D40 -2.58470 -0.00000 0.00000 0.00000 0.00000 -2.58470 D41 2.44943 0.00000 0.00000 0.00001 0.00001 2.44944 D42 -0.10031 -0.00000 0.00000 0.00001 0.00001 -0.10031 D43 0.07800 0.00000 0.00000 -0.00001 -0.00001 0.07799 D44 2.67106 0.00000 0.00000 -0.00000 -0.00000 2.67106 D45 -2.39295 0.00000 0.00000 -0.00000 -0.00000 -2.39296 D46 0.20010 0.00000 0.00000 0.00000 0.00000 0.20010 D47 -2.89969 -0.00000 0.00000 -0.00001 -0.00001 -2.89970 D48 0.25883 -0.00000 0.00000 -0.00000 -0.00000 0.25883 D49 -0.27818 -0.00000 0.00000 -0.00001 -0.00001 -0.27819 D50 2.88034 0.00000 0.00000 -0.00000 -0.00000 2.88034 D51 2.27673 -0.00000 0.00000 -0.00001 -0.00001 2.27671 D52 -0.84794 -0.00000 0.00000 -0.00001 -0.00001 -0.84795 D53 0.06502 0.00000 0.00000 0.00002 0.00002 0.06504 D54 3.09161 0.00000 0.00000 0.00001 0.00001 3.09162 D55 -2.50838 0.00000 0.00000 0.00001 0.00001 -2.50837 D56 0.51820 0.00000 0.00000 0.00001 0.00001 0.51821 D57 1.22660 0.00000 0.00000 0.00002 0.00002 1.22662 D58 -2.03000 0.00000 0.00000 0.00002 0.00002 -2.02999 D59 -0.22249 0.00000 0.00000 0.00001 0.00001 -0.22248 D60 -2.56454 0.00000 0.00000 0.00001 0.00001 -2.56453 D61 2.28300 0.00000 0.00000 0.00000 0.00000 2.28300 D62 -0.05905 0.00000 0.00000 0.00000 0.00000 -0.05905 D63 3.13257 0.00000 0.00000 0.00000 0.00000 3.13257 D64 -0.20337 0.00000 0.00000 0.00000 0.00000 -0.20337 D65 -0.02615 0.00000 0.00000 -0.00000 -0.00000 -0.02615 D66 2.92110 -0.00000 0.00000 -0.00000 -0.00000 2.92109 D67 -2.83580 -0.00000 0.00000 0.00000 0.00000 -2.83580 D68 0.48865 -0.00000 0.00000 0.00001 0.00001 0.48866 D69 0.49639 0.00000 0.00000 0.00000 0.00000 0.49639 D70 -2.46235 0.00000 0.00000 0.00001 0.00001 -2.46234 D71 -0.26150 -0.00000 0.00000 -0.00000 -0.00000 -0.26150 D72 2.68490 -0.00000 0.00000 -0.00001 -0.00001 2.68490 D73 2.76702 0.00000 0.00000 -0.00001 -0.00001 2.76702 D74 -0.25585 0.00000 0.00000 -0.00000 -0.00000 -0.25585 D75 -0.07126 0.00000 0.00000 0.00006 0.00006 -0.07120 D76 3.05464 0.00000 0.00000 0.00006 0.00006 3.05469 D77 1.26041 0.00000 0.00000 0.00005 0.00005 1.26046 D78 -1.89688 0.00000 0.00000 0.00005 0.00005 -1.89683 D79 -2.68651 0.00000 0.00000 0.00005 0.00005 -2.68646 D80 0.43938 0.00000 0.00000 0.00005 0.00005 0.43943 D81 0.00837 -0.00000 0.00000 -0.00000 -0.00000 0.00836 D82 3.13965 -0.00000 0.00000 -0.00001 -0.00001 3.13964 D83 -3.12118 0.00000 0.00000 0.00000 0.00000 -3.12117 D84 0.01010 -0.00000 0.00000 -0.00000 -0.00000 0.01010 D85 -2.95283 0.00000 0.00000 0.00003 0.00003 -2.95280 D86 0.18929 0.00000 0.00000 0.00004 0.00004 0.18932 D87 0.19950 0.00000 0.00000 0.00004 0.00004 0.19954 D88 -2.94156 0.00000 0.00000 0.00004 0.00004 -2.94152 D89 -3.13219 0.00000 0.00000 0.00001 0.00001 -3.13219 D90 0.02199 0.00000 0.00000 0.00001 0.00001 0.02200 D91 0.00888 0.00000 0.00000 0.00000 0.00000 0.00888 D92 -3.12012 0.00000 0.00000 0.00000 0.00000 -3.12012 D93 3.13415 -0.00000 0.00000 -0.00001 -0.00001 3.13414 D94 -0.00644 -0.00000 0.00000 -0.00001 -0.00001 -0.00644 D95 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D96 3.13567 0.00000 0.00000 -0.00000 -0.00000 3.13567 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 D99 3.12443 0.00000 0.00000 0.00000 0.00000 3.12443 D100 -0.01088 0.00000 0.00000 -0.00000 -0.00000 -0.01088 D101 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13395 0.00000 0.00000 -0.00000 -0.00000 3.13395 D104 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00091 0.00000 0.00000 0.00000 0.00000 0.00092 D110 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 0.00000 0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000340 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-4.519551D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695389 5.257275 7.294723 2 9 0 -1.100818 8.022743 3.891153 3 9 0 3.912818 9.708359 3.997464 4 8 0 3.114895 5.640119 4.848014 5 1 0 3.295222 5.419608 3.912523 6 7 0 5.250462 7.453941 0.932515 7 7 0 4.383755 6.031087 2.448277 8 7 0 4.972008 7.081488 3.069380 9 7 0 2.056620 7.510296 8.469261 10 7 0 -0.504755 9.396320 15.391801 11 6 0 4.574611 6.304239 1.169875 12 6 0 5.477671 7.916525 2.150248 13 6 0 4.954548 7.172596 4.519273 14 6 0 3.552148 6.930075 5.046557 15 6 0 2.440585 8.033165 4.940814 16 6 0 1.079885 7.561400 4.598114 17 6 0 0.133656 8.438865 4.214400 18 6 0 0.374117 9.858657 4.381765 19 6 0 1.662556 10.257988 4.341496 20 6 0 2.679120 9.399446 4.452169 21 6 0 3.098903 7.552745 6.298604 22 6 0 2.318507 6.883450 7.359232 23 6 0 1.041664 5.476905 8.864647 24 6 0 1.332616 6.725893 9.338976 25 6 0 0.939187 7.282741 10.647933 26 6 0 0.403130 6.470676 11.655038 27 6 0 0.027930 7.009346 12.875150 28 6 0 0.191148 8.379824 13.107553 29 6 0 0.732307 9.200542 12.112205 30 6 0 1.101997 8.651031 10.894613 31 6 0 -0.193721 8.942280 14.370950 32 1 0 4.213437 5.650060 0.389863 33 1 0 5.989185 8.831441 2.408586 34 1 0 0.850598 6.506723 4.674753 35 1 0 -0.454753 10.488637 4.699119 36 1 0 3.738366 8.328356 6.707349 37 1 0 0.478390 4.686842 9.339073 38 1 0 0.285336 5.404470 11.496260 39 1 0 -0.384939 6.373622 13.650003 40 1 0 0.859319 10.261593 12.294608 41 1 0 1.521666 9.280162 10.118907 42 1 0 5.338672 8.148556 4.802692 43 1 0 5.601559 6.395907 4.935063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201045 0.000000 3 F 5.966662 5.290477 0.000000 4 O 2.854462 4.936062 4.232102 0.000000 5 H 3.745010 5.109005 4.333823 0.977900 0.000000 6 N 7.611937 7.029640 4.033064 4.814741 4.103890 7 N 5.595904 6.010751 4.017971 2.742554 1.924273 8 N 5.649558 6.200038 2.980549 2.947872 2.506859 9 N 2.566346 5.584898 5.317323 4.210812 5.164202 10 N 9.356014 11.597711 12.224698 11.763603 12.729018 11 C 6.848344 6.524500 4.474512 4.012547 3.153018 12 C 6.916856 6.805773 3.011917 4.247668 3.755435 13 C 4.689744 6.146929 2.790623 2.416791 2.488870 14 C 3.361557 4.917212 2.991578 1.376443 1.906188 15 C 3.715074 3.693701 2.421498 2.487966 2.935722 16 C 3.599936 2.338396 3.604958 2.809810 3.156743 17 C 4.695734 1.342226 3.992586 4.137902 4.382071 18 C 5.603910 2.405559 3.562679 5.052258 5.334623 19 C 5.807733 3.582648 2.341822 4.867295 5.124406 20 C 5.119123 4.061770 1.350628 3.805145 4.063239 21 C 2.869022 4.863576 3.256436 2.400543 3.206588 22 C 1.742666 5.001733 4.671554 2.913129 3.869963 23 C 1.714717 5.983908 7.059617 4.523081 5.441080 24 C 2.543111 6.105914 6.639600 4.952187 5.916469 25 C 3.989783 7.096710 7.678205 6.408664 7.374817 26 C 4.706869 8.059074 9.024353 7.374216 8.331596 27 C 6.082050 9.111160 10.059341 8.708562 9.671151 28 C 6.767721 9.313362 9.930234 9.180101 10.146268 29 C 6.299605 8.504896 8.730553 8.433375 9.386096 30 C 4.982861 7.368554 7.522587 7.048312 8.000120 31 C 8.198840 10.559096 11.183011 10.608369 11.574137 32 H 7.360159 6.791904 5.438286 4.591515 3.647651 33 H 7.421973 7.288356 2.757683 4.939321 4.599985 34 H 3.023084 2.592366 4.481783 2.430651 2.781907 35 H 6.223136 2.674106 4.491862 6.022681 6.354220 36 H 3.735011 5.607321 3.046033 3.327531 4.058109 37 H 2.446598 6.580422 8.095906 5.294289 6.157835 38 H 4.434279 8.161766 9.376248 7.229184 8.159211 39 H 6.779644 9.923065 11.079833 9.500625 10.453337 40 H 7.123276 8.914743 8.858472 9.049718 9.981874 41 H 4.918314 6.873386 6.585820 6.600803 7.521209 42 H 5.276669 6.504902 2.261512 3.352536 3.523527 43 H 4.703472 6.975543 3.834485 2.600441 2.705169 6 7 8 9 10 6 N 0.000000 7 N 2.252383 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185740 6.622377 6.151592 0.000000 10 N 15.683313 14.239282 13.681938 7.618352 0.000000 11 C 1.354596 1.321116 2.090492 7.815106 15.415061 12 C 1.322301 2.200080 1.340816 7.197121 14.605408 13 C 3.609924 2.432668 1.452858 4.910645 12.367732 14 C 4.481523 2.872422 2.438884 3.779969 11.382658 15 C 4.929236 3.741252 3.288776 3.587585 10.943325 16 C 5.553546 4.228382 4.209033 3.992794 11.062626 17 C 6.158129 5.194221 5.153949 4.760659 11.236484 18 C 6.438845 5.870763 5.529522 5.005321 11.054730 19 C 5.688313 5.371768 4.760347 4.974289 11.293757 20 C 4.773338 4.274015 3.541521 4.482569 11.393534 21 C 5.782204 4.334895 3.762778 2.408300 9.953459 22 C 7.086925 5.395299 5.048080 1.301417 8.877358 23 C 9.194638 7.255790 7.183829 2.306760 7.768975 24 C 9.303126 7.567955 7.258061 1.376907 6.866135 25 C 10.630416 8.981428 8.587119 2.459075 5.390405 26 C 11.808299 10.040073 9.744807 3.736845 4.831879 27 C 13.042202 11.342393 10.981905 4.876309 3.509264 28 C 13.216863 11.692506 11.194070 5.074428 2.595252 29 C 12.183998 10.806018 10.209708 4.228685 3.510612 30 C 10.857540 9.432637 8.869877 2.845156 4.833406 31 C 14.575521 13.098796 12.564743 6.476460 1.159755 32 H 2.150321 2.100300 3.131171 8.566739 16.166445 33 H 2.149884 3.228152 2.129233 7.344540 14.527705 34 H 5.853236 4.203169 4.460224 4.106086 11.182212 35 H 7.479717 6.953215 6.611690 5.421391 10.748447 36 H 6.033220 4.881974 4.038734 2.569402 9.724419 37 H 10.054835 8.033799 8.076879 3.349518 7.731836 38 H 11.850971 9.952672 9.787215 4.090803 5.633325 39 H 13.952037 12.179345 11.880553 5.838949 3.490690 40 H 12.500488 11.281359 10.589245 4.861732 3.493136 41 H 10.081111 8.808326 8.150758 2.477889 5.650070 42 H 3.933006 3.307388 2.068199 4.962154 12.158609 43 H 4.154888 2.792892 2.084977 5.128257 12.475292 11 12 13 14 15 11 C 0.000000 12 C 2.091916 0.000000 13 C 3.480928 2.537592 0.000000 14 C 4.057803 3.615153 1.517752 0.000000 15 C 4.665107 4.126106 2.690406 1.569574 0.000000 16 C 5.054343 5.045660 3.894919 2.590706 1.480375 17 C 5.792050 5.752570 4.993735 3.828188 2.452385 18 C 6.371363 5.898967 5.311702 4.372462 2.813405 19 C 5.845629 4.983886 4.515358 3.891360 2.431944 20 C 4.893531 3.915327 3.184484 2.685753 1.470509 21 C 5.480907 4.795804 2.598837 1.469957 1.583597 22 C 6.613141 6.179084 3.885574 2.621547 2.680577 23 C 8.507391 8.409106 6.088374 4.795002 4.887526 24 C 8.799007 8.383132 6.045450 4.836618 4.720211 25 C 10.198399 9.654542 7.327737 6.190909 5.948827 26 C 11.285725 10.871177 8.492776 7.334806 7.188422 27 C 12.577080 12.064253 9.701489 8.585643 8.356004 28 C 12.885300 12.174749 9.894743 8.853121 8.477958 29 C 11.953512 11.108905 8.921463 7.939138 7.463903 30 C 10.589476 9.805608 7.594266 6.569984 6.133621 31 C 14.281618 13.511566 11.255753 10.248161 9.833287 32 H 1.080193 3.135938 4.463115 4.874479 5.434459 33 H 3.149948 1.079563 2.877019 4.063648 4.431927 34 H 5.117953 5.456233 4.160525 2.759681 2.220107 35 H 7.433657 6.950263 6.347362 5.370227 3.804043 36 H 5.954828 4.895096 2.757273 2.179013 2.211791 37 H 9.280667 9.332892 7.031744 5.736355 5.864535 38 H 11.217918 10.982655 8.579403 7.389059 7.384376 39 H 13.429652 12.999813 10.607484 9.477847 9.305249 40 H 12.378357 11.390196 9.314968 8.419298 7.845036 41 H 9.912707 9.000501 6.898001 5.947647 5.404819 42 H 4.145196 2.666200 1.086451 2.176197 2.903670 43 H 3.903801 3.175347 1.093047 2.120814 3.559832 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770730 2.379684 1.349504 0.000000 20 C 2.440750 2.731050 2.351354 1.335195 0.000000 21 C 2.639730 3.731193 4.051661 3.634791 2.644966 22 C 3.101221 4.133141 4.636574 4.574332 3.861514 23 C 4.748672 5.587708 6.304094 6.610837 6.126789 24 C 4.820552 5.534714 5.941959 6.128570 5.730780 25 C 6.057867 6.586034 6.798493 7.010457 6.774607 26 C 7.172716 7.701264 8.023700 8.331734 8.101799 27 C 8.361860 8.778570 8.965267 9.276257 9.148114 28 C 8.594779 8.893535 8.852108 9.084950 9.063405 29 C 7.698647 7.957000 7.766667 7.897309 7.906061 30 C 6.390124 6.753365 6.663734 6.770516 6.674767 31 C 9.951745 10.174286 10.047189 10.284299 10.336558 32 H 5.584062 6.248931 6.956145 6.584482 5.737104 33 H 5.523428 6.140220 6.039668 4.948827 3.931335 34 H 1.082030 2.111659 3.398284 3.852574 3.429414 35 H 3.306665 2.186948 1.088400 2.159650 3.326932 36 H 3.479168 4.384169 4.366730 3.691846 2.712024 37 H 5.576878 6.360722 7.164736 7.577314 7.136783 38 H 7.271044 7.890250 8.394266 8.754657 8.444480 39 H 9.246255 9.672888 9.930855 10.292174 10.155994 40 H 8.159394 8.314967 7.937938 7.993572 8.096840 41 H 5.799006 6.123524 5.879313 5.861269 5.784967 42 H 4.303936 5.246195 5.267678 4.263359 2.959866 43 H 4.681607 5.881412 6.294675 5.548310 4.218422 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367337 0.000000 25 C 4.863531 3.588525 2.540011 1.475884 0.000000 26 C 6.093394 4.721546 3.030113 2.508630 1.400381 27 C 7.278538 5.973939 4.411368 3.779825 2.421906 28 C 7.449891 6.309357 5.210813 4.270903 2.795154 29 C 6.489527 5.520480 4.950536 3.764978 2.421746 30 C 5.130025 4.135596 3.768220 2.485830 1.399849 31 C 8.828076 7.727499 6.622263 5.706385 4.230650 32 H 6.306792 7.326945 9.050530 9.462726 10.891022 33 H 5.012089 6.463547 8.798386 8.610881 9.787123 34 H 2.964107 3.082711 4.318824 4.694183 6.024030 35 H 4.879168 5.269207 6.686430 6.235480 6.899944 36 H 1.085153 2.128075 4.478494 3.909089 4.945393 37 H 4.932031 3.482942 1.080072 2.210753 2.943491 38 H 6.288630 4.841091 2.739100 2.738034 2.162194 39 H 8.220131 6.866028 5.073355 4.653928 3.404737 40 H 6.950227 6.156218 5.889917 4.632596 3.404626 41 H 4.479549 3.740988 4.033402 2.677372 2.146821 42 H 2.758498 4.154249 6.488565 6.216939 7.366950 43 H 3.075843 4.110076 6.089239 6.142248 7.427050 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454822 3.721375 32 H 11.920404 13.238147 13.615068 12.733323 11.359431 33 H 11.057762 12.182182 12.177401 11.042247 9.794376 34 H 6.994705 8.256871 8.663458 7.911153 6.583913 35 H 8.078663 8.898648 8.692874 7.617227 6.647136 36 H 6.249352 7.317711 7.317651 6.245764 4.958602 37 H 2.924281 4.254501 5.284134 5.303605 4.303880 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406543 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871012 3.393065 2.145382 1.083350 42 H 8.609849 9.729664 9.773495 8.703692 7.437297 43 H 8.496312 9.720423 9.999903 9.115205 7.800505 31 32 33 34 35 31 C 0.000000 32 H 15.024398 0.000000 33 H 13.466207 4.165299 0.000000 34 H 10.051804 5.513878 6.078232 0.000000 35 H 9.798146 7.985832 7.036844 4.190486 0.000000 36 H 8.635333 6.878197 4.878385 3.973537 5.126602 37 H 6.624218 9.745087 9.776410 5.020596 7.487373 38 H 4.583605 11.783139 11.263385 6.933069 8.520424 39 H 2.674758 14.053467 13.154459 9.060871 9.851729 40 H 2.675944 13.199974 11.229171 8.494782 7.711666 41 H 4.597454 10.727422 8.922394 6.146634 5.894128 42 H 11.081016 5.194391 2.573177 4.780669 6.249038 43 H 11.362449 4.810615 3.530604 4.759378 7.313346 36 37 38 39 40 36 H 0.000000 37 H 5.551039 0.000000 38 H 6.588338 2.281604 0.000000 39 H 8.308013 4.709001 2.455022 0.000000 40 H 6.576000 6.321246 4.955649 4.301348 0.000000 41 H 4.178327 4.774427 4.294951 4.954973 2.477011 42 H 2.494199 7.495635 8.824402 10.685740 8.980998 43 H 3.216652 6.968720 8.502616 10.573024 9.570542 41 42 43 41 H 0.000000 42 H 6.641702 0.000000 43 H 7.199770 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248787 0.0642525 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8944850642 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8603678894 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000034 -0.000010 0.000008 Rot= 1.000000 0.000000 0.000001 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2544. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1874 1805. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2544. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 2254 2163. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001446 -0.000000506 0.000000116 2 9 -0.000000023 -0.000002194 -0.000000036 3 9 -0.000001033 0.000001051 -0.000000173 4 8 0.000001436 0.000000738 -0.000000006 5 1 0.000001564 0.000000719 0.000000256 6 7 0.000000498 0.000002363 0.000000008 7 7 0.000001090 0.000000883 0.000000240 8 7 0.000000734 0.000001753 -0.000000099 9 7 0.000000155 -0.000000012 0.000000059 10 7 -0.000001473 -0.000001361 -0.000000053 11 6 0.000001193 0.000001500 0.000000824 12 6 -0.000000331 0.000001727 -0.000000555 13 6 0.000000186 0.000001853 -0.000000088 14 6 -0.000000042 0.000000262 0.000000461 15 6 0.000000149 0.000000625 -0.000000349 16 6 0.000000016 -0.000000799 0.000000068 17 6 -0.000000795 -0.000001741 -0.000000224 18 6 -0.000001264 -0.000001101 -0.000000208 19 6 -0.000001596 -0.000000181 -0.000000181 20 6 -0.000001692 -0.000000244 0.000000332 21 6 0.000000606 0.000000640 0.000000014 22 6 0.000000166 0.000000315 0.000000052 23 6 0.000001312 -0.000000639 -0.000000141 24 6 0.000000486 -0.000000490 0.000000091 25 6 -0.000000035 -0.000000667 -0.000000099 26 6 0.000000618 -0.000001046 -0.000000053 27 6 0.000000081 -0.000001170 0.000000078 28 6 -0.000000706 -0.000001071 -0.000000121 29 6 -0.000001131 -0.000000580 -0.000000165 30 6 -0.000000895 -0.000000518 -0.000000062 31 6 -0.000001100 -0.000001332 -0.000000226 32 1 0.000001516 0.000001100 0.000000224 33 1 -0.000000682 0.000002227 0.000000113 34 1 0.000000854 -0.000001052 -0.000000020 35 1 -0.000001904 -0.000001909 -0.000000247 36 1 -0.000000552 0.000000967 0.000000032 37 1 0.000001849 -0.000000915 0.000000086 38 1 0.000001309 -0.000000988 0.000000043 39 1 0.000000589 -0.000001361 -0.000000064 40 1 -0.000001893 -0.000000682 -0.000000123 41 1 -0.000001172 -0.000000313 -0.000000069 42 1 -0.000000281 0.000001986 0.000000072 43 1 0.000000747 0.000002163 0.000000192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002363 RMS 0.000000936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000526 RMS 0.000000123 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 23 33 41 44 96 DE= 3.05D-11 DEPred=-4.52D-11 R=-6.74D-01 Trust test=-6.74D-01 RLast= 1.82D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00182 0.00197 0.00294 0.00384 0.00842 Eigenvalues --- 0.01042 0.01284 0.01479 0.01590 0.01747 Eigenvalues --- 0.01838 0.01900 0.01944 0.02016 0.02049 Eigenvalues --- 0.02099 0.02131 0.02149 0.02156 0.02172 Eigenvalues --- 0.02202 0.02213 0.02231 0.02266 0.02417 Eigenvalues --- 0.02429 0.02523 0.02568 0.02589 0.02622 Eigenvalues --- 0.02781 0.03564 0.04282 0.05075 0.05416 Eigenvalues --- 0.05723 0.05876 0.06506 0.06832 0.07137 Eigenvalues --- 0.07397 0.08199 0.09227 0.09978 0.12108 Eigenvalues --- 0.12747 0.13923 0.15523 0.15782 0.15862 Eigenvalues --- 0.15928 0.15973 0.16002 0.16009 0.16130 Eigenvalues --- 0.16477 0.17443 0.18721 0.19345 0.20392 Eigenvalues --- 0.21956 0.22266 0.22851 0.23191 0.23687 Eigenvalues --- 0.23869 0.24156 0.24433 0.24761 0.24888 Eigenvalues --- 0.25074 0.25270 0.25956 0.26440 0.27644 Eigenvalues --- 0.29643 0.30095 0.30730 0.30847 0.32064 Eigenvalues --- 0.33184 0.34347 0.34420 0.34939 0.34966 Eigenvalues --- 0.35010 0.35264 0.35307 0.35386 0.35431 Eigenvalues --- 0.35435 0.35462 0.35557 0.35714 0.35845 Eigenvalues --- 0.36130 0.36360 0.36895 0.40240 0.42202 Eigenvalues --- 0.42511 0.43471 0.43775 0.45822 0.46465 Eigenvalues --- 0.46605 0.47993 0.48086 0.49118 0.49545 Eigenvalues --- 0.50572 0.50617 0.51587 0.52340 0.53777 Eigenvalues --- 0.54117 0.56333 0.56562 0.57897 0.60071 Eigenvalues --- 0.64041 0.69031 1.28415 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-2.23069881D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47392 0.52608 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004242 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24035 -0.00000 -0.00000 -0.00000 -0.00000 3.24035 R3 2.53644 -0.00000 -0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 -0.00000 -0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 -0.00000 -0.00000 -0.00000 -0.00000 2.60110 R7 2.55981 0.00000 0.00000 0.00000 0.00000 2.55982 R8 2.49879 -0.00000 -0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 -0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 -0.00000 -0.00000 -0.00000 -0.00000 2.49655 R11 2.53377 0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 0.00000 -0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 0.00000 0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R15 2.19162 0.00000 0.00000 0.00000 0.00000 2.19162 R16 2.04127 -0.00000 -0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 0.00000 0.00000 0.00000 0.00000 2.86814 R19 2.05309 -0.00000 -0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R21 2.96606 -0.00000 0.00000 -0.00000 0.00000 2.96607 R22 2.77782 -0.00000 -0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 0.00000 -0.00000 0.00000 -0.00000 2.79750 R24 2.77886 -0.00000 -0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 0.00000 0.00000 0.00000 0.00000 2.99257 R26 2.54414 -0.00000 0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 0.00000 -0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 0.00000 -0.00000 0.00000 0.00000 2.73954 R29 2.55019 0.00000 0.00000 0.00000 0.00000 2.55019 R30 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 0.00000 0.00000 0.00000 0.00000 2.52315 R32 2.79137 0.00000 -0.00000 0.00000 -0.00000 2.79137 R33 2.05064 -0.00000 -0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 -0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04104 -0.00000 -0.00000 -0.00000 -0.00000 2.04104 R36 2.78902 -0.00000 0.00000 -0.00000 0.00000 2.78902 R37 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R38 2.64533 0.00000 0.00000 0.00000 0.00000 2.64533 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04918 -0.00000 -0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 -0.00000 -0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 -0.00000 -0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 0.00000 -0.00000 0.00000 0.00000 2.64369 R44 2.71270 -0.00000 -0.00000 -0.00000 -0.00000 2.71270 R45 2.61928 -0.00000 -0.00000 -0.00000 -0.00000 2.61927 R46 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 -0.00000 -0.00000 -0.00000 -0.00000 2.04723 A1 1.55370 -0.00000 -0.00000 -0.00000 -0.00000 1.55370 A2 1.86579 -0.00000 0.00000 0.00000 0.00000 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D90 0.02200 -0.00000 -0.00000 -0.00000 -0.00000 0.02199 D91 0.00888 0.00000 -0.00000 0.00000 -0.00000 0.00888 D92 -3.12012 0.00000 -0.00000 0.00000 -0.00000 -3.12012 D93 3.13414 0.00000 0.00000 0.00000 0.00001 3.13415 D94 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D95 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D96 3.13567 -0.00000 0.00000 -0.00000 -0.00000 3.13567 D97 -0.00477 -0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14008 0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D99 3.12443 -0.00000 -0.00000 -0.00000 -0.00000 3.12443 D100 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13395 -0.00000 0.00000 -0.00000 0.00000 3.13395 D104 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D105 0.00330 0.00000 -0.00000 0.00000 -0.00000 0.00330 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D108 -0.00186 0.00000 -0.00000 0.00000 -0.00000 -0.00186 D109 0.00092 -0.00000 -0.00000 -0.00000 -0.00000 0.00092 D110 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D111 -3.13895 -0.00000 -0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 -0.00000 0.00000 0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-5.575750D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695333 5.257300 7.294703 2 9 0 -1.100820 8.022709 3.891090 3 9 0 3.912799 9.708372 3.997465 4 8 0 3.114897 5.640127 4.848020 5 1 0 3.295248 5.419607 3.912535 6 7 0 5.250483 7.453933 0.932533 7 7 0 4.383805 6.031068 2.448302 8 7 0 4.972022 7.081494 3.069399 9 7 0 2.056602 7.510306 8.469260 10 7 0 -0.504669 9.396291 15.391848 11 6 0 4.574664 6.304213 1.169900 12 6 0 5.477668 7.916536 2.150261 13 6 0 4.954542 7.172616 4.519291 14 6 0 3.552138 6.930086 5.046561 15 6 0 2.440568 8.033169 4.940798 16 6 0 1.079877 7.561390 4.598084 17 6 0 0.133645 8.438844 4.214351 18 6 0 0.374091 9.858639 4.381710 19 6 0 1.662527 10.257984 4.341458 20 6 0 2.679096 9.399449 4.452151 21 6 0 3.098876 7.552761 6.298599 22 6 0 2.318475 6.883467 7.359224 23 6 0 1.041616 5.476927 8.864630 24 6 0 1.332590 6.725906 9.338970 25 6 0 0.939179 7.282746 10.647936 26 6 0 0.403099 6.470681 11.655030 27 6 0 0.027922 7.009343 12.875153 28 6 0 0.191187 8.379812 13.107578 29 6 0 0.732368 9.200529 12.112242 30 6 0 1.102035 8.651027 10.894638 31 6 0 -0.193656 8.942258 14.370987 32 1 0 4.213515 5.650015 0.389891 33 1 0 5.989154 8.831469 2.408595 34 1 0 0.850598 6.506711 4.674724 35 1 0 -0.454791 10.488613 4.699044 36 1 0 3.738329 8.328379 6.707346 37 1 0 0.478333 4.686868 9.339051 38 1 0 0.285270 5.404482 11.496235 39 1 0 -0.384965 6.373620 13.649997 40 1 0 0.859418 10.261573 12.294663 41 1 0 1.521721 9.280156 10.118942 42 1 0 5.338654 8.148582 4.802705 43 1 0 5.601555 6.395936 4.935096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201013 0.000000 3 F 5.966655 5.290478 0.000000 4 O 2.854466 4.936059 4.232104 0.000000 5 H 3.745014 5.109013 4.333831 0.977900 0.000000 6 N 7.611931 7.029625 4.033076 4.814734 4.103882 7 N 5.595909 6.010772 4.017999 2.742555 1.924271 8 N 5.649563 6.200038 2.980562 2.947871 2.506854 9 N 2.566347 5.584936 5.317322 4.210812 5.164205 10 N 9.356015 11.597825 12.224704 11.763602 12.729022 11 C 6.848342 6.524510 4.474537 4.012542 3.153012 12 C 6.916854 6.805752 3.011918 4.247661 3.755426 13 C 4.689754 6.146927 2.790625 2.416792 2.488866 14 C 3.361559 4.917210 2.991580 1.376442 1.906189 15 C 3.715063 3.693701 2.421497 2.487966 2.935730 16 C 3.599913 2.338396 3.604958 2.809809 3.156752 17 C 4.695706 1.342226 3.992587 4.137900 4.382080 18 C 5.603885 2.405559 3.562678 5.052257 5.334631 19 C 5.807716 3.582649 2.341822 4.867297 5.124417 20 C 5.119110 4.061769 1.350629 3.805146 4.063247 21 C 2.869023 4.863578 3.256432 2.400543 3.206589 22 C 1.742666 5.001740 4.671550 2.913130 3.869966 23 C 1.714717 5.983906 7.059612 4.523083 5.441083 24 C 2.543111 6.105946 6.639598 4.952188 5.916472 25 C 3.989784 7.096768 7.678206 6.408664 7.374821 26 C 4.706869 8.059114 9.024353 7.374215 8.331597 27 C 6.082050 9.111221 10.059343 8.708560 9.671153 28 C 6.767722 9.313456 9.930239 9.180101 10.146272 29 C 6.299606 8.505009 8.730558 8.433375 9.386102 30 C 4.982862 7.368652 7.522591 7.048313 8.000127 31 C 8.198841 10.559202 11.183017 10.608369 11.574141 32 H 7.360155 6.791924 5.438316 4.591511 3.647646 33 H 7.421969 7.288321 2.757665 4.939313 4.599975 34 H 3.023060 2.592367 4.481784 2.430647 2.781913 35 H 6.223111 2.674103 4.491863 6.022680 6.354228 36 H 3.735015 5.607325 3.046027 3.327530 4.058109 37 H 2.446598 6.580413 8.095900 5.294292 6.157840 38 H 4.434277 8.161776 9.376246 7.229183 8.159210 39 H 6.779644 9.923114 11.079834 9.500623 10.453337 40 H 7.123278 8.914879 8.858480 9.049720 9.981882 41 H 4.918316 6.873502 6.585826 6.600806 7.521218 42 H 5.276680 6.504899 2.261508 3.352536 3.523524 43 H 4.703488 6.975541 3.834485 2.600442 2.705162 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185739 6.622382 6.151589 0.000000 10 N 15.683314 14.239286 13.681929 7.618351 0.000000 11 C 1.354596 1.321116 2.090491 7.815111 15.415069 12 C 1.322300 2.200080 1.340816 7.197115 14.605398 13 C 3.609925 2.432666 1.452858 4.910636 12.367708 14 C 4.481520 2.872429 2.438886 3.779968 11.382654 15 C 4.929232 3.741271 3.288780 3.587599 10.943353 16 C 5.553537 4.228402 4.209034 3.992820 11.062685 17 C 6.158118 5.194244 5.153951 4.760693 11.236573 18 C 6.438838 5.870789 5.529526 5.005355 11.054824 19 C 5.688313 5.371797 4.760355 4.974312 11.293820 20 C 4.773341 4.274042 3.541530 4.482580 11.393565 21 C 5.782202 4.334902 3.762779 2.408299 9.953457 22 C 7.086922 5.395305 5.048081 1.301417 8.877358 23 C 9.194634 7.255795 7.183831 2.306760 7.768976 24 C 9.303124 7.567960 7.258060 1.376907 6.866135 25 C 10.630415 8.981433 8.587115 2.459075 5.390405 26 C 11.808296 10.040075 9.744804 3.736846 4.831878 27 C 13.042200 11.342396 10.981900 4.876310 3.509263 28 C 13.216863 11.692511 11.194063 5.074427 2.595252 29 C 12.184000 10.806026 10.209700 4.228683 3.510613 30 C 10.857542 9.432645 8.869871 2.845154 4.833406 31 C 14.575521 13.098800 12.564734 6.476459 1.159756 32 H 2.150321 2.100299 3.131170 8.566747 16.166464 33 H 2.149884 3.228152 2.129233 7.344528 14.527684 34 H 5.853222 4.203182 4.460221 4.106111 11.182270 35 H 7.479709 6.953241 6.611694 5.421433 10.748568 36 H 6.033220 4.881980 4.038735 2.569394 9.724404 37 H 10.054831 8.033804 8.076881 3.349518 7.731837 38 H 11.850967 9.952672 9.787215 4.090806 5.633324 39 H 13.952034 12.179346 11.880549 5.838950 3.490690 40 H 12.500492 11.281369 10.589235 4.861730 3.493136 41 H 10.081114 8.808337 8.150751 2.477886 5.650070 42 H 3.933008 3.307388 2.068199 4.962145 12.158583 43 H 4.154892 2.792881 2.084976 5.128238 12.475246 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480927 2.537593 0.000000 14 C 4.057804 3.615148 1.517752 0.000000 15 C 4.665117 4.126096 2.690406 1.569575 0.000000 16 C 5.054352 5.045644 3.894918 2.590705 1.480374 17 C 5.792062 5.752552 4.993734 3.828187 2.452385 18 C 6.371379 5.898951 5.311702 4.372463 2.813405 19 C 5.845650 4.983876 4.515361 3.891362 2.431945 20 C 4.893551 3.915320 3.184486 2.685755 1.470508 21 C 5.480910 4.795799 2.598836 1.469956 1.583599 22 C 6.613142 6.179079 3.885573 2.621547 2.680579 23 C 8.507391 8.409102 6.088376 4.795002 4.887525 24 C 8.799010 8.383127 6.045445 4.836617 4.720220 25 C 10.198404 9.654535 7.327726 6.190907 5.948843 26 C 11.285726 10.871171 8.492769 7.334805 7.188433 27 C 12.577083 12.064246 9.701478 8.585641 8.356020 28 C 12.885307 12.174740 9.894724 8.853118 8.477982 29 C 11.953523 11.108895 8.921440 7.939135 7.463932 30 C 10.589486 9.805599 7.594246 6.569981 6.133648 31 C 14.281626 13.511556 11.255731 10.248157 9.833313 32 H 1.080193 3.135937 4.463113 4.874482 5.434474 33 H 3.149947 1.079563 2.877021 4.063639 4.431907 34 H 5.117955 5.456216 4.160522 2.759678 2.220106 35 H 7.433672 6.950247 6.347364 5.370229 3.804045 36 H 5.954831 4.895093 2.757272 2.179013 2.211792 37 H 9.280666 9.332888 7.031748 5.736356 5.864531 38 H 11.217915 10.982652 8.579403 7.389059 7.384380 39 H 13.429652 12.999806 10.607475 9.477845 9.305261 40 H 12.378372 11.390184 9.314940 8.419295 7.845072 41 H 9.912721 9.000491 6.897976 5.947644 5.404853 42 H 4.145196 2.666201 1.086451 2.176198 2.903669 43 H 3.903796 3.175355 1.093047 2.120814 3.559831 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770732 2.379686 1.349505 0.000000 20 C 2.440749 2.731049 2.351353 1.335195 0.000000 21 C 2.639732 3.731196 4.051665 3.634794 2.644965 22 C 3.101225 4.133147 4.636580 4.574335 3.861513 23 C 4.748670 5.587706 6.304091 6.610833 6.126784 24 C 4.820571 5.534740 5.941984 6.128586 5.730786 25 C 6.057900 6.586081 6.798540 7.010488 6.774621 26 C 7.172738 7.701297 8.023733 8.331756 8.101809 27 C 8.361892 8.778618 8.965316 9.276289 9.148130 28 C 8.594829 8.893609 8.852185 9.085001 9.063430 29 C 7.698708 7.957092 7.766762 7.897372 7.906093 30 C 6.390180 6.753446 6.663818 6.770571 6.674796 31 C 9.951800 10.174369 10.047276 10.284357 10.336586 32 H 5.584078 6.248952 6.956170 6.584512 5.737130 33 H 5.523401 6.140187 6.039635 4.948799 3.931312 34 H 1.082030 2.111659 3.398284 3.852576 3.429413 35 H 3.306665 2.186947 1.088400 2.159651 3.326932 36 H 3.479170 4.384173 4.366735 3.691850 2.712023 37 H 5.576872 6.360714 7.164727 7.577307 7.136775 38 H 7.271049 7.890258 8.394277 8.754665 8.444482 39 H 9.246280 9.672927 9.930895 10.292201 10.156006 40 H 8.159468 8.315077 7.938055 7.993651 8.096880 41 H 5.799074 6.123622 5.879416 5.861338 5.785003 42 H 4.303934 5.246192 5.267676 4.263360 2.959866 43 H 4.681606 5.881410 6.294674 5.548311 4.218423 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863531 3.588525 2.540011 1.475884 0.000000 26 C 6.093395 4.721547 3.030112 2.508630 1.400381 27 C 7.278538 5.973939 4.411368 3.779825 2.421907 28 C 7.449890 6.309357 5.210814 4.270903 2.795154 29 C 6.489525 5.520479 4.950538 3.764978 2.421746 30 C 5.130023 4.135596 3.768221 2.485830 1.399849 31 C 8.828075 7.727499 6.622264 5.706385 4.230650 32 H 6.306797 7.326949 9.050530 9.462732 10.891032 33 H 5.012079 6.463538 8.798379 8.610870 9.787111 34 H 2.964109 3.082717 4.318826 4.694204 6.024063 35 H 4.879175 5.269216 6.686429 6.235512 6.900004 36 H 1.085153 2.128074 4.478494 3.909085 4.945385 37 H 4.932031 3.482942 1.080072 2.210753 2.943491 38 H 6.288633 4.841093 2.739097 2.738034 2.162194 39 H 8.220132 6.866029 5.073354 4.653928 3.404737 40 H 6.950223 6.156216 5.889919 4.632596 3.404626 41 H 4.479545 3.740986 4.033404 2.677372 2.146821 42 H 2.758497 4.154249 6.488568 6.216933 7.366938 43 H 3.075839 4.110072 6.089241 6.142235 7.427026 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454822 3.721374 32 H 11.920407 13.238154 13.615083 12.733343 11.359449 33 H 11.057752 12.182170 12.177383 11.042226 9.794357 34 H 6.994728 8.256904 8.663507 7.911214 6.583969 35 H 8.078706 8.898712 8.692973 7.617349 6.647241 36 H 6.249350 7.317705 7.317638 6.245746 4.958585 37 H 2.924279 4.254501 5.284135 5.303608 4.303883 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406543 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871012 3.393065 2.145382 1.083350 42 H 8.609844 9.729653 9.773474 8.703665 7.437274 43 H 8.496295 9.720399 9.999865 9.115160 7.800465 31 32 33 34 35 31 C 0.000000 32 H 15.024415 0.000000 33 H 13.466188 4.165298 0.000000 34 H 10.051859 5.513885 6.078206 0.000000 35 H 9.798259 7.985857 7.036811 4.190486 0.000000 36 H 8.635319 6.878203 4.878378 3.973539 5.126611 37 H 6.624220 9.745086 9.776404 5.020593 7.487365 38 H 4.583604 11.783135 11.263380 6.933074 8.520439 39 H 2.674757 14.053470 13.154449 9.060897 9.851781 40 H 2.675944 13.200000 11.229146 8.494853 7.711816 41 H 4.597454 10.727446 8.922372 6.146699 5.894256 42 H 11.080992 5.194391 2.573179 4.780665 6.249039 43 H 11.362405 4.810607 3.530617 4.759375 7.313347 36 37 38 39 40 36 H 0.000000 37 H 5.551039 0.000000 38 H 6.588341 2.281597 0.000000 39 H 8.308010 4.708999 2.455022 0.000000 40 H 6.575977 6.321249 4.955649 4.301348 0.000000 41 H 4.178302 4.774430 4.294951 4.954973 2.477011 42 H 2.494198 7.495640 8.824405 10.685732 8.980964 43 H 3.216647 6.968725 8.502612 10.573004 9.570487 41 42 43 41 H 0.000000 42 H 6.641672 0.000000 43 H 7.199724 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248769 0.0642522 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8932067865 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8590896497 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000026 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3214 3171. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1886 5. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001514 -0.000000302 0.000000083 2 9 -0.000000180 -0.000002292 -0.000000142 3 9 -0.000001374 0.000001007 0.000000032 4 8 0.000001348 0.000000499 0.000000117 5 1 0.000001529 0.000000643 0.000000137 6 7 0.000000278 0.000001799 0.000000069 7 7 0.000001176 0.000001284 0.000000146 8 7 0.000000459 0.000001661 0.000000106 9 7 -0.000000011 -0.000000010 0.000000037 10 7 -0.000001447 -0.000001416 -0.000000187 11 6 0.000001072 0.000001349 0.000000187 12 6 -0.000000099 0.000001950 0.000000092 13 6 0.000000313 0.000001733 0.000000100 14 6 0.000000516 0.000000879 0.000000047 15 6 -0.000000155 0.000000147 -0.000000011 16 6 0.000000069 -0.000000815 -0.000000022 17 6 -0.000000518 -0.000001460 -0.000000099 18 6 -0.000001365 -0.000001280 -0.000000192 19 6 -0.000001590 -0.000000514 -0.000000117 20 6 -0.000001129 0.000000314 -0.000000110 21 6 0.000000022 0.000000597 0.000000050 22 6 0.000000464 0.000000099 0.000000018 23 6 0.000001352 -0.000000618 0.000000038 24 6 0.000000474 -0.000000460 0.000000031 25 6 0.000000084 -0.000000630 -0.000000034 26 6 0.000000585 -0.000000940 -0.000000051 27 6 0.000000184 -0.000001187 -0.000000050 28 6 -0.000000701 -0.000001077 -0.000000141 29 6 -0.000001203 -0.000000700 -0.000000146 30 6 -0.000000826 -0.000000584 -0.000000092 31 6 -0.000001176 -0.000001178 -0.000000008 32 1 0.000001484 0.000001079 0.000000137 33 1 -0.000000665 0.000002344 0.000000073 34 1 0.000000775 -0.000000998 -0.000000002 35 1 -0.000001868 -0.000001798 -0.000000201 36 1 -0.000000498 0.000001037 0.000000012 37 1 0.000001838 -0.000001006 0.000000064 38 1 0.000001295 -0.000001047 0.000000035 39 1 0.000000582 -0.000001395 -0.000000017 40 1 -0.000001941 -0.000000619 -0.000000144 41 1 -0.000001219 -0.000000284 -0.000000093 42 1 -0.000000300 0.000002015 0.000000074 43 1 0.000000853 0.000002176 0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002344 RMS 0.000000917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000024 Search for a local minimum. Step number 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 33 44 97 DE= -1.55D-11 DEPred=-5.58D-11 R= 2.77D-01 Trust test= 2.77D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00191 0.00200 0.00296 0.00377 0.00813 Eigenvalues --- 0.01064 0.01286 0.01483 0.01588 0.01740 Eigenvalues --- 0.01846 0.01893 0.01960 0.02004 0.02049 Eigenvalues --- 0.02099 0.02121 0.02150 0.02157 0.02171 Eigenvalues --- 0.02202 0.02212 0.02228 0.02266 0.02421 Eigenvalues --- 0.02431 0.02524 0.02566 0.02589 0.02638 Eigenvalues --- 0.02796 0.03588 0.04182 0.05081 0.05396 Eigenvalues --- 0.05718 0.05861 0.06506 0.06838 0.07198 Eigenvalues --- 0.07417 0.08201 0.09224 0.09943 0.12056 Eigenvalues --- 0.12762 0.14073 0.15505 0.15788 0.15871 Eigenvalues --- 0.15935 0.15974 0.16002 0.16008 0.16137 Eigenvalues --- 0.16476 0.17425 0.18821 0.19390 0.20385 Eigenvalues --- 0.21967 0.22274 0.22870 0.23260 0.23714 Eigenvalues --- 0.23871 0.24172 0.24435 0.24742 0.24896 Eigenvalues --- 0.25082 0.25293 0.25956 0.26533 0.27610 Eigenvalues --- 0.29642 0.30134 0.30729 0.30951 0.32082 Eigenvalues --- 0.33198 0.34331 0.34409 0.34880 0.34955 Eigenvalues --- 0.35002 0.35270 0.35307 0.35387 0.35431 Eigenvalues --- 0.35435 0.35468 0.35560 0.35708 0.35834 Eigenvalues --- 0.36128 0.36372 0.36722 0.40206 0.42189 Eigenvalues --- 0.42513 0.43475 0.43914 0.45827 0.46542 Eigenvalues --- 0.46596 0.47981 0.48053 0.49074 0.49479 Eigenvalues --- 0.50613 0.50790 0.51572 0.52347 0.53778 Eigenvalues --- 0.54091 0.56310 0.56617 0.57883 0.60046 Eigenvalues --- 0.64033 0.68752 1.28430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-1.06756937D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90690179D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002779 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 0.00000 -0.00000 -0.00000 3.29316 R2 3.24035 -0.00000 0.00000 -0.00000 -0.00000 3.24035 R3 2.53644 0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 -0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 -0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 0.00000 0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 -0.00000 0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 -0.00000 0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 -0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 -0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R14 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 -0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 0.00000 0.00000 0.00000 0.00000 2.04127 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 -0.00000 0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 0.00000 0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R21 2.96607 -0.00000 0.00000 0.00000 0.00000 2.96607 R22 2.77781 -0.00000 0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 0.00000 0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 -0.00000 0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 0.00000 0.00000 0.00000 0.00000 2.99257 R26 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R27 2.04474 0.00000 0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 0.00000 0.00000 -0.00000 -0.00000 2.73954 R29 2.55019 0.00000 0.00000 0.00000 0.00000 2.55019 R30 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R31 2.52315 -0.00000 0.00000 0.00000 0.00000 2.52315 R32 2.79137 -0.00000 0.00000 -0.00000 -0.00000 2.79137 R33 2.05064 -0.00000 0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 -0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04104 -0.00000 0.00000 0.00000 0.00000 2.04104 R36 2.78902 -0.00000 0.00000 0.00000 0.00000 2.78902 R37 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R38 2.64533 -0.00000 0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R41 2.64485 0.00000 0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R43 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R44 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R47 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.55370 -0.00000 0.00000 -0.00000 -0.00000 1.55370 A2 1.86579 -0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79392 -0.00000 0.00000 -0.00000 -0.00000 1.79392 A4 1.79324 -0.00000 0.00000 -0.00000 -0.00000 1.79324 A5 1.90961 0.00000 0.00000 0.00000 0.00000 1.90961 A6 2.09550 -0.00000 0.00000 -0.00000 -0.00000 2.09550 A7 2.27783 0.00000 0.00000 0.00000 0.00000 2.27783 A8 1.94999 0.00000 0.00000 0.00000 0.00000 1.94999 A9 2.00108 0.00000 0.00000 0.00000 0.00000 2.00108 A10 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A11 2.12379 -0.00000 0.00000 0.00000 0.00000 2.12379 A12 1.92690 0.00000 0.00000 0.00000 0.00000 1.92690 A13 2.21214 -0.00000 0.00000 -0.00000 -0.00000 2.21214 A14 2.14415 -0.00000 0.00000 0.00000 0.00000 2.14415 A15 1.92601 -0.00000 0.00000 -0.00000 -0.00000 1.92601 A16 1.88853 0.00000 0.00000 0.00000 0.00000 1.88853 A17 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A18 1.96016 -0.00000 0.00000 0.00000 0.00000 1.96016 A19 1.87680 0.00000 0.00000 -0.00000 -0.00000 1.87680 A20 1.90688 0.00000 0.00000 0.00000 0.00000 1.90688 A21 1.97487 -0.00000 0.00000 -0.00000 -0.00000 1.97487 A22 2.00860 0.00000 0.00000 -0.00000 -0.00000 2.00860 A23 2.00633 0.00000 0.00000 -0.00000 -0.00000 2.00633 A24 2.11608 -0.00000 0.00000 0.00000 0.00000 2.11608 A25 2.10962 -0.00000 0.00000 0.00000 0.00000 2.10962 A26 2.02926 -0.00000 0.00000 -0.00000 -0.00000 2.02926 A27 2.16578 0.00000 0.00000 -0.00000 -0.00000 2.16578 A28 1.94794 0.00000 0.00000 0.00000 0.00000 1.94794 A29 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A30 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A31 2.09936 -0.00000 0.00000 0.00000 0.00000 2.09936 A32 2.08174 0.00000 0.00000 0.00000 0.00000 2.08174 A33 2.10196 0.00000 0.00000 -0.00000 -0.00000 2.10196 A34 2.10946 -0.00000 0.00000 -0.00000 -0.00000 2.10946 A35 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A36 2.08154 -0.00000 0.00000 0.00000 0.00000 2.08154 A37 2.03166 0.00000 0.00000 0.00000 0.00000 2.03166 A38 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 A39 2.17064 -0.00000 0.00000 -0.00000 -0.00000 2.17064 A40 2.13431 0.00000 0.00000 -0.00000 -0.00000 2.13431 A41 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 A42 2.11820 0.00000 0.00000 -0.00000 -0.00000 2.11820 A43 2.09610 0.00000 0.00000 0.00000 0.00000 2.09610 A44 2.19267 0.00000 0.00000 0.00000 0.00000 2.19267 A45 2.02851 0.00000 0.00000 -0.00000 -0.00000 2.02851 A46 2.13351 0.00000 0.00000 0.00000 0.00000 2.13351 A47 1.92954 -0.00000 0.00000 -0.00000 -0.00000 1.92954 A48 1.94413 -0.00000 0.00000 -0.00000 -0.00000 1.94413 A49 1.99225 -0.00000 0.00000 -0.00000 -0.00000 1.99225 A50 2.19586 -0.00000 0.00000 0.00000 0.00000 2.19586 A51 2.09498 0.00000 0.00000 -0.00000 -0.00000 2.09498 A52 1.93209 0.00000 0.00000 0.00000 0.00000 1.93209 A53 2.10284 -0.00000 0.00000 -0.00000 -0.00000 2.10284 A54 2.24820 -0.00000 0.00000 0.00000 0.00000 2.24820 A55 1.99670 -0.00000 0.00000 -0.00000 -0.00000 1.99670 A56 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A57 2.20879 0.00000 0.00000 0.00000 0.00000 2.20879 A58 2.11891 -0.00000 0.00000 0.00000 0.00000 2.11891 A59 2.08757 0.00000 0.00000 0.00000 0.00000 2.08757 A60 2.07671 0.00000 0.00000 -0.00000 -0.00000 2.07671 A61 2.10775 0.00000 0.00000 0.00000 0.00000 2.10775 A62 2.10186 -0.00000 0.00000 0.00000 0.00000 2.10186 A63 2.07351 -0.00000 0.00000 -0.00000 -0.00000 2.07351 A64 2.08904 -0.00000 0.00000 0.00000 0.00000 2.08904 A65 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A66 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A67 2.09603 -0.00000 0.00000 -0.00000 -0.00000 2.09603 A68 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A69 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A70 2.08932 -0.00000 0.00000 0.00000 0.00000 2.08932 A71 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A72 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A73 2.10749 0.00000 0.00000 0.00000 0.00000 2.10749 A74 2.07889 -0.00000 0.00000 -0.00000 -0.00000 2.07889 A75 2.09681 -0.00000 0.00000 -0.00000 -0.00000 2.09681 A76 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 A77 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00773 -0.00000 0.00000 0.00000 0.00000 0.00773 D2 3.13443 -0.00000 0.00000 0.00000 0.00000 3.13443 D3 -0.00873 -0.00000 0.00000 -0.00000 -0.00000 -0.00873 D4 3.12197 0.00000 0.00000 0.00000 0.00000 3.12197 D5 -0.84940 0.00000 0.00000 0.00000 0.00000 -0.84940 D6 1.68805 -0.00000 0.00000 -0.00000 -0.00000 1.68805 D7 2.91111 0.00000 0.00000 -0.00000 -0.00000 2.91111 D8 -0.00816 0.00000 0.00000 0.00000 0.00000 -0.00816 D9 3.13412 -0.00000 0.00000 0.00000 0.00000 3.13412 D10 0.00732 -0.00000 0.00000 -0.00000 -0.00000 0.00732 D11 -3.13052 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D12 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 D13 3.11971 0.00000 0.00000 -0.00000 -0.00000 3.11970 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13673 0.00000 0.00000 0.00000 0.00000 -3.13673 D16 -0.00450 -0.00000 0.00000 0.00000 0.00000 -0.00450 D17 3.13350 -0.00000 0.00000 0.00000 0.00000 3.13351 D18 -3.12184 -0.00000 0.00000 0.00000 0.00000 -3.12184 D19 0.01617 -0.00000 0.00000 0.00000 0.00000 0.01617 D20 -0.84255 -0.00000 0.00000 -0.00000 -0.00000 -0.84255 D21 -2.99356 -0.00000 0.00000 -0.00000 -0.00000 -2.99357 D22 1.21628 -0.00000 0.00000 -0.00000 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-2.58470 D41 2.44944 -0.00000 0.00000 -0.00001 -0.00001 2.44943 D42 -0.10031 -0.00000 0.00000 -0.00000 -0.00000 -0.10031 D43 0.07799 0.00000 0.00000 0.00000 0.00000 0.07800 D44 2.67106 -0.00000 0.00000 0.00000 0.00000 2.67106 D45 -2.39296 0.00000 0.00000 0.00000 0.00000 -2.39295 D46 0.20010 -0.00000 0.00000 0.00000 0.00000 0.20011 D47 -2.89970 0.00000 0.00000 0.00001 0.00001 -2.89969 D48 0.25883 0.00000 0.00000 0.00001 0.00001 0.25883 D49 -0.27818 0.00000 0.00000 0.00000 0.00000 -0.27818 D50 2.88034 -0.00000 0.00000 0.00000 0.00000 2.88034 D51 2.27672 0.00000 0.00000 0.00001 0.00001 2.27672 D52 -0.84795 0.00000 0.00000 0.00001 0.00001 -0.84794 D53 0.06504 -0.00000 0.00000 -0.00001 -0.00001 0.06503 D54 3.09162 -0.00000 0.00000 -0.00001 -0.00001 3.09161 D55 -2.50837 -0.00000 0.00000 -0.00001 -0.00001 -2.50838 D56 0.51820 -0.00000 0.00000 -0.00000 -0.00000 0.51820 D57 1.22661 -0.00000 0.00000 -0.00001 -0.00001 1.22660 D58 -2.02999 -0.00000 0.00000 -0.00001 -0.00001 -2.03000 D59 -0.22248 0.00000 0.00000 -0.00000 -0.00000 -0.22249 D60 -2.56453 -0.00000 0.00000 -0.00000 -0.00000 -2.56454 D61 2.28300 0.00000 0.00000 0.00000 0.00000 2.28300 D62 -0.05905 -0.00000 0.00000 0.00000 0.00000 -0.05905 D63 3.13257 -0.00000 0.00000 -0.00000 -0.00000 3.13257 D64 -0.20337 -0.00000 0.00000 -0.00000 -0.00000 -0.20337 D65 -0.02615 -0.00000 0.00000 0.00000 0.00000 -0.02615 D66 2.92110 0.00000 0.00000 0.00000 0.00000 2.92110 D67 -2.83580 0.00000 0.00000 -0.00000 -0.00000 -2.83580 D68 0.48865 0.00000 0.00000 -0.00000 -0.00000 0.48865 D69 0.49639 -0.00000 0.00000 -0.00000 -0.00000 0.49639 D70 -2.46235 -0.00000 0.00000 -0.00000 -0.00000 -2.46235 D71 -0.26150 0.00000 0.00000 0.00000 0.00000 -0.26150 D72 2.68490 0.00000 0.00000 0.00000 0.00000 2.68490 D73 2.76702 -0.00000 0.00000 0.00000 0.00000 2.76702 D74 -0.25585 -0.00000 0.00000 0.00000 0.00000 -0.25585 D75 -0.07123 -0.00000 0.00000 -0.00002 -0.00002 -0.07125 D76 3.05466 -0.00000 0.00000 -0.00002 -0.00002 3.05464 D77 1.26043 -0.00000 0.00000 -0.00002 -0.00002 1.26042 D78 -1.89686 -0.00000 0.00000 -0.00002 -0.00002 -1.89688 D79 -2.68649 -0.00000 0.00000 -0.00002 -0.00002 -2.68651 D80 0.43940 -0.00000 0.00000 -0.00002 -0.00002 0.43938 D81 0.00837 0.00000 0.00000 0.00000 0.00000 0.00837 D82 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D83 -3.12118 -0.00000 0.00000 -0.00000 -0.00000 -3.12118 D84 0.01010 0.00000 0.00000 0.00000 0.00000 0.01011 D85 -2.95281 0.00000 0.00000 -0.00001 -0.00001 -2.95282 D86 0.18931 -0.00000 0.00000 -0.00001 -0.00001 0.18930 D87 0.19952 -0.00000 0.00000 -0.00001 -0.00001 0.19951 D88 -2.94154 -0.00000 0.00000 -0.00001 -0.00001 -2.94156 D89 -3.13219 -0.00000 0.00000 -0.00000 -0.00000 -3.13219 D90 0.02199 -0.00000 0.00000 -0.00000 -0.00000 0.02199 D91 0.00888 -0.00000 0.00000 -0.00000 -0.00000 0.00888 D92 -3.12012 0.00000 0.00000 -0.00000 -0.00000 -3.12012 D93 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D94 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D95 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D96 3.13567 -0.00000 0.00000 0.00000 0.00000 3.13567 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D99 3.12443 -0.00000 0.00000 -0.00000 -0.00000 3.12443 D100 -0.01088 -0.00000 0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13395 -0.00000 0.00000 0.00000 0.00000 3.13395 D104 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D105 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D110 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D111 -3.13895 -0.00000 0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 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 0.000028 0.000004 NO Predicted change in Energy=-5.139685D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695298 5.257316 7.294693 2 9 0 -1.100816 8.022683 3.891028 3 9 0 3.912793 9.708379 3.997475 4 8 0 3.114896 5.640132 4.848027 5 1 0 3.295256 5.419608 3.912545 6 7 0 5.250498 7.453934 0.932548 7 7 0 4.383823 6.031067 2.448317 8 7 0 4.972028 7.081498 3.069414 9 7 0 2.056588 7.510312 8.469261 10 7 0 -0.504612 9.396274 15.391881 11 6 0 4.574687 6.304209 1.169915 12 6 0 5.477672 7.916542 2.150276 13 6 0 4.954538 7.172626 4.519305 14 6 0 3.552131 6.930093 5.046566 15 6 0 2.440556 8.033171 4.940788 16 6 0 1.079872 7.561382 4.598059 17 6 0 0.133641 8.438828 4.214305 18 6 0 0.374077 9.858626 4.381656 19 6 0 1.662511 10.257979 4.341423 20 6 0 2.679083 9.399450 4.452139 21 6 0 3.098855 7.552771 6.298597 22 6 0 2.318452 6.883477 7.359220 23 6 0 1.041587 5.476940 8.864623 24 6 0 1.332573 6.725913 9.338970 25 6 0 0.939175 7.282748 10.647942 26 6 0 0.403085 6.470683 11.655030 27 6 0 0.027923 7.009340 12.875160 28 6 0 0.191213 8.379804 13.107598 29 6 0 0.732405 9.200521 12.112266 30 6 0 1.102056 8.651024 10.894656 31 6 0 -0.193613 8.942245 14.371014 32 1 0 4.213547 5.650006 0.389906 33 1 0 5.989150 8.831479 2.408610 34 1 0 0.850598 6.506703 4.674703 35 1 0 -0.454814 10.488598 4.698971 36 1 0 3.738301 8.328394 6.707346 37 1 0 0.478301 4.686882 9.339042 38 1 0 0.285236 5.404488 11.496226 39 1 0 -0.384972 6.373617 13.649999 40 1 0 0.859474 10.261560 12.294697 41 1 0 1.521751 9.280153 10.118964 42 1 0 5.338645 8.148594 4.802719 43 1 0 5.601550 6.395949 4.935118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201005 0.000000 3 F 5.966648 5.290480 0.000000 4 O 2.854467 4.936054 4.232105 0.000000 5 H 3.745014 5.109003 4.333834 0.977900 0.000000 6 N 7.611929 7.029599 4.033083 4.814733 4.103880 7 N 5.595910 6.010758 4.018008 2.742556 1.924272 8 N 5.649565 6.200026 2.980567 2.947871 2.506854 9 N 2.566346 5.584975 5.317317 4.210811 5.164204 10 N 9.356016 11.597924 12.224703 11.763601 12.729023 11 C 6.848340 6.524487 4.474547 4.012542 3.153011 12 C 6.916854 6.805732 3.011921 4.247660 3.755424 13 C 4.689759 6.146922 2.790624 2.416791 2.488865 14 C 3.361561 4.917208 2.991578 1.376442 1.906189 15 C 3.715057 3.693701 2.421496 2.487966 2.935729 16 C 3.599904 2.338396 3.604960 2.809806 3.156747 17 C 4.695699 1.342226 3.992588 4.137896 4.382072 18 C 5.603880 2.405558 3.562679 5.052255 5.334626 19 C 5.807711 3.582650 2.341822 4.867297 5.124414 20 C 5.119103 4.061769 1.350629 3.805146 4.063247 21 C 2.869023 4.863584 3.256424 2.400542 3.206588 22 C 1.742666 5.001755 4.671544 2.913129 3.869966 23 C 1.714717 5.983925 7.059605 4.523084 5.441084 24 C 2.543111 6.105987 6.639593 4.952188 5.916473 25 C 3.989784 7.096827 7.678202 6.408663 7.374821 26 C 4.706869 8.059166 9.024348 7.374213 8.331596 27 C 6.082050 9.111287 10.059339 8.708559 9.671152 28 C 6.767722 9.313541 9.930236 9.180100 10.146272 29 C 6.299607 8.505103 8.730557 8.433375 9.386104 30 C 4.982863 7.368736 7.522589 7.048313 8.000129 31 C 8.198841 10.559295 11.183015 10.608367 11.574142 32 H 7.360154 6.791900 5.438327 4.591511 3.647646 33 H 7.421969 7.288302 2.757663 4.939311 4.599973 34 H 3.023051 2.592366 4.481786 2.430645 2.781908 35 H 6.223107 2.674103 4.491863 6.022680 6.354223 36 H 3.735018 5.607331 3.046014 3.327530 4.058108 37 H 2.446598 6.580429 8.095894 5.294293 6.157840 38 H 4.434277 8.161809 9.376241 7.229181 8.159208 39 H 6.779644 9.923174 11.079830 9.500621 10.453336 40 H 7.123279 8.914985 8.858479 9.049720 9.981884 41 H 4.918317 6.873592 6.585824 6.600806 7.521221 42 H 5.276685 6.504898 2.261504 3.352535 3.523523 43 H 4.703497 6.975536 3.834483 2.600440 2.705160 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185737 6.622383 6.151587 0.000000 10 N 15.683313 14.239286 13.681921 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815111 15.415072 12 C 1.322300 2.200080 1.340816 7.197111 14.605390 13 C 3.609925 2.432666 1.452858 4.910631 12.367693 14 C 4.481518 2.872430 2.438885 3.779966 11.382652 15 C 4.929227 3.741272 3.288780 3.587608 10.943372 16 C 5.553525 4.228397 4.209029 3.992842 11.062731 17 C 6.158098 5.194234 5.153941 4.760727 11.236649 18 C 6.438817 5.870781 5.529518 5.005391 11.054905 19 C 5.688299 5.371794 4.760351 4.974336 11.293874 20 C 4.773336 4.274044 3.541529 4.482589 11.393589 21 C 5.782199 4.334903 3.762779 2.408299 9.953456 22 C 7.086920 5.395306 5.048081 1.301417 8.877357 23 C 9.194632 7.255796 7.183831 2.306760 7.768977 24 C 9.303122 7.567961 7.258058 1.376907 6.866135 25 C 10.630414 8.981433 8.587112 2.459074 5.390405 26 C 11.808294 10.040074 9.744801 3.736847 4.831879 27 C 13.042198 11.342395 10.981896 4.876310 3.509264 28 C 13.216862 11.692510 11.194057 5.074427 2.595252 29 C 12.184000 10.806026 10.209694 4.228683 3.510613 30 C 10.857541 9.432646 8.869865 2.845153 4.833406 31 C 14.575520 13.098800 12.564728 6.476459 1.159755 32 H 2.150321 2.100299 3.131170 8.566749 16.166471 33 H 2.149884 3.228152 2.129233 7.344523 14.527673 34 H 5.853212 4.203177 4.460216 4.106132 11.182313 35 H 7.479687 6.953232 6.611687 5.421477 10.748673 36 H 6.033218 4.881981 4.038735 2.569389 9.724394 37 H 10.054829 8.033805 8.076881 3.349518 7.731840 38 H 11.850964 9.952671 9.787213 4.090807 5.633324 39 H 13.952031 12.179344 11.880544 5.838950 3.490690 40 H 12.500492 11.281370 10.589228 4.861729 3.493136 41 H 10.081115 8.808339 8.150745 2.477884 5.650070 42 H 3.933008 3.307388 2.068199 4.962140 12.158565 43 H 4.154893 2.792879 2.084976 5.128228 12.475218 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057803 3.615146 1.517752 0.000000 15 C 4.665116 4.126092 2.690407 1.569575 0.000000 16 C 5.054343 5.045634 3.894916 2.590704 1.480374 17 C 5.792045 5.752535 4.993730 3.828186 2.452385 18 C 6.371364 5.898934 5.311701 4.372463 2.813406 19 C 5.845641 4.983864 4.515361 3.891363 2.431946 20 C 4.893549 3.915315 3.184486 2.685755 1.470507 21 C 5.480909 4.795797 2.598837 1.469956 1.583599 22 C 6.613142 6.179077 3.885572 2.621547 2.680582 23 C 8.507391 8.409100 6.088376 4.795003 4.887526 24 C 8.799011 8.383123 6.045440 4.836617 4.720228 25 C 10.198405 9.654531 7.327718 6.190906 5.948855 26 C 11.285726 10.871168 8.492762 7.334804 7.188442 27 C 12.577083 12.064241 9.701469 8.585640 8.356032 28 C 12.885309 12.174734 9.894711 8.853116 8.477999 29 C 11.953527 11.108889 8.921425 7.939133 7.463952 30 C 10.589489 9.805593 7.594233 6.569980 6.133667 31 C 14.281628 13.511549 11.255717 10.248155 9.833332 32 H 1.080193 3.135937 4.463113 4.874481 5.434473 33 H 3.149947 1.079563 2.877021 4.063637 4.431901 34 H 5.117946 5.456207 4.160520 2.759677 2.220106 35 H 7.433654 6.950231 6.347365 5.370231 3.804046 36 H 5.954830 4.895091 2.757273 2.179012 2.211792 37 H 9.280666 9.332887 7.031749 5.736356 5.864531 38 H 11.217913 10.982649 8.579401 7.389059 7.384385 39 H 13.429651 12.999802 10.607467 9.477843 9.305272 40 H 12.378376 11.390177 9.314923 8.419292 7.845095 41 H 9.912725 9.000485 6.897962 5.947642 5.404874 42 H 4.145196 2.666201 1.086451 2.176198 2.903671 43 H 3.903795 3.175357 1.093047 2.120813 3.559833 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770733 2.379687 1.349505 0.000000 20 C 2.440750 2.731049 2.351353 1.335196 0.000000 21 C 2.639734 3.731201 4.051672 3.634798 2.644964 22 C 3.101233 4.133160 4.636593 4.574344 3.861514 23 C 4.748677 5.587720 6.304105 6.610841 6.126785 24 C 4.820592 5.534773 5.942017 6.128607 5.730794 25 C 6.057930 6.586129 6.798590 7.010520 6.774635 26 C 7.172761 7.701337 8.023775 8.331783 8.101819 27 C 8.361922 8.778668 8.965370 9.276324 9.148144 28 C 8.594869 8.893675 8.852255 9.085047 9.063450 29 C 7.698755 7.957166 7.766843 7.897425 7.906116 30 C 6.390223 6.753514 6.663890 6.770619 6.674817 31 C 9.951843 10.174441 10.047353 10.284408 10.336609 32 H 5.584069 6.248935 6.956154 6.584503 5.737129 33 H 5.523391 6.140171 6.039618 4.948785 3.931304 34 H 1.082030 2.111658 3.398284 3.852577 3.429413 35 H 3.306665 2.186947 1.088400 2.159651 3.326932 36 H 3.479172 4.384178 4.366743 3.691854 2.712021 37 H 5.576878 6.360725 7.164739 7.577313 7.136775 38 H 7.271062 7.890284 8.394304 8.754682 8.444488 39 H 9.246306 9.672972 9.930943 10.292232 10.156019 40 H 8.159520 8.315162 7.938148 7.993713 8.096908 41 H 5.799122 6.123697 5.879497 5.861393 5.785028 42 H 4.303934 5.246192 5.267679 4.263362 2.959868 43 H 4.681603 5.881407 6.294674 5.548312 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540011 1.475884 0.000000 26 C 6.093395 4.721547 3.030112 2.508630 1.400381 27 C 7.278538 5.973939 4.411368 3.779826 2.421907 28 C 7.449889 6.309357 5.210815 4.270903 2.795154 29 C 6.489523 5.520479 4.950539 3.764978 2.421746 30 C 5.130021 4.135595 3.768222 2.485830 1.399849 31 C 8.828074 7.727499 6.622265 5.706386 4.230650 32 H 6.306797 7.326948 9.050531 9.462733 10.891035 33 H 5.012076 6.463535 8.798376 8.610866 9.787104 34 H 2.964110 3.082724 4.318833 4.694224 6.024091 35 H 4.879184 5.269234 6.686448 6.235554 6.900068 36 H 1.085153 2.128073 4.478494 3.909081 4.945379 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288634 4.841094 2.739096 2.738034 2.162194 39 H 8.220132 6.866029 5.073354 4.653928 3.404737 40 H 6.950221 6.156216 5.889921 4.632596 3.404626 41 H 4.479543 3.740985 4.033406 2.677372 2.146821 42 H 2.758499 4.154249 6.488568 6.216929 7.366930 43 H 3.075841 4.110071 6.089241 6.142227 7.427012 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920409 13.238157 13.615089 12.733351 11.359457 33 H 11.057747 12.182163 12.177373 11.042215 9.794347 34 H 6.994750 8.256932 8.663545 7.911256 6.584008 35 H 8.078761 8.898782 8.693064 7.617452 6.647333 36 H 6.249347 7.317700 7.317629 6.245733 4.958573 37 H 2.924278 4.254501 5.284137 5.303610 4.303885 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406543 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609837 9.729644 9.773460 8.703648 7.437259 43 H 8.496284 9.720382 9.999842 9.115134 7.800443 31 32 33 34 35 31 C 0.000000 32 H 15.024422 0.000000 33 H 13.466177 4.165298 0.000000 34 H 10.051899 5.513877 6.078197 0.000000 35 H 9.798359 7.985838 7.036794 4.190486 0.000000 36 H 8.635309 6.878202 4.878375 3.973540 5.126622 37 H 6.624222 9.745086 9.776402 5.020599 7.487381 38 H 4.583604 11.783134 11.263377 6.933086 8.520476 39 H 2.674757 14.053471 13.154442 9.060921 9.851845 40 H 2.675944 13.200011 11.229133 8.494901 7.711935 41 H 4.597454 10.727455 8.922361 6.146743 5.894359 42 H 11.080976 5.194391 2.573178 4.780665 6.249044 43 H 11.362379 4.810606 3.530621 4.759372 7.313349 36 37 38 39 40 36 H 0.000000 37 H 5.551039 0.000000 38 H 6.588342 2.281595 0.000000 39 H 8.308006 4.708999 2.455022 0.000000 40 H 6.575961 6.321252 4.955649 4.301348 0.000000 41 H 4.178286 4.774433 4.294951 4.954973 2.477011 42 H 2.494200 7.495640 8.824403 10.685724 8.980943 43 H 3.216649 6.968726 8.502607 10.572989 9.570457 41 42 43 41 H 0.000000 42 H 6.641654 0.000000 43 H 7.199698 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248757 0.0642520 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8923267680 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8582096526 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000013 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1224 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1185 222. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001468 -0.000000382 0.000000160 2 9 0.000000083 -0.000002200 -0.000000033 3 9 -0.000001290 0.000000985 -0.000000063 4 8 0.000001314 0.000000483 0.000000026 5 1 0.000001512 0.000000598 0.000000190 6 7 0.000000322 0.000001756 0.000000021 7 7 0.000001257 0.000001485 0.000000141 8 7 0.000000423 0.000001643 0.000000109 9 7 -0.000000093 0.000000124 0.000000203 10 7 -0.000001524 -0.000001356 -0.000000120 11 6 0.000000861 0.000001168 0.000000080 12 6 -0.000000073 0.000002042 0.000000366 13 6 0.000000496 0.000001753 -0.000000003 14 6 0.000000550 0.000000742 -0.000000000 15 6 0.000000091 0.000000164 0.000000028 16 6 0.000000006 -0.000000866 -0.000000086 17 6 -0.000000987 -0.000001392 -0.000000239 18 6 -0.000001138 -0.000001142 -0.000000073 19 6 -0.000001667 -0.000000770 -0.000000040 20 6 -0.000001352 0.000000602 -0.000000243 21 6 0.000000066 0.000000633 -0.000000020 22 6 0.000000489 0.000000033 0.000000013 23 6 0.000001380 -0.000000612 0.000000105 24 6 0.000000441 -0.000000582 -0.000000073 25 6 0.000000134 -0.000000666 -0.000000054 26 6 0.000000609 -0.000000976 -0.000000000 27 6 0.000000206 -0.000001144 -0.000000007 28 6 -0.000000765 -0.000001029 -0.000000043 29 6 -0.000001271 -0.000000704 -0.000000114 30 6 -0.000000829 -0.000000523 -0.000000077 31 6 -0.000001059 -0.000001321 -0.000000284 32 1 0.000001469 0.000001065 0.000000121 33 1 -0.000000654 0.000002349 0.000000073 34 1 0.000000766 -0.000001108 0.000000019 35 1 -0.000001860 -0.000001847 -0.000000182 36 1 -0.000000455 0.000001075 0.000000065 37 1 0.000001867 -0.000000960 0.000000030 38 1 0.000001309 -0.000001026 0.000000046 39 1 0.000000601 -0.000001390 -0.000000050 40 1 -0.000001969 -0.000000632 -0.000000178 41 1 -0.000001250 -0.000000281 -0.000000084 42 1 -0.000000303 0.000001994 0.000000097 43 1 0.000000817 0.000002217 0.000000171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002349 RMS 0.000000923 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 0.000000083 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 32 33 44 98 DE= -3.96D-11 DEPred=-5.14D-12 R= 7.70D+00 Trust test= 7.70D+00 RLast= 6.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00093 0.00195 0.00292 0.00378 0.00861 Eigenvalues --- 0.01060 0.01283 0.01481 0.01584 0.01719 Eigenvalues --- 0.01845 0.01881 0.01952 0.02028 0.02052 Eigenvalues --- 0.02098 0.02118 0.02149 0.02156 0.02169 Eigenvalues --- 0.02202 0.02212 0.02228 0.02268 0.02418 Eigenvalues --- 0.02421 0.02516 0.02567 0.02598 0.02629 Eigenvalues --- 0.02769 0.03559 0.04158 0.05073 0.05424 Eigenvalues --- 0.05701 0.05820 0.06488 0.06794 0.07187 Eigenvalues --- 0.07394 0.08202 0.09235 0.09932 0.12084 Eigenvalues --- 0.12728 0.14052 0.15499 0.15789 0.15857 Eigenvalues --- 0.15930 0.15974 0.16002 0.16008 0.16134 Eigenvalues --- 0.16477 0.17435 0.18799 0.19344 0.20360 Eigenvalues --- 0.21974 0.22321 0.22864 0.23170 0.23716 Eigenvalues --- 0.23867 0.24173 0.24415 0.24735 0.24886 Eigenvalues --- 0.25081 0.25254 0.25953 0.26493 0.27715 Eigenvalues --- 0.29609 0.30007 0.30652 0.30850 0.32017 Eigenvalues --- 0.33206 0.34155 0.34368 0.34828 0.34956 Eigenvalues --- 0.34998 0.35260 0.35305 0.35388 0.35431 Eigenvalues --- 0.35435 0.35477 0.35569 0.35690 0.35841 Eigenvalues --- 0.36132 0.36307 0.36595 0.40200 0.42189 Eigenvalues --- 0.42513 0.43424 0.43887 0.45824 0.46408 Eigenvalues --- 0.46602 0.47825 0.48017 0.49078 0.49432 Eigenvalues --- 0.50554 0.50680 0.51607 0.52333 0.53914 Eigenvalues --- 0.54106 0.56387 0.56674 0.57909 0.59977 Eigenvalues --- 0.64103 0.68446 1.28442 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-1.47673135D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17175 0.82825 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002231 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24035 -0.00000 0.00000 -0.00000 -0.00000 3.24035 R3 2.53644 -0.00000 -0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 -0.00000 -0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 0.00000 0.00000 0.00000 0.00000 2.55982 R8 2.49879 0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 -0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 -0.00000 -0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 -0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 0.00000 -0.00000 0.00000 0.00000 2.45932 R14 2.60198 0.00000 0.00000 -0.00000 0.00000 2.60198 R15 2.19162 0.00000 0.00000 -0.00000 0.00000 2.19162 R16 2.04127 0.00000 -0.00000 0.00000 0.00000 2.04127 R17 2.04008 0.00000 -0.00000 0.00000 0.00000 2.04008 R18 2.86814 0.00000 0.00000 -0.00000 0.00000 2.86814 R19 2.05309 -0.00000 0.00000 -0.00000 0.00000 2.05309 R20 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 0.00000 -0.00000 0.00000 -0.00000 2.96607 R22 2.77781 0.00000 0.00000 0.00000 0.00000 2.77781 R23 2.79750 0.00000 0.00000 0.00000 0.00000 2.79750 R24 2.77886 0.00000 0.00000 0.00000 0.00000 2.77886 R25 2.99257 -0.00000 -0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 0.00000 -0.00000 0.00000 0.00000 2.54414 R27 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R28 2.73954 0.00000 0.00000 -0.00000 0.00000 2.73954 R29 2.55019 -0.00000 -0.00000 0.00000 -0.00000 2.55019 R30 2.05678 0.00000 -0.00000 0.00000 -0.00000 2.05678 R31 2.52315 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00092 D110 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D111 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 -0.00000 0.00000 0.00000 0.00163 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 0.000022 0.000004 NO Predicted change in Energy=-3.167933D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695324 5.257305 7.294700 2 9 0 -1.100817 8.022707 3.891070 3 9 0 3.912801 9.708374 3.997470 4 8 0 3.114895 5.640129 4.848022 5 1 0 3.295248 5.419607 3.912538 6 7 0 5.250485 7.453931 0.932537 7 7 0 4.383809 6.031066 2.448307 8 7 0 4.972023 7.081493 3.069403 9 7 0 2.056597 7.510308 8.469260 10 7 0 -0.504655 9.396285 15.391857 11 6 0 4.574668 6.304210 1.169905 12 6 0 5.477667 7.916536 2.150265 13 6 0 4.954541 7.172617 4.519295 14 6 0 3.552136 6.930088 5.046562 15 6 0 2.440566 8.033171 4.940795 16 6 0 1.079876 7.561391 4.598076 17 6 0 0.133646 8.438844 4.214337 18 6 0 0.374091 9.858640 4.381693 19 6 0 1.662527 10.257985 4.341448 20 6 0 2.679095 9.399451 4.452149 21 6 0 3.098870 7.552764 6.298599 22 6 0 2.318468 6.883470 7.359223 23 6 0 1.041608 5.476930 8.864628 24 6 0 1.332585 6.725908 9.338970 25 6 0 0.939178 7.282746 10.647938 26 6 0 0.403102 6.470679 11.655033 27 6 0 0.027929 7.009340 12.875157 28 6 0 0.191193 8.379808 13.107584 29 6 0 0.732370 9.200528 12.112246 30 6 0 1.102033 8.651027 10.894641 31 6 0 -0.193645 8.942253 14.370995 32 1 0 4.213522 5.650010 0.389896 33 1 0 5.989152 8.831470 2.408599 34 1 0 0.850598 6.506712 4.674717 35 1 0 -0.454793 10.488614 4.699022 36 1 0 3.738322 8.328382 6.707347 37 1 0 0.478325 4.686871 9.339049 38 1 0 0.285274 5.404481 11.496237 39 1 0 -0.384954 6.373616 13.650002 40 1 0 0.859419 10.261571 12.294668 41 1 0 1.521716 9.280158 10.118943 42 1 0 5.338653 8.148583 4.802709 43 1 0 5.601552 6.395937 4.935102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201015 0.000000 3 F 5.966653 5.290479 0.000000 4 O 2.854465 4.936058 4.232105 0.000000 5 H 3.745013 5.109010 4.333833 0.977900 0.000000 6 N 7.611929 7.029613 4.033079 4.814733 4.103880 7 N 5.595908 6.010768 4.018003 2.742555 1.924271 8 N 5.649562 6.200033 2.980564 2.947870 2.506854 9 N 2.566347 5.584948 5.317320 4.210811 5.164204 10 N 9.356015 11.597855 12.224703 11.763601 12.729022 11 C 6.848340 6.524501 4.474542 4.012541 3.153010 12 C 6.916852 6.805743 3.011919 4.247660 3.755425 13 C 4.689754 6.146925 2.790625 2.416791 2.488865 14 C 3.361559 4.917210 2.991579 1.376442 1.906189 15 C 3.715062 3.693701 2.421497 2.487966 2.935730 16 C 3.599913 2.338396 3.604959 2.809808 3.156751 17 C 4.695708 1.342226 3.992587 4.137899 4.382078 18 C 5.603887 2.405559 3.562679 5.052257 5.334630 19 C 5.807717 3.582649 2.341822 4.867297 5.124416 20 C 5.119109 4.061769 1.350629 3.805146 4.063247 21 C 2.869023 4.863580 3.256429 2.400542 3.206589 22 C 1.742666 5.001746 4.671548 2.913129 3.869965 23 C 1.714717 5.983916 7.059610 4.523083 5.441082 24 C 2.543111 6.105961 6.639597 4.952187 5.916472 25 C 3.989784 7.096787 7.678205 6.408663 7.374820 26 C 4.706869 8.059137 9.024351 7.374213 8.331595 27 C 6.082050 9.111246 10.059341 8.708559 9.671152 28 C 6.767722 9.313482 9.930238 9.180100 10.146271 29 C 6.299606 8.505032 8.730558 8.433375 9.386102 30 C 4.982862 7.368673 7.522590 7.048313 8.000127 31 C 8.198841 10.559230 11.183016 10.608368 11.574140 32 H 7.360153 6.791915 5.438321 4.591510 3.647645 33 H 7.421968 7.288311 2.757663 4.939311 4.599974 34 H 3.023060 2.592367 4.481785 2.430647 2.781912 35 H 6.223114 2.674103 4.491863 6.022680 6.354227 36 H 3.735016 5.607327 3.046022 3.327530 4.058108 37 H 2.446598 6.580423 8.095899 5.294291 6.157839 38 H 4.434277 8.161797 9.376244 7.229180 8.159207 39 H 6.779644 9.923141 11.079832 9.500621 10.453336 40 H 7.123278 8.914903 8.858479 9.049720 9.981883 41 H 4.918316 6.873519 6.585825 6.600806 7.521219 42 H 5.276680 6.504898 2.261506 3.352536 3.523523 43 H 4.703489 6.975539 3.834484 2.600442 2.705161 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185738 6.622382 6.151589 0.000000 10 N 15.683314 14.239286 13.681927 7.618351 0.000000 11 C 1.354596 1.321116 2.090491 7.815110 15.415070 12 C 1.322301 2.200080 1.340816 7.197113 14.605396 13 C 3.609925 2.432666 1.452858 4.910635 12.367705 14 C 4.481518 2.872429 2.438885 3.779967 11.382654 15 C 4.929229 3.741272 3.288780 3.587601 10.943359 16 C 5.553531 4.228401 4.209032 3.992826 11.062698 17 C 6.158109 5.194242 5.153947 4.760703 11.236596 18 C 6.438829 5.870787 5.529523 5.005366 11.054849 19 C 5.688307 5.371797 4.760353 4.974319 11.293837 20 C 4.773338 4.274043 3.541530 4.482583 11.393573 21 C 5.782200 4.334903 3.762779 2.408299 9.953457 22 C 7.086921 5.395305 5.048081 1.301417 8.877358 23 C 9.194632 7.255794 7.183830 2.306760 7.768976 24 C 9.303122 7.567960 7.258059 1.376907 6.866135 25 C 10.630414 8.981433 8.587114 2.459075 5.390405 26 C 11.808294 10.040074 9.744802 3.736846 4.831879 27 C 13.042198 11.342395 10.981898 4.876309 3.509264 28 C 13.216863 11.692510 11.194062 5.074427 2.595252 29 C 12.184000 10.806027 10.209700 4.228684 3.510613 30 C 10.857542 9.432646 8.869871 2.845154 4.833406 31 C 14.575521 13.098800 12.564733 6.476459 1.159755 32 H 2.150321 2.100299 3.131170 8.566747 16.166465 33 H 2.149884 3.228152 2.129233 7.344527 14.527682 34 H 5.853217 4.203180 4.460219 4.106117 11.182282 35 H 7.479699 6.953238 6.611691 5.421447 10.748600 36 H 6.033219 4.881981 4.038735 2.569393 9.724402 37 H 10.054829 8.033803 8.076880 3.349518 7.731838 38 H 11.850963 9.952670 9.787212 4.090805 5.633325 39 H 13.952032 12.179344 11.880546 5.838949 3.490690 40 H 12.500493 11.281370 10.589236 4.861731 3.493136 41 H 10.081115 8.808339 8.150752 2.477886 5.650070 42 H 3.933008 3.307388 2.068199 4.962145 12.158580 43 H 4.154893 2.792880 2.084976 5.128236 12.475239 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480927 2.537593 0.000000 14 C 4.057803 3.615147 1.517752 0.000000 15 C 4.665117 4.126093 2.690406 1.569575 0.000000 16 C 5.054348 5.045639 3.894917 2.590704 1.480374 17 C 5.792056 5.752544 4.993732 3.828187 2.452385 18 C 6.371374 5.898943 5.311702 4.372463 2.813405 19 C 5.845647 4.983870 4.515361 3.891363 2.431946 20 C 4.893551 3.915317 3.184486 2.685755 1.470508 21 C 5.480910 4.795798 2.598836 1.469956 1.583599 22 C 6.613141 6.179078 3.885573 2.621547 2.680580 23 C 8.507389 8.409100 6.088376 4.795002 4.887526 24 C 8.799009 8.383125 6.045443 4.836617 4.720223 25 C 10.198404 9.654534 7.327724 6.190907 5.948847 26 C 11.285724 10.871169 8.492765 7.334804 7.188436 27 C 12.577082 12.064243 9.701474 8.585640 8.356025 28 C 12.885307 12.174739 9.894721 8.853118 8.477987 29 C 11.953524 11.108895 8.921438 7.939135 7.463938 30 C 10.589487 9.805598 7.594245 6.569982 6.133653 31 C 14.281626 13.511554 11.255728 10.248157 9.833319 32 H 1.080193 3.135937 4.463113 4.874481 5.434474 33 H 3.149947 1.079563 2.877021 4.063638 4.431903 34 H 5.117951 5.456211 4.160521 2.759678 2.220106 35 H 7.433666 6.950240 6.347364 5.370230 3.804045 36 H 5.954831 4.895092 2.757273 2.179013 2.211792 37 H 9.280664 9.332886 7.031747 5.736356 5.864533 38 H 11.217912 10.982648 8.579399 7.389057 7.384383 39 H 13.429650 12.999803 10.607470 9.477844 9.305266 40 H 12.378374 11.390185 9.314939 8.419295 7.845077 41 H 9.912723 9.000491 6.897976 5.947645 5.404857 42 H 4.145196 2.666201 1.086451 2.176198 2.903669 43 H 3.903795 3.175356 1.093047 2.120813 3.559832 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770732 2.379686 1.349505 0.000000 20 C 2.440750 2.731049 2.351353 1.335195 0.000000 21 C 2.639732 3.731198 4.051667 3.634795 2.644965 22 C 3.101228 4.133152 4.636585 4.574338 3.861514 23 C 4.748674 5.587713 6.304099 6.610838 6.126786 24 C 4.820578 5.534752 5.941996 6.128593 5.730789 25 C 6.057910 6.586097 6.798557 7.010499 6.774626 26 C 7.172748 7.701314 8.023751 8.331767 8.101813 27 C 8.361903 8.778637 8.965337 9.276303 9.148136 28 C 8.594841 8.893629 8.852207 9.085015 9.063437 29 C 7.698719 7.957110 7.766784 7.897386 7.906099 30 C 6.390190 6.753463 6.663836 6.770584 6.674801 31 C 9.951812 10.174391 10.047300 10.284373 10.336594 32 H 5.584074 6.248946 6.956165 6.584509 5.737130 33 H 5.523395 6.140179 6.039626 4.948791 3.931307 34 H 1.082030 2.111659 3.398285 3.852576 3.429413 35 H 3.306665 2.186947 1.088400 2.159651 3.326932 36 H 3.479171 4.384175 4.366738 3.691851 2.712022 37 H 5.576876 6.360721 7.164735 7.577312 7.136777 38 H 7.271058 7.890274 8.394293 8.754675 8.444486 39 H 9.246291 9.672947 9.930916 10.292215 10.156012 40 H 8.159479 8.315096 7.938077 7.993666 8.096887 41 H 5.799082 6.123637 5.879432 5.861350 5.785008 42 H 4.303934 5.246192 5.267677 4.263360 2.959866 43 H 4.681605 5.881409 6.294674 5.548311 4.218423 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367337 0.000000 25 C 4.863531 3.588525 2.540011 1.475884 0.000000 26 C 6.093394 4.721547 3.030113 2.508630 1.400381 27 C 7.278538 5.973939 4.411368 3.779825 2.421907 28 C 7.449890 6.309357 5.210814 4.270903 2.795154 29 C 6.489525 5.520479 4.950538 3.764978 2.421746 30 C 5.130024 4.135596 3.768221 2.485830 1.399849 31 C 8.828075 7.727499 6.622264 5.706385 4.230650 32 H 6.306797 7.326948 9.050529 9.462731 10.891032 33 H 5.012077 6.463536 8.798377 8.610868 9.787109 34 H 2.964109 3.082720 4.318830 4.694211 6.024072 35 H 4.879178 5.269223 6.686439 6.235527 6.900025 36 H 1.085153 2.128074 4.478494 3.909084 4.945384 37 H 4.932031 3.482942 1.080072 2.210753 2.943491 38 H 6.288632 4.841092 2.739098 2.738034 2.162194 39 H 8.220131 6.866029 5.073355 4.653928 3.404737 40 H 6.950224 6.156217 5.889919 4.632596 3.404626 41 H 4.479546 3.740987 4.033404 2.677372 2.146821 42 H 2.758498 4.154249 6.488567 6.216933 7.366937 43 H 3.075840 4.110072 6.089240 6.142232 7.427022 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920406 13.238153 13.615084 12.733345 11.359451 33 H 11.057749 12.182167 12.177381 11.042225 9.794356 34 H 6.994737 8.256914 8.663518 7.911223 6.583977 35 H 8.078729 8.898739 8.693002 7.617376 6.647265 36 H 6.249347 7.317703 7.317636 6.245744 4.958584 37 H 2.924279 4.254501 5.284135 5.303608 4.303883 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406544 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871012 3.393065 2.145382 1.083350 42 H 8.609840 9.729650 9.773472 8.703663 7.437273 43 H 8.496289 9.720392 9.999859 9.115155 7.800462 31 32 33 34 35 31 C 0.000000 32 H 15.024416 0.000000 33 H 13.466186 4.165298 0.000000 34 H 10.051870 5.513881 6.078201 0.000000 35 H 9.798290 7.985851 7.036802 4.190486 0.000000 36 H 8.635317 6.878203 4.878377 3.973539 5.126615 37 H 6.624220 9.745084 9.776402 5.020597 7.487375 38 H 4.583604 11.783133 11.263376 6.933083 8.520461 39 H 2.674757 14.053469 13.154445 9.060907 9.851809 40 H 2.675944 13.200003 11.229145 8.494862 7.711844 41 H 4.597454 10.727448 8.922372 6.146706 5.894277 42 H 11.080989 5.194392 2.573179 4.780665 6.249041 43 H 11.362398 4.810607 3.530619 4.759374 7.313348 36 37 38 39 40 36 H 0.000000 37 H 5.551039 0.000000 38 H 6.588339 2.281599 0.000000 39 H 8.308007 4.708999 2.455022 0.000000 40 H 6.575976 6.321249 4.955649 4.301348 0.000000 41 H 4.178302 4.774430 4.294951 4.954973 2.477011 42 H 2.494199 7.495639 8.824401 10.685728 8.980963 43 H 3.216648 6.968724 8.502605 10.572996 9.570484 41 42 43 41 H 0.000000 42 H 6.641672 0.000000 43 H 7.199722 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248766 0.0642522 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8929246753 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8588075445 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000004 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1782. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1277 226. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1782. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2156 375. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001483 -0.000000296 0.000000065 2 9 -0.000000197 -0.000002281 -0.000000121 3 9 -0.000001229 0.000001054 -0.000000057 4 8 0.000001361 0.000000561 0.000000107 5 1 0.000001529 0.000000609 0.000000116 6 7 0.000000298 0.000001826 0.000000112 7 7 0.000001165 0.000001238 0.000000143 8 7 0.000000465 0.000001704 0.000000083 9 7 0.000000067 -0.000000036 0.000000033 10 7 -0.000001446 -0.000001401 -0.000000127 11 6 0.000001036 0.000001334 0.000000165 12 6 -0.000000065 0.000001993 0.000000086 13 6 0.000000343 0.000001746 0.000000096 14 6 0.000000495 0.000000800 0.000000090 15 6 -0.000000327 0.000000068 0.000000012 16 6 0.000000116 -0.000000833 -0.000000010 17 6 -0.000000419 -0.000001448 -0.000000120 18 6 -0.000001456 -0.000001318 -0.000000142 19 6 -0.000001759 -0.000000300 -0.000000172 20 6 -0.000001087 0.000000123 0.000000001 21 6 0.000000047 0.000000588 0.000000030 22 6 0.000000447 0.000000135 0.000000049 23 6 0.000001325 -0.000000666 0.000000047 24 6 0.000000488 -0.000000413 -0.000000016 25 6 0.000000067 -0.000000656 -0.000000026 26 6 0.000000575 -0.000000955 -0.000000019 27 6 0.000000183 -0.000001096 -0.000000030 28 6 -0.000000720 -0.000001017 -0.000000067 29 6 -0.000001230 -0.000000750 -0.000000048 30 6 -0.000000831 -0.000000541 -0.000000078 31 6 -0.000001124 -0.000001276 -0.000000245 32 1 0.000001504 0.000001069 0.000000149 33 1 -0.000000691 0.000002324 0.000000065 34 1 0.000000798 -0.000000919 0.000000003 35 1 -0.000001826 -0.000001825 -0.000000234 36 1 -0.000000486 0.000001057 0.000000021 37 1 0.000001824 -0.000001007 0.000000067 38 1 0.000001262 -0.000001039 0.000000018 39 1 0.000000564 -0.000001390 -0.000000042 40 1 -0.000001903 -0.000000653 -0.000000147 41 1 -0.000001198 -0.000000289 -0.000000093 42 1 -0.000000301 0.000002001 0.000000079 43 1 0.000000852 0.000002173 0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002324 RMS 0.000000915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000042 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 33 44 99 DE= 1.82D-12 DEPred=-3.17D-11 R=-5.74D-02 Trust test=-5.74D-02 RLast= 5.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00139 0.00193 0.00303 0.00382 0.00803 Eigenvalues --- 0.01022 0.01282 0.01491 0.01587 0.01758 Eigenvalues --- 0.01845 0.01891 0.01935 0.01988 0.02044 Eigenvalues --- 0.02097 0.02122 0.02148 0.02155 0.02169 Eigenvalues --- 0.02202 0.02213 0.02229 0.02266 0.02419 Eigenvalues --- 0.02431 0.02522 0.02542 0.02591 0.02607 Eigenvalues --- 0.02874 0.03534 0.04098 0.05080 0.05374 Eigenvalues --- 0.05700 0.05881 0.06517 0.06767 0.07165 Eigenvalues --- 0.07422 0.08193 0.09202 0.09816 0.12075 Eigenvalues --- 0.12617 0.13906 0.15543 0.15788 0.15877 Eigenvalues --- 0.15935 0.15973 0.16002 0.16009 0.16135 Eigenvalues --- 0.16465 0.17421 0.18708 0.19310 0.20380 Eigenvalues --- 0.21962 0.22205 0.22865 0.23209 0.23703 Eigenvalues --- 0.23869 0.24167 0.24475 0.24750 0.24887 Eigenvalues --- 0.25077 0.25290 0.25942 0.26252 0.27566 Eigenvalues --- 0.29604 0.30295 0.30676 0.31200 0.32044 Eigenvalues --- 0.33157 0.34339 0.34495 0.34901 0.34965 Eigenvalues --- 0.35032 0.35281 0.35302 0.35390 0.35433 Eigenvalues --- 0.35438 0.35468 0.35555 0.35705 0.35890 Eigenvalues --- 0.36134 0.36428 0.36714 0.40318 0.42179 Eigenvalues --- 0.42514 0.43445 0.44131 0.45821 0.46577 Eigenvalues --- 0.46614 0.48034 0.48173 0.49151 0.49505 Eigenvalues --- 0.50591 0.50860 0.51716 0.52371 0.53835 Eigenvalues --- 0.54201 0.56327 0.56633 0.57895 0.60215 Eigenvalues --- 0.64072 0.69073 1.28421 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-5.10328569D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59887 0.40113 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000959 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 -0.00000 0.00000 0.00000 3.29316 R2 3.24035 0.00000 0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 0.00000 0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 0.00000 0.00000 -0.00000 0.00000 2.55232 R5 1.84796 0.00000 0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 -0.00000 -0.00000 0.00000 0.00000 2.60110 R7 2.55982 0.00000 -0.00000 0.00000 0.00000 2.55982 R8 2.49879 -0.00000 -0.00000 0.00000 -0.00000 2.49879 R9 2.55997 0.00000 0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 0.00000 0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 -0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 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-0.00000 -0.00000 -0.00000 0.02199 D91 0.00888 -0.00000 -0.00000 -0.00000 -0.00000 0.00888 D92 -3.12012 -0.00000 -0.00000 -0.00000 -0.00000 -3.12012 D93 3.13415 0.00000 0.00000 -0.00000 0.00000 3.13415 D94 -0.00644 0.00000 0.00000 -0.00000 0.00000 -0.00644 D95 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D96 3.13567 -0.00000 0.00000 0.00000 0.00000 3.13567 D97 -0.00478 -0.00000 -0.00000 0.00000 0.00000 -0.00478 D98 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D99 3.12443 -0.00000 0.00000 0.00000 0.00000 3.12443 D100 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 -0.00000 0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D104 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D105 0.00330 0.00000 -0.00000 0.00000 0.00000 0.00330 D106 -3.14002 0.00000 0.00000 -0.00000 0.00000 -3.14002 D107 3.14146 -0.00000 -0.00000 0.00000 0.00000 3.14146 D108 -0.00186 0.00000 -0.00000 0.00000 0.00000 -0.00186 D109 0.00092 -0.00000 -0.00000 -0.00000 -0.00000 0.00092 D110 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 -0.00000 -0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 -0.00000 -0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-7.844603D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695320 5.257307 7.294698 2 9 0 -1.100821 8.022697 3.891073 3 9 0 3.912793 9.708375 3.997463 4 8 0 3.114899 5.640129 4.848023 5 1 0 3.295254 5.419607 3.912539 6 7 0 5.250488 7.453933 0.932537 7 7 0 4.383815 6.031067 2.448309 8 7 0 4.972025 7.081496 3.069404 9 7 0 2.056599 7.510308 8.469261 10 7 0 -0.504649 9.396286 15.391859 11 6 0 4.574675 6.304210 1.169906 12 6 0 5.477668 7.916540 2.150266 13 6 0 4.954541 7.172622 4.519296 14 6 0 3.552136 6.930090 5.046562 15 6 0 2.440564 8.033169 4.940794 16 6 0 1.079875 7.561386 4.598075 17 6 0 0.133642 8.438837 4.214338 18 6 0 0.374084 9.858633 4.381696 19 6 0 1.662518 10.257980 4.341448 20 6 0 2.679089 9.399449 4.452146 21 6 0 3.098869 7.552766 6.298598 22 6 0 2.318468 6.883471 7.359223 23 6 0 1.041605 5.476932 8.864626 24 6 0 1.332584 6.725908 9.338970 25 6 0 0.939178 7.282747 10.647938 26 6 0 0.403088 6.470683 11.655027 27 6 0 0.027916 7.009344 12.875152 28 6 0 0.191197 8.379809 13.107585 29 6 0 0.732388 9.200525 12.112252 30 6 0 1.102049 8.651024 10.894647 31 6 0 -0.193640 8.942254 14.370996 32 1 0 4.213531 5.650008 0.389898 33 1 0 5.989150 8.831475 2.408599 34 1 0 0.850599 6.506706 4.674715 35 1 0 -0.454801 10.488605 4.699027 36 1 0 3.738318 8.328386 6.707345 37 1 0 0.478321 4.686874 9.339046 38 1 0 0.285247 5.404486 11.496227 39 1 0 -0.384979 6.373622 13.649993 40 1 0 0.859449 10.261566 12.294678 41 1 0 1.521743 9.280153 10.118953 42 1 0 5.338650 8.148590 4.802709 43 1 0 5.601555 6.395945 4.935104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201005 0.000000 3 F 5.966654 5.290478 0.000000 4 O 2.854466 4.936059 4.232105 0.000000 5 H 3.745014 5.109013 4.333832 0.977900 0.000000 6 N 7.611930 7.029620 4.033077 4.814733 4.103881 7 N 5.595909 6.010773 4.018002 2.742555 1.924271 8 N 5.649564 6.200037 2.980563 2.947871 2.506854 9 N 2.566347 5.584948 5.317324 4.210812 5.164205 10 N 9.356015 11.597855 12.224706 11.763601 12.729023 11 C 6.848341 6.524507 4.474540 4.012542 3.153011 12 C 6.916854 6.805748 3.011918 4.247660 3.755425 13 C 4.689757 6.146926 2.790625 2.416791 2.488866 14 C 3.361560 4.917210 2.991580 1.376442 1.906189 15 C 3.715059 3.693701 2.421497 2.487966 2.935730 16 C 3.599907 2.338396 3.604958 2.809808 3.156751 17 C 4.695699 1.342226 3.992587 4.137900 4.382080 18 C 5.603878 2.405559 3.562678 5.052257 5.334632 19 C 5.807711 3.582649 2.341822 4.867297 5.124417 20 C 5.119106 4.061769 1.350629 3.805146 4.063248 21 C 2.869024 4.863579 3.256431 2.400543 3.206589 22 C 1.742667 5.001743 4.671550 2.913130 3.869966 23 C 1.714717 5.983907 7.059611 4.523084 5.441083 24 C 2.543111 6.105956 6.639599 4.952188 5.916472 25 C 3.989784 7.096784 7.678208 6.408664 7.374821 26 C 4.706869 8.059124 9.024354 7.374215 8.331597 27 C 6.082050 9.111236 10.059344 8.708560 9.671153 28 C 6.767722 9.313481 9.930241 9.180101 10.146272 29 C 6.299606 8.505041 8.730561 8.433375 9.386103 30 C 4.982863 7.368682 7.522593 7.048313 8.000127 31 C 8.198841 10.559230 11.183019 10.608368 11.574141 32 H 7.360154 6.791923 5.438319 4.591510 3.647646 33 H 7.421969 7.288315 2.757662 4.939312 4.599974 34 H 3.023055 2.592367 4.481784 2.430647 2.781912 35 H 6.223103 2.674104 4.491863 6.022680 6.354228 36 H 3.735017 5.607326 3.046025 3.327530 4.058109 37 H 2.446598 6.580412 8.095899 5.294292 6.157840 38 H 4.434277 8.161776 9.376247 7.229183 8.159209 39 H 6.779644 9.923124 11.079835 9.500623 10.453337 40 H 7.123279 8.914919 8.858482 9.049719 9.981882 41 H 4.918317 6.873538 6.585828 6.600805 7.521219 42 H 5.276683 6.504899 2.261507 3.352536 3.523524 43 H 4.703493 6.975541 3.834485 2.600442 2.705162 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185738 6.622383 6.151589 0.000000 10 N 15.683314 14.239286 13.681926 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815111 15.415071 12 C 1.322301 2.200080 1.340816 7.197113 14.605395 13 C 3.609925 2.432666 1.452858 4.910634 12.367703 14 C 4.481519 2.872430 2.438885 3.779967 11.382653 15 C 4.929230 3.741272 3.288780 3.587603 10.943360 16 C 5.553533 4.228403 4.209033 3.992828 11.062700 17 C 6.158115 5.194246 5.153950 4.760704 11.236596 18 C 6.438835 5.870791 5.529526 5.005365 11.054847 19 C 5.688312 5.371800 4.760355 4.974318 11.293835 20 C 4.773340 4.274044 3.541530 4.482584 11.393574 21 C 5.782201 4.334903 3.762779 2.408299 9.953456 22 C 7.086921 5.395306 5.048081 1.301417 8.877357 23 C 9.194633 7.255795 7.183831 2.306760 7.768976 24 C 9.303123 7.567960 7.258059 1.376907 6.866135 25 C 10.630415 8.981433 8.587114 2.459074 5.390405 26 C 11.808296 10.040075 9.744804 3.736847 4.831878 27 C 13.042200 11.342396 10.981900 4.876310 3.509263 28 C 13.216863 11.692511 11.194061 5.074427 2.595252 29 C 12.184000 10.806026 10.209697 4.228683 3.510613 30 C 10.857541 9.432645 8.869868 2.845153 4.833406 31 C 14.575521 13.098800 12.564732 6.476459 1.159756 32 H 2.150321 2.100299 3.131170 8.566748 16.166467 33 H 2.149884 3.228152 2.129233 7.344526 14.527680 34 H 5.853218 4.203181 4.460219 4.106121 11.182287 35 H 7.479707 6.953243 6.611694 5.421443 10.748595 36 H 6.033220 4.881981 4.038736 2.569392 9.724400 37 H 10.054829 8.033804 8.076881 3.349518 7.731839 38 H 11.850966 9.952673 9.787216 4.090807 5.633324 39 H 13.952034 12.179346 11.880549 5.838950 3.490690 40 H 12.500491 11.281369 10.589231 4.861729 3.493136 41 H 10.081114 8.808337 8.150747 2.477884 5.650070 42 H 3.933008 3.307388 2.068199 4.962143 12.158577 43 H 4.154892 2.792880 2.084976 5.128234 12.475235 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057804 3.615147 1.517752 0.000000 15 C 4.665117 4.126094 2.690406 1.569574 0.000000 16 C 5.054351 5.045641 3.894918 2.590705 1.480375 17 C 5.792061 5.752548 4.993733 3.828188 2.452385 18 C 6.371380 5.898948 5.311702 4.372463 2.813405 19 C 5.845651 4.983874 4.515361 3.891362 2.431945 20 C 4.893552 3.915319 3.184486 2.685755 1.470508 21 C 5.480910 4.795798 2.598836 1.469956 1.583599 22 C 6.613142 6.179078 3.885573 2.621547 2.680580 23 C 8.507390 8.409101 6.088377 4.795003 4.887524 24 C 8.799010 8.383125 6.045443 4.836617 4.720223 25 C 10.198405 9.654534 7.327723 6.190907 5.948848 26 C 11.285726 10.871171 8.492768 7.334805 7.188435 27 C 12.577083 12.064245 9.701476 8.585641 8.356024 28 C 12.885308 12.174738 9.894719 8.853118 8.477989 29 C 11.953525 11.108892 8.921433 7.939134 7.463941 30 C 10.589488 9.805596 7.594240 6.569980 6.133656 31 C 14.281627 13.511553 11.255726 10.248157 9.833320 32 H 1.080193 3.135937 4.463113 4.874482 5.434475 33 H 3.149947 1.079563 2.877021 4.063638 4.431903 34 H 5.117952 5.456212 4.160522 2.759679 2.220106 35 H 7.433672 6.950245 6.347364 5.370229 3.804045 36 H 5.954831 4.895093 2.757273 2.179013 2.211792 37 H 9.280665 9.332887 7.031749 5.736356 5.864530 38 H 11.217915 10.982652 8.579405 7.389061 7.384381 39 H 13.429652 12.999806 10.607474 9.477845 9.305264 40 H 12.378374 11.390180 9.314931 8.419293 7.845081 41 H 9.912723 9.000487 6.897968 5.947642 5.404862 42 H 4.145196 2.666201 1.086451 2.176198 2.903669 43 H 3.903795 3.175356 1.093047 2.120814 3.559831 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770732 2.379686 1.349504 0.000000 20 C 2.440750 2.731049 2.351353 1.335195 0.000000 21 C 2.639733 3.731197 4.051665 3.634794 2.644965 22 C 3.101228 4.133150 4.636581 4.574336 3.861514 23 C 4.748670 5.587706 6.304090 6.610832 6.126784 24 C 4.820577 5.534748 5.941991 6.128590 5.730789 25 C 6.057910 6.586094 6.798552 7.010496 6.774626 26 C 7.172743 7.701304 8.023740 8.331760 8.101811 27 C 8.361900 8.778629 8.965327 9.276296 9.148134 28 C 8.594843 8.893629 8.852204 9.085013 9.063437 29 C 7.698726 7.957117 7.766788 7.897389 7.906102 30 C 6.390197 6.753470 6.663841 6.770587 6.674804 31 C 9.951815 10.174391 10.047297 10.284371 10.336594 32 H 5.584077 6.248952 6.956172 6.584514 5.737132 33 H 5.523397 6.140182 6.039630 4.948794 3.931308 34 H 1.082030 2.111659 3.398285 3.852576 3.429413 35 H 3.306665 2.186947 1.088400 2.159651 3.326932 36 H 3.479171 4.384173 4.366735 3.691849 2.712023 37 H 5.576871 6.360712 7.164725 7.577304 7.136774 38 H 7.271049 7.890258 8.394276 8.754664 8.444483 39 H 9.246285 9.672934 9.930902 10.292205 10.156010 40 H 8.159489 8.315109 7.938087 7.993673 8.096891 41 H 5.799095 6.123652 5.879446 5.861359 5.785014 42 H 4.303934 5.246192 5.267676 4.263359 2.959866 43 H 4.681606 5.881410 6.294674 5.548311 4.218423 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367337 0.000000 25 C 4.863531 3.588525 2.540011 1.475884 0.000000 26 C 6.093395 4.721547 3.030112 2.508630 1.400381 27 C 7.278538 5.973939 4.411368 3.779826 2.421907 28 C 7.449890 6.309357 5.210814 4.270903 2.795154 29 C 6.489524 5.520479 4.950539 3.764978 2.421746 30 C 5.130022 4.135595 3.768222 2.485830 1.399849 31 C 8.828074 7.727499 6.622264 5.706385 4.230650 32 H 6.306798 7.326949 9.050530 9.462732 10.891033 33 H 5.012077 6.463536 8.798378 8.610869 9.787108 34 H 2.964110 3.082721 4.318828 4.694212 6.024075 35 H 4.879175 5.269218 6.686428 6.235519 6.900018 36 H 1.085153 2.128074 4.478494 3.909084 4.945383 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288634 4.841094 2.739097 2.738034 2.162194 39 H 8.220132 6.866029 5.073354 4.653928 3.404737 40 H 6.950221 6.156216 5.889920 4.632596 3.404626 41 H 4.479543 3.740985 4.033405 2.677372 2.146821 42 H 2.758498 4.154249 6.488569 6.216932 7.366936 43 H 3.075839 4.110072 6.089242 6.142232 7.427021 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721374 32 H 11.920408 13.238155 13.615085 12.733347 11.359453 33 H 11.057751 12.182168 12.177379 11.042221 9.794352 34 H 6.994735 8.256913 8.663522 7.911232 6.583986 35 H 8.078713 8.898725 8.692996 7.617380 6.647269 36 H 6.249350 7.317704 7.317635 6.245739 4.958579 37 H 2.924278 4.254501 5.284136 5.303609 4.303884 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156611 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609844 9.729652 9.773469 8.703657 7.437267 43 H 8.496293 9.720394 9.999856 9.115147 7.800454 31 32 33 34 35 31 C 0.000000 32 H 15.024418 0.000000 33 H 13.466184 4.165298 0.000000 34 H 10.051875 5.513883 6.078202 0.000000 35 H 9.798285 7.985858 7.036807 4.190487 0.000000 36 H 8.635315 6.878203 4.878378 3.973540 5.126610 37 H 6.624221 9.745085 9.776403 5.020594 7.487361 38 H 4.583604 11.783134 11.263381 6.933076 8.520438 39 H 2.674757 14.053470 13.154448 9.060903 9.851789 40 H 2.675944 13.200005 11.229139 8.494874 7.711856 41 H 4.597454 10.727450 8.922365 6.146720 5.894292 42 H 11.080986 5.194391 2.573178 4.780665 6.249039 43 H 11.362395 4.810607 3.530619 4.759375 7.313347 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588344 2.281595 0.000000 39 H 8.308010 4.708998 2.455022 0.000000 40 H 6.575968 6.321251 4.955649 4.301348 0.000000 41 H 4.178293 4.774432 4.294951 4.954973 2.477011 42 H 2.494199 7.495641 8.824408 10.685732 8.980953 43 H 3.216647 6.968727 8.502615 10.573002 9.570472 41 42 43 41 H 0.000000 42 H 6.641661 0.000000 43 H 7.199709 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248765 0.0642522 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8929347967 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8588176668 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 118. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 2022 1937. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2650. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2553 1770. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001566 -0.000000240 0.000000082 2 9 -0.000000223 -0.000002283 -0.000000154 3 9 -0.000001357 0.000001026 0.000000003 4 8 0.000001343 0.000000572 0.000000127 5 1 0.000001534 0.000000624 0.000000139 6 7 0.000000258 0.000001748 0.000000119 7 7 0.000001172 0.000001249 0.000000126 8 7 0.000000478 0.000001674 0.000000159 9 7 -0.000000013 0.000000009 -0.000000087 10 7 -0.000001441 -0.000001427 -0.000000211 11 6 0.000001044 0.000001394 0.000000080 12 6 -0.000000066 0.000002003 0.000000041 13 6 0.000000345 0.000001762 0.000000132 14 6 0.000000505 0.000000836 0.000000115 15 6 -0.000000305 0.000000157 -0.000000062 16 6 0.000000153 -0.000000814 -0.000000002 17 6 -0.000000431 -0.000001453 -0.000000062 18 6 -0.000001513 -0.000001373 -0.000000204 19 6 -0.000001587 -0.000000344 -0.000000149 20 6 -0.000001047 0.000000120 0.000000012 21 6 0.000000030 0.000000570 0.000000047 22 6 0.000000442 0.000000129 -0.000000021 23 6 0.000001295 -0.000000674 0.000000046 24 6 0.000000510 -0.000000456 0.000000073 25 6 0.000000067 -0.000000654 -0.000000008 26 6 0.000000613 -0.000000968 -0.000000011 27 6 0.000000206 -0.000001304 -0.000000072 28 6 -0.000000696 -0.000001059 -0.000000168 29 6 -0.000001207 -0.000000652 -0.000000238 30 6 -0.000000854 -0.000000517 -0.000000093 31 6 -0.000001205 -0.000001137 0.000000092 32 1 0.000001491 0.000001082 0.000000164 33 1 -0.000000668 0.000002319 0.000000070 34 1 0.000000789 -0.000000908 0.000000012 35 1 -0.000001852 -0.000001806 -0.000000225 36 1 -0.000000477 0.000000984 0.000000006 37 1 0.000001837 -0.000001021 0.000000081 38 1 0.000001325 -0.000001042 0.000000052 39 1 0.000000615 -0.000001406 0.000000003 40 1 -0.000001966 -0.000000610 -0.000000155 41 1 -0.000001253 -0.000000281 -0.000000090 42 1 -0.000000300 0.000001987 0.000000079 43 1 0.000000847 0.000002182 0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002319 RMS 0.000000919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000054 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 33 44 100 DE= 1.73D-11 DEPred=-7.84D-12 R=-2.20D+00 Trust test=-2.20D+00 RLast= 2.88D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00192 0.00231 0.00302 0.00352 0.00818 Eigenvalues --- 0.01051 0.01290 0.01493 0.01578 0.01686 Eigenvalues --- 0.01840 0.01869 0.01954 0.02001 0.02043 Eigenvalues --- 0.02097 0.02118 0.02149 0.02155 0.02167 Eigenvalues --- 0.02202 0.02212 0.02227 0.02265 0.02426 Eigenvalues --- 0.02429 0.02523 0.02551 0.02594 0.02612 Eigenvalues --- 0.02767 0.03456 0.03837 0.05087 0.05433 Eigenvalues --- 0.05695 0.05844 0.06497 0.06772 0.07183 Eigenvalues --- 0.07421 0.08195 0.09230 0.10009 0.12074 Eigenvalues --- 0.12681 0.14201 0.15487 0.15790 0.15879 Eigenvalues --- 0.15937 0.15974 0.16002 0.16009 0.16135 Eigenvalues --- 0.16495 0.17394 0.18864 0.19362 0.20376 Eigenvalues --- 0.21976 0.22306 0.22880 0.23307 0.23714 Eigenvalues --- 0.23875 0.24154 0.24396 0.24729 0.24896 Eigenvalues --- 0.25082 0.25231 0.25956 0.26444 0.27735 Eigenvalues --- 0.29617 0.29789 0.30622 0.30812 0.32085 Eigenvalues --- 0.33211 0.34084 0.34361 0.34829 0.34954 Eigenvalues --- 0.34992 0.35259 0.35304 0.35391 0.35430 Eigenvalues --- 0.35434 0.35477 0.35554 0.35706 0.35796 Eigenvalues --- 0.36132 0.36268 0.36686 0.40124 0.42181 Eigenvalues --- 0.42514 0.43508 0.43758 0.45833 0.46398 Eigenvalues --- 0.46597 0.47758 0.48063 0.49036 0.49484 Eigenvalues --- 0.50594 0.50833 0.51579 0.52325 0.53782 Eigenvalues --- 0.54108 0.56339 0.56461 0.57899 0.59894 Eigenvalues --- 0.64040 0.68318 1.28448 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-7.46260658D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56218 0.43782 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001978 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 -0.00000 -0.00000 -0.00000 3.29316 R2 3.24034 0.00000 0.00000 0.00000 0.00000 3.24035 R3 2.53644 0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 -0.00000 -0.00000 0.00000 0.00000 2.55232 R5 1.84796 -0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 -0.00000 -0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 -0.00000 -0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 -0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 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0.00000 0.00000 0.00000 2.52315 R32 2.79137 -0.00000 -0.00000 -0.00000 -0.00000 2.79137 R33 2.05064 -0.00000 -0.00000 0.00000 -0.00000 2.05064 R34 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R36 2.78902 0.00000 -0.00000 -0.00000 -0.00000 2.78902 R37 2.64634 0.00000 -0.00000 -0.00000 -0.00000 2.64634 R38 2.64533 0.00000 0.00000 0.00000 0.00000 2.64533 R39 2.61822 -0.00000 -0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 R41 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R42 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R43 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R44 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 R45 2.61928 -0.00000 -0.00000 -0.00000 -0.00000 2.61927 R46 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R47 2.04723 -0.00000 -0.00000 0.00000 -0.00000 2.04723 A1 1.55370 0.00000 0.00000 0.00000 0.00000 1.55370 A2 1.86579 -0.00000 0.00000 0.00000 0.00000 1.86579 A3 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3.09160 D55 -2.50838 -0.00000 -0.00000 -0.00001 -0.00001 -2.50839 D56 0.51820 -0.00000 -0.00000 -0.00001 -0.00001 0.51820 D57 1.22661 -0.00000 -0.00000 -0.00002 -0.00002 1.22660 D58 -2.02999 -0.00000 -0.00000 -0.00001 -0.00002 -2.03001 D59 -0.22248 0.00000 -0.00000 -0.00001 -0.00001 -0.22249 D60 -2.56453 0.00000 -0.00000 -0.00001 -0.00001 -2.56454 D61 2.28300 0.00000 0.00000 0.00000 0.00000 2.28300 D62 -0.05905 0.00000 0.00000 0.00000 0.00000 -0.05905 D63 3.13257 -0.00000 -0.00000 -0.00000 -0.00000 3.13257 D64 -0.20337 -0.00000 -0.00000 -0.00000 -0.00000 -0.20337 D65 -0.02615 -0.00000 -0.00000 -0.00000 -0.00000 -0.02615 D66 2.92110 0.00000 -0.00000 -0.00000 -0.00000 2.92110 D67 -2.83580 -0.00000 -0.00000 -0.00000 -0.00000 -2.83580 D68 0.48865 0.00000 -0.00000 -0.00000 -0.00000 0.48865 D69 0.49639 -0.00000 -0.00000 -0.00000 -0.00000 0.49639 D70 -2.46235 -0.00000 -0.00000 -0.00000 -0.00000 -2.46235 D71 -0.26150 0.00000 0.00000 0.00000 0.00000 -0.26150 D72 2.68490 0.00000 0.00000 0.00000 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-0.00186 D109 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D110 3.14149 0.00000 0.00000 0.00000 0.00000 3.14150 D111 -3.13895 0.00000 0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 0.00000 0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.419546D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695298 5.257314 7.294694 2 9 0 -1.100810 8.022694 3.891020 3 9 0 3.912805 9.708377 3.997487 4 8 0 3.114892 5.640131 4.848026 5 1 0 3.295250 5.419607 3.912544 6 7 0 5.250491 7.453935 0.932548 7 7 0 4.383818 6.031065 2.448316 8 7 0 4.972026 7.081495 3.069414 9 7 0 2.056587 7.510311 8.469262 10 7 0 -0.504615 9.396272 15.391881 11 6 0 4.574679 6.304211 1.169914 12 6 0 5.477669 7.916541 2.150277 13 6 0 4.954538 7.172619 4.519305 14 6 0 3.552131 6.930091 5.046567 15 6 0 2.440559 8.033172 4.940791 16 6 0 1.079875 7.561388 4.598060 17 6 0 0.133648 8.438836 4.214301 18 6 0 0.374087 9.858633 4.381650 19 6 0 1.662522 10.257983 4.341422 20 6 0 2.679091 9.399451 4.452144 21 6 0 3.098856 7.552769 6.298599 22 6 0 2.318452 6.883476 7.359221 23 6 0 1.041586 5.476939 8.864625 24 6 0 1.332572 6.725912 9.338971 25 6 0 0.939174 7.282747 10.647942 26 6 0 0.403104 6.470678 11.655038 27 6 0 0.027941 7.009336 12.875167 28 6 0 0.191211 8.379803 13.107598 29 6 0 0.732382 9.200524 12.112259 30 6 0 1.102034 8.651027 10.894649 31 6 0 -0.193616 8.942244 14.371014 32 1 0 4.213537 5.650009 0.389904 33 1 0 5.989148 8.831477 2.408612 34 1 0 0.850597 6.506710 4.674706 35 1 0 -0.454804 10.488608 4.698960 36 1 0 3.738305 8.328389 6.707348 37 1 0 0.478299 4.686881 9.339044 38 1 0 0.285272 5.404480 11.496240 39 1 0 -0.384937 6.373609 13.650013 40 1 0 0.859435 10.261567 12.294683 41 1 0 1.521713 9.280160 10.118950 42 1 0 5.338649 8.148585 4.802721 43 1 0 5.601548 6.395939 4.935115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201014 0.000000 3 F 5.966647 5.290481 0.000000 4 O 2.854467 4.936052 4.232105 0.000000 5 H 3.745014 5.108999 4.333836 0.977900 0.000000 6 N 7.611928 7.029585 4.033084 4.814732 4.103880 7 N 5.595911 6.010751 4.018010 2.742556 1.924272 8 N 5.649565 6.200018 2.980567 2.947870 2.506853 9 N 2.566347 5.584979 5.317312 4.210811 5.164205 10 N 9.356015 11.597930 12.224697 11.763600 12.729023 11 C 6.848340 6.524475 4.474550 4.012542 3.153011 12 C 6.916852 6.805721 3.011920 4.247659 3.755424 13 C 4.689758 6.146919 2.790622 2.416791 2.488865 14 C 3.361561 4.917207 2.991577 1.376442 1.906189 15 C 3.715059 3.693700 2.421496 2.487966 2.935730 16 C 3.599909 2.338396 3.604961 2.809805 3.156746 17 C 4.695707 1.342226 3.992589 4.137895 4.382069 18 C 5.603888 2.405558 3.562679 5.052255 5.334623 19 C 5.807717 3.582650 2.341822 4.867297 5.124413 20 C 5.119106 4.061769 1.350629 3.805145 4.063247 21 C 2.869023 4.863585 3.256421 2.400542 3.206588 22 C 1.742666 5.001759 4.671540 2.913129 3.869966 23 C 1.714717 5.983935 7.059603 4.523084 5.441084 24 C 2.543111 6.105994 6.639589 4.952188 5.916472 25 C 3.989784 7.096834 7.678198 6.408663 7.374821 26 C 4.706868 8.059186 9.024344 7.374212 8.331595 27 C 6.082050 9.111305 10.059334 8.708558 9.671151 28 C 6.767722 9.313546 9.930231 9.180100 10.146272 29 C 6.299606 8.505095 8.730551 8.433376 9.386104 30 C 4.982862 7.368727 7.522583 7.048314 8.000129 31 C 8.198841 10.559301 11.183010 10.608367 11.574141 32 H 7.360154 6.791887 5.438331 4.591511 3.647646 33 H 7.421967 7.288290 2.757658 4.939310 4.599973 34 H 3.023053 2.592366 4.481787 2.430644 2.781908 35 H 6.223119 2.674102 4.491862 6.022680 6.354221 36 H 3.735017 5.607333 3.046008 3.327529 4.058108 37 H 2.446598 6.580440 8.095893 5.294293 6.157841 38 H 4.434277 8.161840 9.376237 7.229178 8.159206 39 H 6.779644 9.923200 11.079825 9.500619 10.453335 40 H 7.123278 8.914968 8.858473 9.049721 9.981885 41 H 4.918317 6.873570 6.585818 6.600808 7.521222 42 H 5.276684 6.504897 2.261501 3.352535 3.523523 43 H 4.703496 6.975533 3.834481 2.600440 2.705159 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185735 6.622383 6.151587 0.000000 10 N 15.683311 14.239286 13.681922 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815110 15.415071 12 C 1.322301 2.200080 1.340816 7.197110 14.605389 13 C 3.609925 2.432666 1.452858 4.910633 12.367695 14 C 4.481517 2.872431 2.438885 3.779967 11.382652 15 C 4.929224 3.741273 3.288779 3.587607 10.943371 16 C 5.553518 4.228395 4.209025 3.992841 11.062730 17 C 6.158085 5.194229 5.153935 4.760730 11.236653 18 C 6.438803 5.870775 5.529512 5.005397 11.054913 19 C 5.688288 5.371790 4.760346 4.974339 11.293878 20 C 4.773331 4.274043 3.541527 4.482588 11.393588 21 C 5.782197 4.334903 3.762778 2.408299 9.953456 22 C 7.086918 5.395307 5.048080 1.301417 8.877357 23 C 9.194631 7.255797 7.183831 2.306760 7.768976 24 C 9.303120 7.567961 7.258058 1.376907 6.866135 25 C 10.630412 8.981434 8.587112 2.459074 5.390405 26 C 11.808291 10.040073 9.744798 3.736845 4.831879 27 C 13.042195 11.342394 10.981893 4.876309 3.509264 28 C 13.216860 11.692511 11.194058 5.074427 2.595252 29 C 12.183998 10.806028 10.209697 4.228684 3.510613 30 C 10.857540 9.432648 8.869869 2.845155 4.833406 31 C 14.575518 13.098801 12.564728 6.476459 1.159755 32 H 2.150321 2.100299 3.131170 8.566748 16.166470 33 H 2.149884 3.228152 2.129233 7.344521 14.527671 34 H 5.853208 4.203177 4.460215 4.106128 11.182308 35 H 7.479672 6.953226 6.611680 5.421486 10.748686 36 H 6.033216 4.881981 4.038735 2.569390 9.724395 37 H 10.054828 8.033806 8.076881 3.349518 7.731838 38 H 11.850960 9.952668 9.787207 4.090804 5.633325 39 H 13.952028 12.179343 11.880540 5.838949 3.490690 40 H 12.500492 11.281372 10.589233 4.861731 3.493136 41 H 10.081114 8.808342 8.150751 2.477887 5.650070 42 H 3.933008 3.307388 2.068199 4.962141 12.158568 43 H 4.154894 2.792878 2.084976 5.128232 12.475223 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057803 3.615145 1.517752 0.000000 15 C 4.665114 4.126089 2.690408 1.569576 0.000000 16 C 5.054338 5.045628 3.894915 2.590703 1.480374 17 C 5.792035 5.752525 4.993728 3.828186 2.452385 18 C 6.371353 5.898923 5.311700 4.372463 2.813406 19 C 5.845634 4.983855 4.515360 3.891364 2.431947 20 C 4.893547 3.915310 3.184486 2.685755 1.470507 21 C 5.480909 4.795795 2.598837 1.469956 1.583599 22 C 6.613141 6.179075 3.885573 2.621547 2.680581 23 C 8.507390 8.409099 6.088376 4.795003 4.887527 24 C 8.799010 8.383122 6.045441 4.836617 4.720227 25 C 10.198404 9.654530 7.327719 6.190906 5.948854 26 C 11.285724 10.871164 8.492759 7.334802 7.188443 27 C 12.577082 12.064237 9.701467 8.585638 8.356033 28 C 12.885308 12.174733 9.894713 8.853116 8.477998 29 C 11.953526 11.108890 8.921432 7.939134 7.463948 30 C 10.589489 9.805594 7.594240 6.569982 6.133662 31 C 14.281627 13.511548 11.255719 10.248155 9.833330 32 H 1.080193 3.135937 4.463113 4.874482 5.434472 33 H 3.149947 1.079563 2.877021 4.063635 4.431897 34 H 5.117945 5.456203 4.160520 2.759677 2.220106 35 H 7.433643 6.950219 6.347365 5.370233 3.804047 36 H 5.954829 4.895089 2.757273 2.179012 2.211791 37 H 9.280666 9.332886 7.031748 5.736356 5.864533 38 H 11.217911 10.982643 8.579392 7.389055 7.384388 39 H 13.429650 12.999797 10.607462 9.477841 9.305274 40 H 12.378376 11.390180 9.314933 8.419295 7.845089 41 H 9.912725 9.000488 6.897973 5.947646 5.404867 42 H 4.145197 2.666201 1.086451 2.176198 2.903672 43 H 3.903794 3.175358 1.093047 2.120813 3.559833 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770734 2.379687 1.349505 0.000000 20 C 2.440750 2.731049 2.351353 1.335196 0.000000 21 C 2.639734 3.731203 4.051675 3.634801 2.644964 22 C 3.101234 4.133164 4.636599 4.574348 3.861515 23 C 4.748681 5.587728 6.304115 6.610848 6.126787 24 C 4.820592 5.534778 5.942025 6.128612 5.730794 25 C 6.057930 6.586134 6.798598 7.010525 6.774634 26 C 7.172768 7.701352 8.023793 8.331794 8.101821 27 C 8.361928 8.778682 8.965387 9.276334 9.148146 28 C 8.594868 8.893679 8.852263 9.085051 9.063449 29 C 7.698747 7.957160 7.766840 7.897423 7.906112 30 C 6.390214 6.753506 6.663886 6.770616 6.674812 31 C 9.951842 10.174445 10.047360 10.284412 10.336608 32 H 5.584065 6.248925 6.956143 6.584496 5.737127 33 H 5.523384 6.140160 6.039606 4.948774 3.931297 34 H 1.082030 2.111658 3.398284 3.852577 3.429414 35 H 3.306665 2.186946 1.088400 2.159651 3.326932 36 H 3.479172 4.384181 4.366748 3.691858 2.712021 37 H 5.576882 6.360734 7.164749 7.577320 7.136777 38 H 7.271075 7.890307 8.394329 8.754697 8.444492 39 H 9.246316 9.672992 9.930965 10.292246 10.156022 40 H 8.159508 8.315148 7.938137 7.993705 8.096902 41 H 5.799106 6.123678 5.879481 5.861382 5.785019 42 H 4.303934 5.246192 5.267679 4.263363 2.959869 43 H 4.681603 5.881406 6.294674 5.548313 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540011 1.475884 0.000000 26 C 6.093393 4.721546 3.030113 2.508630 1.400381 27 C 7.278536 5.973938 4.411368 3.779825 2.421906 28 C 7.449889 6.309356 5.210814 4.270903 2.795154 29 C 6.489525 5.520480 4.950538 3.764978 2.421746 30 C 5.130024 4.135596 3.768221 2.485830 1.399849 31 C 8.828074 7.727499 6.622264 5.706385 4.230650 32 H 6.306796 7.326948 9.050531 9.462733 10.891034 33 H 5.012074 6.463533 8.798375 8.610864 9.787102 34 H 2.964109 3.082722 4.318834 4.694222 6.024088 35 H 4.879190 5.269243 6.686462 6.235567 6.900080 36 H 1.085153 2.128073 4.478493 3.909082 4.945380 37 H 4.932031 3.482942 1.080072 2.210753 2.943491 38 H 6.288630 4.841091 2.739098 2.738034 2.162194 39 H 8.220129 6.866028 5.073355 4.653928 3.404737 40 H 6.950224 6.156217 5.889919 4.632596 3.404626 41 H 4.479547 3.740988 4.033404 2.677372 2.146821 42 H 2.758500 4.154249 6.488567 6.216929 7.366931 43 H 3.075843 4.110073 6.089241 6.142229 7.427015 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920408 13.238156 13.615087 12.733349 11.359455 33 H 11.057742 12.182158 12.177372 11.042217 9.794349 34 H 6.994754 8.256935 8.663541 7.911246 6.583996 35 H 8.078786 8.898806 8.693077 7.617452 6.647331 36 H 6.249343 7.317698 7.317631 6.245739 4.958579 37 H 2.924280 4.254502 5.284136 5.303607 4.303882 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406544 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871012 3.393065 2.145382 1.083350 42 H 8.609833 9.729640 9.773462 8.703655 7.437267 43 H 8.496280 9.720380 9.999847 9.115145 7.800454 31 32 33 34 35 31 C 0.000000 32 H 15.024421 0.000000 33 H 13.466176 4.165298 0.000000 34 H 10.051895 5.513876 6.078193 0.000000 35 H 9.798372 7.985825 7.036781 4.190486 0.000000 36 H 8.635311 6.878202 4.878373 3.973539 5.126630 37 H 6.624221 9.745087 9.776401 5.020601 7.487396 38 H 4.583604 11.783133 11.263369 6.933097 8.520509 39 H 2.674757 14.053471 13.154436 9.060928 9.851876 40 H 2.675944 13.200008 11.229137 8.494886 7.711925 41 H 4.597454 10.727453 8.922366 6.146724 5.894342 42 H 11.080978 5.194392 2.573179 4.780665 6.249046 43 H 11.362384 4.810605 3.530623 4.759372 7.313351 36 37 38 39 40 36 H 0.000000 37 H 5.551039 0.000000 38 H 6.588335 2.281601 0.000000 39 H 8.308002 4.709001 2.455022 0.000000 40 H 6.575970 6.321249 4.955649 4.301348 0.000000 41 H 4.178298 4.774429 4.294951 4.954973 2.477012 42 H 2.494200 7.495640 8.824393 10.685718 8.980955 43 H 3.216651 6.968726 8.502595 10.572982 9.570473 41 42 43 41 H 0.000000 42 H 6.641668 0.000000 43 H 7.199717 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248758 0.0642520 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8923473161 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8582301971 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000024 0.000018 -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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1224 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2553 1770. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001492 -0.000000342 0.000000128 2 9 -0.000000109 -0.000002241 -0.000000045 3 9 -0.000001238 0.000001038 -0.000000116 4 8 0.000001372 0.000000521 0.000000041 5 1 0.000001523 0.000000626 0.000000188 6 7 0.000000356 0.000001820 0.000000109 7 7 0.000001114 0.000001281 0.000000102 8 7 0.000000501 0.000001716 0.000000094 9 7 0.000000034 0.000000025 0.000000044 10 7 -0.000001546 -0.000001336 -0.000000095 11 6 0.000001004 0.000001276 0.000000222 12 6 -0.000000094 0.000002006 0.000000058 13 6 0.000000374 0.000001740 0.000000101 14 6 0.000000364 0.000000731 0.000000047 15 6 -0.000000024 0.000000140 -0.000000014 16 6 0.000000038 -0.000000770 -0.000000116 17 6 -0.000000612 -0.000001575 -0.000000152 18 6 -0.000001269 -0.000001082 -0.000000027 19 6 -0.000001691 -0.000000540 -0.000000071 20 6 -0.000001344 0.000000281 -0.000000197 21 6 0.000000090 0.000000629 0.000000013 22 6 0.000000518 0.000000118 0.000000054 23 6 0.000001374 -0.000000680 0.000000054 24 6 0.000000433 -0.000000489 -0.000000027 25 6 0.000000112 -0.000000641 -0.000000046 26 6 0.000000535 -0.000000986 0.000000003 27 6 0.000000122 -0.000000969 0.000000015 28 6 -0.000000769 -0.000001016 -0.000000012 29 6 -0.000001237 -0.000000779 0.000000039 30 6 -0.000000765 -0.000000525 -0.000000039 31 6 -0.000000997 -0.000001411 -0.000000444 32 1 0.000001470 0.000001085 0.000000152 33 1 -0.000000661 0.000002325 0.000000093 34 1 0.000000786 -0.000001023 -0.000000027 35 1 -0.000001836 -0.000001860 -0.000000143 36 1 -0.000000520 0.000001068 0.000000045 37 1 0.000001835 -0.000000984 0.000000062 38 1 0.000001243 -0.000001035 0.000000004 39 1 0.000000524 -0.000001373 -0.000000102 40 1 -0.000001893 -0.000000673 -0.000000161 41 1 -0.000001158 -0.000000300 -0.000000079 42 1 -0.000000292 0.000002016 0.000000077 43 1 0.000000839 0.000002189 0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002325 RMS 0.000000915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000484 RMS 0.000000102 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 32 33 44 101 DE= 2.14D-11 DEPred=-1.42D-11 R=-1.51D+00 Trust test=-1.51D+00 RLast= 6.57D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 -1 1 Eigenvalues --- 0.00160 0.00235 0.00280 0.00491 0.00848 Eigenvalues --- 0.01096 0.01283 0.01506 0.01589 0.01722 Eigenvalues --- 0.01841 0.01881 0.01945 0.02004 0.02047 Eigenvalues --- 0.02097 0.02120 0.02148 0.02155 0.02170 Eigenvalues --- 0.02202 0.02212 0.02229 0.02280 0.02417 Eigenvalues --- 0.02432 0.02509 0.02563 0.02595 0.02627 Eigenvalues --- 0.02797 0.03593 0.04646 0.05088 0.05348 Eigenvalues --- 0.05689 0.05829 0.06511 0.06808 0.07148 Eigenvalues --- 0.07368 0.08184 0.09147 0.09810 0.12097 Eigenvalues --- 0.12655 0.13339 0.15548 0.15791 0.15858 Eigenvalues --- 0.15920 0.15974 0.16002 0.16009 0.16126 Eigenvalues --- 0.16455 0.17411 0.18902 0.19294 0.20378 Eigenvalues --- 0.21893 0.22039 0.22879 0.23131 0.23681 Eigenvalues --- 0.23867 0.24152 0.24455 0.24783 0.24889 Eigenvalues --- 0.25070 0.25227 0.25894 0.26145 0.27398 Eigenvalues --- 0.29595 0.30083 0.30656 0.31001 0.32077 Eigenvalues --- 0.33166 0.34301 0.34365 0.34898 0.34962 Eigenvalues --- 0.35020 0.35262 0.35308 0.35394 0.35432 Eigenvalues --- 0.35438 0.35467 0.35557 0.35730 0.35880 Eigenvalues --- 0.36129 0.36384 0.36794 0.40323 0.42210 Eigenvalues --- 0.42472 0.43058 0.44139 0.45812 0.46394 Eigenvalues --- 0.46615 0.47938 0.48146 0.49133 0.49462 Eigenvalues --- 0.50468 0.50694 0.51661 0.52325 0.53680 Eigenvalues --- 0.54252 0.56316 0.56404 0.57894 0.60093 Eigenvalues --- 0.64065 0.68763 1.28332 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-2.53114873D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59788859D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 -0.00000 -0.00000 3.29316 R2 3.24035 -0.00000 0.00000 0.00000 0.00000 3.24035 R3 2.53644 -0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 0.00000 0.00000 -0.00000 -0.00000 2.55231 R5 1.84796 -0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 0.00000 0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 -0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53377 R12 2.74550 -0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 0.00000 0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 0.00000 0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 -0.00000 0.00000 0.00000 0.00000 2.04127 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 0.00000 0.00000 -0.00000 -0.00000 2.86813 R19 2.05309 0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R21 2.96607 0.00000 0.00000 -0.00001 -0.00001 2.96606 R22 2.77781 0.00000 0.00000 0.00000 0.00000 2.77782 R23 2.79750 0.00000 0.00000 0.00001 0.00001 2.79751 R24 2.77886 0.00000 0.00000 0.00000 0.00000 2.77886 R25 2.99257 -0.00000 0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 -0.00000 0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R28 2.73954 0.00000 0.00000 0.00000 0.00000 2.73955 R29 2.55019 -0.00000 0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 -0.00000 0.00000 -0.00000 -0.00000 2.52315 R32 2.79137 0.00000 0.00000 -0.00000 -0.00000 2.79137 R33 2.05064 0.00000 0.00000 0.00000 0.00000 2.05064 R34 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R35 2.04104 -0.00000 0.00000 0.00000 0.00000 2.04104 R36 2.78902 0.00000 0.00000 0.00000 0.00000 2.78902 R37 2.64634 0.00000 0.00000 -0.00000 -0.00000 2.64634 R38 2.64533 0.00000 0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 R41 2.64485 -0.00000 0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 -0.00000 0.00000 0.00000 0.00000 2.04842 R43 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R44 2.71270 -0.00000 0.00000 0.00000 0.00000 2.71270 R45 2.61927 -0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 R47 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.55370 0.00000 0.00000 -0.00000 -0.00000 1.55370 A2 1.86579 0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79392 -0.00000 0.00000 -0.00000 -0.00000 1.79392 A4 1.79324 -0.00000 0.00000 -0.00000 -0.00000 1.79324 A5 1.90961 0.00000 0.00000 0.00000 0.00000 1.90961 A6 2.09550 -0.00000 0.00000 0.00000 0.00000 2.09550 A7 2.27783 0.00000 0.00000 -0.00001 -0.00001 2.27783 A8 1.94999 -0.00000 0.00000 0.00000 0.00000 1.94999 A9 2.00108 0.00000 0.00000 0.00000 0.00000 2.00108 A10 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A11 2.12379 -0.00000 0.00000 0.00000 0.00000 2.12379 A12 1.92690 -0.00000 0.00000 0.00000 0.00000 1.92690 A13 2.21214 0.00000 0.00000 -0.00000 -0.00000 2.21213 A14 2.14415 -0.00000 0.00000 0.00000 0.00000 2.14415 A15 1.92601 0.00000 0.00000 0.00000 0.00000 1.92601 A16 1.88853 -0.00000 0.00000 -0.00000 -0.00000 1.88853 A17 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A18 1.96016 0.00000 0.00000 -0.00000 -0.00000 1.96016 A19 1.87680 -0.00000 0.00000 0.00000 0.00000 1.87680 A20 1.90688 -0.00000 0.00000 -0.00000 -0.00000 1.90688 A21 1.97487 -0.00000 0.00000 0.00000 0.00000 1.97487 A22 2.00859 -0.00000 0.00000 0.00000 0.00000 2.00860 A23 2.00633 -0.00000 0.00000 0.00000 0.00000 2.00633 A24 2.11608 0.00000 0.00000 0.00000 0.00000 2.11609 A25 2.10962 0.00000 0.00000 -0.00001 -0.00001 2.10962 A26 2.02926 -0.00000 0.00000 0.00000 0.00000 2.02926 A27 2.16578 0.00000 0.00000 0.00000 0.00000 2.16578 A28 1.94794 -0.00000 0.00000 -0.00000 -0.00000 1.94794 A29 2.07592 -0.00000 0.00000 -0.00000 -0.00000 2.07591 A30 2.09364 0.00000 0.00000 0.00000 0.00000 2.09365 A31 2.09936 0.00000 0.00000 -0.00000 -0.00000 2.09936 A32 2.08174 -0.00000 0.00000 -0.00000 -0.00000 2.08174 A33 2.10196 -0.00000 0.00000 0.00000 0.00000 2.10196 A34 2.10946 0.00000 0.00000 -0.00000 -0.00000 2.10946 A35 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A36 2.08154 -0.00000 0.00000 0.00000 0.00000 2.08154 A37 2.03166 0.00000 0.00000 -0.00001 -0.00001 2.03166 A38 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A39 2.17064 0.00000 0.00000 0.00000 0.00000 2.17064 A40 2.13431 0.00000 0.00000 0.00001 0.00001 2.13432 A41 2.06297 0.00000 0.00000 0.00000 0.00000 2.06298 A42 2.11820 0.00000 0.00000 0.00000 0.00000 2.11820 A43 2.09611 -0.00000 0.00000 -0.00001 -0.00001 2.09610 A44 2.19267 0.00000 0.00000 -0.00000 -0.00000 2.19267 A45 2.02851 0.00000 0.00000 0.00000 0.00000 2.02851 A46 2.13351 -0.00000 0.00000 -0.00000 -0.00000 2.13351 A47 1.92954 0.00000 0.00000 0.00000 0.00000 1.92954 A48 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A49 1.99225 -0.00000 0.00000 -0.00000 -0.00000 1.99225 A50 2.19586 0.00000 0.00000 0.00000 0.00000 2.19586 A51 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A52 1.93209 0.00000 0.00000 0.00000 0.00000 1.93209 A53 2.10284 0.00000 0.00000 -0.00000 -0.00000 2.10283 A54 2.24820 -0.00000 0.00000 0.00000 0.00000 2.24820 A55 1.99670 0.00000 0.00000 -0.00000 -0.00000 1.99670 A56 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A57 2.20879 -0.00000 0.00000 0.00000 0.00000 2.20879 A58 2.11891 0.00000 0.00000 0.00000 0.00000 2.11891 A59 2.08757 -0.00000 0.00000 -0.00000 -0.00000 2.08757 A60 2.07671 -0.00000 0.00000 -0.00000 -0.00000 2.07671 A61 2.10775 -0.00000 0.00000 0.00000 0.00000 2.10775 A62 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A63 2.07351 0.00000 0.00000 -0.00000 -0.00000 2.07350 A64 2.08904 0.00000 0.00000 0.00000 0.00000 2.08904 A65 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A66 2.09439 0.00000 0.00000 -0.00000 -0.00000 2.09439 A67 2.09603 0.00000 0.00000 -0.00000 -0.00000 2.09603 A68 2.09272 -0.00000 0.00000 0.00000 0.00000 2.09272 A69 2.09443 -0.00000 0.00000 0.00000 0.00000 2.09443 A70 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A71 2.09417 0.00000 0.00000 -0.00000 -0.00000 2.09417 A72 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A73 2.10749 -0.00000 0.00000 0.00000 0.00000 2.10749 A74 2.07889 -0.00000 0.00000 -0.00000 -0.00000 2.07889 A75 2.09681 0.00000 0.00000 -0.00000 -0.00000 2.09681 A76 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 A77 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D2 3.13443 0.00000 0.00000 0.00001 0.00001 3.13444 D3 -0.00873 -0.00000 0.00000 0.00000 0.00000 -0.00873 D4 3.12197 -0.00000 0.00000 0.00000 0.00000 3.12197 D5 -0.84940 -0.00000 0.00000 -0.00002 -0.00002 -0.84942 D6 1.68805 0.00000 0.00000 -0.00001 -0.00001 1.68804 D7 2.91111 -0.00000 0.00000 -0.00001 -0.00001 2.91109 D8 -0.00816 -0.00000 0.00000 0.00000 0.00000 -0.00815 D9 3.13412 -0.00000 0.00000 0.00000 0.00000 3.13412 D10 0.00732 0.00000 0.00000 -0.00000 -0.00000 0.00732 D11 -3.13052 -0.00000 0.00000 0.00000 0.00000 -3.13051 D12 -0.00058 0.00000 0.00000 -0.00000 -0.00000 -0.00058 D13 3.11970 0.00000 0.00000 0.00001 0.00001 3.11971 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13673 0.00000 0.00000 0.00000 0.00000 -3.13673 D16 -0.00450 -0.00000 0.00000 0.00000 0.00000 -0.00450 D17 3.13350 -0.00000 0.00000 -0.00000 -0.00000 3.13350 D18 -3.12184 -0.00000 0.00000 -0.00001 -0.00001 -3.12185 D19 0.01617 0.00000 0.00000 -0.00001 -0.00001 0.01616 D20 -0.84256 0.00000 0.00000 0.00003 0.00003 -0.84253 D21 -2.99357 0.00000 0.00000 0.00003 0.00003 -2.99354 D22 1.21627 0.00000 0.00000 0.00003 0.00003 1.21630 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0.00000 0.00000 0.00002 0.00002 2.44945 D42 -0.10031 0.00000 0.00000 0.00001 0.00001 -0.10030 D43 0.07800 -0.00000 0.00000 -0.00001 -0.00001 0.07799 D44 2.67106 -0.00000 0.00000 -0.00000 -0.00000 2.67106 D45 -2.39295 -0.00000 0.00000 0.00000 0.00000 -2.39295 D46 0.20010 -0.00000 0.00000 0.00000 0.00000 0.20011 D47 -2.89968 -0.00000 0.00000 -0.00003 -0.00003 -2.89971 D48 0.25884 -0.00000 0.00000 -0.00002 -0.00002 0.25881 D49 -0.27817 -0.00000 0.00000 -0.00002 -0.00002 -0.27820 D50 2.88035 -0.00000 0.00000 -0.00002 -0.00002 2.88032 D51 2.27673 -0.00000 0.00000 -0.00003 -0.00003 2.27670 D52 -0.84794 -0.00000 0.00000 -0.00003 -0.00003 -0.84796 D53 0.06502 0.00000 0.00000 0.00004 0.00004 0.06506 D54 3.09160 0.00000 0.00000 0.00003 0.00003 3.09163 D55 -2.50839 0.00000 0.00000 0.00004 0.00004 -2.50835 D56 0.51820 0.00000 0.00000 0.00002 0.00002 0.51822 D57 1.22660 0.00000 0.00000 0.00005 0.00005 1.22664 D58 -2.03001 0.00000 0.00000 0.00004 0.00004 -2.02997 D59 -0.22249 -0.00000 0.00000 0.00001 0.00001 -0.22248 D60 -2.56454 0.00000 0.00000 0.00001 0.00001 -2.56453 D61 2.28300 -0.00000 0.00000 -0.00000 -0.00000 2.28300 D62 -0.05905 -0.00000 0.00000 -0.00000 -0.00000 -0.05905 D63 3.13257 0.00000 0.00000 0.00001 0.00001 3.13257 D64 -0.20337 0.00000 0.00000 0.00001 0.00001 -0.20336 D65 -0.02615 0.00000 0.00000 0.00000 0.00000 -0.02615 D66 2.92110 -0.00000 0.00000 0.00001 0.00001 2.92110 D67 -2.83580 -0.00000 0.00000 0.00001 0.00001 -2.83579 D68 0.48865 -0.00000 0.00000 0.00001 0.00001 0.48866 D69 0.49639 0.00000 0.00000 0.00001 0.00001 0.49639 D70 -2.46235 0.00000 0.00000 0.00001 0.00001 -2.46234 D71 -0.26150 -0.00000 0.00000 -0.00000 -0.00000 -0.26150 D72 2.68490 -0.00000 0.00000 -0.00001 -0.00001 2.68490 D73 2.76702 0.00000 0.00000 -0.00002 -0.00002 2.76700 D74 -0.25585 -0.00000 0.00000 -0.00001 -0.00001 -0.25586 D75 -0.07125 -0.00000 0.00000 0.00000 0.00000 -0.07124 D76 3.05464 0.00000 0.00000 0.00001 0.00001 3.05465 D77 1.26042 -0.00000 0.00000 -0.00000 -0.00000 1.26042 D78 -1.89687 0.00000 0.00000 0.00000 0.00000 -1.89687 D79 -2.68650 -0.00000 0.00000 -0.00000 -0.00000 -2.68650 D80 0.43939 0.00000 0.00000 0.00001 0.00001 0.43939 D81 0.00837 -0.00000 0.00000 -0.00000 -0.00000 0.00837 D82 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D83 -3.12118 0.00000 0.00000 -0.00000 -0.00000 -3.12118 D84 0.01011 -0.00000 0.00000 -0.00000 -0.00000 0.01010 D85 -2.95280 -0.00000 0.00000 -0.00006 -0.00006 -2.95286 D86 0.18932 -0.00000 0.00000 -0.00005 -0.00005 0.18926 D87 0.19953 -0.00000 0.00000 -0.00006 -0.00006 0.19948 D88 -2.94154 -0.00000 0.00000 -0.00005 -0.00005 -2.94159 D89 -3.13219 0.00000 0.00000 0.00000 0.00000 -3.13219 D90 0.02199 0.00000 0.00000 -0.00000 -0.00000 0.02199 D91 0.00888 0.00000 0.00000 -0.00000 -0.00000 0.00888 D92 -3.12012 -0.00000 0.00000 -0.00000 -0.00000 -3.12012 D93 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D94 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D95 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D96 3.13567 -0.00000 0.00000 0.00000 0.00000 3.13567 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D99 3.12442 0.00000 0.00000 0.00000 0.00000 3.12443 D100 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D104 -0.00421 -0.00000 0.00000 0.00000 0.00000 -0.00421 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D110 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 -0.00000 0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 0.00000 -0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-7.080619D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695329 5.257303 7.294699 2 9 0 -1.100842 8.022672 3.891110 3 9 0 3.912758 9.708370 3.997416 4 8 0 3.114908 5.640127 4.848020 5 1 0 3.295251 5.419613 3.912532 6 7 0 5.250527 7.453933 0.932539 7 7 0 4.383808 6.031085 2.448301 8 7 0 4.972030 7.081503 3.069402 9 7 0 2.056602 7.510306 8.469259 10 7 0 -0.504648 9.396297 15.391853 11 6 0 4.574690 6.304224 1.169900 12 6 0 5.477703 7.916535 2.150270 13 6 0 4.954539 7.172633 4.519294 14 6 0 3.552135 6.930092 5.046556 15 6 0 2.440556 8.033161 4.940790 16 6 0 1.079866 7.561370 4.598080 17 6 0 0.133622 8.438817 4.214362 18 6 0 0.374057 9.858615 4.381725 19 6 0 1.662489 10.257965 4.341458 20 6 0 2.679069 9.399443 4.452134 21 6 0 3.098865 7.552767 6.298594 22 6 0 2.318471 6.883469 7.359221 23 6 0 1.041614 5.476929 8.864627 24 6 0 1.332588 6.725907 9.338969 25 6 0 0.939181 7.282748 10.647936 26 6 0 0.403050 6.470694 11.655011 27 6 0 0.027877 7.009358 12.875135 28 6 0 0.191199 8.379816 13.107581 29 6 0 0.732431 9.200522 12.112262 30 6 0 1.102091 8.651018 10.894657 31 6 0 -0.193639 8.942264 14.370991 32 1 0 4.213542 5.650030 0.389887 33 1 0 5.989198 8.831462 2.408608 34 1 0 0.850599 6.506688 4.674712 35 1 0 -0.454823 10.488582 4.699078 36 1 0 3.738310 8.328394 6.707338 37 1 0 0.478334 4.686868 9.339047 38 1 0 0.285174 5.404503 11.496201 39 1 0 -0.385051 6.373644 13.649964 40 1 0 0.859524 10.261557 12.294698 41 1 0 1.521817 9.280140 10.118974 42 1 0 5.338636 8.148607 4.802703 43 1 0 5.601559 6.395965 4.935109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200986 0.000000 3 F 5.966663 5.290470 0.000000 4 O 2.854469 4.936066 4.232103 0.000000 5 H 3.745017 5.109013 4.333816 0.977900 0.000000 6 N 7.611945 7.029687 4.033061 4.814744 4.103891 7 N 5.595912 6.010782 4.017969 2.742555 1.924273 8 N 5.649567 6.200063 2.980553 2.947872 2.506858 9 N 2.566346 5.584928 5.317347 4.210814 5.164205 10 N 9.356018 11.597818 12.224732 11.763605 12.729025 11 C 6.848351 6.524546 4.474506 4.012549 3.153018 12 C 6.916864 6.805810 3.011922 4.247669 3.755434 13 C 4.689756 6.146936 2.790632 2.416791 2.488870 14 C 3.361561 4.917213 2.991584 1.376442 1.906187 15 C 3.715055 3.693703 2.421500 2.487965 2.935721 16 C 3.599899 2.338396 3.604953 2.809811 3.156744 17 C 4.695683 1.342227 3.992580 4.137904 4.382077 18 C 5.603860 2.405560 3.562677 5.052260 5.334628 19 C 5.807696 3.582646 2.341822 4.867294 5.124407 20 C 5.119105 4.061770 1.350627 3.805146 4.063238 21 C 2.869023 4.863572 3.256450 2.400545 3.206588 22 C 1.742666 5.001728 4.671568 2.913132 3.869966 23 C 1.714717 5.983878 7.059625 4.523087 5.441086 24 C 2.543112 6.105928 6.639620 4.952191 5.916474 25 C 3.989785 7.096751 7.678230 6.408667 7.374822 26 C 4.706870 8.059063 9.024376 7.374222 8.331602 27 C 6.082052 9.111176 10.059367 8.708566 9.671157 28 C 6.767724 9.313445 9.930265 9.180104 10.146274 29 C 6.299608 8.505032 8.730586 8.433376 9.386102 30 C 4.982864 7.368678 7.522618 7.048313 8.000125 31 C 8.198844 10.559194 11.183044 10.608372 11.574143 32 H 7.360167 6.791957 5.438277 4.591519 3.647653 33 H 7.421981 7.288389 2.757694 4.939321 4.599984 34 H 3.023055 2.592366 4.481776 2.430650 2.781902 35 H 6.223076 2.674111 4.491862 6.022680 6.354224 36 H 3.735018 5.607317 3.046054 3.327532 4.058109 37 H 2.446596 6.580381 8.095911 5.294294 6.157841 38 H 4.434279 8.161695 9.376269 7.229193 8.159218 39 H 6.779646 9.923049 11.079858 9.500631 10.453343 40 H 7.123280 8.914928 8.858507 9.049718 9.981879 41 H 4.918318 6.873563 6.585853 6.600802 7.521214 42 H 5.276681 6.504902 2.261521 3.352535 3.523526 43 H 4.703493 6.975550 3.834494 2.600445 2.705177 6 7 8 9 10 6 N 0.000000 7 N 2.252385 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185749 6.622380 6.151589 0.000000 10 N 15.683322 14.239284 13.681925 7.618351 0.000000 11 C 1.354596 1.321116 2.090490 7.815116 15.415074 12 C 1.322301 2.200080 1.340815 7.197122 14.605401 13 C 3.609924 2.432669 1.452858 4.910630 12.367698 14 C 4.481527 2.872425 2.438886 3.779968 11.382654 15 C 4.929252 3.741262 3.288785 3.587602 10.943358 16 C 5.553571 4.228399 4.209047 3.992824 11.062693 17 C 6.158171 5.194249 5.153972 4.760686 11.236568 18 C 6.438893 5.870793 5.529548 5.005341 11.054808 19 C 5.688351 5.371790 4.760367 4.974303 11.293812 20 C 4.773359 4.274028 3.541534 4.482588 11.393574 21 C 5.782211 4.334899 3.762780 2.408299 9.953455 22 C 7.086933 5.395304 5.048082 1.301417 8.877358 23 C 9.194646 7.255797 7.183833 2.306759 7.768980 24 C 9.303136 7.567960 7.258061 1.376907 6.866136 25 C 10.630426 8.981432 8.587115 2.459074 5.390407 26 C 11.808311 10.040080 9.744812 3.736849 4.831879 27 C 13.042213 11.342399 10.981906 4.876312 3.509264 28 C 13.216872 11.692509 11.194061 5.074427 2.595253 29 C 12.184005 10.806018 10.209690 4.228680 3.510613 30 C 10.857547 9.432637 8.869860 2.845149 4.833407 31 C 14.575530 13.098798 12.564731 6.476459 1.159755 32 H 2.150320 2.100300 3.131169 8.566754 16.166472 33 H 2.149884 3.228152 2.129233 7.344539 14.527688 34 H 5.853248 4.203174 4.460228 4.106127 11.182291 35 H 7.479768 6.953246 6.611714 5.421406 10.748535 36 H 6.033224 4.881976 4.038735 2.569392 9.724397 37 H 10.054843 8.033805 8.076883 3.349517 7.731846 38 H 11.850986 9.952684 9.787232 4.090813 5.633324 39 H 13.952049 12.179352 11.880559 5.838953 3.490689 40 H 12.500493 11.281357 10.589218 4.861724 3.493137 41 H 10.081116 8.808324 8.150733 2.477875 5.650071 42 H 3.933002 3.307386 2.068197 4.962138 12.158569 43 H 4.154887 2.792896 2.084978 5.128226 12.475226 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480927 2.537590 0.000000 14 C 4.057806 3.615156 1.517751 0.000000 15 C 4.665122 4.126120 2.690405 1.569572 0.000000 16 C 5.054367 5.045680 3.894921 2.590706 1.480377 17 C 5.792091 5.752604 4.993740 3.828189 2.452386 18 C 6.371407 5.899005 5.311707 4.372462 2.813406 19 C 5.845661 4.983919 4.515361 3.891357 2.431941 20 C 4.893548 3.915347 3.184486 2.685754 1.470510 21 C 5.480914 4.795809 2.598833 1.469958 1.583597 22 C 6.613148 6.179088 3.885570 2.621548 2.680579 23 C 8.507400 8.409111 6.088375 4.795004 4.887520 24 C 8.799018 8.383135 6.045441 4.836619 4.720220 25 C 10.198411 9.654542 7.327720 6.190908 5.948845 26 C 11.285736 10.871185 8.492775 7.334811 7.188428 27 C 12.577091 12.064257 9.701481 8.585646 8.356017 28 C 12.885313 12.174745 9.894714 8.853119 8.477986 29 C 11.953526 11.108893 8.921418 7.939130 7.463942 30 C 10.589489 9.805598 7.594224 6.569976 6.133658 31 C 14.281631 13.511560 11.255721 10.248158 9.833317 32 H 1.080193 3.135937 4.463115 4.874483 5.434475 33 H 3.149947 1.079563 2.877017 4.063650 4.431940 34 H 5.117963 5.456241 4.160524 2.759680 2.220108 35 H 7.433703 6.950303 6.347364 5.370224 3.804042 36 H 5.954831 4.895098 2.757269 2.179015 2.211791 37 H 9.280675 9.332896 7.031747 5.736356 5.864525 38 H 11.217929 10.982673 8.579423 7.389072 7.384371 39 H 13.429662 12.999821 10.607485 9.477853 9.305255 40 H 12.378371 11.390176 9.314908 8.419286 7.845086 41 H 9.912720 9.000483 6.897941 5.947633 5.404871 42 H 4.145192 2.666195 1.086451 2.176196 2.903664 43 H 3.903802 3.175342 1.093047 2.120814 3.559830 16 17 18 19 20 16 C 0.000000 17 C 1.346302 0.000000 18 C 2.412946 1.449705 0.000000 19 C 2.770727 2.379681 1.349503 0.000000 20 C 2.440750 2.731050 2.351356 1.335194 0.000000 21 C 2.639731 3.731189 4.051654 3.634784 2.644968 22 C 3.101224 4.133136 4.636563 4.574323 3.861516 23 C 4.748661 5.587683 6.304063 6.610813 6.126783 24 C 4.820570 5.534725 5.941961 6.128571 5.730790 25 C 6.057902 6.586068 6.798518 7.010475 6.774627 26 C 7.172721 7.701257 8.023686 8.331727 8.101807 27 C 8.361880 8.778583 8.965273 9.276263 9.148129 28 C 8.594835 8.893601 8.852166 9.084990 9.063438 29 C 7.698731 7.957110 7.766771 7.897379 7.906108 30 C 6.390204 6.753466 6.663828 6.770579 6.674811 31 C 9.951807 10.174363 10.047259 10.284348 10.336594 32 H 5.584088 6.248975 6.956192 6.584516 5.737121 33 H 5.523446 6.140251 6.039705 4.948861 3.931355 34 H 1.082030 2.111658 3.398286 3.852571 3.429413 35 H 3.306666 2.186950 1.088400 2.159650 3.326933 36 H 3.479170 4.384165 4.366721 3.691838 2.712026 37 H 5.576861 6.360688 7.164697 7.577285 7.136772 38 H 7.271017 7.890198 8.394212 8.754624 8.444476 39 H 9.246258 9.672877 9.930837 10.292165 10.156002 40 H 8.159503 8.315116 7.938084 7.993672 8.096901 41 H 5.799117 6.123672 5.879457 5.861367 5.785028 42 H 4.303933 5.246193 5.267674 4.263355 2.959863 43 H 4.681610 5.881416 6.294677 5.548310 4.218423 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423833 0.000000 24 C 3.612106 2.217249 1.367337 0.000000 25 C 4.863530 3.588525 2.540012 1.475885 0.000000 26 C 6.093399 4.721550 3.030112 2.508631 1.400381 27 C 7.278541 5.973942 4.411369 3.779826 2.421907 28 C 7.449888 6.309357 5.210817 4.270904 2.795155 29 C 6.489518 5.520477 4.950542 3.764979 2.421746 30 C 5.130015 4.135592 3.768225 2.485829 1.399848 31 C 8.828073 7.727500 6.622268 5.706387 4.230652 32 H 6.306800 7.326955 9.050542 9.462741 10.891041 33 H 5.012093 6.463550 8.798389 8.610881 9.787119 34 H 2.964115 3.082726 4.318828 4.694215 6.024078 35 H 4.879155 5.269189 6.686388 6.235475 6.899965 36 H 1.085153 2.128074 4.478495 3.909084 4.945382 37 H 4.932030 3.482941 1.080072 2.210754 2.943495 38 H 6.288643 4.841100 2.739093 2.738036 2.162194 39 H 8.220137 6.866033 5.073354 4.653929 3.404737 40 H 6.950213 6.156212 5.889924 4.632596 3.404626 41 H 4.479531 3.740979 4.033409 2.677372 2.146821 42 H 2.758494 4.154245 6.488566 6.216929 7.366931 43 H 3.075835 4.110066 6.089240 6.142227 7.427015 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787387 2.424782 1.398981 0.000000 30 C 2.412594 2.787701 2.408383 1.386061 0.000000 31 C 3.720382 2.454135 1.435497 2.454823 3.721376 32 H 11.920418 13.238164 13.615091 12.733350 11.359456 33 H 11.057768 12.182183 12.177389 11.042224 9.794355 34 H 6.994724 8.256905 8.663526 7.911249 6.584004 35 H 8.078637 8.898646 8.692937 7.617347 6.647242 36 H 6.249358 7.317710 7.317633 6.245728 4.958566 37 H 2.924277 4.254502 5.284143 5.303618 4.303892 38 H 1.084380 2.131483 3.384947 3.871605 3.401334 39 H 2.147175 1.083975 2.156611 3.406542 3.871659 40 H 3.871461 3.406662 2.156012 1.084081 2.147741 41 H 3.391759 3.871011 3.393066 2.145383 1.083350 42 H 8.609851 9.729656 9.773462 8.703638 7.437247 43 H 8.496303 9.720401 9.999848 9.115124 7.800429 31 32 33 34 35 31 C 0.000000 32 H 15.024424 0.000000 33 H 13.466192 4.165297 0.000000 34 H 10.051879 5.513890 6.078240 0.000000 35 H 9.798225 7.985884 7.036881 4.190489 0.000000 36 H 8.635313 6.878202 4.878386 3.973544 5.126586 37 H 6.624229 9.745098 9.776414 5.020592 7.487321 38 H 4.583604 11.783148 11.263405 6.933054 8.520349 39 H 2.674758 14.053481 13.154467 9.060887 9.851698 40 H 2.675944 13.200006 11.229136 8.494899 7.711841 41 H 4.597455 10.727452 8.922362 6.146751 5.894295 42 H 11.080979 5.194388 2.573172 4.780665 6.249031 43 H 11.362387 4.810618 3.530597 4.759379 7.313343 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588361 2.281584 0.000000 39 H 8.308021 4.708997 2.455021 0.000000 40 H 6.575950 6.321261 4.955649 4.301347 0.000000 41 H 4.178268 4.774441 4.294951 4.954972 2.477012 42 H 2.494194 7.495638 8.824427 10.685744 8.980924 43 H 3.216641 6.968725 8.502640 10.573018 9.570437 41 42 43 41 H 0.000000 42 H 6.641628 0.000000 43 H 7.199668 1.777193 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248764 0.0642521 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8928553301 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8587382064 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000063 -0.000054 0.000037 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2874 1865. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 595. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 3241 3132. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001467 -0.000000233 0.000000184 2 9 0.000000388 -0.000001973 -0.000000091 3 9 -0.000000675 0.000001130 -0.000000142 4 8 0.000001330 0.000000547 -0.000000321 5 1 0.000001504 0.000000450 0.000000518 6 7 0.000000638 0.000001611 0.000000657 7 7 0.000001194 0.000001179 -0.000000182 8 7 0.000000854 0.000002065 0.000000874 9 7 -0.000000002 0.000000292 -0.000000233 10 7 -0.000001515 -0.000001232 0.000000110 11 6 0.000000650 0.000001093 -0.000000329 12 6 -0.000000484 0.000002630 -0.000000786 13 6 0.000001014 0.000001838 -0.000000119 14 6 0.000000051 0.000000837 0.000000699 15 6 -0.000000003 0.000000380 -0.000000746 16 6 0.000000434 -0.000000676 0.000000048 17 6 -0.000001474 -0.000001809 -0.000000227 18 6 -0.000001500 -0.000001215 -0.000000042 19 6 -0.000001168 -0.000000181 -0.000000243 20 6 -0.000002198 -0.000000517 0.000000504 21 6 0.000000334 0.000000636 -0.000000228 22 6 0.000000530 0.000000360 0.000000035 23 6 0.000001033 -0.000001025 0.000000070 24 6 0.000000560 -0.000000670 0.000000162 25 6 0.000000088 -0.000000951 -0.000000115 26 6 0.000000417 -0.000001240 0.000000186 27 6 0.000000073 -0.000001748 -0.000000012 28 6 -0.000000755 -0.000000735 0.000000174 29 6 -0.000000995 -0.000000451 -0.000000598 30 6 -0.000000776 0.000000102 0.000000172 31 6 -0.000001013 -0.000001601 -0.000000666 32 1 0.000001470 0.000001024 0.000000334 33 1 -0.000000677 0.000002119 0.000000228 34 1 0.000000807 -0.000000877 0.000000145 35 1 -0.000001921 -0.000001988 -0.000000288 36 1 -0.000000521 0.000000730 0.000000082 37 1 0.000001883 -0.000000858 0.000000113 38 1 0.000001299 -0.000000868 0.000000097 39 1 0.000000663 -0.000001384 -0.000000137 40 1 -0.000001935 -0.000000677 -0.000000203 41 1 -0.000001319 -0.000000342 0.000000056 42 1 -0.000000258 0.000001862 0.000000129 43 1 0.000000509 0.000002364 0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002630 RMS 0.000000970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000648 RMS 0.000000169 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 31 32 33 41 44 102 DE= 2.09D-11 DEPred=-7.08D-11 R=-2.95D-01 Trust test=-2.95D-01 RLast= 1.95D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 -1 Eigenvalues --- 0.00194 0.00251 0.00326 0.00540 0.00880 Eigenvalues --- 0.01094 0.01225 0.01479 0.01616 0.01714 Eigenvalues --- 0.01804 0.01904 0.01919 0.02045 0.02050 Eigenvalues --- 0.02085 0.02104 0.02148 0.02156 0.02174 Eigenvalues --- 0.02201 0.02213 0.02243 0.02271 0.02432 Eigenvalues --- 0.02443 0.02521 0.02551 0.02582 0.02616 Eigenvalues --- 0.02808 0.03555 0.04548 0.05070 0.05402 Eigenvalues --- 0.05726 0.05840 0.06510 0.06763 0.06886 Eigenvalues --- 0.07445 0.08195 0.09248 0.09668 0.12054 Eigenvalues --- 0.12611 0.14066 0.15391 0.15735 0.15877 Eigenvalues --- 0.15928 0.15973 0.16001 0.16008 0.16110 Eigenvalues --- 0.16419 0.17357 0.18695 0.19117 0.20365 Eigenvalues --- 0.21887 0.22411 0.22743 0.23002 0.23713 Eigenvalues --- 0.23844 0.24016 0.24422 0.24770 0.24909 Eigenvalues --- 0.25072 0.25128 0.25946 0.26314 0.27961 Eigenvalues --- 0.29307 0.29787 0.30408 0.30767 0.32002 Eigenvalues --- 0.33206 0.33901 0.34341 0.34742 0.34956 Eigenvalues --- 0.35003 0.35267 0.35311 0.35396 0.35429 Eigenvalues --- 0.35438 0.35450 0.35559 0.35716 0.35791 Eigenvalues --- 0.36140 0.36219 0.36593 0.39957 0.42120 Eigenvalues --- 0.42244 0.42525 0.43681 0.45837 0.46423 Eigenvalues --- 0.46618 0.47471 0.48041 0.48793 0.49327 Eigenvalues --- 0.50511 0.50839 0.51582 0.52232 0.53944 Eigenvalues --- 0.54318 0.56341 0.57226 0.57936 0.59909 Eigenvalues --- 0.64037 0.67321 1.28365 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-2.55947308D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59418 0.40582 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001701 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24035 -0.00000 -0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 -0.00000 -0.00000 -0.00000 -0.00000 2.53644 R4 2.55231 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 -0.00000 -0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 0.00000 -0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 0.00000 0.00000 0.00000 0.00000 2.55982 R8 2.49879 -0.00000 -0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 -0.00000 -0.00000 -0.00000 -0.00000 2.49655 R11 2.53377 0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 -0.00000 -0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R14 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R15 2.19162 0.00000 0.00000 0.00000 0.00000 2.19162 R16 2.04127 -0.00000 -0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86813 0.00000 0.00000 0.00000 0.00000 2.86814 R19 2.05309 -0.00000 -0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R21 2.96606 -0.00000 0.00000 -0.00000 0.00000 2.96606 R22 2.77782 -0.00000 -0.00000 -0.00000 -0.00000 2.77782 R23 2.79751 -0.00000 -0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 -0.00000 -0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 0.00000 0.00000 0.00000 0.00000 2.99257 R26 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R27 2.04474 -0.00000 -0.00000 0.00000 -0.00000 2.04474 R28 2.73955 0.00000 -0.00000 0.00000 -0.00000 2.73954 R29 2.55019 0.00000 0.00000 0.00000 0.00000 2.55019 R30 2.05678 -0.00000 0.00000 0.00000 0.00000 2.05678 R31 2.52315 -0.00000 0.00000 0.00000 0.00000 2.52315 R32 2.79137 0.00000 0.00000 -0.00000 -0.00000 2.79137 R33 2.05064 -0.00000 -0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04104 -0.00000 -0.00000 -0.00000 -0.00000 2.04104 R36 2.78902 -0.00000 -0.00000 0.00000 -0.00000 2.78902 R37 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R38 2.64533 0.00000 0.00000 0.00000 0.00000 2.64533 R39 2.61822 -0.00000 -0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 -0.00000 -0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R42 2.04842 -0.00000 -0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R44 2.71270 -0.00000 -0.00000 -0.00000 -0.00000 2.71270 R45 2.61928 -0.00000 -0.00000 -0.00000 -0.00000 2.61928 R46 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 -0.00000 -0.00000 -0.00000 -0.00000 2.04723 A1 1.55370 0.00000 0.00000 0.00000 0.00000 1.55370 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86579 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-0.00000 0.00000 0.00000 0.00000 0.02199 D91 0.00888 -0.00000 0.00000 -0.00000 0.00000 0.00888 D92 -3.12012 0.00000 0.00000 -0.00000 0.00000 -3.12012 D93 3.13415 0.00000 0.00000 -0.00000 -0.00000 3.13415 D94 -0.00644 0.00000 0.00000 -0.00000 -0.00000 -0.00644 D95 -0.00693 0.00000 -0.00000 -0.00000 -0.00000 -0.00693 D96 3.13567 0.00000 -0.00000 0.00000 0.00000 3.13567 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14009 0.00000 0.00000 -0.00000 0.00000 -3.14009 D99 3.12443 -0.00000 -0.00000 0.00000 -0.00000 3.12443 D100 -0.01088 -0.00000 -0.00000 0.00000 -0.00000 -0.01088 D101 -0.00138 -0.00000 -0.00000 -0.00000 -0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13395 -0.00000 -0.00000 0.00000 -0.00000 3.13395 D104 -0.00421 -0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D105 0.00330 -0.00000 -0.00000 0.00000 -0.00000 0.00330 D106 -3.14002 -0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D107 3.14146 -0.00000 -0.00000 0.00000 0.00000 3.14146 D108 -0.00186 -0.00000 -0.00000 0.00000 0.00000 -0.00186 D109 0.00091 0.00000 0.00000 -0.00000 0.00000 0.00091 D110 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.849215D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695310 5.257313 7.294694 2 9 0 -1.100828 8.022669 3.891067 3 9 0 3.912773 9.708377 3.997448 4 8 0 3.114909 5.640130 4.848028 5 1 0 3.295265 5.419606 3.912545 6 7 0 5.250501 7.453935 0.932542 7 7 0 4.383823 6.031073 2.448314 8 7 0 4.972030 7.081504 3.069408 9 7 0 2.056599 7.510310 8.469261 10 7 0 -0.504632 9.396285 15.391867 11 6 0 4.574688 6.304213 1.169911 12 6 0 5.477677 7.916545 2.150270 13 6 0 4.954541 7.172635 4.519300 14 6 0 3.552136 6.930094 5.046563 15 6 0 2.440557 8.033164 4.940786 16 6 0 1.079871 7.561371 4.598067 17 6 0 0.133631 8.438816 4.214331 18 6 0 0.374064 9.858614 4.381689 19 6 0 1.662496 10.257970 4.341440 20 6 0 2.679073 9.399445 4.452135 21 6 0 3.098861 7.552772 6.298595 22 6 0 2.318463 6.883475 7.359221 23 6 0 1.041598 5.476937 8.864623 24 6 0 1.332583 6.725911 9.338970 25 6 0 0.939181 7.282748 10.647940 26 6 0 0.403054 6.470691 11.655015 27 6 0 0.027886 7.009351 12.875141 28 6 0 0.191208 8.379809 13.107590 29 6 0 0.732436 9.200518 12.112272 30 6 0 1.102092 8.651018 10.894664 31 6 0 -0.193626 8.942254 14.371002 32 1 0 4.213547 5.650009 0.389903 33 1 0 5.989157 8.831482 2.408602 34 1 0 0.850603 6.506690 4.674705 35 1 0 -0.454824 10.488581 4.699021 36 1 0 3.738302 8.328400 6.707341 37 1 0 0.478314 4.686878 9.339042 38 1 0 0.285177 5.404501 11.496203 39 1 0 -0.385039 6.373635 13.649970 40 1 0 0.859529 10.261553 12.294710 41 1 0 1.521814 9.280142 10.118982 42 1 0 5.338642 8.148606 4.802710 43 1 0 5.601559 6.395964 4.935114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200987 0.000000 3 F 5.966653 5.290475 0.000000 4 O 2.854467 4.936062 4.232105 0.000000 5 H 3.745013 5.109015 4.333830 0.977900 0.000000 6 N 7.611932 7.029632 4.033073 4.814736 4.103884 7 N 5.595909 6.010773 4.017993 2.742555 1.924272 8 N 5.649567 6.200043 2.980561 2.947872 2.506856 9 N 2.566346 5.584955 5.317330 4.210811 5.164204 10 N 9.356016 11.597873 12.224715 11.763601 12.729023 11 C 6.848341 6.524513 4.474531 4.012543 3.153013 12 C 6.916857 6.805760 3.011918 4.247663 3.755428 13 C 4.689761 6.146929 2.790627 2.416792 2.488867 14 C 3.361561 4.917212 2.991581 1.376442 1.906188 15 C 3.715054 3.693701 2.421497 2.487965 2.935726 16 C 3.599896 2.338396 3.604957 2.809809 3.156749 17 C 4.695683 1.342226 3.992585 4.137902 4.382080 18 C 5.603861 2.405559 3.562678 5.052258 5.334632 19 C 5.807698 3.582648 2.341822 4.867297 5.124417 20 C 5.119100 4.061768 1.350628 3.805146 4.063246 21 C 2.869024 4.863578 3.256435 2.400543 3.206588 22 C 1.742667 5.001741 4.671554 2.913129 3.869965 23 C 1.714717 5.983896 7.059612 4.523084 5.441083 24 C 2.543111 6.105958 6.639604 4.952188 5.916472 25 C 3.989784 7.096792 7.678214 6.408663 7.374820 26 C 4.706869 8.059106 9.024360 7.374216 8.331597 27 C 6.082051 9.111224 10.059351 8.708561 9.671153 28 C 6.767723 9.313496 9.930249 9.180100 10.146272 29 C 6.299608 8.505081 8.730569 8.433373 9.386102 30 C 4.982864 7.368722 7.522602 7.048311 8.000126 31 C 8.198842 10.559247 11.183027 10.608368 11.574141 32 H 7.360153 6.791925 5.438308 4.591512 3.647647 33 H 7.421973 7.288331 2.757670 4.939315 4.599977 34 H 3.023047 2.592367 4.481781 2.430648 2.781908 35 H 6.223083 2.674104 4.491863 6.022680 6.354228 36 H 3.735019 5.607322 3.046031 3.327531 4.058109 37 H 2.446597 6.580397 8.095900 5.294292 6.157839 38 H 4.434278 8.161735 9.376254 7.229186 8.159211 39 H 6.779644 9.923098 11.079842 9.500624 10.453338 40 H 7.123280 8.914978 8.858491 9.049717 9.981881 41 H 4.918318 6.873603 6.585837 6.600802 7.521218 42 H 5.276686 6.504900 2.261512 3.352536 3.523524 43 H 4.703501 6.975543 3.834488 2.600442 2.705164 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185740 6.622381 6.151587 0.000000 10 N 15.683315 14.239284 13.681923 7.618351 0.000000 11 C 1.354596 1.321116 2.090491 7.815111 15.415071 12 C 1.322300 2.200080 1.340816 7.197114 14.605394 13 C 3.609925 2.432667 1.452858 4.910631 12.367696 14 C 4.481520 2.872428 2.438886 3.779967 11.382653 15 C 4.929231 3.741266 3.288779 3.587609 10.943369 16 C 5.553537 4.228398 4.209035 3.992838 11.062716 17 C 6.158124 5.194244 5.153955 4.760710 11.236611 18 C 6.438846 5.870790 5.529531 5.005367 11.054857 19 C 5.688320 5.371797 4.760359 4.974320 11.293842 20 C 4.773342 4.274039 3.541531 4.482589 11.393582 21 C 5.782202 4.334901 3.762779 2.408299 9.953456 22 C 7.086923 5.395304 5.048081 1.301417 8.877358 23 C 9.194635 7.255795 7.183832 2.306760 7.768978 24 C 9.303125 7.567959 7.258059 1.376907 6.866135 25 C 10.630416 8.981432 8.587113 2.459074 5.390406 26 C 11.808300 10.040076 9.744808 3.736849 4.831879 27 C 13.042203 11.342396 10.981902 4.876312 3.509264 28 C 13.216864 11.692509 11.194059 5.074427 2.595252 29 C 12.183999 10.806021 10.209690 4.228680 3.510613 30 C 10.857541 9.432641 8.869860 2.845150 4.833406 31 C 14.575522 13.098798 12.564729 6.476459 1.159755 32 H 2.150321 2.100299 3.131170 8.566748 16.166468 33 H 2.149884 3.228152 2.129233 7.344528 14.527679 34 H 5.853218 4.203174 4.460219 4.106134 11.182307 35 H 7.479718 6.953242 6.611699 5.421444 10.748606 36 H 6.033220 4.881980 4.038736 2.569389 9.724394 37 H 10.054831 8.033803 8.076882 3.349518 7.731842 38 H 11.850973 9.952677 9.787226 4.090812 5.633324 39 H 13.952038 12.179348 11.880554 5.838953 3.490690 40 H 12.500489 11.281362 10.589219 4.861725 3.493137 41 H 10.081112 8.808331 8.150735 2.477877 5.650070 42 H 3.933007 3.307387 2.068199 4.962139 12.158568 43 H 4.154892 2.792884 2.084977 5.128227 12.475222 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057803 3.615149 1.517752 0.000000 15 C 4.665113 4.126097 2.690405 1.569573 0.000000 16 C 5.054349 5.045647 3.894918 2.590705 1.480375 17 C 5.792064 5.752559 4.993735 3.828188 2.452385 18 C 6.371383 5.898959 5.311703 4.372462 2.813405 19 C 5.845652 4.983884 4.515361 3.891362 2.431945 20 C 4.893548 3.915324 3.184486 2.685754 1.470508 21 C 5.480909 4.795800 2.598836 1.469957 1.583600 22 C 6.613142 6.179080 3.885572 2.621547 2.680582 23 C 8.507391 8.409103 6.088378 4.795003 4.887523 24 C 8.799011 8.383127 6.045442 4.836617 4.720227 25 C 10.198405 9.654535 7.327720 6.190907 5.948854 26 C 11.285727 10.871176 8.492773 7.334808 7.188436 27 C 12.577084 12.064249 9.701479 8.585643 8.356026 28 C 12.885309 12.174738 9.894713 8.853117 8.477997 29 C 11.953524 11.108888 8.921419 7.939130 7.463954 30 C 10.589487 9.805592 7.594225 6.569976 6.133670 31 C 14.281627 13.511553 11.255720 10.248156 9.833328 32 H 1.080193 3.135937 4.463113 4.874480 5.434469 33 H 3.149947 1.079563 2.877020 4.063641 4.431910 34 H 5.117947 5.456214 4.160522 2.759679 2.220107 35 H 7.433676 6.950257 6.347364 5.370227 3.804044 36 H 5.954831 4.895094 2.757273 2.179014 2.211793 37 H 9.280665 9.332889 7.031750 5.736356 5.864528 38 H 11.217918 10.982663 8.579419 7.389067 7.384377 39 H 13.429653 12.999813 10.607482 9.477849 9.305263 40 H 12.378372 11.390172 9.314910 8.419287 7.845099 41 H 9.912722 9.000478 6.897945 5.947635 5.404882 42 H 4.145195 2.666200 1.086451 2.176198 2.903668 43 H 3.903797 3.175354 1.093047 2.120814 3.559830 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412946 1.449704 0.000000 19 C 2.770732 2.379686 1.349504 0.000000 20 C 2.440749 2.731049 2.351353 1.335195 0.000000 21 C 2.639733 3.731195 4.051661 3.634790 2.644965 22 C 3.101230 4.133147 4.636576 4.574331 3.861514 23 C 4.748667 5.587696 6.304078 6.610823 6.126780 24 C 4.820583 5.534749 5.941988 6.128588 5.730791 25 C 6.057920 6.586100 6.798554 7.010497 6.774631 26 C 7.172739 7.701290 8.023723 8.331750 8.101810 27 C 8.361900 8.778621 8.965315 9.276289 9.148135 28 C 8.594856 8.893641 8.852211 9.085019 9.063444 29 C 7.698753 7.957149 7.766816 7.897408 7.906115 30 C 6.390224 6.753502 6.663870 6.770605 6.674818 31 C 9.951829 10.174405 10.047306 10.284378 10.336602 32 H 5.584073 6.248952 6.956173 6.584513 5.737126 33 H 5.523407 6.140197 6.039647 4.948810 3.931319 34 H 1.082030 2.111659 3.398285 3.852575 3.429412 35 H 3.306666 2.186947 1.088400 2.159651 3.326932 36 H 3.479171 4.384169 4.366728 3.691843 2.712021 37 H 5.576866 6.360700 7.164710 7.577294 7.136770 38 H 7.271032 7.890227 8.394244 8.754645 8.444478 39 H 9.246277 9.672915 9.930879 10.292191 10.156007 40 H 8.159525 8.315156 7.938132 7.993702 8.096910 41 H 5.799137 6.123706 5.879497 5.861393 5.785035 42 H 4.303934 5.246193 5.267676 4.263359 2.959866 43 H 4.681606 5.881412 6.294675 5.548311 4.218423 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540012 1.475885 0.000000 26 C 6.093398 4.721550 3.030111 2.508630 1.400382 27 C 7.278541 5.973941 4.411368 3.779826 2.421907 28 C 7.449889 6.309357 5.210816 4.270904 2.795154 29 C 6.489520 5.520477 4.950541 3.764978 2.421746 30 C 5.130017 4.135593 3.768225 2.485830 1.399849 31 C 8.828073 7.727499 6.622266 5.706386 4.230651 32 H 6.306796 7.326948 9.050530 9.462733 10.891034 33 H 5.012081 6.463539 8.798381 8.610871 9.787110 34 H 2.964114 3.082727 4.318829 4.694223 6.024089 35 H 4.879169 5.269210 6.686411 6.235513 6.900018 36 H 1.085153 2.128073 4.478495 3.909082 4.945380 37 H 4.932031 3.482941 1.080072 2.210753 2.943493 38 H 6.288641 4.841099 2.739093 2.738036 2.162194 39 H 8.220136 6.866032 5.073353 4.653929 3.404737 40 H 6.950215 6.156213 5.889923 4.632596 3.404626 41 H 4.479535 3.740981 4.033409 2.677372 2.146821 42 H 2.758498 4.154248 6.488569 6.216930 7.366931 43 H 3.075839 4.110070 6.089244 6.142229 7.427014 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412594 2.787701 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920408 13.238155 13.615087 12.733349 11.359455 33 H 11.057759 12.182174 12.177379 11.042215 9.794346 34 H 6.994736 8.256918 8.663540 7.911263 6.584018 35 H 8.078690 8.898707 8.693003 7.617413 6.647301 36 H 6.249355 7.317707 7.317630 6.245726 4.958564 37 H 2.924275 4.254500 5.284139 5.303615 4.303889 38 H 1.084380 2.131483 3.384946 3.871606 3.401334 39 H 2.147174 1.083975 2.156611 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609849 9.729654 9.773462 8.703639 7.437249 43 H 8.496300 9.720397 9.999846 9.115124 7.800431 31 32 33 34 35 31 C 0.000000 32 H 15.024419 0.000000 33 H 13.466183 4.165298 0.000000 34 H 10.051894 5.513875 6.078208 0.000000 35 H 9.798294 7.985860 7.036824 4.190488 0.000000 36 H 8.635310 6.878202 4.878381 3.973543 5.126601 37 H 6.624224 9.745085 9.776406 5.020593 7.487342 38 H 4.583604 11.783134 11.263395 6.933063 8.520396 39 H 2.674758 14.053470 13.154457 9.060900 9.851758 40 H 2.675944 13.200008 11.229128 8.494914 7.711910 41 H 4.597454 10.727453 8.922354 6.146764 5.894353 42 H 11.080978 5.194391 2.573178 4.780666 6.249038 43 H 11.362383 4.810610 3.530615 4.759375 7.313346 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588357 2.281584 0.000000 39 H 8.308017 4.708995 2.455021 0.000000 40 H 6.575949 6.321258 4.955649 4.301348 0.000000 41 H 4.178268 4.774439 4.294951 4.954973 2.477011 42 H 2.494200 7.495642 8.824424 10.685741 8.980927 43 H 3.216648 6.968730 8.502635 10.573012 9.570438 41 42 43 41 H 0.000000 42 H 6.641633 0.000000 43 H 7.199673 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248763 0.0642521 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8928512920 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8587341658 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000019 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1312. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1805 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2450 2230. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001602 -0.000000211 0.000000053 2 9 -0.000000206 -0.000002278 -0.000000152 3 9 -0.000001411 0.000000970 -0.000000004 4 8 0.000001361 0.000000511 0.000000065 5 1 0.000001487 0.000000577 0.000000127 6 7 0.000000338 0.000001637 0.000000310 7 7 0.000001072 0.000001231 0.000000174 8 7 0.000000482 0.000001841 0.000000134 9 7 -0.000000063 0.000000003 -0.000000175 10 7 -0.000001459 -0.000001385 -0.000000151 11 6 0.000000993 0.000001395 -0.000000159 12 6 0.000000004 0.000002061 0.000000041 13 6 0.000000367 0.000001749 0.000000195 14 6 0.000000572 0.000000969 0.000000096 15 6 -0.000000240 -0.000000012 0.000000332 16 6 0.000000011 -0.000000814 -0.000000134 17 6 -0.000000386 -0.000001414 -0.000000120 18 6 -0.000001453 -0.000001147 -0.000000177 19 6 -0.000001861 -0.000000745 -0.000000125 20 6 -0.000000803 0.000000546 -0.000000144 21 6 0.000000014 0.000000567 -0.000000074 22 6 0.000000402 0.000000178 0.000000041 23 6 0.000001272 -0.000000722 0.000000103 24 6 0.000000503 -0.000000410 0.000000082 25 6 0.000000093 -0.000000658 -0.000000057 26 6 0.000000553 -0.000000974 0.000000048 27 6 0.000000177 -0.000001217 -0.000000060 28 6 -0.000000737 -0.000000975 -0.000000055 29 6 -0.000001221 -0.000000734 -0.000000142 30 6 -0.000000825 -0.000000474 -0.000000070 31 6 -0.000001100 -0.000001294 -0.000000202 32 1 0.000001482 0.000001053 0.000000178 33 1 -0.000000685 0.000002250 0.000000069 34 1 0.000000783 -0.000000937 0.000000037 35 1 -0.000001796 -0.000001852 -0.000000147 36 1 -0.000000417 0.000000927 -0.000000001 37 1 0.000001823 -0.000001026 0.000000089 38 1 0.000001285 -0.000001049 0.000000033 39 1 0.000000592 -0.000001400 -0.000000046 40 1 -0.000001918 -0.000000623 -0.000000159 41 1 -0.000001219 -0.000000292 -0.000000067 42 1 -0.000000306 0.000001975 0.000000080 43 1 0.000000840 0.000002202 0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002278 RMS 0.000000917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000050 Search for a local minimum. Step number 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 32 33 44 103 DE= -3.87D-11 DEPred=-3.85D-11 R= 1.00D+00 Trust test= 1.00D+00 RLast= 9.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 Eigenvalues --- 0.00121 0.00192 0.00274 0.00467 0.00824 Eigenvalues --- 0.01120 0.01264 0.01495 0.01594 0.01699 Eigenvalues --- 0.01828 0.01884 0.01965 0.02016 0.02024 Eigenvalues --- 0.02095 0.02101 0.02150 0.02157 0.02173 Eigenvalues --- 0.02200 0.02212 0.02228 0.02268 0.02412 Eigenvalues --- 0.02445 0.02534 0.02556 0.02606 0.02619 Eigenvalues --- 0.02873 0.03591 0.04546 0.05107 0.05276 Eigenvalues --- 0.05730 0.05875 0.06500 0.06829 0.07015 Eigenvalues --- 0.07389 0.08178 0.09223 0.09947 0.12023 Eigenvalues --- 0.12688 0.14136 0.15535 0.15782 0.15880 Eigenvalues --- 0.15933 0.15974 0.16001 0.16007 0.16123 Eigenvalues --- 0.16513 0.17387 0.18714 0.19232 0.20385 Eigenvalues --- 0.21979 0.22374 0.22768 0.22931 0.23719 Eigenvalues --- 0.23865 0.24172 0.24465 0.24794 0.24907 Eigenvalues --- 0.25067 0.25195 0.25935 0.26421 0.27622 Eigenvalues --- 0.29461 0.30104 0.30528 0.30990 0.32111 Eigenvalues --- 0.33177 0.34200 0.34300 0.34847 0.34954 Eigenvalues --- 0.35052 0.35272 0.35312 0.35396 0.35431 Eigenvalues --- 0.35435 0.35478 0.35595 0.35674 0.35791 Eigenvalues --- 0.36148 0.36282 0.36715 0.40088 0.42130 Eigenvalues --- 0.42501 0.43081 0.44288 0.45827 0.46447 Eigenvalues --- 0.46628 0.47827 0.48046 0.49136 0.49566 Eigenvalues --- 0.50612 0.50828 0.51640 0.52286 0.54009 Eigenvalues --- 0.54104 0.56362 0.56853 0.57938 0.60063 Eigenvalues --- 0.64056 0.67944 1.28335 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-3.85759550D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74285 0.25715 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29316 -0.00000 -0.00000 -0.00000 -0.00000 3.29316 R2 3.24034 0.00000 0.00000 0.00000 0.00000 3.24035 R3 2.53644 0.00000 0.00000 -0.00000 0.00000 2.53644 R4 2.55232 -0.00000 -0.00000 0.00000 -0.00000 2.55232 R5 1.84796 0.00000 0.00000 -0.00000 0.00000 1.84796 R6 2.60110 0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 -0.00000 -0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 -0.00000 0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 0.00000 -0.00000 0.00000 -0.00000 2.55997 R10 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 -0.00000 -0.00000 0.00000 -0.00000 2.53378 R12 2.74550 0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 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-0.00000 -0.00000 0.00000 -0.00000 0.00091 D110 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D111 -3.13895 -0.00000 -0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 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 0.000009 0.000004 NO Predicted change in Energy=-9.063011D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695318 5.257308 7.294698 2 9 0 -1.100829 8.022674 3.891072 3 9 0 3.912774 9.708374 3.997443 4 8 0 3.114905 5.640129 4.848024 5 1 0 3.295255 5.419609 3.912539 6 7 0 5.250514 7.453934 0.932541 7 7 0 4.383810 6.031081 2.448308 8 7 0 4.972028 7.081505 3.069406 9 7 0 2.056594 7.510310 8.469259 10 7 0 -0.504632 9.396288 15.391865 11 6 0 4.574684 6.304220 1.169906 12 6 0 5.477690 7.916540 2.150271 13 6 0 4.954539 7.172632 4.519298 14 6 0 3.552134 6.930092 5.046561 15 6 0 2.440557 8.033165 4.940790 16 6 0 1.079870 7.561374 4.598071 17 6 0 0.133631 8.438819 4.214336 18 6 0 0.374066 9.858617 4.381694 19 6 0 1.662498 10.257969 4.341442 20 6 0 2.679075 9.399445 4.452137 21 6 0 3.098862 7.552769 6.298596 22 6 0 2.318463 6.883473 7.359221 23 6 0 1.041604 5.476933 8.864627 24 6 0 1.332581 6.725910 9.338969 25 6 0 0.939178 7.282748 10.647938 26 6 0 0.403061 6.470690 11.655018 27 6 0 0.027893 7.009351 12.875144 28 6 0 0.191205 8.379811 13.107588 29 6 0 0.732423 9.200521 12.112265 30 6 0 1.102079 8.651021 10.894658 31 6 0 -0.193628 8.942256 14.371000 32 1 0 4.213538 5.650022 0.389896 33 1 0 5.989181 8.831469 2.408607 34 1 0 0.850600 6.506693 4.674711 35 1 0 -0.454820 10.488585 4.699030 36 1 0 3.738308 8.328393 6.707343 37 1 0 0.478323 4.686873 9.339048 38 1 0 0.285193 5.404498 11.496209 39 1 0 -0.385023 6.373633 13.649977 40 1 0 0.859508 10.261558 12.294700 41 1 0 1.521794 9.280145 10.118972 42 1 0 5.338642 8.148602 4.802711 43 1 0 5.601556 6.395958 4.935110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200996 0.000000 3 F 5.966656 5.290474 0.000000 4 O 2.854468 4.936060 4.232103 0.000000 5 H 3.745015 5.109008 4.333825 0.977900 0.000000 6 N 7.611939 7.029646 4.033072 4.814740 4.103888 7 N 5.595910 6.010763 4.017981 2.742554 1.924272 8 N 5.649567 6.200043 2.980556 2.947873 2.506858 9 N 2.566346 5.584947 5.317332 4.210812 5.164205 10 N 9.356016 11.597866 12.224717 11.763603 12.729023 11 C 6.848346 6.524513 4.474522 4.012546 3.153016 12 C 6.916862 6.805775 3.011922 4.247667 3.755432 13 C 4.689758 6.146929 2.790627 2.416792 2.488869 14 C 3.361561 4.917211 2.991581 1.376442 1.906188 15 C 3.715057 3.693702 2.421498 2.487965 2.935725 16 C 3.599902 2.338396 3.604956 2.809809 3.156746 17 C 4.695691 1.342226 3.992584 4.137901 4.382075 18 C 5.603869 2.405559 3.562678 5.052258 5.334627 19 C 5.807703 3.582647 2.341822 4.867295 5.124411 20 C 5.119105 4.061769 1.350628 3.805146 4.063242 21 C 2.869024 4.863578 3.256438 2.400543 3.206588 22 C 1.742666 5.001739 4.671556 2.913131 3.869966 23 C 1.714717 5.983900 7.059616 4.523086 5.441085 24 C 2.543111 6.105953 6.639607 4.952190 5.916473 25 C 3.989784 7.096785 7.678217 6.408665 7.374821 26 C 4.706869 8.059106 9.024363 7.374218 8.331599 27 C 6.082051 9.111223 10.059354 8.708563 9.671154 28 C 6.767723 9.313488 9.930251 9.180102 10.146273 29 C 6.299608 8.505066 8.730572 8.433375 9.386102 30 C 4.982864 7.368707 7.522604 7.048313 8.000127 31 C 8.198842 10.559240 11.183030 10.608369 11.574142 32 H 7.360159 6.791922 5.438297 4.591514 3.647649 33 H 7.421979 7.288354 2.757685 4.939319 4.599982 34 H 3.023052 2.592367 4.481781 2.430647 2.781905 35 H 6.223090 2.674106 4.491863 6.022679 6.354223 36 H 3.735017 5.607325 3.046037 3.327530 4.058108 37 H 2.446597 6.580405 8.095904 5.294294 6.157841 38 H 4.434277 8.161741 9.376256 7.229188 8.159213 39 H 6.779644 9.923101 11.079845 9.500626 10.453339 40 H 7.123280 8.914959 8.858494 9.049718 9.981881 41 H 4.918318 6.873582 6.585840 6.600804 7.521218 42 H 5.276683 6.504901 2.261514 3.352536 3.523526 43 H 4.703496 6.975542 3.834488 2.600442 2.705167 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185745 6.622379 6.151588 0.000000 10 N 15.683318 14.239282 13.681923 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815112 15.415071 12 C 1.322300 2.200080 1.340816 7.197120 14.605397 13 C 3.609925 2.432667 1.452858 4.910632 12.367696 14 C 4.481525 2.872425 2.438886 3.779967 11.382652 15 C 4.929241 3.741261 3.288781 3.587604 10.943364 16 C 5.553551 4.228392 4.209036 3.992830 11.062709 17 C 6.158138 5.194235 5.153955 4.760702 11.236604 18 C 6.438858 5.870780 5.529531 5.005361 11.054851 19 C 5.688328 5.371785 4.760356 4.974316 11.293839 20 C 4.773349 4.274029 3.541529 4.482587 11.393579 21 C 5.782207 4.334898 3.762779 2.408299 9.953455 22 C 7.086929 5.395303 5.048082 1.301417 8.877357 23 C 9.194642 7.255796 7.183833 2.306760 7.768978 24 C 9.303131 7.567959 7.258060 1.376907 6.866135 25 C 10.630422 8.981431 8.587114 2.459074 5.390406 26 C 11.808305 10.040076 9.744808 3.736849 4.831879 27 C 13.042208 11.342396 10.981902 4.876311 3.509264 28 C 13.216869 11.692507 11.194059 5.074426 2.595252 29 C 12.184004 10.806019 10.209691 4.228680 3.510613 30 C 10.857546 9.432639 8.869862 2.845150 4.833406 31 C 14.575526 13.098796 12.564729 6.476458 1.159756 32 H 2.150321 2.100299 3.131170 8.566749 16.166468 33 H 2.149884 3.228152 2.129233 7.344536 14.527684 34 H 5.853233 4.203172 4.460222 4.106125 11.182298 35 H 7.479731 6.953232 6.611698 5.421434 10.748596 36 H 6.033223 4.881976 4.038734 2.569391 9.724395 37 H 10.054839 8.033805 8.076884 3.349518 7.731842 38 H 11.850978 9.952678 9.787226 4.090811 5.633324 39 H 13.952043 12.179347 11.880554 5.838952 3.490690 40 H 12.500493 11.281359 10.589221 4.861726 3.493136 41 H 10.081117 8.808328 8.150737 2.477878 5.650069 42 H 3.933007 3.307387 2.068199 4.962140 12.158567 43 H 4.154888 2.792888 2.084977 5.128230 12.475225 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480927 2.537593 0.000000 14 C 4.057804 3.615154 1.517752 0.000000 15 C 4.665116 4.126109 2.690405 1.569573 0.000000 16 C 5.054352 5.045660 3.894919 2.590705 1.480375 17 C 5.792065 5.752574 4.993735 3.828188 2.452386 18 C 6.371382 5.898974 5.311703 4.372462 2.813406 19 C 5.845648 4.983895 4.515360 3.891360 2.431944 20 C 4.893545 3.915334 3.184486 2.685754 1.470508 21 C 5.480911 4.795806 2.598835 1.469957 1.583598 22 C 6.613144 6.179086 3.885572 2.621548 2.680580 23 C 8.507396 8.409109 6.088377 4.795004 4.887523 24 C 8.799014 8.383132 6.045442 4.836618 4.720223 25 C 10.198407 9.654540 7.327720 6.190907 5.948850 26 C 11.285731 10.871180 8.492772 7.334808 7.188434 27 C 12.577087 12.064252 9.701478 8.585643 8.356023 28 C 12.885310 12.174742 9.894714 8.853117 8.477992 29 C 11.953525 11.108893 8.921421 7.939131 7.463947 30 C 10.589488 9.805597 7.594228 6.569977 6.133663 31 C 14.281628 13.511556 11.255720 10.248156 9.833323 32 H 1.080193 3.135937 4.463114 4.874481 5.434470 33 H 3.149947 1.079563 2.877020 4.063648 4.431927 34 H 5.117954 5.456228 4.160522 2.759679 2.220107 35 H 7.433676 6.950271 6.347364 5.370226 3.804043 36 H 5.954830 4.895097 2.757271 2.179013 2.211793 37 H 9.280671 9.332895 7.031749 5.736357 5.864529 38 H 11.217922 10.982666 8.579416 7.389067 7.384376 39 H 13.429656 12.999815 10.607480 9.477849 9.305261 40 H 12.378372 11.390178 9.314914 8.419288 7.845091 41 H 9.912721 9.000485 6.897950 5.947637 5.404874 42 H 4.145195 2.666201 1.086451 2.176198 2.903668 43 H 3.903798 3.175349 1.093047 2.120813 3.559830 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412946 1.449705 0.000000 19 C 2.770730 2.379684 1.349504 0.000000 20 C 2.440750 2.731050 2.351354 1.335195 0.000000 21 C 2.639732 3.731195 4.051662 3.634790 2.644966 22 C 3.101227 4.133146 4.636576 4.574331 3.861514 23 C 4.748668 5.587699 6.304082 6.610826 6.126783 24 C 4.820578 5.534745 5.941985 6.128586 5.730791 25 C 6.057914 6.586095 6.798549 7.010494 6.774629 26 C 7.172737 7.701290 8.023723 8.331750 8.101811 27 C 8.361897 8.778619 8.965314 9.276289 9.148135 28 C 8.594849 8.893634 8.852205 9.085015 9.063442 29 C 7.698742 7.957137 7.766804 7.897401 7.906111 30 C 6.390213 6.753490 6.663858 6.770598 6.674814 31 C 9.951822 10.174398 10.047300 10.284374 10.336600 32 H 5.584074 6.248950 6.956168 6.584504 5.737120 33 H 5.523426 6.140219 6.039671 4.948832 3.931337 34 H 1.082030 2.111659 3.398285 3.852573 3.429413 35 H 3.306665 2.186948 1.088400 2.159651 3.326933 36 H 3.479171 4.384172 4.366733 3.691847 2.712025 37 H 5.576869 6.360706 7.164717 7.577298 7.136774 38 H 7.271034 7.890232 8.394249 8.754648 8.444479 39 H 9.246277 9.672916 9.930881 10.292193 10.156008 40 H 8.159512 8.315140 7.938116 7.993692 8.096904 41 H 5.799122 6.123688 5.879479 5.861382 5.785029 42 H 4.303935 5.246194 5.267677 4.263360 2.959866 43 H 4.681606 5.881411 6.294675 5.548310 4.218423 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540012 1.475885 0.000000 26 C 6.093398 4.721549 3.030111 2.508630 1.400382 27 C 7.278540 5.973941 4.411368 3.779826 2.421907 28 C 7.449889 6.309357 5.210816 4.270903 2.795154 29 C 6.489520 5.520477 4.950541 3.764978 2.421746 30 C 5.130018 4.135593 3.768224 2.485830 1.399849 31 C 8.828073 7.727499 6.622266 5.706386 4.230650 32 H 6.306796 7.326950 9.050535 9.462735 10.891036 33 H 5.012089 6.463547 8.798388 8.610878 9.787117 34 H 2.964111 3.082722 4.318828 4.694216 6.024080 35 H 4.879168 5.269207 6.686414 6.235508 6.900009 36 H 1.085153 2.128073 4.478494 3.909083 4.945381 37 H 4.932031 3.482942 1.080072 2.210753 2.943493 38 H 6.288640 4.841098 2.739093 2.738035 2.162194 39 H 8.220135 6.866031 5.073353 4.653929 3.404737 40 H 6.950216 6.156213 5.889923 4.632596 3.404626 41 H 4.479537 3.740982 4.033409 2.677372 2.146821 42 H 2.758496 4.154247 6.488567 6.216929 7.366931 43 H 3.075839 4.110071 6.089242 6.142230 7.427017 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412595 2.787701 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721374 32 H 11.920411 13.238158 13.615087 12.733348 11.359454 33 H 11.057764 12.182179 12.177386 11.042223 9.794355 34 H 6.994731 8.256913 8.663532 7.911250 6.584005 35 H 8.078688 8.898703 8.692993 7.617395 6.647284 36 H 6.249354 7.317706 7.317631 6.245730 4.958569 37 H 2.924275 4.254500 5.284139 5.303614 4.303889 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609846 9.729652 9.773461 8.703641 7.437252 43 H 8.496299 9.720397 9.999848 9.115130 7.800437 31 32 33 34 35 31 C 0.000000 32 H 15.024419 0.000000 33 H 13.466189 4.165298 0.000000 34 H 10.051885 5.513880 6.078226 0.000000 35 H 9.798284 7.985856 7.036847 4.190486 0.000000 36 H 8.635311 6.878200 4.878386 3.973542 5.126604 37 H 6.624224 9.745091 9.776413 5.020594 7.487348 38 H 4.583604 11.783139 11.263398 6.933062 8.520399 39 H 2.674758 14.053473 13.154461 9.060897 9.851758 40 H 2.675944 13.200005 11.229138 8.494899 7.711887 41 H 4.597454 10.727451 8.922365 6.146748 5.894328 42 H 11.080977 5.194391 2.573178 4.780666 6.249038 43 H 11.362386 4.810611 3.530607 4.759375 7.313345 36 37 38 39 40 36 H 0.000000 37 H 5.551039 0.000000 38 H 6.588354 2.281585 0.000000 39 H 8.308015 4.708995 2.455021 0.000000 40 H 6.575954 6.321258 4.955649 4.301348 0.000000 41 H 4.178275 4.774438 4.294951 4.954973 2.477011 42 H 2.494196 7.495640 8.824419 10.685737 8.980931 43 H 3.216645 6.968727 8.502631 10.573010 9.570446 41 42 43 41 H 0.000000 42 H 6.641638 0.000000 43 H 7.199682 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248763 0.0642521 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8927371795 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8586200561 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2925. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3255 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2650. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1995 750. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001432 -0.000000287 0.000000063 2 9 -0.000000213 -0.000002277 -0.000000158 3 9 -0.000001287 0.000001081 0.000000058 4 8 0.000001340 0.000000497 0.000000122 5 1 0.000001554 0.000000631 0.000000168 6 7 0.000000178 0.000001882 -0.000000044 7 7 0.000001439 0.000001256 0.000000117 8 7 0.000000361 0.000001587 0.000000119 9 7 0.000000125 -0.000000026 0.000000143 10 7 -0.000001461 -0.000001414 -0.000000172 11 6 0.000001020 0.000001246 0.000000307 12 6 -0.000000154 0.000002001 0.000000196 13 6 0.000000392 0.000001721 0.000000016 14 6 0.000000450 0.000000835 -0.000000005 15 6 -0.000000289 0.000000267 -0.000000266 16 6 0.000000220 -0.000000815 0.000000086 17 6 -0.000000497 -0.000001502 -0.000000032 18 6 -0.000001457 -0.000001385 -0.000000152 19 6 -0.000001374 -0.000000279 -0.000000125 20 6 -0.000001326 -0.000000003 -0.000000064 21 6 0.000000048 0.000000560 0.000000058 22 6 0.000000463 0.000000087 0.000000028 23 6 0.000001341 -0.000000640 0.000000047 24 6 0.000000441 -0.000000474 -0.000000032 25 6 0.000000097 -0.000000658 -0.000000017 26 6 0.000000569 -0.000000953 -0.000000047 27 6 0.000000172 -0.000001218 -0.000000069 28 6 -0.000000703 -0.000001055 -0.000000141 29 6 -0.000001172 -0.000000689 -0.000000151 30 6 -0.000000799 -0.000000553 -0.000000069 31 6 -0.000001161 -0.000001183 -0.000000023 32 1 0.000001505 0.000001072 0.000000130 33 1 -0.000000698 0.000002431 0.000000084 34 1 0.000000787 -0.000000917 -0.000000019 35 1 -0.000001888 -0.000001762 -0.000000259 36 1 -0.000000509 0.000001072 0.000000028 37 1 0.000001833 -0.000000980 0.000000039 38 1 0.000001245 -0.000001018 0.000000025 39 1 0.000000542 -0.000001388 -0.000000032 40 1 -0.000001908 -0.000000638 -0.000000134 41 1 -0.000001203 -0.000000291 -0.000000082 42 1 -0.000000299 0.000001997 0.000000084 43 1 0.000000843 0.000002186 0.000000181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002431 RMS 0.000000918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000362 RMS 0.000000087 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 23 33 44 104 DE= -1.36D-12 DEPred=-9.06D-12 R= 1.51D-01 Trust test= 1.51D-01 RLast= 4.73D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 Eigenvalues --- 0.00071 0.00198 0.00316 0.00520 0.00852 Eigenvalues --- 0.01090 0.01297 0.01503 0.01611 0.01713 Eigenvalues --- 0.01838 0.01874 0.01948 0.01971 0.02030 Eigenvalues --- 0.02098 0.02111 0.02149 0.02156 0.02172 Eigenvalues --- 0.02200 0.02212 0.02229 0.02263 0.02413 Eigenvalues --- 0.02444 0.02529 0.02549 0.02601 0.02610 Eigenvalues --- 0.02838 0.03569 0.04744 0.05089 0.05294 Eigenvalues --- 0.05763 0.05936 0.06527 0.06876 0.07189 Eigenvalues --- 0.07419 0.08154 0.09219 0.09928 0.12091 Eigenvalues --- 0.12717 0.14162 0.15558 0.15782 0.15877 Eigenvalues --- 0.15933 0.15975 0.16002 0.16008 0.16134 Eigenvalues --- 0.16512 0.17374 0.18707 0.19269 0.20426 Eigenvalues --- 0.21985 0.22352 0.22836 0.22989 0.23725 Eigenvalues --- 0.23868 0.24143 0.24480 0.24737 0.24919 Eigenvalues --- 0.25074 0.25205 0.25948 0.26588 0.27731 Eigenvalues --- 0.29574 0.30224 0.30595 0.31150 0.32169 Eigenvalues --- 0.33204 0.34284 0.34381 0.34924 0.34976 Eigenvalues --- 0.35077 0.35276 0.35311 0.35400 0.35436 Eigenvalues --- 0.35442 0.35462 0.35565 0.35688 0.35819 Eigenvalues --- 0.36148 0.36319 0.36735 0.40236 0.42155 Eigenvalues --- 0.42533 0.43620 0.44166 0.45829 0.46596 Eigenvalues --- 0.46641 0.48030 0.48257 0.48966 0.49462 Eigenvalues --- 0.50633 0.50890 0.51604 0.52315 0.53967 Eigenvalues --- 0.54272 0.56358 0.56807 0.57939 0.60058 Eigenvalues --- 0.64049 0.68543 1.28402 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-1.76547978D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.00625 0.99375 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001582 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 -0.00000 -0.00000 3.29316 R2 3.24035 0.00000 -0.00000 0.00000 -0.00000 3.24035 R3 2.53644 0.00000 -0.00000 0.00000 0.00000 2.53644 R4 2.55232 -0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 -0.00000 -0.00000 0.00000 0.00000 1.84796 R6 2.60110 0.00000 -0.00000 0.00000 0.00000 2.60110 R7 2.55982 0.00000 0.00000 -0.00000 0.00000 2.55982 R8 2.49879 0.00000 0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 -0.00000 0.00000 0.00000 2.49655 R11 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53377 R12 2.74550 -0.00000 -0.00000 0.00000 0.00000 2.74550 R13 2.45932 0.00000 0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 -0.00000 -0.00000 0.00000 0.00000 2.60198 R15 2.19162 -0.00000 -0.00000 0.00000 -0.00000 2.19162 R16 2.04127 0.00000 0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86814 -0.00000 0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 -0.00000 -0.00000 0.00000 0.00000 2.05309 R20 2.06556 -0.00000 0.00000 -0.00000 0.00000 2.06556 R21 2.96606 -0.00000 0.00000 -0.00000 -0.00000 2.96606 R22 2.77782 -0.00000 -0.00000 0.00000 0.00000 2.77782 R23 2.79750 -0.00000 -0.00000 0.00000 0.00000 2.79751 R24 2.77886 -0.00000 -0.00000 0.00000 0.00000 2.77886 R25 2.99257 0.00000 0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 0.00000 0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 -0.00000 0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 0.00000 -0.00000 0.00000 0.00000 2.73955 R29 2.55019 0.00000 0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 0.00000 0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 -0.00000 0.00000 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-0.00000 -0.00000 0.02199 D91 0.00888 0.00000 0.00000 -0.00000 -0.00000 0.00888 D92 -3.12012 -0.00000 -0.00000 -0.00000 -0.00000 -3.12012 D93 3.13415 0.00000 -0.00000 0.00000 0.00000 3.13415 D94 -0.00644 -0.00000 -0.00000 0.00000 0.00000 -0.00644 D95 -0.00693 0.00000 -0.00000 0.00000 0.00000 -0.00693 D96 3.13567 -0.00000 0.00000 -0.00000 0.00000 3.13567 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14008 -0.00000 -0.00000 0.00000 -0.00000 -3.14009 D99 3.12443 0.00000 0.00000 0.00000 0.00000 3.12443 D100 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 0.00000 -0.00000 0.00000 0.00000 -0.00138 D102 -3.13954 0.00000 -0.00000 0.00000 -0.00000 -3.13954 D103 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D104 -0.00421 0.00000 -0.00000 0.00000 0.00000 -0.00421 D105 0.00330 0.00000 0.00000 -0.00000 -0.00000 0.00330 D106 -3.14002 0.00000 -0.00000 0.00000 0.00000 -3.14002 D107 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14146 D108 -0.00186 0.00000 0.00000 -0.00000 0.00000 -0.00186 D109 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D110 3.14149 0.00000 -0.00000 0.00000 -0.00000 3.14149 D111 -3.13895 -0.00000 0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 -0.00000 0.00000 -0.00000 0.00163 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 0.000016 0.000004 NO Predicted change in Energy=-4.321895D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695308 5.257313 7.294694 2 9 0 -1.100836 8.022656 3.891067 3 9 0 3.912758 9.708374 3.997426 4 8 0 3.114909 5.640129 4.848027 5 1 0 3.295259 5.419610 3.912542 6 7 0 5.250533 7.453933 0.932546 7 7 0 4.383814 6.031088 2.448311 8 7 0 4.972033 7.081510 3.069410 9 7 0 2.056591 7.510313 8.469258 10 7 0 -0.504614 9.396285 15.391873 11 6 0 4.574697 6.304223 1.169910 12 6 0 5.477704 7.916541 2.150276 13 6 0 4.954538 7.172640 4.519302 14 6 0 3.552132 6.930096 5.046561 15 6 0 2.440551 8.033162 4.940783 16 6 0 1.079865 7.561365 4.598064 17 6 0 0.133623 8.438807 4.214331 18 6 0 0.374051 9.858606 4.381690 19 6 0 1.662482 10.257962 4.341436 20 6 0 2.679063 9.399442 4.452127 21 6 0 3.098854 7.552774 6.298593 22 6 0 2.318457 6.883477 7.359218 23 6 0 1.041596 5.476937 8.864624 24 6 0 1.332577 6.725913 9.338968 25 6 0 0.939178 7.282750 10.647939 26 6 0 0.403041 6.470695 11.655011 27 6 0 0.027878 7.009355 12.875139 28 6 0 0.191214 8.379811 13.107593 29 6 0 0.732451 9.200517 12.112278 30 6 0 1.102103 8.651017 10.894668 31 6 0 -0.193613 8.942254 14.371007 32 1 0 4.213552 5.650024 0.389899 33 1 0 5.989198 8.831468 2.408613 34 1 0 0.850601 6.506683 4.674702 35 1 0 -0.454836 10.488569 4.699030 36 1 0 3.738295 8.328402 6.707340 37 1 0 0.478315 4.686877 9.339044 38 1 0 0.285154 5.404506 11.496195 39 1 0 -0.385054 6.373640 13.649966 40 1 0 0.859556 10.261550 12.294720 41 1 0 1.521832 9.280139 10.118988 42 1 0 5.338635 8.148613 4.802713 43 1 0 5.601557 6.395971 4.935118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200983 0.000000 3 F 5.966658 5.290471 0.000000 4 O 2.854469 4.936063 4.232103 0.000000 5 H 3.745015 5.109008 4.333821 0.977900 0.000000 6 N 7.611944 7.029665 4.033067 4.814744 4.103893 7 N 5.595911 6.010763 4.017970 2.742554 1.924273 8 N 5.649570 6.200050 2.980552 2.947874 2.506860 9 N 2.566346 5.584951 5.317341 4.210812 5.164204 10 N 9.356017 11.597882 12.224729 11.763602 12.729023 11 C 6.848348 6.524522 4.474511 4.012548 3.153019 12 C 6.916866 6.805792 3.011924 4.247671 3.755437 13 C 4.689761 6.146931 2.790628 2.416792 2.488871 14 C 3.361562 4.917212 2.991582 1.376442 1.906188 15 C 3.715053 3.693702 2.421498 2.487964 2.935721 16 C 3.599894 2.338396 3.604954 2.809810 3.156743 17 C 4.695679 1.342226 3.992582 4.137902 4.382074 18 C 5.603857 2.405559 3.562678 5.052259 5.334626 19 C 5.807693 3.582646 2.341822 4.867294 5.124408 20 C 5.119101 4.061769 1.350628 3.805145 4.063239 21 C 2.869024 4.863576 3.256443 2.400544 3.206588 22 C 1.742666 5.001737 4.671562 2.913131 3.869965 23 C 1.714717 5.983892 7.059620 4.523086 5.441085 24 C 2.543111 6.105954 6.639615 4.952190 5.916473 25 C 3.989784 7.096791 7.678226 6.408665 7.374821 26 C 4.706869 8.059098 9.024372 7.374219 8.331599 27 C 6.082051 9.111220 10.059364 8.708563 9.671154 28 C 6.767724 9.313501 9.930262 9.180102 10.146273 29 C 6.299608 8.505093 8.730584 8.433374 9.386102 30 C 4.982864 7.368732 7.522615 7.048313 8.000127 31 C 8.198843 10.559255 11.183041 10.608369 11.574142 32 H 7.360161 6.791928 5.438283 4.591516 3.647651 33 H 7.421985 7.288376 2.757697 4.939323 4.599987 34 H 3.023047 2.592367 4.481778 2.430648 2.781900 35 H 6.223073 2.674107 4.491863 6.022678 6.354221 36 H 3.735019 5.607322 3.046046 3.327531 4.058108 37 H 2.446597 6.580395 8.095907 5.294294 6.157841 38 H 4.434278 8.161719 9.376265 7.229189 8.159214 39 H 6.779644 9.923089 11.079854 9.500627 10.453340 40 H 7.123281 8.914997 8.858506 9.049717 9.981881 41 H 4.918319 6.873621 6.585852 6.600803 7.521217 42 H 5.276685 6.504902 2.261519 3.352536 3.523527 43 H 4.703500 6.975544 3.834491 2.600442 2.705171 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185748 6.622377 6.151588 0.000000 10 N 15.683322 14.239279 13.681920 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815113 15.415073 12 C 1.322300 2.200080 1.340816 7.197123 14.605398 13 C 3.609925 2.432668 1.452858 4.910629 12.367689 14 C 4.481527 2.872423 2.438887 3.779967 11.382652 15 C 4.929247 3.741255 3.288781 3.587608 10.943371 16 C 5.553560 4.228387 4.209039 3.992837 11.062722 17 C 6.158154 5.194233 5.153961 4.760705 11.236617 18 C 6.438875 5.870779 5.529536 5.005361 11.054860 19 C 5.688340 5.371781 4.760359 4.974316 11.293846 20 C 4.773355 4.274022 3.541529 4.482591 11.393588 21 C 5.782210 4.334896 3.762780 2.408299 9.953454 22 C 7.086932 5.395302 5.048082 1.301417 8.877357 23 C 9.194646 7.255795 7.183835 2.306760 7.768979 24 C 9.303135 7.567958 7.258060 1.376907 6.866135 25 C 10.630426 8.981430 8.587113 2.459074 5.390406 26 C 11.808310 10.040076 9.744810 3.736850 4.831878 27 C 13.042212 11.342395 10.981903 4.876312 3.509264 28 C 13.216872 11.692505 11.194057 5.074426 2.595252 29 C 12.184006 10.806016 10.209686 4.228679 3.510613 30 C 10.857549 9.432636 8.869858 2.845148 4.833406 31 C 14.575529 13.098794 12.564727 6.476458 1.159755 32 H 2.150321 2.100299 3.131170 8.566750 16.166471 33 H 2.149884 3.228152 2.129233 7.344540 14.527686 34 H 5.853239 4.203165 4.460223 4.106135 11.182315 35 H 7.479750 6.953230 6.611704 5.421430 10.748603 36 H 6.033225 4.881974 4.038735 2.569388 9.724390 37 H 10.054843 8.033805 8.076885 3.349518 7.731844 38 H 11.850984 9.952680 9.787231 4.090814 5.633324 39 H 13.952048 12.179348 11.880556 5.838954 3.490690 40 H 12.500495 11.281355 10.589214 4.861723 3.493137 41 H 10.081119 8.808324 8.150730 2.477875 5.650070 42 H 3.933006 3.307387 2.068198 4.962136 12.158558 43 H 4.154887 2.792893 2.084977 5.128224 12.475212 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480927 2.537592 0.000000 14 C 4.057805 3.615158 1.517752 0.000000 15 C 4.665115 4.126116 2.690404 1.569572 0.000000 16 C 5.054354 5.045671 3.894919 2.590705 1.480376 17 C 5.792071 5.752590 4.993737 3.828188 2.452386 18 C 6.371388 5.898991 5.311705 4.372462 2.813406 19 C 5.845650 4.983909 4.515360 3.891358 2.431942 20 C 4.893543 3.915343 3.184485 2.685754 1.470509 21 C 5.480911 4.795809 2.598835 1.469957 1.583598 22 C 6.613146 6.179089 3.885571 2.621548 2.680580 23 C 8.507398 8.409113 6.088377 4.795004 4.887523 24 C 8.799015 8.383136 6.045440 4.836618 4.720226 25 C 10.198409 9.654542 7.327717 6.190907 5.948854 26 C 11.285733 10.871185 8.492773 7.334810 7.188435 27 C 12.577089 12.064256 9.701477 8.585644 8.356026 28 C 12.885312 12.174744 9.894708 8.853117 8.477998 29 C 11.953526 11.108892 8.921411 7.939129 7.463957 30 C 10.589489 9.805597 7.594218 6.569975 6.133672 31 C 14.281630 13.511558 11.255713 10.248155 9.833330 32 H 1.080193 3.135937 4.463114 4.874480 5.434466 33 H 3.149947 1.079563 2.877019 4.063653 4.431938 34 H 5.117953 5.456235 4.160522 2.759679 2.220107 35 H 7.433683 6.950289 6.347363 5.370224 3.804042 36 H 5.954830 4.895100 2.757270 2.179014 2.211793 37 H 9.280673 9.332899 7.031750 5.736357 5.864528 38 H 11.217925 10.982673 8.579422 7.389070 7.384375 39 H 13.429659 12.999821 10.607481 9.477851 9.305263 40 H 12.378372 11.390175 9.314900 8.419285 7.845103 41 H 9.912722 9.000483 6.897935 5.947633 5.404887 42 H 4.145195 2.666200 1.086451 2.176198 2.903667 43 H 3.903800 3.175345 1.093047 2.120813 3.559829 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412946 1.449705 0.000000 19 C 2.770728 2.379683 1.349503 0.000000 20 C 2.440750 2.731050 2.351355 1.335195 0.000000 21 C 2.639732 3.731193 4.051657 3.634786 2.644966 22 C 3.101228 4.133143 4.636570 4.574327 3.861515 23 C 4.748666 5.587693 6.304072 6.610819 6.126783 24 C 4.820583 5.534746 5.941982 6.128584 5.730794 25 C 6.057921 6.586099 6.798550 7.010495 6.774634 26 C 7.172737 7.701284 8.023714 8.331744 8.101813 27 C 8.361900 8.778617 8.965308 9.276286 9.148138 28 C 8.594861 8.893644 8.852211 9.085020 9.063450 29 C 7.698761 7.957158 7.766822 7.897413 7.906122 30 C 6.390232 6.753510 6.663874 6.770610 6.674824 31 C 9.951835 10.174410 10.047308 10.284380 10.336608 32 H 5.584073 6.248953 6.956171 6.584504 5.737115 33 H 5.523441 6.140241 6.039695 4.948854 3.931353 34 H 1.082030 2.111659 3.398285 3.852572 3.429412 35 H 3.306665 2.186949 1.088400 2.159651 3.326933 36 H 3.479172 4.384170 4.366727 3.691843 2.712026 37 H 5.576866 6.360698 7.164706 7.577290 7.136772 38 H 7.271026 7.890215 8.394230 8.754636 8.444478 39 H 9.246275 9.672908 9.930869 10.292186 10.156009 40 H 8.159537 8.315170 7.938143 7.993712 8.096919 41 H 5.799149 6.123720 5.879508 5.861402 5.785044 42 H 4.303935 5.246195 5.267677 4.263359 2.959866 43 H 4.681606 5.881413 6.294675 5.548309 4.218423 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540012 1.475885 0.000000 26 C 6.093399 4.721551 3.030110 2.508631 1.400382 27 C 7.278541 5.973942 4.411368 3.779826 2.421907 28 C 7.449888 6.309357 5.210817 4.270904 2.795154 29 C 6.489518 5.520476 4.950543 3.764979 2.421746 30 C 5.130016 4.135592 3.768226 2.485830 1.399849 31 C 8.828072 7.727499 6.622267 5.706386 4.230651 32 H 6.306796 7.326951 9.050537 9.462737 10.891038 33 H 5.012095 6.463552 8.798392 8.610883 9.787121 34 H 2.964114 3.082727 4.318831 4.694225 6.024092 35 H 4.879161 5.269198 6.686399 6.235500 6.900006 36 H 1.085153 2.128073 4.478494 3.909081 4.945379 37 H 4.932031 3.482942 1.080072 2.210753 2.943494 38 H 6.288643 4.841101 2.739091 2.738036 2.162194 39 H 8.220137 6.866033 5.073352 4.653929 3.404737 40 H 6.950213 6.156212 5.889925 4.632596 3.404626 41 H 4.479532 3.740980 4.033411 2.677372 2.146821 42 H 2.758496 4.154246 6.488567 6.216927 7.366926 43 H 3.075838 4.110069 6.089242 6.142226 7.427010 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412594 2.787701 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920413 13.238160 13.615090 12.733351 11.359457 33 H 11.057770 12.182184 12.177388 11.042223 9.794356 34 H 6.994735 8.256920 8.663547 7.911273 6.584027 35 H 8.078672 8.898692 8.692996 7.617413 6.647300 36 H 6.249355 7.317707 7.317627 6.245721 4.958560 37 H 2.924274 4.254500 5.284141 5.303617 4.303892 38 H 1.084380 2.131482 3.384946 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609847 9.729651 9.773454 8.703629 7.437239 43 H 8.496299 9.720394 9.999838 9.115113 7.800420 31 32 33 34 35 31 C 0.000000 32 H 15.024422 0.000000 33 H 13.466191 4.165298 0.000000 34 H 10.051902 5.513877 6.078236 0.000000 35 H 9.798289 7.985861 7.036872 4.190487 0.000000 36 H 8.635306 6.878199 4.878390 3.973544 5.126596 37 H 6.624226 9.745093 9.776417 5.020596 7.487332 38 H 4.583603 11.783141 11.263407 6.933058 8.520372 39 H 2.674758 14.053475 13.154468 9.060900 9.851739 40 H 2.675944 13.200008 11.229135 8.494927 7.711917 41 H 4.597454 10.727454 8.922362 6.146777 5.894359 42 H 11.080969 5.194390 2.573177 4.780666 6.249036 43 H 11.362374 4.810614 3.530601 4.759375 7.313344 36 37 38 39 40 36 H 0.000000 37 H 5.551039 0.000000 38 H 6.588360 2.281579 0.000000 39 H 8.308018 4.708994 2.455020 0.000000 40 H 6.575942 6.321261 4.955649 4.301348 0.000000 41 H 4.178260 4.774442 4.294951 4.954973 2.477011 42 H 2.494196 7.495640 8.824426 10.685739 8.980913 43 H 3.216644 6.968728 8.502639 10.573011 9.570423 41 42 43 41 H 0.000000 42 H 6.641620 0.000000 43 H 7.199659 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248759 0.0642520 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8925205161 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8584033982 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000009 -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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1778. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2426 2013. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1778. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2133 390. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001508 -0.000000283 0.000000092 2 9 -0.000000067 -0.000002241 -0.000000135 3 9 -0.000001260 0.000001077 0.000000079 4 8 0.000001307 0.000000454 0.000000050 5 1 0.000001546 0.000000628 0.000000213 6 7 0.000000125 0.000001716 0.000000102 7 7 0.000001350 0.000001176 0.000000091 8 7 0.000000403 0.000001692 0.000000340 9 7 0.000000003 0.000000054 0.000000049 10 7 -0.000001488 -0.000001364 -0.000000102 11 6 0.000001030 0.000001380 0.000000071 12 6 -0.000000111 0.000002026 0.000000023 13 6 0.000000476 0.000001717 0.000000014 14 6 0.000000548 0.000000771 -0.000000031 15 6 -0.000000294 0.000000265 -0.000000196 16 6 0.000000195 -0.000000816 0.000000084 17 6 -0.000000736 -0.000001400 -0.000000092 18 6 -0.000001458 -0.000001502 -0.000000119 19 6 -0.000001333 -0.000000286 -0.000000144 20 6 -0.000001321 0.000000155 -0.000000126 21 6 -0.000000002 0.000000521 0.000000080 22 6 0.000000488 0.000000057 0.000000037 23 6 0.000001343 -0.000000657 0.000000054 24 6 0.000000453 -0.000000516 -0.000000007 25 6 0.000000109 -0.000000658 -0.000000018 26 6 0.000000610 -0.000000987 0.000000005 27 6 0.000000247 -0.000001137 -0.000000005 28 6 -0.000000739 -0.000001012 -0.000000051 29 6 -0.000001290 -0.000000719 -0.000000125 30 6 -0.000000856 -0.000000488 -0.000000059 31 6 -0.000001081 -0.000001319 -0.000000278 32 1 0.000001488 0.000001079 0.000000172 33 1 -0.000000683 0.000002425 0.000000119 34 1 0.000000773 -0.000000964 0.000000027 35 1 -0.000001883 -0.000001760 -0.000000272 36 1 -0.000000461 0.000001070 0.000000021 37 1 0.000001835 -0.000000985 0.000000045 38 1 0.000001326 -0.000001034 0.000000050 39 1 0.000000633 -0.000001403 -0.000000031 40 1 -0.000001988 -0.000000641 -0.000000188 41 1 -0.000001279 -0.000000277 -0.000000113 42 1 -0.000000297 0.000002008 0.000000093 43 1 0.000000833 0.000002178 0.000000181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002425 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 0.000000418 RMS 0.000000091 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 32 33 44 105 DE= 7.28D-12 DEPred=-4.32D-12 R=-1.68D+00 Trust test=-1.68D+00 RLast= 5.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 Eigenvalues --- 0.00142 0.00232 0.00300 0.00474 0.00838 Eigenvalues --- 0.01099 0.01277 0.01486 0.01607 0.01687 Eigenvalues --- 0.01836 0.01876 0.01943 0.01991 0.02033 Eigenvalues --- 0.02099 0.02108 0.02150 0.02156 0.02172 Eigenvalues --- 0.02202 0.02213 0.02230 0.02261 0.02423 Eigenvalues --- 0.02444 0.02524 0.02561 0.02586 0.02614 Eigenvalues --- 0.02749 0.03573 0.04456 0.05060 0.05426 Eigenvalues --- 0.05681 0.05836 0.06486 0.06839 0.07131 Eigenvalues --- 0.07399 0.08146 0.09213 0.09948 0.12094 Eigenvalues --- 0.12704 0.14090 0.15463 0.15790 0.15867 Eigenvalues --- 0.15929 0.15974 0.16002 0.16008 0.16128 Eigenvalues --- 0.16477 0.17382 0.18787 0.19297 0.20373 Eigenvalues --- 0.21971 0.22294 0.22874 0.23067 0.23726 Eigenvalues --- 0.23877 0.24152 0.24374 0.24739 0.24924 Eigenvalues --- 0.25079 0.25146 0.25956 0.26578 0.27802 Eigenvalues --- 0.29480 0.29593 0.30563 0.30841 0.32068 Eigenvalues --- 0.33213 0.33880 0.34334 0.34833 0.34956 Eigenvalues --- 0.35008 0.35250 0.35306 0.35399 0.35430 Eigenvalues --- 0.35442 0.35474 0.35576 0.35694 0.35796 Eigenvalues --- 0.36150 0.36226 0.36691 0.40186 0.42196 Eigenvalues --- 0.42537 0.43788 0.44028 0.45831 0.46225 Eigenvalues --- 0.46602 0.47724 0.48043 0.48958 0.49435 Eigenvalues --- 0.50460 0.50751 0.51605 0.52257 0.53996 Eigenvalues --- 0.54077 0.56310 0.56834 0.57971 0.59889 Eigenvalues --- 0.64054 0.67843 1.28463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-1.67418529D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73474 0.26526 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003150 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 0.00000 -0.00000 -0.00000 3.29316 R2 3.24035 -0.00000 0.00000 0.00000 0.00000 3.24035 R3 2.53644 -0.00000 -0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 -0.00000 -0.00000 0.00000 0.00000 1.84796 R6 2.60110 0.00000 -0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 -0.00000 -0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 -0.00000 -0.00000 -0.00000 -0.00000 2.49655 R11 2.53377 0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 -0.00000 -0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R14 2.60198 0.00000 -0.00000 0.00000 0.00000 2.60198 R15 2.19162 0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 -0.00000 0.00000 0.00000 0.00000 2.04127 R17 2.04008 0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 -0.00000 0.00000 0.00000 0.00000 2.86814 R19 2.05309 0.00000 -0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 0.00000 -0.00000 -0.00000 -0.00000 2.06556 R21 2.96606 0.00000 0.00000 0.00001 0.00001 2.96607 R22 2.77782 0.00000 -0.00000 -0.00000 -0.00000 2.77781 R23 2.79751 -0.00000 -0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 -0.00000 -0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 0.00000 0.00000 0.00000 0.00000 2.99257 R26 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R27 2.04474 0.00000 0.00000 -0.00000 -0.00000 2.04474 R28 2.73955 0.00000 -0.00000 -0.00000 -0.00000 2.73954 R29 2.55019 0.00000 0.00000 0.00000 0.00000 2.55019 R30 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R31 2.52315 -0.00000 0.00000 0.00000 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0.00888 -0.00000 0.00000 0.00000 0.00000 0.00888 D92 -3.12012 0.00000 0.00000 0.00000 0.00000 -3.12012 D93 3.13415 -0.00000 -0.00000 -0.00000 -0.00000 3.13415 D94 -0.00644 0.00000 -0.00000 -0.00000 -0.00000 -0.00644 D95 -0.00693 -0.00000 -0.00000 -0.00000 -0.00000 -0.00693 D96 3.13567 0.00000 -0.00000 -0.00000 -0.00000 3.13567 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14008 D99 3.12443 0.00000 -0.00000 -0.00000 -0.00000 3.12443 D100 -0.01088 -0.00000 -0.00000 -0.00000 -0.00000 -0.01088 D101 -0.00138 -0.00000 -0.00000 -0.00000 -0.00000 -0.00138 D102 -3.13954 -0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13395 -0.00000 -0.00000 -0.00000 -0.00000 3.13395 D104 -0.00421 -0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D105 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D106 -3.14002 -0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D107 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D108 -0.00186 -0.00000 -0.00000 -0.00000 -0.00000 -0.00186 D109 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D110 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D111 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 0.00000 0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-5.918932D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695306 5.257314 7.294693 2 9 0 -1.100817 8.022688 3.891046 3 9 0 3.912793 9.708385 3.997479 4 8 0 3.114899 5.640133 4.848024 5 1 0 3.295269 5.419603 3.912545 6 7 0 5.250475 7.453932 0.932540 7 7 0 4.383846 6.031048 2.448319 8 7 0 4.972028 7.081497 3.069409 9 7 0 2.056594 7.510311 8.469261 10 7 0 -0.504624 9.396276 15.391873 11 6 0 4.574695 6.304191 1.169915 12 6 0 5.477645 7.916551 2.150266 13 6 0 4.954541 7.172628 4.519300 14 6 0 3.552135 6.930094 5.046563 15 6 0 2.440560 8.033173 4.940792 16 6 0 1.079875 7.561385 4.598068 17 6 0 0.133641 8.438832 4.214321 18 6 0 0.374078 9.858629 4.381676 19 6 0 1.662511 10.257982 4.341437 20 6 0 2.679084 9.399454 4.452146 21 6 0 3.098863 7.552770 6.298598 22 6 0 2.318460 6.883475 7.359221 23 6 0 1.041591 5.476938 8.864621 24 6 0 1.332577 6.725912 9.338968 25 6 0 0.939176 7.282748 10.647939 26 6 0 0.403073 6.470685 11.655022 27 6 0 0.027908 7.009343 12.875151 28 6 0 0.191208 8.379805 13.107592 29 6 0 0.732412 9.200520 12.112265 30 6 0 1.102065 8.651022 10.894656 31 6 0 -0.193621 8.942247 14.371006 32 1 0 4.213568 5.649975 0.389910 33 1 0 5.989102 8.831502 2.408593 34 1 0 0.850601 6.506706 4.674710 35 1 0 -0.454812 10.488600 4.698998 36 1 0 3.738312 8.328390 6.707346 37 1 0 0.478303 4.686881 9.339039 38 1 0 0.285217 5.404491 11.496216 39 1 0 -0.384996 6.373622 13.649987 40 1 0 0.859488 10.261558 12.294698 41 1 0 1.521769 9.280150 10.118967 42 1 0 5.338646 8.148597 4.802712 43 1 0 5.601555 6.395954 4.935113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201000 0.000000 3 F 5.966649 5.290481 0.000000 4 O 2.854468 4.936055 4.232107 0.000000 5 H 3.745016 5.109020 4.333843 0.977900 0.000000 6 N 7.611921 7.029591 4.033088 4.814723 4.103870 7 N 5.595914 6.010792 4.018034 2.742558 1.924271 8 N 5.649564 6.200030 2.980576 2.947868 2.506848 9 N 2.566346 5.584964 5.317315 4.210811 5.164207 10 N 9.356015 11.597896 12.224696 11.763601 12.729025 11 C 6.848338 6.524510 4.474569 4.012538 3.153005 12 C 6.916846 6.805714 3.011914 4.247652 3.755415 13 C 4.689760 6.146923 2.790627 2.416792 2.488861 14 C 3.361561 4.917209 2.991581 1.376442 1.906190 15 C 3.715056 3.693701 2.421497 2.487966 2.935739 16 C 3.599901 2.338396 3.604961 2.809806 3.156762 17 C 4.695694 1.342226 3.992589 4.137897 4.382089 18 C 5.603875 2.405558 3.562679 5.052256 5.334641 19 C 5.807708 3.582649 2.341822 4.867297 5.124427 20 C 5.119102 4.061769 1.350629 3.805147 4.063258 21 C 2.869023 4.863583 3.256426 2.400542 3.206591 22 C 1.742666 5.001750 4.671544 2.913130 3.869968 23 C 1.714717 5.983912 7.059605 4.523085 5.441086 24 C 2.543111 6.105971 6.639591 4.952188 5.916475 25 C 3.989784 7.096808 7.678199 6.408664 7.374823 26 C 4.706868 8.059139 9.024345 7.374215 8.331598 27 C 6.082050 9.111258 10.059335 8.708560 9.671154 28 C 6.767722 9.313516 9.930230 9.180100 10.146275 29 C 6.299606 8.505084 8.730550 8.433374 9.386106 30 C 4.982863 7.368721 7.522583 7.048313 8.000131 31 C 8.198841 10.559269 11.183008 10.608368 11.574144 32 H 7.360153 6.791937 5.438355 4.591508 3.647643 33 H 7.421959 7.288264 2.757633 4.939301 4.599962 34 H 3.023047 2.592367 4.481787 2.430644 2.781922 35 H 6.223101 2.674103 4.491863 6.022680 6.354238 36 H 3.735018 5.607331 3.046016 3.327529 4.058108 37 H 2.446598 6.580414 8.095893 5.294294 6.157843 38 H 4.434276 8.161779 9.376239 7.229183 8.159210 39 H 6.779643 9.923141 11.079826 9.500622 10.453338 40 H 7.123279 8.914970 8.858471 9.049719 9.981886 41 H 4.918318 6.873584 6.585818 6.600805 7.521223 42 H 5.276686 6.504896 2.261503 3.352536 3.523520 43 H 4.703499 6.975538 3.834486 2.600444 2.705154 6 7 8 9 10 6 N 0.000000 7 N 2.252383 0.000000 8 N 2.186881 1.354679 0.000000 9 N 8.185732 6.622391 6.151588 0.000000 10 N 15.683308 14.239293 13.681923 7.618350 0.000000 11 C 1.354596 1.321116 2.090492 7.815114 15.415075 12 C 1.322300 2.200081 1.340816 7.197105 14.605385 13 C 3.609925 2.432665 1.452857 4.910633 12.367697 14 C 4.481512 2.872438 2.438885 3.779967 11.382652 15 C 4.929222 3.741295 3.288783 3.587604 10.943365 16 C 5.553517 4.228425 4.209032 3.992834 11.062716 17 C 6.158092 5.194269 5.153947 4.760716 11.236625 18 C 6.438816 5.870817 5.529526 5.005378 11.054878 19 C 5.688300 5.371827 4.760358 4.974326 11.293853 20 C 4.773336 4.274073 3.541536 4.482584 11.393578 21 C 5.782195 4.334912 3.762779 2.408299 9.953456 22 C 7.086914 5.395314 5.048081 1.301417 8.877357 23 C 9.194625 7.255801 7.183831 2.306761 7.768977 24 C 9.303116 7.567967 7.258059 1.376907 6.866135 25 C 10.630408 8.981440 8.587113 2.459074 5.390405 26 C 11.808289 10.040081 9.744803 3.736847 4.831878 27 C 13.042193 11.342402 10.981898 4.876310 3.509263 28 C 13.216857 11.692518 11.194059 5.074426 2.595252 29 C 12.183994 10.806035 10.209694 4.228682 3.510613 30 C 10.857536 9.432654 8.869865 2.845152 4.833406 31 C 14.575515 13.098808 12.564729 6.476458 1.159755 32 H 2.150322 2.100299 3.131171 8.566755 16.166477 33 H 2.149884 3.228152 2.129233 7.344512 14.527663 34 H 5.853201 4.203200 4.460217 4.106124 11.182299 35 H 7.479687 6.953268 6.611694 5.421462 10.748638 36 H 6.033216 4.881988 4.038735 2.569391 9.724396 37 H 10.054821 8.033808 8.076881 3.349518 7.731839 38 H 11.850959 9.952677 9.787217 4.090808 5.633324 39 H 13.952027 12.179350 11.880548 5.838951 3.490690 40 H 12.500486 11.281378 10.589227 4.861728 3.493137 41 H 10.081109 8.808348 8.150744 2.477882 5.650069 42 H 3.933009 3.307389 2.068199 4.962143 12.158571 43 H 4.154896 2.792868 2.084976 5.128230 12.475223 11 12 13 14 15 11 C 0.000000 12 C 2.091916 0.000000 13 C 3.480927 2.537594 0.000000 14 C 4.057806 3.615139 1.517752 0.000000 15 C 4.665129 4.126079 2.690408 1.569576 0.000000 16 C 5.054358 5.045618 3.894917 2.590704 1.480374 17 C 5.792069 5.752519 4.993732 3.828187 2.452385 18 C 6.371391 5.898920 5.311703 4.372464 2.813406 19 C 5.845667 4.983851 4.515363 3.891364 2.431946 20 C 4.893571 3.915303 3.184488 2.685756 1.470508 21 C 5.480914 4.795790 2.598836 1.469956 1.583599 22 C 6.613144 6.179070 3.885573 2.621547 2.680580 23 C 8.507390 8.409094 6.088379 4.795004 4.887523 24 C 8.799012 8.383117 6.045443 4.836617 4.720223 25 C 10.198407 9.654525 7.327721 6.190907 5.948850 26 C 11.285727 10.871164 8.492768 7.334806 7.188435 27 C 12.577084 12.064237 9.701475 8.585641 8.356025 28 C 12.885312 12.174729 9.894714 8.853117 8.477992 29 C 11.953531 11.108881 8.921426 7.939132 7.463946 30 C 10.589493 9.805585 7.594233 6.569979 6.133661 31 C 14.281631 13.511544 11.255720 10.248155 9.833324 32 H 1.080193 3.135938 4.463113 4.874486 5.434493 33 H 3.149948 1.079563 2.877023 4.063625 4.431875 34 H 5.117956 5.456191 4.160520 2.759677 2.220106 35 H 7.433683 6.950217 6.347366 5.370231 3.804046 36 H 5.954835 4.895086 2.757271 2.179012 2.211792 37 H 9.280663 9.332880 7.031751 5.736357 5.864528 38 H 11.217913 10.982647 8.579408 7.389062 7.384378 39 H 13.429652 12.999799 10.607474 9.477845 9.305264 40 H 12.378381 11.390168 9.314921 8.419291 7.845089 41 H 9.912730 9.000475 6.897959 5.947640 5.404870 42 H 4.145198 2.666202 1.086450 2.176198 2.903669 43 H 3.903790 3.175365 1.093046 2.120814 3.559833 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770732 2.379686 1.349505 0.000000 20 C 2.440750 2.731050 2.351353 1.335195 0.000000 21 C 2.639733 3.731200 4.051670 3.634797 2.644965 22 C 3.101229 4.133154 4.636587 4.574339 3.861512 23 C 4.748669 5.587708 6.304093 6.610832 6.126781 24 C 4.820582 5.534758 5.942002 6.128596 5.730788 25 C 6.057918 6.586111 6.798570 7.010506 6.774627 26 C 7.172747 7.701314 8.023751 8.331766 8.101810 27 C 8.361907 8.778644 8.965343 9.276305 9.148134 28 C 8.594855 8.893653 8.852230 9.085029 9.063440 29 C 7.698744 7.957149 7.766822 7.897409 7.906107 30 C 6.390213 6.753499 6.663872 6.770605 6.674809 31 C 9.951829 10.174418 10.047326 10.284388 10.336598 32 H 5.584095 6.248971 6.956195 6.584541 5.737159 33 H 5.523360 6.140135 6.039581 4.948749 3.931272 34 H 1.082030 2.111659 3.398284 3.852576 3.429413 35 H 3.306665 2.186947 1.088400 2.159651 3.326932 36 H 3.479172 4.384178 4.366743 3.691855 2.712023 37 H 5.576869 6.360713 7.164725 7.577304 7.136771 38 H 7.271046 7.890259 8.394279 8.754665 8.444480 39 H 9.246289 9.672945 9.930914 10.292212 10.156009 40 H 8.159511 8.315147 7.938129 7.993698 8.096899 41 H 5.799116 6.123688 5.879485 5.861383 5.785021 42 H 4.303932 5.246191 5.267677 4.263361 2.959867 43 H 4.681605 5.881409 6.294675 5.548313 4.218425 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889206 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540011 1.475884 0.000000 26 C 6.093396 4.721548 3.030111 2.508630 1.400382 27 C 7.278539 5.973940 4.411367 3.779825 2.421906 28 C 7.449889 6.309356 5.210814 4.270903 2.795154 29 C 6.489522 5.520478 4.950540 3.764978 2.421746 30 C 5.130021 4.135594 3.768223 2.485830 1.399849 31 C 8.828073 7.727498 6.622265 5.706385 4.230650 32 H 6.306804 7.326953 9.050531 9.462737 10.891040 33 H 5.012063 6.463523 8.798367 8.610856 9.787094 34 H 2.964109 3.082720 4.318825 4.694215 6.024081 35 H 4.879182 5.269226 6.686433 6.235535 6.900043 36 H 1.085153 2.128074 4.478495 3.909083 4.945382 37 H 4.932032 3.482942 1.080072 2.210753 2.943492 38 H 6.288636 4.841095 2.739095 2.738034 2.162194 39 H 8.220133 6.866030 5.073353 4.653928 3.404737 40 H 6.950220 6.156215 5.889921 4.632596 3.404626 41 H 4.479541 3.740984 4.033407 2.677373 2.146821 42 H 2.758499 4.154250 6.488571 6.216933 7.366934 43 H 3.075839 4.110071 6.089245 6.142230 7.427016 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399594 0.000000 29 C 2.787388 2.424784 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386060 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721374 32 H 11.920410 13.238159 13.615094 12.733359 11.359464 33 H 11.057740 12.182156 12.177363 11.042202 9.794333 34 H 6.994736 8.256918 8.663533 7.911247 6.584000 35 H 8.078730 8.898748 8.693032 7.617426 6.647311 36 H 6.249351 7.317704 7.317632 6.245734 4.958574 37 H 2.924276 4.254500 5.284137 5.303611 4.303886 38 H 1.084380 2.131483 3.384947 3.871606 3.401335 39 H 2.147174 1.083975 2.156612 3.406544 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871012 3.393065 2.145382 1.083350 42 H 8.609845 9.729651 9.773465 8.703649 7.437260 43 H 8.496292 9.720390 9.999847 9.115134 7.800442 31 32 33 34 35 31 C 0.000000 32 H 15.024428 0.000000 33 H 13.466167 4.165299 0.000000 34 H 10.051887 5.513896 6.078170 0.000000 35 H 9.798325 7.985881 7.036757 4.190486 0.000000 36 H 8.635312 6.878210 4.878366 3.973539 5.126622 37 H 6.624222 9.745084 9.776393 5.020591 7.487364 38 H 4.583604 11.783133 11.263374 6.933071 8.520444 39 H 2.674758 14.053472 13.154438 9.060905 9.851808 40 H 2.675944 13.200020 11.229117 8.494893 7.711912 41 H 4.597454 10.727465 8.922343 6.146738 5.894344 42 H 11.080980 5.194394 2.573180 4.780663 6.249042 43 H 11.362384 4.810599 3.530636 4.759374 7.313350 36 37 38 39 40 36 H 0.000000 37 H 5.551041 0.000000 38 H 6.588347 2.281591 0.000000 39 H 8.308011 4.708996 2.455021 0.000000 40 H 6.575961 6.321253 4.955649 4.301348 0.000000 41 H 4.178285 4.774434 4.294951 4.954973 2.477011 42 H 2.494199 7.495644 8.824413 10.685733 8.980942 43 H 3.216644 6.968731 8.502619 10.573000 9.570454 41 42 43 41 H 0.000000 42 H 6.641652 0.000000 43 H 7.199693 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248759 0.0642521 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8924955962 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8583784835 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000040 0.000037 -0.000024 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3047. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1874 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3047. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2156 375. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 4 cycles NFock= 4 Conv=0.89D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001405 -0.000000440 0.000000063 2 9 -0.000000306 -0.000002351 -0.000000077 3 9 -0.000001298 0.000000980 -0.000000044 4 8 0.000001512 0.000000481 -0.000000004 5 1 0.000001462 0.000000657 0.000000170 6 7 0.000000508 0.000002054 -0.000000242 7 7 0.000000832 0.000001254 0.000000435 8 7 0.000000514 0.000001419 -0.000000352 9 7 0.000000019 -0.000000001 0.000000106 10 7 -0.000001435 -0.000001374 -0.000000113 11 6 0.000001271 0.000001566 0.000000686 12 6 -0.000000176 0.000001755 0.000000045 13 6 0.000000146 0.000001768 0.000000111 14 6 0.000000382 0.000000798 0.000000189 15 6 -0.000000117 0.000000145 -0.000000068 16 6 -0.000000024 -0.000000731 -0.000000049 17 6 -0.000000179 -0.000001547 -0.000000155 18 6 -0.000001392 -0.000001182 -0.000000232 19 6 -0.000001814 -0.000000277 -0.000000124 20 6 -0.000001090 0.000000050 0.000000063 21 6 0.000000010 0.000000632 0.000000105 22 6 0.000000479 0.000000042 0.000000094 23 6 0.000001479 -0.000000580 -0.000000031 24 6 0.000000484 -0.000000383 -0.000000026 25 6 0.000000082 -0.000000524 -0.000000040 26 6 0.000000615 -0.000000933 -0.000000109 27 6 0.000000186 -0.000000921 0.000000087 28 6 -0.000000695 -0.000001101 -0.000000128 29 6 -0.000001313 -0.000000737 0.000000115 30 6 -0.000000810 -0.000000761 -0.000000151 31 6 -0.000001181 -0.000001294 -0.000000215 32 1 0.000001476 0.000001114 0.000000150 33 1 -0.000000651 0.000002283 0.000000035 34 1 0.000000793 -0.000000935 -0.000000077 35 1 -0.000001800 -0.000001842 -0.000000180 36 1 -0.000000565 0.000001109 0.000000038 37 1 0.000001864 -0.000001028 0.000000030 38 1 0.000001260 -0.000001043 0.000000025 39 1 0.000000567 -0.000001373 -0.000000042 40 1 -0.000001918 -0.000000678 -0.000000145 41 1 -0.000001189 -0.000000286 -0.000000138 42 1 -0.000000292 0.000002071 0.000000062 43 1 0.000000899 0.000002145 0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002351 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 0.000000427 RMS 0.000000086 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 23 33 44 106 DE= -2.00D-11 DEPred=-5.92D-11 R= 3.38D-01 Trust test= 3.38D-01 RLast= 1.84D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 Eigenvalues --- 0.00099 0.00205 0.00296 0.00405 0.00838 Eigenvalues --- 0.01074 0.01278 0.01489 0.01601 0.01718 Eigenvalues --- 0.01840 0.01875 0.01941 0.01989 0.02038 Eigenvalues --- 0.02099 0.02135 0.02150 0.02155 0.02171 Eigenvalues --- 0.02200 0.02213 0.02225 0.02261 0.02430 Eigenvalues --- 0.02440 0.02524 0.02568 0.02584 0.02612 Eigenvalues --- 0.02854 0.03547 0.04442 0.05053 0.05398 Eigenvalues --- 0.05721 0.05882 0.06503 0.06885 0.07131 Eigenvalues --- 0.07394 0.08166 0.09247 0.09913 0.12002 Eigenvalues --- 0.12710 0.14198 0.15531 0.15777 0.15850 Eigenvalues --- 0.15928 0.15974 0.16002 0.16007 0.16132 Eigenvalues --- 0.16491 0.17393 0.18437 0.19277 0.20407 Eigenvalues --- 0.21925 0.22291 0.22834 0.23097 0.23746 Eigenvalues --- 0.23866 0.24174 0.24463 0.24766 0.24949 Eigenvalues --- 0.25075 0.25178 0.25950 0.26872 0.27760 Eigenvalues --- 0.29602 0.30212 0.30588 0.31086 0.32111 Eigenvalues --- 0.33203 0.33897 0.34407 0.34811 0.34961 Eigenvalues --- 0.35071 0.35278 0.35307 0.35401 0.35436 Eigenvalues --- 0.35443 0.35464 0.35575 0.35692 0.35795 Eigenvalues --- 0.36160 0.36226 0.36630 0.40253 0.42178 Eigenvalues --- 0.42530 0.43751 0.44065 0.45832 0.46598 Eigenvalues --- 0.46654 0.48028 0.48131 0.49065 0.49497 Eigenvalues --- 0.50596 0.50895 0.51601 0.52281 0.53873 Eigenvalues --- 0.54172 0.56216 0.56558 0.57964 0.59963 Eigenvalues --- 0.64044 0.67891 1.28436 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-7.19908338D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66670 0.33330 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001140 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24035 -0.00000 -0.00000 -0.00000 -0.00000 3.24035 R3 2.53644 0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 -0.00000 -0.00000 0.00000 -0.00000 2.55232 R5 1.84796 -0.00000 -0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 -0.00000 0.00000 -0.00000 0.00000 2.60110 R7 2.55982 0.00000 0.00000 0.00000 0.00000 2.55982 R8 2.49879 -0.00000 -0.00000 0.00000 -0.00000 2.49879 R9 2.55997 -0.00000 -0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 0.00000 -0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 0.00000 -0.00000 0.00000 0.00000 2.45932 R14 2.60198 -0.00000 -0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 0.00000 0.00000 0.00000 0.00000 2.19162 R16 2.04127 -0.00000 -0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 -0.00000 -0.00000 0.00000 -0.00000 2.86814 R19 2.05309 0.00000 0.00000 -0.00000 0.00000 2.05309 R20 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R21 2.96607 -0.00000 -0.00000 0.00000 -0.00000 2.96607 R22 2.77781 0.00000 0.00000 -0.00000 0.00000 2.77781 R23 2.79750 -0.00000 0.00000 -0.00000 0.00000 2.79750 R24 2.77886 -0.00000 0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 0.00000 -0.00000 0.00000 0.00000 2.99257 R26 2.54414 -0.00000 -0.00000 0.00000 -0.00000 2.54414 R27 2.04474 -0.00000 0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 0.00000 0.00000 -0.00000 0.00000 2.73954 R29 2.55019 -0.00000 -0.00000 0.00000 -0.00000 2.55019 R30 2.05678 -0.00000 -0.00000 0.00000 -0.00000 2.05678 R31 2.52315 0.00000 -0.00000 0.00000 0.00000 2.52315 R32 2.79137 0.00000 -0.00000 0.00000 -0.00000 2.79137 R33 2.05064 0.00000 -0.00000 0.00000 0.00000 2.05064 R34 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04104 -0.00000 0.00000 -0.00000 0.00000 2.04104 R36 2.78902 0.00000 0.00000 0.00000 0.00000 2.78902 R37 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R38 2.64533 -0.00000 -0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R41 2.64485 -0.00000 -0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 -0.00000 -0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 -0.00000 -0.00000 -0.00000 -0.00000 2.64369 R44 2.71270 -0.00000 -0.00000 -0.00000 -0.00000 2.71270 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.55370 -0.00000 -0.00000 -0.00000 -0.00000 1.55370 A2 1.86579 -0.00000 -0.00000 -0.00000 -0.00000 1.86579 A3 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-0.00000 -0.00000 0.00000 0.00000 0.00091 D110 3.14149 0.00000 -0.00000 0.00000 -0.00000 3.14149 D111 -3.13895 -0.00000 -0.00000 0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 -0.00000 -0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.666335D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695301 5.257314 7.294694 2 9 0 -1.100817 8.022675 3.891030 3 9 0 3.912789 9.708382 3.997477 4 8 0 3.114901 5.640131 4.848027 5 1 0 3.295262 5.419607 3.912545 6 7 0 5.250494 7.453937 0.932546 7 7 0 4.383827 6.031066 2.448317 8 7 0 4.972028 7.081502 3.069413 9 7 0 2.056590 7.510311 8.469262 10 7 0 -0.504611 9.396278 15.391879 11 6 0 4.574689 6.304209 1.169915 12 6 0 5.477667 7.916548 2.150274 13 6 0 4.954539 7.172630 4.519304 14 6 0 3.552133 6.930094 5.046565 15 6 0 2.440556 8.033169 4.940789 16 6 0 1.079873 7.561378 4.598061 17 6 0 0.133640 8.438822 4.214308 18 6 0 0.374072 9.858620 4.381660 19 6 0 1.662505 10.257976 4.341426 20 6 0 2.679079 9.399449 4.452141 21 6 0 3.098856 7.552771 6.298598 22 6 0 2.318455 6.883476 7.359221 23 6 0 1.041589 5.476938 8.864624 24 6 0 1.332574 6.725912 9.338970 25 6 0 0.939176 7.282748 10.647942 26 6 0 0.403069 6.470687 11.655024 27 6 0 0.027907 7.009345 12.875153 28 6 0 0.191214 8.379806 13.107596 29 6 0 0.732421 9.200519 12.112270 30 6 0 1.102072 8.651021 10.894661 31 6 0 -0.193613 8.942248 14.371012 32 1 0 4.213552 5.650003 0.389907 33 1 0 5.989140 8.831488 2.408607 34 1 0 0.850601 6.506698 4.674704 35 1 0 -0.454820 10.488590 4.698977 36 1 0 3.738301 8.328394 6.707346 37 1 0 0.478304 4.686880 9.339043 38 1 0 0.285207 5.404494 11.496216 39 1 0 -0.385001 6.373625 13.649989 40 1 0 0.859502 10.261557 12.294704 41 1 0 1.521778 9.280148 10.118972 42 1 0 5.338644 8.148599 4.802717 43 1 0 5.601553 6.395955 4.935116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201002 0.000000 3 F 5.966649 5.290480 0.000000 4 O 2.854469 4.936054 4.232106 0.000000 5 H 3.745016 5.109005 4.333837 0.977900 0.000000 6 N 7.611930 7.029597 4.033085 4.814732 4.103879 7 N 5.595912 6.010761 4.018012 2.742556 1.924272 8 N 5.649566 6.200024 2.980568 2.947870 2.506853 9 N 2.566346 5.584974 5.317316 4.210811 5.164205 10 N 9.356016 11.597920 12.224697 11.763601 12.729024 11 C 6.848341 6.524489 4.474551 4.012541 3.153010 12 C 6.916854 6.805729 3.011921 4.247659 3.755424 13 C 4.689761 6.146921 2.790625 2.416791 2.488865 14 C 3.361562 4.917208 2.991579 1.376442 1.906189 15 C 3.715056 3.693701 2.421497 2.487966 2.935731 16 C 3.599902 2.338396 3.604960 2.809806 3.156749 17 C 4.695696 1.342226 3.992588 4.137897 4.382075 18 C 5.603877 2.405558 3.562679 5.052256 5.334628 19 C 5.807709 3.582649 2.341822 4.867297 5.124417 20 C 5.119103 4.061769 1.350629 3.805146 4.063249 21 C 2.869024 4.863584 3.256425 2.400542 3.206589 22 C 1.742666 5.001754 4.671544 2.913130 3.869966 23 C 1.714717 5.983921 7.059605 4.523085 5.441085 24 C 2.543111 6.105984 6.639592 4.952189 5.916474 25 C 3.989784 7.096824 7.678200 6.408664 7.374822 26 C 4.706869 8.059153 9.024347 7.374216 8.331598 27 C 6.082051 9.111274 10.059336 8.708561 9.671154 28 C 6.767723 9.313537 9.930233 9.180101 10.146273 29 C 6.299607 8.505108 8.730552 8.433374 9.386104 30 C 4.982863 7.368743 7.522585 7.048313 8.000129 31 C 8.198842 10.559292 11.183010 10.608368 11.574142 32 H 7.360155 6.791904 5.438332 4.591510 3.647646 33 H 7.421969 7.288295 2.757660 4.939310 4.599972 34 H 3.023050 2.592366 4.481786 2.430644 2.781909 35 H 6.223103 2.674103 4.491863 6.022680 6.354225 36 H 3.735018 5.607331 3.046014 3.327530 4.058108 37 H 2.446597 6.580425 8.095894 5.294294 6.157842 38 H 4.434278 8.161788 9.376241 7.229185 8.159211 39 H 6.779644 9.923156 11.079828 9.500624 10.453339 40 H 7.123279 8.914998 8.858473 9.049718 9.981884 41 H 4.918318 6.873609 6.585820 6.600804 7.521220 42 H 5.276686 6.504897 2.261503 3.352535 3.523523 43 H 4.703501 6.975536 3.834484 2.600441 2.705160 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185737 6.622384 6.151587 0.000000 10 N 15.683310 14.239286 13.681920 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815111 15.415072 12 C 1.322300 2.200080 1.340816 7.197110 14.605388 13 C 3.609925 2.432666 1.452858 4.910632 12.367692 14 C 4.481518 2.872431 2.438885 3.779967 11.382651 15 C 4.929227 3.741275 3.288780 3.587607 10.943370 16 C 5.553523 4.228400 4.209028 3.992841 11.062728 17 C 6.158097 5.194238 5.153940 4.760725 11.236645 18 C 6.438818 5.870785 5.529518 5.005388 11.054898 19 C 5.688300 5.371798 4.760351 4.974333 11.293866 20 C 4.773337 4.274047 3.541530 4.482588 11.393584 21 C 5.782199 4.334904 3.762779 2.408299 9.953454 22 C 7.086920 5.395307 5.048081 1.301417 8.877357 23 C 9.194632 7.255798 7.183832 2.306760 7.768978 24 C 9.303122 7.567962 7.258059 1.376907 6.866135 25 C 10.630413 8.981435 8.587112 2.459074 5.390405 26 C 11.808296 10.040077 9.744804 3.736848 4.831879 27 C 13.042199 11.342397 10.981898 4.876310 3.509264 28 C 13.216861 11.692511 11.194057 5.074426 2.595252 29 C 12.183997 10.806026 10.209691 4.228681 3.510612 30 C 10.857539 9.432645 8.869862 2.845151 4.833405 31 C 14.575518 13.098800 12.564727 6.476458 1.159756 32 H 2.150321 2.100299 3.131170 8.566750 16.166471 33 H 2.149884 3.228152 2.129233 7.344522 14.527668 34 H 5.853209 4.203179 4.460215 4.106132 11.182312 35 H 7.479687 6.953236 6.611687 5.421473 10.748663 36 H 6.033218 4.881982 4.038735 2.569389 9.724391 37 H 10.054829 8.033806 8.076882 3.349518 7.731842 38 H 11.850967 9.952676 9.787220 4.090809 5.633324 39 H 13.952033 12.179347 11.880548 5.838951 3.490690 40 H 12.500487 11.281368 10.589222 4.861727 3.493136 41 H 10.081111 8.808337 8.150739 2.477880 5.650069 42 H 3.933008 3.307388 2.068199 4.962140 12.158564 43 H 4.154893 2.792878 2.084976 5.128230 12.475218 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057804 3.615146 1.517752 0.000000 15 C 4.665117 4.126090 2.690407 1.569575 0.000000 16 C 5.054344 5.045631 3.894915 2.590704 1.480374 17 C 5.792048 5.752532 4.993730 3.828186 2.452385 18 C 6.371367 5.898932 5.311701 4.372463 2.813406 19 C 5.845645 4.983863 4.515361 3.891364 2.431946 20 C 4.893553 3.915314 3.184487 2.685755 1.470508 21 C 5.480910 4.795796 2.598837 1.469956 1.583599 22 C 6.613142 6.179077 3.885573 2.621547 2.680581 23 C 8.507392 8.409100 6.088378 4.795003 4.887525 24 C 8.799011 8.383123 6.045442 4.836617 4.720226 25 C 10.198406 9.654530 7.327719 6.190906 5.948854 26 C 11.285727 10.871170 8.492768 7.334806 7.188439 27 C 12.577084 12.064242 9.701473 8.585641 8.356029 28 C 12.885309 12.174732 9.894711 8.853116 8.477997 29 C 11.953526 11.108885 8.921421 7.939131 7.463951 30 C 10.589489 9.805589 7.594229 6.569978 6.133666 31 C 14.281628 13.511547 11.255717 10.248154 9.833329 32 H 1.080193 3.135937 4.463113 4.874482 5.434476 33 H 3.149947 1.079563 2.877022 4.063635 4.431897 34 H 5.117946 5.456204 4.160519 2.759677 2.220106 35 H 7.433658 6.950229 6.347365 5.370231 3.804046 36 H 5.954831 4.895091 2.757273 2.179013 2.211792 37 H 9.280666 9.332887 7.031750 5.736357 5.864530 38 H 11.217916 10.982654 8.579410 7.389063 7.384381 39 H 13.429653 12.999804 10.607473 9.477846 9.305268 40 H 12.378374 11.390170 9.314916 8.419289 7.845094 41 H 9.912724 9.000478 6.897954 5.947638 5.404876 42 H 4.145196 2.666201 1.086451 2.176198 2.903670 43 H 3.903794 3.175357 1.093047 2.120814 3.559833 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770733 2.379686 1.349505 0.000000 20 C 2.440750 2.731049 2.351353 1.335195 0.000000 21 C 2.639734 3.731201 4.051671 3.634798 2.644965 22 C 3.101233 4.133159 4.636592 4.574342 3.861514 23 C 4.748675 5.587716 6.304101 6.610837 6.126783 24 C 4.820590 5.534770 5.942013 6.128603 5.730792 25 C 6.057928 6.586125 6.798584 7.010515 6.774632 26 C 7.172754 7.701326 8.023763 8.331773 8.101814 27 C 8.361916 8.778658 8.965357 9.276314 9.148139 28 C 8.594867 8.893671 8.852248 9.085040 9.063446 29 C 7.698757 7.957169 7.766843 7.897423 7.906114 30 C 6.390226 6.753518 6.663892 6.770618 6.674815 31 C 9.951841 10.174437 10.047346 10.284400 10.336604 32 H 5.584072 6.248939 6.956159 6.584509 5.737134 33 H 5.523386 6.140165 6.039613 4.948781 3.931300 34 H 1.082030 2.111658 3.398284 3.852576 3.429413 35 H 3.306665 2.186947 1.088400 2.159651 3.326932 36 H 3.479172 4.384179 4.366743 3.691854 2.712022 37 H 5.576875 6.360722 7.164734 7.577309 7.136773 38 H 7.271052 7.890267 8.394287 8.754671 8.444483 39 H 9.246297 9.672957 9.930927 10.292220 10.156013 40 H 8.159525 8.315170 7.938153 7.993714 8.096906 41 H 5.799130 6.123710 5.879508 5.861398 5.785028 42 H 4.303933 5.246191 5.267678 4.263361 2.959867 43 H 4.681604 5.881407 6.294674 5.548312 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540012 1.475885 0.000000 26 C 6.093396 4.721548 3.030112 2.508630 1.400382 27 C 7.278539 5.973940 4.411368 3.779826 2.421907 28 C 7.449888 6.309356 5.210815 4.270903 2.795154 29 C 6.489521 5.520478 4.950540 3.764978 2.421746 30 C 5.130019 4.135594 3.768224 2.485830 1.399849 31 C 8.828072 7.727498 6.622266 5.706386 4.230650 32 H 6.306798 7.326950 9.050532 9.462734 10.891036 33 H 5.012074 6.463534 8.798376 8.610865 9.787103 34 H 2.964111 3.082724 4.318832 4.694223 6.024091 35 H 4.879184 5.269232 6.686442 6.235548 6.900060 36 H 1.085153 2.128073 4.478494 3.909081 4.945379 37 H 4.932031 3.482942 1.080072 2.210753 2.943493 38 H 6.288637 4.841096 2.739095 2.738035 2.162194 39 H 8.220133 6.866030 5.073354 4.653928 3.404737 40 H 6.950218 6.156214 5.889922 4.632596 3.404626 41 H 4.479539 3.740983 4.033407 2.677372 2.146821 42 H 2.758499 4.154249 6.488569 6.216930 7.366930 43 H 3.075841 4.110073 6.089244 6.142230 7.427015 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412595 2.787701 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454822 3.721374 32 H 11.920410 13.238157 13.615089 12.733352 11.359457 33 H 11.057749 12.182163 12.177371 11.042209 9.794341 34 H 6.994745 8.256928 8.663544 7.911260 6.584012 35 H 8.078744 8.898765 8.693055 7.617453 6.647335 36 H 6.249349 7.317702 7.317628 6.245729 4.958568 37 H 2.924277 4.254501 5.284139 5.303613 4.303887 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147174 1.083975 2.156611 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609843 9.729648 9.773459 8.703643 7.437254 43 H 8.496293 9.720390 9.999844 9.115129 7.800438 31 32 33 34 35 31 C 0.000000 32 H 15.024422 0.000000 33 H 13.466174 4.165298 0.000000 34 H 10.051899 5.513878 6.078193 0.000000 35 H 9.798350 7.985844 7.036789 4.190486 0.000000 36 H 8.635307 6.878203 4.878375 3.973541 5.126622 37 H 6.624224 9.745087 9.776402 5.020598 7.487374 38 H 4.583604 11.783135 11.263383 6.933077 8.520454 39 H 2.674757 14.053472 13.154445 9.060914 9.851823 40 H 2.675944 13.200011 11.229124 8.494907 7.711943 41 H 4.597454 10.727456 8.922352 6.146752 5.894372 42 H 11.080974 5.194392 2.573179 4.780664 6.249043 43 H 11.362380 4.810604 3.530622 4.759373 7.313349 36 37 38 39 40 36 H 0.000000 37 H 5.551039 0.000000 38 H 6.588348 2.281590 0.000000 39 H 8.308010 4.708998 2.455021 0.000000 40 H 6.575954 6.321255 4.955649 4.301348 0.000000 41 H 4.178277 4.774436 4.294951 4.954973 2.477011 42 H 2.494200 7.495642 8.824413 10.685731 8.980934 43 H 3.216649 6.968730 8.502622 10.573000 9.570448 41 42 43 41 H 0.000000 42 H 6.641644 0.000000 43 H 7.199688 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248757 0.0642520 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8923705987 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8582534840 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000008 -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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1660. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2170 428. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1660. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3127 512. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001544 -0.000000288 0.000000097 2 9 -0.000000180 -0.000002272 -0.000000109 3 9 -0.000001370 0.000000985 -0.000000022 4 8 0.000001307 0.000000533 0.000000077 5 1 0.000001537 0.000000624 0.000000175 6 7 0.000000162 0.000001834 0.000000034 7 7 0.000001433 0.000001235 0.000000139 8 7 0.000000440 0.000001675 0.000000127 9 7 0.000000031 0.000000000 0.000000052 10 7 -0.000001473 -0.000001444 -0.000000226 11 6 0.000001033 0.000001257 0.000000118 12 6 -0.000000185 0.000002055 0.000000208 13 6 0.000000388 0.000001748 0.000000064 14 6 0.000000563 0.000000832 0.000000082 15 6 -0.000000244 0.000000126 -0.000000059 16 6 0.000000125 -0.000000820 -0.000000025 17 6 -0.000000552 -0.000001445 -0.000000110 18 6 -0.000001449 -0.000001303 -0.000000127 19 6 -0.000001605 -0.000000383 -0.000000135 20 6 -0.000001029 0.000000226 -0.000000091 21 6 0.000000028 0.000000580 0.000000050 22 6 0.000000475 0.000000104 -0.000000014 23 6 0.000001285 -0.000000622 0.000000057 24 6 0.000000487 -0.000000477 0.000000030 25 6 0.000000075 -0.000000656 -0.000000017 26 6 0.000000618 -0.000000967 -0.000000065 27 6 0.000000173 -0.000001339 -0.000000074 28 6 -0.000000698 -0.000001103 -0.000000209 29 6 -0.000001162 -0.000000605 -0.000000260 30 6 -0.000000832 -0.000000566 -0.000000107 31 6 -0.000001197 -0.000001076 0.000000178 32 1 0.000001519 0.000001061 0.000000144 33 1 -0.000000723 0.000002368 0.000000073 34 1 0.000000786 -0.000000979 -0.000000004 35 1 -0.000001849 -0.000001813 -0.000000197 36 1 -0.000000501 0.000001045 0.000000004 37 1 0.000001831 -0.000000998 0.000000056 38 1 0.000001303 -0.000001024 0.000000049 39 1 0.000000581 -0.000001399 -0.000000003 40 1 -0.000001953 -0.000000610 -0.000000143 41 1 -0.000001237 -0.000000285 -0.000000072 42 1 -0.000000303 0.000001992 0.000000082 43 1 0.000000817 0.000002194 0.000000171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002368 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 0.000000353 RMS 0.000000068 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 33 44 107 DE= -3.68D-11 DEPred=-1.67D-11 R= 2.21D+00 Trust test= 2.21D+00 RLast= 6.50D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00175 0.00204 0.00323 0.00437 0.00819 Eigenvalues --- 0.01015 0.01269 0.01489 0.01591 0.01676 Eigenvalues --- 0.01839 0.01878 0.01940 0.01970 0.02044 Eigenvalues --- 0.02099 0.02125 0.02148 0.02155 0.02170 Eigenvalues --- 0.02199 0.02212 0.02222 0.02260 0.02430 Eigenvalues --- 0.02437 0.02519 0.02548 0.02562 0.02617 Eigenvalues --- 0.02749 0.03498 0.04186 0.05055 0.05457 Eigenvalues --- 0.05723 0.05868 0.06493 0.06864 0.07172 Eigenvalues --- 0.07364 0.08136 0.09189 0.09851 0.12109 Eigenvalues --- 0.12693 0.13821 0.15519 0.15747 0.15802 Eigenvalues --- 0.15916 0.15975 0.16002 0.16007 0.16117 Eigenvalues --- 0.16429 0.17398 0.18262 0.19301 0.20405 Eigenvalues --- 0.21927 0.22258 0.22873 0.23183 0.23729 Eigenvalues --- 0.23883 0.24195 0.24332 0.24726 0.24929 Eigenvalues --- 0.25079 0.25141 0.25940 0.26744 0.27775 Eigenvalues --- 0.29311 0.29765 0.30567 0.30853 0.32127 Eigenvalues --- 0.33193 0.33929 0.34348 0.34889 0.34955 Eigenvalues --- 0.35024 0.35252 0.35308 0.35399 0.35431 Eigenvalues --- 0.35440 0.35471 0.35581 0.35707 0.35793 Eigenvalues --- 0.36153 0.36234 0.36818 0.40115 0.42175 Eigenvalues --- 0.42523 0.43853 0.44525 0.45837 0.46267 Eigenvalues --- 0.46599 0.47787 0.48042 0.49051 0.49424 Eigenvalues --- 0.50383 0.50613 0.51614 0.52270 0.53791 Eigenvalues --- 0.54159 0.55990 0.56516 0.57935 0.59930 Eigenvalues --- 0.64063 0.68185 1.28397 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-8.87335447D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75362603D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002229 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 0.00000 -0.00000 -0.00000 3.29316 R2 3.24035 -0.00000 0.00000 0.00000 0.00000 3.24035 R3 2.53644 -0.00000 0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 -0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 0.00000 0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 -0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 -0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 -0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 -0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R14 2.60198 0.00000 0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 -0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 0.00000 0.00000 0.00000 0.00000 2.04127 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 -0.00000 0.00000 0.00000 0.00000 2.86814 R19 2.05309 -0.00000 0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 -0.00000 0.00000 0.00000 0.00000 2.96607 R22 2.77781 -0.00000 0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 0.00000 0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 -0.00000 0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 0.00000 0.00000 0.00000 0.00000 2.99257 R26 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R27 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R28 2.73954 0.00000 0.00000 -0.00000 -0.00000 2.73954 R29 2.55019 0.00000 0.00000 0.00000 0.00000 2.55019 R30 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R31 2.52315 -0.00000 0.00000 0.00000 0.00000 2.52315 R32 2.79137 -0.00000 0.00000 -0.00000 -0.00000 2.79136 R33 2.05064 -0.00000 0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R35 2.04104 -0.00000 0.00000 0.00000 0.00000 2.04104 R36 2.78902 -0.00000 0.00000 -0.00000 -0.00000 2.78902 R37 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R38 2.64533 0.00000 0.00000 0.00000 0.00000 2.64533 R39 2.61822 0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 R41 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R42 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R43 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R44 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 R45 2.61928 0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R47 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.55370 0.00000 0.00000 0.00000 0.00000 1.55370 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86580 A3 1.79392 -0.00000 0.00000 0.00000 0.00000 1.79392 A4 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A5 1.90961 -0.00000 0.00000 -0.00000 -0.00000 1.90961 A6 2.09550 0.00000 0.00000 -0.00000 -0.00000 2.09550 A7 2.27783 0.00000 0.00000 0.00000 0.00000 2.27783 A8 1.94999 -0.00000 0.00000 -0.00000 -0.00000 1.94999 A9 2.00108 -0.00000 0.00000 -0.00000 -0.00000 2.00108 A10 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A11 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A12 1.92690 -0.00000 0.00000 -0.00000 -0.00000 1.92690 A13 2.21214 0.00000 0.00000 -0.00000 -0.00000 2.21214 A14 2.14415 -0.00000 0.00000 0.00000 0.00000 2.14415 A15 1.92601 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A16 1.88853 0.00000 0.00000 0.00000 0.00000 1.88853 A17 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A18 1.96016 -0.00000 0.00000 -0.00000 -0.00000 1.96016 A19 1.87680 0.00000 0.00000 0.00000 0.00000 1.87680 A20 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A21 1.97487 0.00000 0.00000 0.00000 0.00000 1.97487 A22 2.00860 0.00000 0.00000 -0.00000 -0.00000 2.00859 A23 2.00633 -0.00000 0.00000 -0.00000 -0.00000 2.00633 A24 2.11608 -0.00000 0.00000 0.00000 0.00000 2.11608 A25 2.10962 -0.00000 0.00000 0.00000 0.00000 2.10962 A26 2.02926 0.00000 0.00000 0.00000 0.00000 2.02926 A27 2.16578 -0.00000 0.00000 0.00000 0.00000 2.16578 A28 1.94794 0.00000 0.00000 0.00000 0.00000 1.94794 A29 2.07592 -0.00000 0.00000 0.00000 0.00000 2.07592 A30 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A31 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A32 2.08174 0.00000 0.00000 0.00000 0.00000 2.08174 A33 2.10196 0.00000 0.00000 0.00000 0.00000 2.10196 A34 2.10946 0.00000 0.00000 0.00000 0.00000 2.10946 A35 2.07600 -0.00000 0.00000 0.00000 0.00000 2.07600 A36 2.08154 0.00000 0.00000 -0.00000 -0.00000 2.08154 A37 2.03166 0.00000 0.00000 0.00000 0.00000 2.03166 A38 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 A39 2.17064 -0.00000 0.00000 -0.00000 -0.00000 2.17064 A40 2.13431 -0.00000 0.00000 -0.00000 -0.00000 2.13431 A41 2.06297 -0.00000 0.00000 0.00000 0.00000 2.06297 A42 2.11820 0.00000 0.00000 -0.00000 -0.00000 2.11820 A43 2.09610 0.00000 0.00000 0.00000 0.00000 2.09610 A44 2.19267 0.00000 0.00000 0.00000 0.00000 2.19267 A45 2.02851 -0.00000 0.00000 -0.00000 -0.00000 2.02851 A46 2.13351 0.00000 0.00000 -0.00000 -0.00000 2.13351 A47 1.92954 -0.00000 0.00000 -0.00000 -0.00000 1.92954 A48 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A49 1.99225 -0.00000 0.00000 -0.00000 -0.00000 1.99225 A50 2.19586 -0.00000 0.00000 -0.00000 -0.00000 2.19586 A51 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A52 1.93209 -0.00000 0.00000 -0.00000 -0.00000 1.93209 A53 2.10284 -0.00000 0.00000 0.00000 0.00000 2.10284 A54 2.24820 0.00000 0.00000 -0.00000 -0.00000 2.24820 A55 1.99670 0.00000 0.00000 0.00000 0.00000 1.99670 A56 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A57 2.20879 -0.00000 0.00000 -0.00000 -0.00000 2.20879 A58 2.11891 -0.00000 0.00000 -0.00000 -0.00000 2.11891 A59 2.08757 -0.00000 0.00000 0.00000 0.00000 2.08757 A60 2.07671 0.00000 0.00000 0.00000 0.00000 2.07671 A61 2.10775 0.00000 0.00000 -0.00000 -0.00000 2.10775 A62 2.10186 0.00000 0.00000 -0.00000 -0.00000 2.10186 A63 2.07351 -0.00000 0.00000 0.00000 0.00000 2.07351 A64 2.08904 -0.00000 0.00000 -0.00000 -0.00000 2.08903 A65 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A66 2.09439 -0.00000 0.00000 0.00000 0.00000 2.09439 A67 2.09603 -0.00000 0.00000 0.00000 0.00000 2.09603 A68 2.09272 0.00000 0.00000 -0.00000 -0.00000 2.09272 A69 2.09443 0.00000 0.00000 -0.00000 -0.00000 2.09443 A70 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A71 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A72 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A73 2.10749 0.00000 0.00000 -0.00000 -0.00000 2.10749 A74 2.07889 0.00000 0.00000 0.00000 0.00000 2.07889 A75 2.09681 -0.00000 0.00000 -0.00000 -0.00000 2.09681 A76 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 A77 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D2 3.13443 0.00000 0.00000 0.00000 0.00000 3.13444 D3 -0.00873 -0.00000 0.00000 -0.00000 -0.00000 -0.00873 D4 3.12197 -0.00000 0.00000 -0.00000 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2.27260 -0.00000 0.00000 -0.00005 -0.00005 2.27256 D24 0.12159 -0.00000 0.00000 -0.00005 -0.00005 0.12155 D25 -1.95176 -0.00000 0.00000 -0.00005 -0.00005 -1.95180 D26 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D27 -3.13207 -0.00000 0.00000 -0.00000 -0.00000 -3.13207 D28 -0.00259 0.00000 0.00000 -0.00000 -0.00000 -0.00259 D29 -3.13471 0.00000 0.00000 0.00000 0.00000 -3.13471 D30 1.17088 -0.00000 0.00000 -0.00001 -0.00001 1.17087 D31 -1.32503 -0.00000 0.00000 -0.00001 -0.00001 -1.32504 D32 -2.63034 0.00000 0.00000 -0.00001 -0.00001 -2.63035 D33 -3.00356 -0.00000 0.00000 -0.00001 -0.00001 -3.00356 D34 0.78372 -0.00000 0.00000 -0.00001 -0.00001 0.78372 D35 -0.52159 -0.00000 0.00000 -0.00001 -0.00001 -0.52160 D36 -0.90515 -0.00000 0.00000 -0.00001 -0.00001 -0.90516 D37 2.88213 -0.00000 0.00000 -0.00001 -0.00001 2.88212 D38 1.57682 0.00000 0.00000 -0.00001 -0.00001 1.57681 D39 -0.03496 -0.00000 0.00000 -0.00000 -0.00000 -0.03496 D40 -2.58470 -0.00000 0.00000 -0.00001 -0.00001 -2.58471 D41 2.44943 0.00000 0.00000 -0.00000 -0.00000 2.44943 D42 -0.10031 0.00000 0.00000 -0.00001 -0.00001 -0.10032 D43 0.07800 -0.00000 0.00000 -0.00000 -0.00000 0.07800 D44 2.67106 -0.00000 0.00000 0.00000 0.00000 2.67106 D45 -2.39295 -0.00000 0.00000 -0.00000 -0.00000 -2.39295 D46 0.20010 -0.00000 0.00000 0.00000 0.00000 0.20011 D47 -2.89969 0.00000 0.00000 -0.00001 -0.00001 -2.89969 D48 0.25883 0.00000 0.00000 -0.00000 -0.00000 0.25883 D49 -0.27818 -0.00000 0.00000 -0.00000 -0.00000 -0.27818 D50 2.88034 -0.00000 0.00000 0.00000 0.00000 2.88034 D51 2.27672 -0.00000 0.00000 -0.00001 -0.00001 2.27672 D52 -0.84794 -0.00000 0.00000 -0.00000 -0.00000 -0.84795 D53 0.06503 0.00000 0.00000 0.00000 0.00000 0.06503 D54 3.09161 0.00000 0.00000 0.00000 0.00000 3.09161 D55 -2.50838 -0.00000 0.00000 -0.00000 -0.00000 -2.50839 D56 0.51820 0.00000 0.00000 -0.00000 -0.00000 0.51820 D57 1.22660 0.00000 0.00000 0.00000 0.00000 1.22660 D58 -2.03000 0.00000 0.00000 0.00000 0.00000 -2.03000 D59 -0.22249 0.00000 0.00000 0.00000 0.00000 -0.22249 D60 -2.56454 0.00000 0.00000 0.00000 0.00000 -2.56453 D61 2.28300 0.00000 0.00000 -0.00000 -0.00000 2.28300 D62 -0.05905 0.00000 0.00000 -0.00000 -0.00000 -0.05905 D63 3.13257 0.00000 0.00000 0.00000 0.00000 3.13257 D64 -0.20337 0.00000 0.00000 0.00000 0.00000 -0.20337 D65 -0.02615 0.00000 0.00000 -0.00000 -0.00000 -0.02615 D66 2.92110 0.00000 0.00000 -0.00000 -0.00000 2.92110 D67 -2.83580 0.00000 0.00000 0.00000 0.00000 -2.83580 D68 0.48865 0.00000 0.00000 0.00000 0.00000 0.48865 D69 0.49639 0.00000 0.00000 0.00000 0.00000 0.49639 D70 -2.46235 -0.00000 0.00000 0.00000 0.00000 -2.46235 D71 -0.26150 -0.00000 0.00000 -0.00000 -0.00000 -0.26150 D72 2.68490 -0.00000 0.00000 -0.00000 -0.00000 2.68490 D73 2.76702 0.00000 0.00000 0.00001 0.00001 2.76703 D74 -0.25585 0.00000 0.00000 0.00000 0.00000 -0.25585 D75 -0.07125 -0.00000 0.00000 -0.00000 -0.00000 -0.07125 D76 3.05464 0.00000 0.00000 0.00000 0.00000 3.05464 D77 1.26041 0.00000 0.00000 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D96 3.13567 0.00000 0.00000 -0.00000 -0.00000 3.13567 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D99 3.12443 0.00000 0.00000 -0.00000 -0.00000 3.12443 D100 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D101 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13395 0.00000 0.00000 -0.00000 -0.00000 3.13395 D104 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D105 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00186 0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00091 0.00000 0.00000 0.00000 0.00000 0.00092 D110 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 0.00000 0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.194616D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695297 5.257318 7.294688 2 9 0 -1.100814 8.022703 3.891041 3 9 0 3.912800 9.708390 3.997489 4 8 0 3.114897 5.640136 4.848023 5 1 0 3.295274 5.419601 3.912547 6 7 0 5.250462 7.453924 0.932539 7 7 0 4.383865 6.031029 2.448325 8 7 0 4.972028 7.081491 3.069410 9 7 0 2.056595 7.510310 8.469261 10 7 0 -0.504622 9.396270 15.391875 11 6 0 4.574704 6.304171 1.169920 12 6 0 5.477626 7.916552 2.150262 13 6 0 4.954541 7.172627 4.519300 14 6 0 3.552135 6.930096 5.046563 15 6 0 2.440561 8.033176 4.940790 16 6 0 1.079876 7.561393 4.598062 17 6 0 0.133645 8.438844 4.214318 18 6 0 0.374085 9.858639 4.381680 19 6 0 1.662519 10.257990 4.341444 20 6 0 2.679089 9.399458 4.452151 21 6 0 3.098862 7.552771 6.298597 22 6 0 2.318458 6.883476 7.359219 23 6 0 1.041583 5.476941 8.864617 24 6 0 1.332575 6.725912 9.338967 25 6 0 0.939175 7.282747 10.647938 26 6 0 0.403086 6.470681 11.655026 27 6 0 0.027922 7.009337 12.875155 28 6 0 0.191209 8.379802 13.107593 29 6 0 0.732399 9.200520 12.112262 30 6 0 1.102052 8.651023 10.894652 31 6 0 -0.193620 8.942242 14.371008 32 1 0 4.213588 5.649945 0.389918 33 1 0 5.989066 8.831514 2.408584 34 1 0 0.850600 6.506713 4.674699 35 1 0 -0.454804 10.488610 4.699004 36 1 0 3.738309 8.328392 6.707346 37 1 0 0.478292 4.686886 9.339033 38 1 0 0.285240 5.404485 11.496222 39 1 0 -0.384972 6.373614 13.649995 40 1 0 0.859465 10.261560 12.294692 41 1 0 1.521746 9.280154 10.118960 42 1 0 5.338647 8.148597 4.802709 43 1 0 5.601556 6.395954 4.935115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201000 0.000000 3 F 5.966647 5.290482 0.000000 4 O 2.854466 4.936057 4.232109 0.000000 5 H 3.745015 5.109031 4.333851 0.977900 0.000000 6 N 7.611913 7.029577 4.033097 4.814716 4.103861 7 N 5.595914 6.010815 4.018059 2.742559 1.924271 8 N 5.649562 6.200030 2.980586 2.947865 2.506844 9 N 2.566346 5.584969 5.317311 4.210810 5.164207 10 N 9.356015 11.597901 12.224691 11.763600 12.729025 11 C 6.848334 6.524520 4.474592 4.012534 3.153000 12 C 6.916839 6.805693 3.011911 4.247644 3.755406 13 C 4.689761 6.146923 2.790628 2.416792 2.488859 14 C 3.361562 4.917210 2.991580 1.376442 1.906191 15 C 3.715056 3.693700 2.421497 2.487966 2.935744 16 C 3.599902 2.338396 3.604961 2.809807 3.156769 17 C 4.695693 1.342226 3.992590 4.137899 4.382099 18 C 5.603871 2.405558 3.562679 5.052256 5.334650 19 C 5.807705 3.582650 2.341822 4.867299 5.124436 20 C 5.119100 4.061769 1.350629 3.805148 4.063265 21 C 2.869023 4.863583 3.256423 2.400541 3.206592 22 C 1.742666 5.001752 4.671541 2.913128 3.869968 23 C 1.714717 5.983914 7.059602 4.523083 5.441085 24 C 2.543111 6.105976 6.639587 4.952187 5.916474 25 C 3.989783 7.096813 7.678194 6.408662 7.374823 26 C 4.706868 8.059153 9.024341 7.374212 8.331597 27 C 6.082050 9.111271 10.059330 8.708557 9.671153 28 C 6.767721 9.313521 9.930226 9.180099 10.146274 29 C 6.299606 8.505080 8.730545 8.433374 9.386107 30 C 4.982862 7.368716 7.522578 7.048312 8.000131 31 C 8.198841 10.559274 11.183004 10.608366 11.574144 32 H 7.360149 6.791960 5.438383 4.591505 3.647639 33 H 7.421949 7.288227 2.757609 4.939292 4.599953 34 H 3.023051 2.592366 4.481787 2.430645 2.781927 35 H 6.223096 2.674103 4.491862 6.022680 6.354247 36 H 3.735019 5.607329 3.046008 3.327529 4.058109 37 H 2.446598 6.580416 8.095890 5.294293 6.157841 38 H 4.434277 8.161800 9.376235 7.229179 8.159207 39 H 6.779643 9.923160 11.079822 9.500620 10.453336 40 H 7.123278 8.914960 8.858466 9.049718 9.981888 41 H 4.918317 6.873570 6.585813 6.600805 7.521225 42 H 5.276690 6.504894 2.261498 3.352536 3.523518 43 H 4.703502 6.975540 3.834484 2.600446 2.705151 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354679 0.000000 9 N 8.185728 6.622396 6.151588 0.000000 10 N 15.683307 14.239299 13.681924 7.618351 0.000000 11 C 1.354596 1.321116 2.090492 7.815116 15.415079 12 C 1.322301 2.200081 1.340816 7.197099 14.605382 13 C 3.609925 2.432665 1.452857 4.910633 12.367697 14 C 4.481507 2.872444 2.438884 3.779967 11.382652 15 C 4.929214 3.741310 3.288783 3.587607 10.943368 16 C 5.553503 4.228442 4.209030 3.992840 11.062722 17 C 6.158080 5.194292 5.153947 4.760719 11.236629 18 C 6.438810 5.870843 5.529529 5.005378 11.054878 19 C 5.688300 5.371855 4.760364 4.974325 11.293852 20 C 4.773335 4.274096 3.541541 4.482583 11.393577 21 C 5.782192 4.334920 3.762780 2.408299 9.953456 22 C 7.086909 5.395317 5.048080 1.301417 8.877358 23 C 9.194617 7.255801 7.183829 2.306760 7.768976 24 C 9.303111 7.567970 7.258058 1.376907 6.866135 25 C 10.630404 8.981444 8.587113 2.459074 5.390405 26 C 11.808283 10.040081 9.744800 3.736846 4.831879 27 C 13.042188 11.342403 10.981896 4.876309 3.509264 28 C 13.216854 11.692523 11.194059 5.074426 2.595252 29 C 12.183993 10.806042 10.209697 4.228683 3.510613 30 C 10.857534 9.432661 8.869868 2.845154 4.833406 31 C 14.575513 13.098813 12.564730 6.476459 1.159755 32 H 2.150321 2.100299 3.131171 8.566759 16.166483 33 H 2.149884 3.228152 2.129233 7.344502 14.527655 34 H 5.853183 4.203210 4.460212 4.106133 11.182309 35 H 7.479681 6.953294 6.611697 5.421460 10.748636 36 H 6.033217 4.881996 4.038738 2.569390 9.724396 37 H 10.054812 8.033808 8.076879 3.349518 7.731838 38 H 11.850951 9.952674 9.787211 4.090805 5.633325 39 H 13.952020 12.179350 11.880544 5.838950 3.490690 40 H 12.500488 11.281388 10.589232 4.861730 3.493137 41 H 10.081109 8.808358 8.150749 2.477885 5.650070 42 H 3.933010 3.307390 2.068200 4.962145 12.158574 43 H 4.154899 2.792859 2.084975 5.128228 12.475221 11 12 13 14 15 11 C 0.000000 12 C 2.091916 0.000000 13 C 3.480926 2.537594 0.000000 14 C 4.057807 3.615131 1.517752 0.000000 15 C 4.665136 4.126065 2.690408 1.569576 0.000000 16 C 5.054364 5.045599 3.894916 2.590705 1.480374 17 C 5.792081 5.752499 4.993732 3.828188 2.452385 18 C 6.371409 5.898903 5.311702 4.372463 2.813405 19 C 5.845689 4.983839 4.515363 3.891365 2.431946 20 C 4.893588 3.915292 3.184489 2.685756 1.470507 21 C 5.480917 4.795784 2.598837 1.469956 1.583600 22 C 6.613144 6.179063 3.885574 2.621547 2.680581 23 C 8.507386 8.409087 6.088380 4.795004 4.887524 24 C 8.799011 8.383111 6.045443 4.836617 4.720225 25 C 10.198408 9.654519 7.327721 6.190906 5.948852 26 C 11.285725 10.871156 8.492765 7.334804 7.188439 27 C 12.577084 12.064230 9.701472 8.585640 8.356029 28 C 12.885314 12.174724 9.894715 8.853116 8.477995 29 C 11.953535 11.108879 8.921429 7.939133 7.463947 30 C 10.589497 9.805582 7.594237 6.569980 6.133662 31 C 14.281635 13.511540 11.255721 10.248155 9.833327 32 H 1.080193 3.135938 4.463112 4.874490 5.434505 33 H 3.149948 1.079563 2.877024 4.063614 4.431850 34 H 5.117954 5.456171 4.160520 2.759678 2.220106 35 H 7.433702 6.950201 6.347366 5.370230 3.804045 36 H 5.954840 4.895085 2.757274 2.179012 2.211791 37 H 9.280658 9.332873 7.031752 5.736357 5.864529 38 H 11.217908 10.982637 8.579402 7.389058 7.384382 39 H 13.429650 12.999791 10.607469 9.477843 9.305269 40 H 12.378388 11.390168 9.314927 8.419293 7.845089 41 H 9.912737 9.000474 6.897966 5.947643 5.404869 42 H 4.145199 2.666202 1.086450 2.176198 2.903668 43 H 3.903786 3.175371 1.093046 2.120814 3.559833 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770733 2.379687 1.349505 0.000000 20 C 2.440750 2.731049 2.351353 1.335195 0.000000 21 C 2.639734 3.731200 4.051668 3.634796 2.644963 22 C 3.101233 4.133156 4.636585 4.574338 3.861511 23 C 4.748673 5.587709 6.304090 6.610830 6.126779 24 C 4.820587 5.534762 5.942001 6.128594 5.730787 25 C 6.057924 6.586115 6.798569 7.010504 6.774626 26 C 7.172757 7.701324 8.023757 8.331768 8.101811 27 C 8.361916 8.778654 8.965349 9.276307 9.148135 28 C 8.594861 8.893657 8.852230 9.085027 9.063439 29 C 7.698745 7.957146 7.766815 7.897403 7.906104 30 C 6.390214 6.753495 6.663864 6.770598 6.674805 31 C 9.951835 10.174422 10.047326 10.284387 10.336597 32 H 5.584108 6.248994 6.956224 6.584572 5.737183 33 H 5.523329 6.140099 6.039545 4.948715 3.931243 34 H 1.082030 2.111659 3.398284 3.852577 3.429413 35 H 3.306665 2.186947 1.088400 2.159651 3.326931 36 H 3.479172 4.384175 4.366737 3.691849 2.712017 37 H 5.576872 6.360713 7.164722 7.577301 7.136769 38 H 7.271059 7.890275 8.394289 8.754670 8.444481 39 H 9.246301 9.672959 9.930923 10.292216 10.156010 40 H 8.159509 8.315140 7.938117 7.993689 8.096894 41 H 5.799112 6.123677 5.879469 5.861371 5.785015 42 H 4.303931 5.246188 5.267674 4.263358 2.959863 43 H 4.681606 5.881411 6.294675 5.548313 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367337 0.000000 25 C 4.863530 3.588525 2.540011 1.475884 0.000000 26 C 6.093394 4.721547 3.030112 2.508630 1.400381 27 C 7.278537 5.973939 4.411368 3.779825 2.421906 28 C 7.449889 6.309356 5.210814 4.270903 2.795154 29 C 6.489524 5.520479 4.950538 3.764978 2.421746 30 C 5.130022 4.135595 3.768222 2.485830 1.399849 31 C 8.828074 7.727499 6.622264 5.706385 4.230650 32 H 6.306810 7.326955 9.050528 9.462738 10.891042 33 H 5.012052 6.463513 8.798357 8.610846 9.787085 34 H 2.964112 3.082727 4.318833 4.694224 6.024090 35 H 4.879179 5.269224 6.686429 6.235533 6.900040 36 H 1.085153 2.128073 4.478495 3.909082 4.945381 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288632 4.841093 2.739097 2.738034 2.162194 39 H 8.220131 6.866029 5.073354 4.653928 3.404737 40 H 6.950222 6.156216 5.889920 4.632596 3.404626 41 H 4.479544 3.740986 4.033405 2.677373 2.146821 42 H 2.758501 4.154253 6.488574 6.216935 7.366937 43 H 3.075839 4.110071 6.089246 6.142229 7.427014 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399594 0.000000 29 C 2.787388 2.424784 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920410 13.238160 13.615098 12.733365 11.359470 33 H 11.057729 12.182146 12.177355 11.042195 9.794326 34 H 6.994750 8.256931 8.663542 7.911252 6.584004 35 H 8.078736 8.898753 8.693030 7.617415 6.647299 36 H 6.249347 7.317701 7.317631 6.245736 4.958575 37 H 2.924279 4.254501 5.284136 5.303609 4.303884 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406544 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871012 3.393065 2.145382 1.083350 42 H 8.609844 9.729651 9.773468 8.703656 7.437267 43 H 8.496286 9.720384 9.999845 9.115136 7.800445 31 32 33 34 35 31 C 0.000000 32 H 15.024433 0.000000 33 H 13.466160 4.165298 0.000000 34 H 10.051896 5.513900 6.078141 0.000000 35 H 9.798323 7.985911 7.036721 4.190486 0.000000 36 H 8.635311 6.878217 4.878359 3.973542 5.126614 37 H 6.624221 9.745080 9.776384 5.020597 7.487359 38 H 4.583604 11.783130 11.263361 6.933088 8.520455 39 H 2.674758 14.053472 13.154427 9.060921 9.851817 40 H 2.675944 13.200029 11.229112 8.494895 7.711895 41 H 4.597454 10.727473 8.922338 6.146737 5.894322 42 H 11.080984 5.194395 2.573179 4.780662 6.249039 43 H 11.362382 4.810592 3.530648 4.759376 7.313349 36 37 38 39 40 36 H 0.000000 37 H 5.551041 0.000000 38 H 6.588342 2.281597 0.000000 39 H 8.308007 4.708999 2.455022 0.000000 40 H 6.575965 6.321250 4.955650 4.301348 0.000000 41 H 4.178290 4.774431 4.294951 4.954973 2.477011 42 H 2.494203 7.495648 8.824409 10.685731 8.980952 43 H 3.216645 6.968733 8.502608 10.572991 9.570460 41 42 43 41 H 0.000000 42 H 6.641662 0.000000 43 H 7.199701 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248757 0.0642521 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8923440739 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8582269653 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000031 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2300. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 994 509. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2300. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2825 1261. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001466 -0.000000424 0.000000075 2 9 -0.000000223 -0.000002286 -0.000000100 3 9 -0.000001196 0.000001062 -0.000000104 4 8 0.000001514 0.000000665 0.000000064 5 1 0.000001520 0.000000656 0.000000157 6 7 0.000000479 0.000001979 0.000000026 7 7 0.000000840 0.000001209 0.000000262 8 7 0.000000580 0.000001562 -0.000000131 9 7 0.000000009 -0.000000007 -0.000000002 10 7 -0.000001451 -0.000001368 -0.000000117 11 6 0.000001164 0.000001558 0.000000461 12 6 -0.000000060 0.000001812 -0.000000180 13 6 0.000000234 0.000001836 0.000000108 14 6 0.000000210 0.000000417 0.000000254 15 6 -0.000000052 0.000000350 -0.000000014 16 6 -0.000000010 -0.000000802 -0.000000032 17 6 -0.000000326 -0.000001661 -0.000000093 18 6 -0.000001367 -0.000001104 -0.000000219 19 6 -0.000001777 -0.000000400 -0.000000094 20 6 -0.000001293 0.000000037 0.000000074 21 6 0.000000142 0.000000728 -0.000000061 22 6 0.000000311 0.000000113 0.000000145 23 6 0.000001426 -0.000000639 -0.000000029 24 6 0.000000509 -0.000000402 0.000000004 25 6 0.000000063 -0.000000598 -0.000000053 26 6 0.000000580 -0.000000950 -0.000000028 27 6 0.000000168 -0.000001026 0.000000026 28 6 -0.000000705 -0.000001034 -0.000000104 29 6 -0.000001267 -0.000000752 0.000000016 30 6 -0.000000823 -0.000000610 -0.000000081 31 6 -0.000001139 -0.000001330 -0.000000250 32 1 0.000001461 0.000001110 0.000000173 33 1 -0.000000630 0.000002240 0.000000051 34 1 0.000000807 -0.000000929 -0.000000030 35 1 -0.000001854 -0.000001858 -0.000000248 36 1 -0.000000503 0.000001018 0.000000071 37 1 0.000001864 -0.000001005 0.000000061 38 1 0.000001278 -0.000001037 0.000000030 39 1 0.000000577 -0.000001371 -0.000000043 40 1 -0.000001918 -0.000000669 -0.000000140 41 1 -0.000001189 -0.000000296 -0.000000115 42 1 -0.000000269 0.000002052 0.000000066 43 1 0.000000848 0.000002157 0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002286 RMS 0.000000920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000083 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 33 44 108 DE= 6.41D-11 DEPred=-3.19D-11 R=-2.01D+00 Trust test=-2.01D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00136 0.00198 0.00296 0.00388 0.00807 Eigenvalues --- 0.01061 0.01279 0.01488 0.01589 0.01726 Eigenvalues --- 0.01841 0.01877 0.01953 0.02011 0.02044 Eigenvalues --- 0.02099 0.02142 0.02152 0.02155 0.02171 Eigenvalues --- 0.02199 0.02212 0.02222 0.02266 0.02429 Eigenvalues --- 0.02439 0.02526 0.02562 0.02573 0.02618 Eigenvalues --- 0.02868 0.03553 0.04272 0.05060 0.05426 Eigenvalues --- 0.05732 0.05884 0.06499 0.06882 0.07118 Eigenvalues --- 0.07424 0.08154 0.09215 0.09923 0.12043 Eigenvalues --- 0.12663 0.13902 0.15486 0.15779 0.15852 Eigenvalues --- 0.15924 0.15973 0.16002 0.16008 0.16129 Eigenvalues --- 0.16467 0.17364 0.18266 0.19282 0.20389 Eigenvalues --- 0.21898 0.22300 0.22826 0.23091 0.23672 Eigenvalues --- 0.23872 0.24174 0.24491 0.24792 0.24929 Eigenvalues --- 0.25074 0.25176 0.25926 0.26563 0.27679 Eigenvalues --- 0.29552 0.30182 0.30628 0.31353 0.32070 Eigenvalues --- 0.33165 0.34197 0.34407 0.34852 0.34965 Eigenvalues --- 0.35031 0.35282 0.35308 0.35395 0.35436 Eigenvalues --- 0.35443 0.35456 0.35573 0.35703 0.35826 Eigenvalues --- 0.36144 0.36313 0.36676 0.40333 0.42197 Eigenvalues --- 0.42498 0.43532 0.44282 0.45831 0.46553 Eigenvalues --- 0.46618 0.47913 0.48043 0.49074 0.49588 Eigenvalues --- 0.50540 0.50878 0.51647 0.52320 0.53712 Eigenvalues --- 0.54191 0.56288 0.56662 0.57941 0.60083 Eigenvalues --- 0.64041 0.68307 1.28417 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.00315727D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43068 0.56932 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001945 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24035 -0.00000 -0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 0.00000 -0.00000 0.00000 -0.00000 2.55232 R5 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 -0.00000 -0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 0.00000 0.00000 0.00000 0.00000 2.55982 R8 2.49879 -0.00000 -0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 -0.00000 -0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 -0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 0.00000 -0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 -0.00000 -0.00000 0.00000 -0.00000 2.45932 R14 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 0.00000 0.00000 -0.00000 0.00000 2.19162 R16 2.04127 -0.00000 -0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 0.00000 -0.00000 0.00000 0.00000 2.86814 R19 2.05309 0.00000 0.00000 -0.00000 0.00000 2.05309 R20 2.06556 0.00000 0.00000 -0.00000 0.00000 2.06556 R21 2.96607 0.00000 -0.00000 0.00000 0.00000 2.96607 R22 2.77781 0.00000 0.00000 -0.00000 0.00000 2.77781 R23 2.79750 0.00000 0.00000 -0.00000 0.00000 2.79750 R24 2.77886 -0.00000 0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 -0.00000 -0.00000 0.00000 -0.00000 2.99257 R26 2.54414 -0.00000 -0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 -0.00000 -0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 0.00000 0.00000 -0.00000 0.00000 2.73954 R29 2.55019 -0.00000 -0.00000 0.00000 -0.00000 2.55019 R30 2.05678 -0.00000 -0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 0.02199 D91 0.00888 0.00000 -0.00000 -0.00000 -0.00000 0.00888 D92 -3.12012 -0.00000 -0.00000 -0.00000 -0.00000 -3.12012 D93 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D94 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D95 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D96 3.13567 -0.00000 0.00000 0.00000 0.00000 3.13567 D97 -0.00478 -0.00000 0.00000 -0.00000 0.00000 -0.00478 D98 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D99 3.12443 -0.00000 0.00000 0.00000 0.00000 3.12443 D100 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13395 -0.00000 0.00000 0.00000 0.00000 3.13395 D104 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D105 0.00330 0.00000 -0.00000 -0.00000 -0.00000 0.00330 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14146 0.00000 -0.00000 0.00000 -0.00000 3.14146 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00092 -0.00000 -0.00000 -0.00000 -0.00000 0.00091 D110 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 -0.00000 -0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 -0.00000 -0.00000 -0.00000 0.00163 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=-2.751537D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695287 5.257323 7.294686 2 9 0 -1.100816 8.022677 3.891018 3 9 0 3.912788 9.708389 3.997483 4 8 0 3.114901 5.640136 4.848028 5 1 0 3.295276 5.419604 3.912551 6 7 0 5.250479 7.453930 0.932546 7 7 0 4.383859 6.031043 2.448328 8 7 0 4.972032 7.081499 3.069416 9 7 0 2.056590 7.510313 8.469262 10 7 0 -0.504598 9.396267 15.391888 11 6 0 4.574708 6.304184 1.169924 12 6 0 5.477643 7.916554 2.150271 13 6 0 4.954539 7.172635 4.519306 14 6 0 3.552132 6.930098 5.046566 15 6 0 2.440554 8.033173 4.940786 16 6 0 1.079873 7.561381 4.598053 17 6 0 0.133640 8.438825 4.214299 18 6 0 0.374071 9.858623 4.381653 19 6 0 1.662503 10.257980 4.341424 20 6 0 2.679077 9.399454 4.452141 21 6 0 3.098852 7.552776 6.298597 22 6 0 2.318450 6.883480 7.359219 23 6 0 1.041576 5.476945 8.864617 24 6 0 1.332570 6.725915 9.338968 25 6 0 0.939175 7.282748 10.647942 26 6 0 0.403064 6.470686 11.655021 27 6 0 0.027905 7.009342 12.875153 28 6 0 0.191221 8.379801 13.107601 29 6 0 0.732433 9.200515 12.112279 30 6 0 1.102080 8.651019 10.894666 31 6 0 -0.193602 8.942240 14.371019 32 1 0 4.213588 5.649963 0.389921 33 1 0 5.989091 8.831510 2.408596 34 1 0 0.850602 6.506701 4.674694 35 1 0 -0.454823 10.488592 4.698968 36 1 0 3.738295 8.328401 6.707345 37 1 0 0.478287 4.686888 9.339033 38 1 0 0.285195 5.404495 11.496209 39 1 0 -0.385006 6.373621 13.649985 40 1 0 0.859521 10.261551 12.294717 41 1 0 1.521790 9.280147 10.118980 42 1 0 5.338640 8.148607 4.802715 43 1 0 5.601555 6.395965 4.935124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200993 0.000000 3 F 5.966646 5.290481 0.000000 4 O 2.854468 4.936055 4.232108 0.000000 5 H 3.745015 5.109019 4.333846 0.977900 0.000000 6 N 7.611918 7.029578 4.033093 4.814721 4.103868 7 N 5.595913 6.010792 4.018042 2.742557 1.924271 8 N 5.649565 6.200026 2.980580 2.947867 2.506847 9 N 2.566346 5.584984 5.317314 4.210810 5.164206 10 N 9.356016 11.597942 12.224697 11.763600 12.729025 11 C 6.848336 6.524503 4.474577 4.012536 3.153004 12 C 6.916845 6.805702 3.011915 4.247649 3.755412 13 C 4.689764 6.146921 2.790626 2.416791 2.488861 14 C 3.361562 4.917209 2.991580 1.376442 1.906190 15 C 3.715053 3.693701 2.421496 2.487966 2.935739 16 C 3.599896 2.338396 3.604960 2.809807 3.156760 17 C 4.695688 1.342226 3.992589 4.137897 4.382088 18 C 5.603868 2.405558 3.562679 5.052256 5.334640 19 C 5.807703 3.582650 2.341822 4.867298 5.124428 20 C 5.119098 4.061769 1.350629 3.805147 4.063259 21 C 2.869024 4.863584 3.256423 2.400541 3.206590 22 C 1.742666 5.001756 4.671541 2.913129 3.869967 23 C 1.714717 5.983918 7.059602 4.523084 5.441085 24 C 2.543111 6.105990 6.639589 4.952187 5.916474 25 C 3.989784 7.096836 7.678198 6.408663 7.374823 26 C 4.706869 8.059161 9.024344 7.374214 8.331597 27 C 6.082051 9.111286 10.059334 8.708559 9.671154 28 C 6.767723 9.313555 9.930231 9.180099 10.146274 29 C 6.299607 8.505130 8.730551 8.433374 9.386106 30 C 4.982863 7.368762 7.522583 7.048312 8.000131 31 C 8.198842 10.559312 11.183009 10.608367 11.574144 32 H 7.360149 6.791932 5.438365 4.591507 3.647641 33 H 7.421957 7.288248 2.757628 4.939298 4.599960 34 H 3.023045 2.592366 4.481786 2.430644 2.781919 35 H 6.223094 2.674103 4.491862 6.022680 6.354237 36 H 3.735020 5.607331 3.046009 3.327529 4.058109 37 H 2.446597 6.580419 8.095890 5.294293 6.157841 38 H 4.434277 8.161791 9.376238 7.229182 8.159209 39 H 6.779644 9.923165 11.079825 9.500621 10.453337 40 H 7.123280 8.915023 8.858472 9.049718 9.981887 41 H 4.918318 6.873631 6.585818 6.600804 7.521224 42 H 5.276691 6.504894 2.261498 3.352536 3.523520 43 H 4.703506 6.975537 3.834483 2.600444 2.705155 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354679 0.000000 9 N 8.185731 6.622391 6.151587 0.000000 10 N 15.683309 14.239294 13.681921 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815114 15.415077 12 C 1.322300 2.200081 1.340816 7.197103 14.605382 13 C 3.609925 2.432665 1.452857 4.910630 12.367690 14 C 4.481511 2.872440 2.438885 3.779966 11.382651 15 C 4.929218 3.741298 3.288782 3.587611 10.943376 16 C 5.553508 4.228425 4.209028 3.992849 11.062741 17 C 6.158081 5.194269 5.153943 4.760733 11.236661 18 C 6.438808 5.870819 5.529524 5.005395 11.054913 19 C 5.688296 5.371833 4.760359 4.974337 11.293876 20 C 4.773334 4.274078 3.541537 4.482590 11.393589 21 C 5.782194 4.334914 3.762780 2.408299 9.953455 22 C 7.086913 5.395314 5.048080 1.301417 8.877358 23 C 9.194622 7.255800 7.183831 2.306760 7.768978 24 C 9.303115 7.567967 7.258058 1.376907 6.866135 25 C 10.630407 8.981440 8.587112 2.459074 5.390406 26 C 11.808288 10.040080 9.744802 3.736848 4.831879 27 C 13.042193 11.342401 10.981897 4.876311 3.509264 28 C 13.216857 11.692518 11.194057 5.074426 2.595252 29 C 12.183995 10.806035 10.209691 4.228681 3.510613 30 C 10.857536 9.432655 8.869863 2.845151 4.833406 31 C 14.575515 13.098808 12.564727 6.476459 1.159755 32 H 2.150321 2.100299 3.131170 8.566756 16.166481 33 H 2.149884 3.228152 2.129233 7.344508 14.527657 34 H 5.853190 4.203197 4.460212 4.106140 11.182326 35 H 7.479678 6.953270 6.611692 5.421481 10.748683 36 H 6.033217 4.881991 4.038738 2.569387 9.724390 37 H 10.054818 8.033807 8.076881 3.349518 7.731841 38 H 11.850958 9.952676 9.787217 4.090809 5.633324 39 H 13.952026 12.179349 11.880547 5.838951 3.490690 40 H 12.500487 11.281380 10.589224 4.861727 3.493137 41 H 10.081109 8.808349 8.150741 2.477881 5.650070 42 H 3.933009 3.307389 2.068199 4.962141 12.158564 43 H 4.154897 2.792866 2.084975 5.128224 12.475209 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537594 0.000000 14 C 4.057805 3.615136 1.517752 0.000000 15 C 4.665128 4.126074 2.690407 1.569576 0.000000 16 C 5.054354 5.045609 3.894915 2.590704 1.480374 17 C 5.792064 5.752508 4.993730 3.828187 2.452385 18 C 6.371389 5.898911 5.311701 4.372464 2.813406 19 C 5.845670 4.983845 4.515362 3.891365 2.431947 20 C 4.893574 3.915299 3.184488 2.685756 1.470507 21 C 5.480914 4.795788 2.598837 1.469956 1.583599 22 C 6.613143 6.179068 3.885573 2.621547 2.680582 23 C 8.507388 8.409092 6.088380 4.795003 4.887524 24 C 8.799011 8.383115 6.045441 4.836617 4.720228 25 C 10.198407 9.654523 7.327718 6.190906 5.948857 26 C 11.285726 10.871162 8.492767 7.334805 7.188441 27 C 12.577084 12.064235 9.701472 8.585641 8.356032 28 C 12.885313 12.174726 9.894709 8.853116 8.478002 29 C 11.953533 11.108878 8.921418 7.939130 7.463958 30 C 10.589495 9.805582 7.594227 6.569977 6.133672 31 C 14.281633 13.511541 11.255714 10.248154 9.833335 32 H 1.080193 3.135937 4.463112 4.874486 5.434494 33 H 3.149947 1.079563 2.877023 4.063622 4.431867 34 H 5.117948 5.456180 4.160519 2.759677 2.220106 35 H 7.433681 6.950208 6.347365 5.370232 3.804046 36 H 5.954837 4.895087 2.757274 2.179012 2.211791 37 H 9.280660 9.332878 7.031752 5.736357 5.864528 38 H 11.217911 10.982646 8.579409 7.389062 7.384381 39 H 13.429651 12.999797 10.607472 9.477845 9.305270 40 H 12.378384 11.390165 9.314912 8.419289 7.845102 41 H 9.912733 9.000472 6.897950 5.947639 5.404883 42 H 4.145198 2.666202 1.086450 2.176198 2.903669 43 H 3.903789 3.175367 1.093047 2.120814 3.559833 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770733 2.379687 1.349505 0.000000 20 C 2.440749 2.731049 2.351353 1.335196 0.000000 21 C 2.639735 3.731202 4.051671 3.634798 2.644963 22 C 3.101235 4.133161 4.636592 4.574342 3.861513 23 C 4.748674 5.587713 6.304096 6.610834 6.126780 24 C 4.820594 5.534774 5.942016 6.128604 5.730792 25 C 6.057935 6.586134 6.798592 7.010519 6.774633 26 C 7.172760 7.701332 8.023767 8.331776 8.101815 27 C 8.361923 8.778667 8.965365 9.276319 9.148141 28 C 8.594878 8.893685 8.852261 9.085048 9.063450 29 C 7.698770 7.957186 7.766859 7.897433 7.906119 30 C 6.390238 6.753533 6.663906 6.770627 6.674819 31 C 9.951853 10.174453 10.047360 10.284410 10.336609 32 H 5.584091 6.248968 6.956195 6.584545 5.737163 33 H 5.523348 6.140120 6.039567 4.948738 3.931263 34 H 1.082030 2.111659 3.398284 3.852577 3.429413 35 H 3.306665 2.186947 1.088400 2.159651 3.326932 36 H 3.479172 4.384178 4.366741 3.691852 2.712019 37 H 5.576872 6.360716 7.164727 7.577304 7.136769 38 H 7.271054 7.890269 8.394287 8.754670 8.444482 39 H 9.246303 9.672964 9.930932 10.292223 10.156014 40 H 8.159540 8.315190 7.938173 7.993727 8.096913 41 H 5.799145 6.123728 5.879525 5.861409 5.785034 42 H 4.303931 5.246188 5.267675 4.263359 2.959865 43 H 4.681605 5.881409 6.294675 5.548313 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540012 1.475885 0.000000 26 C 6.093396 4.721548 3.030112 2.508630 1.400381 27 C 7.278539 5.973940 4.411368 3.779826 2.421907 28 C 7.449888 6.309357 5.210815 4.270903 2.795154 29 C 6.489521 5.520478 4.950540 3.764978 2.421746 30 C 5.130019 4.135594 3.768223 2.485830 1.399849 31 C 8.828073 7.727499 6.622266 5.706386 4.230651 32 H 6.306805 7.326953 9.050529 9.462737 10.891041 33 H 5.012060 6.463520 8.798364 8.610852 9.787090 34 H 2.964112 3.082728 4.318833 4.694230 6.024100 35 H 4.879184 5.269232 6.686437 6.235552 6.900069 36 H 1.085153 2.128073 4.478494 3.909081 4.945378 37 H 4.932031 3.482942 1.080072 2.210753 2.943493 38 H 6.288637 4.841096 2.739095 2.738035 2.162194 39 H 8.220133 6.866030 5.073354 4.653928 3.404737 40 H 6.950218 6.156214 5.889922 4.632596 3.404626 41 H 4.479539 3.740984 4.033407 2.677372 2.146821 42 H 2.758501 4.154252 6.488573 6.216932 7.366931 43 H 3.075840 4.110072 6.089246 6.142227 7.427009 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920410 13.238160 13.615097 12.733363 11.359468 33 H 11.057738 12.182153 12.177358 11.042195 9.794327 34 H 6.994752 8.256936 8.663556 7.911274 6.584026 35 H 8.078750 8.898775 8.693071 7.617473 6.647352 36 H 6.249349 7.317701 7.317626 6.245726 4.958565 37 H 2.924277 4.254501 5.284138 5.303613 4.303887 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406543 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609845 9.729649 9.773460 8.703642 7.437253 43 H 8.496288 9.720384 9.999836 9.115120 7.800429 31 32 33 34 35 31 C 0.000000 32 H 15.024431 0.000000 33 H 13.466162 4.165298 0.000000 34 H 10.051912 5.513888 6.078158 0.000000 35 H 9.798368 7.985880 7.036743 4.190486 0.000000 36 H 8.635306 6.878211 4.878365 3.973542 5.126621 37 H 6.624224 9.745081 9.776391 5.020597 7.487367 38 H 4.583604 11.783131 11.263373 6.933081 8.520455 39 H 2.674758 14.053472 13.154435 9.060921 9.851830 40 H 2.675944 13.200026 11.229109 8.494923 7.711968 41 H 4.597454 10.727470 8.922336 6.146767 5.894393 42 H 11.080975 5.194393 2.573179 4.780662 6.249041 43 H 11.362372 4.810597 3.530638 4.759374 7.313350 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588349 2.281590 0.000000 39 H 8.308010 4.708997 2.455021 0.000000 40 H 6.575951 6.321255 4.955649 4.301348 0.000000 41 H 4.178273 4.774436 4.294951 4.954973 2.477011 42 H 2.494203 7.495646 8.824416 10.685733 8.980932 43 H 3.216647 6.968733 8.502620 10.572995 9.570437 41 42 43 41 H 0.000000 42 H 6.641642 0.000000 43 H 7.199678 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248753 0.0642520 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8920491299 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8579320281 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000015 -0.000014 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1312. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1224 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1447. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2498 1751. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001513 -0.000000305 0.000000103 2 9 -0.000000103 -0.000002251 -0.000000101 3 9 -0.000001410 0.000001012 0.000000013 4 8 0.000001362 0.000000568 0.000000090 5 1 0.000001529 0.000000578 0.000000118 6 7 0.000000271 0.000001740 -0.000000031 7 7 0.000001267 0.000001447 0.000000173 8 7 0.000000404 0.000001575 0.000000212 9 7 -0.000000041 0.000000042 0.000000024 10 7 -0.000001503 -0.000001338 -0.000000070 11 6 0.000000968 0.000001309 0.000000108 12 6 -0.000000089 0.000001969 0.000000239 13 6 0.000000414 0.000001764 0.000000018 14 6 0.000000479 0.000000885 0.000000108 15 6 -0.000000140 0.000000138 -0.000000105 16 6 0.000000128 -0.000000806 -0.000000033 17 6 -0.000000666 -0.000001466 -0.000000146 18 6 -0.000001429 -0.000001309 -0.000000134 19 6 -0.000001565 -0.000000464 -0.000000076 20 6 -0.000001071 0.000000269 -0.000000135 21 6 0.000000087 0.000000609 0.000000027 22 6 0.000000454 0.000000080 0.000000001 23 6 0.000001363 -0.000000640 0.000000054 24 6 0.000000459 -0.000000500 0.000000047 25 6 0.000000101 -0.000000660 -0.000000040 26 6 0.000000616 -0.000000960 0.000000028 27 6 0.000000242 -0.000001048 0.000000003 28 6 -0.000000761 -0.000000952 0.000000030 29 6 -0.000001331 -0.000000793 -0.000000057 30 6 -0.000000870 -0.000000487 -0.000000042 31 6 -0.000001031 -0.000001429 -0.000000484 32 1 0.000001488 0.000001076 0.000000136 33 1 -0.000000653 0.000002377 0.000000067 34 1 0.000000771 -0.000001002 0.000000009 35 1 -0.000001864 -0.000001825 -0.000000193 36 1 -0.000000477 0.000001012 0.000000046 37 1 0.000001845 -0.000001003 0.000000069 38 1 0.000001345 -0.000001056 0.000000052 39 1 0.000000646 -0.000001400 -0.000000039 40 1 -0.000001991 -0.000000646 -0.000000195 41 1 -0.000001264 -0.000000277 -0.000000116 42 1 -0.000000304 0.000001965 0.000000077 43 1 0.000000813 0.000002205 0.000000146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002377 RMS 0.000000923 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 0.000000072 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 32 33 44 109 DE= -2.86D-11 DEPred=-2.75D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 6.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00135 0.00200 0.00311 0.00414 0.00837 Eigenvalues --- 0.01038 0.01277 0.01489 0.01579 0.01667 Eigenvalues --- 0.01837 0.01877 0.01936 0.01991 0.02046 Eigenvalues --- 0.02098 0.02126 0.02147 0.02155 0.02168 Eigenvalues --- 0.02199 0.02212 0.02221 0.02261 0.02426 Eigenvalues --- 0.02436 0.02523 0.02545 0.02576 0.02617 Eigenvalues --- 0.02745 0.03453 0.04035 0.05094 0.05416 Eigenvalues --- 0.05704 0.05846 0.06492 0.06855 0.07075 Eigenvalues --- 0.07391 0.08169 0.09196 0.09876 0.12018 Eigenvalues --- 0.12667 0.13846 0.15505 0.15786 0.15858 Eigenvalues --- 0.15917 0.15972 0.16002 0.16008 0.16126 Eigenvalues --- 0.16446 0.17382 0.18369 0.19294 0.20399 Eigenvalues --- 0.21960 0.22313 0.22874 0.23153 0.23730 Eigenvalues --- 0.23880 0.24172 0.24383 0.24770 0.24910 Eigenvalues --- 0.25080 0.25171 0.25925 0.26638 0.27794 Eigenvalues --- 0.29551 0.29798 0.30658 0.30802 0.32041 Eigenvalues --- 0.33202 0.33967 0.34346 0.34846 0.34959 Eigenvalues --- 0.35001 0.35260 0.35306 0.35395 0.35432 Eigenvalues --- 0.35439 0.35497 0.35584 0.35683 0.35785 Eigenvalues --- 0.36145 0.36237 0.36746 0.40207 0.42226 Eigenvalues --- 0.42528 0.43770 0.44251 0.45828 0.46271 Eigenvalues --- 0.46602 0.47670 0.48046 0.48980 0.49376 Eigenvalues --- 0.50489 0.50642 0.51581 0.52310 0.53942 Eigenvalues --- 0.54114 0.56226 0.56879 0.57962 0.60003 Eigenvalues --- 0.64074 0.68294 1.28570 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-1.45130665D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36533 0.63467 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002626 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 -0.00000 0.00000 0.00000 3.29316 R2 3.24034 -0.00000 0.00000 -0.00000 0.00000 3.24035 R3 2.53644 -0.00000 -0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 -0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 0.00000 0.00000 -0.00000 0.00000 2.60110 R7 2.55982 -0.00000 -0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 0.00000 0.00000 -0.00000 0.00000 2.49879 R9 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 -0.00000 -0.00000 0.00000 0.00000 2.74550 R13 2.45932 0.00000 0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 0.00000 0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 0.00000 -0.00000 0.00000 0.00000 2.19162 R16 2.04127 0.00000 0.00000 -0.00000 0.00000 2.04127 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 -0.00000 -0.00000 0.00000 0.00000 2.86814 R19 2.05309 -0.00000 -0.00000 0.00000 0.00000 2.05309 R20 2.06556 -0.00000 -0.00000 0.00000 0.00000 2.06556 R21 2.96607 0.00000 -0.00000 -0.00000 -0.00000 2.96607 R22 2.77781 0.00000 -0.00000 0.00000 0.00000 2.77781 R23 2.79750 0.00000 -0.00000 0.00000 0.00000 2.79750 R24 2.77886 -0.00000 0.00000 0.00000 0.00000 2.77886 R25 2.99257 -0.00000 0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 0.00000 0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R28 2.73954 0.00000 -0.00000 0.00000 0.00000 2.73954 R29 2.55019 0.00000 0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 0.00000 0.00000 -0.00000 0.00000 2.05678 R31 2.52315 -0.00000 -0.00000 -0.00000 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2.11891 A59 2.08757 0.00000 0.00000 -0.00000 0.00000 2.08757 A60 2.07671 -0.00000 0.00000 -0.00000 0.00000 2.07671 A61 2.10775 -0.00000 -0.00000 0.00000 -0.00000 2.10775 A62 2.10186 0.00000 -0.00000 -0.00000 -0.00000 2.10186 A63 2.07350 0.00000 0.00000 0.00000 0.00000 2.07351 A64 2.08904 0.00000 -0.00000 0.00000 0.00000 2.08904 A65 2.09974 -0.00000 0.00000 0.00000 0.00000 2.09974 A66 2.09439 0.00000 0.00000 -0.00000 -0.00000 2.09439 A67 2.09603 0.00000 0.00000 -0.00000 0.00000 2.09603 A68 2.09272 -0.00000 -0.00000 0.00000 0.00000 2.09272 A69 2.09443 -0.00000 -0.00000 0.00000 -0.00000 2.09443 A70 2.08932 0.00000 -0.00000 0.00000 0.00000 2.08932 A71 2.09417 0.00000 0.00000 -0.00000 -0.00000 2.09417 A72 2.09970 -0.00000 0.00000 -0.00000 0.00000 2.09970 A73 2.10749 -0.00000 -0.00000 0.00000 -0.00000 2.10749 A74 2.07889 0.00000 0.00000 -0.00000 -0.00000 2.07889 A75 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 A76 3.14124 0.00000 -0.00000 0.00000 0.00000 3.14124 A77 3.14162 -0.00000 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D110 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 -0.00000 0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.294494D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695312 5.257309 7.294696 2 9 0 -1.100815 8.022698 3.891050 3 9 0 3.912799 9.708381 3.997479 4 8 0 3.114897 5.640131 4.848024 5 1 0 3.295258 5.419605 3.912542 6 7 0 5.250479 7.453932 0.932539 7 7 0 4.383826 6.031058 2.448314 8 7 0 4.972025 7.081495 3.069407 9 7 0 2.056595 7.510309 8.469261 10 7 0 -0.504637 9.396281 15.391867 11 6 0 4.574680 6.304202 1.169911 12 6 0 5.477656 7.916543 2.150267 13 6 0 4.954541 7.172622 4.519299 14 6 0 3.552135 6.930091 5.046564 15 6 0 2.440563 8.033172 4.940793 16 6 0 1.079876 7.561388 4.598068 17 6 0 0.133645 8.438838 4.214323 18 6 0 0.374086 9.858635 4.381680 19 6 0 1.662520 10.257984 4.341442 20 6 0 2.679091 9.399452 4.452149 21 6 0 3.098865 7.552767 6.298599 22 6 0 2.318462 6.883472 7.359222 23 6 0 1.041598 5.476934 8.864625 24 6 0 1.332580 6.725909 9.338970 25 6 0 0.939177 7.282746 10.647940 26 6 0 0.403091 6.470681 11.655030 27 6 0 0.027922 7.009341 12.875157 28 6 0 0.191202 8.379807 13.107589 29 6 0 0.732389 9.200524 12.112256 30 6 0 1.102047 8.651024 10.894648 31 6 0 -0.193632 8.942250 14.371002 32 1 0 4.213542 5.649995 0.389904 33 1 0 5.989127 8.831485 2.408597 34 1 0 0.850600 6.506709 4.674708 35 1 0 -0.454802 10.488607 4.699004 36 1 0 3.738314 8.328387 6.707348 37 1 0 0.478314 4.686876 9.339045 38 1 0 0.285250 5.404485 11.496230 39 1 0 -0.384970 6.373618 13.649998 40 1 0 0.859449 10.261565 12.294682 41 1 0 1.521738 9.280154 10.118954 42 1 0 5.338650 8.148590 4.802711 43 1 0 5.601554 6.395944 4.935108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201010 0.000000 3 F 5.966651 5.290480 0.000000 4 O 2.854467 4.936056 4.232107 0.000000 5 H 3.745015 5.109013 4.333839 0.977900 0.000000 6 N 7.611926 7.029595 4.033085 4.814728 4.103875 7 N 5.595911 6.010774 4.018020 2.742556 1.924271 8 N 5.649564 6.200028 2.980571 2.947869 2.506851 9 N 2.566346 5.584962 5.317316 4.210811 5.164205 10 N 9.356016 11.597886 12.224697 11.763601 12.729024 11 C 6.848339 6.524497 4.474557 4.012539 3.153008 12 C 6.916850 6.805723 3.011918 4.247655 3.755419 13 C 4.689758 6.146923 2.790626 2.416791 2.488863 14 C 3.361561 4.917209 2.991580 1.376442 1.906189 15 C 3.715060 3.693701 2.421497 2.487966 2.935734 16 C 3.599909 2.338396 3.604960 2.809807 3.156754 17 C 4.695703 1.342226 3.992588 4.137898 4.382081 18 C 5.603882 2.405559 3.562679 5.052256 5.334634 19 C 5.807713 3.582649 2.341822 4.867297 5.124421 20 C 5.119106 4.061769 1.350629 3.805147 4.063252 21 C 2.869024 4.863582 3.256426 2.400542 3.206590 22 C 1.742666 5.001751 4.671545 2.913129 3.869966 23 C 1.714717 5.983920 7.059607 4.523084 5.441084 24 C 2.543111 6.105973 6.639593 4.952188 5.916473 25 C 3.989784 7.096806 7.678200 6.408663 7.374822 26 C 4.706869 8.059148 9.024347 7.374214 8.331597 27 C 6.082051 9.111263 10.059336 8.708560 9.671153 28 C 6.767722 9.313508 9.930232 9.180100 10.146273 29 C 6.299606 8.505065 8.730552 8.433375 9.386104 30 C 4.982863 7.368703 7.522585 7.048313 8.000128 31 C 8.198841 10.559259 11.183010 10.608368 11.574142 32 H 7.360153 6.791916 5.438340 4.591509 3.647644 33 H 7.421964 7.288284 2.757649 4.939306 4.599968 34 H 3.023058 2.592366 4.481786 2.430645 2.781914 35 H 6.223109 2.674104 4.491863 6.022680 6.354231 36 H 3.735017 5.607329 3.046016 3.327530 4.058109 37 H 2.446598 6.580426 8.095896 5.294293 6.157841 38 H 4.434278 8.161800 9.376241 7.229182 8.159210 39 H 6.779644 9.923153 11.079828 9.500622 10.453338 40 H 7.123279 8.914942 8.858473 9.049719 9.981884 41 H 4.918317 6.873556 6.585819 6.600805 7.521221 42 H 5.276685 6.504897 2.261504 3.352536 3.523522 43 H 4.703496 6.975538 3.834485 2.600442 2.705158 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185735 6.622386 6.151588 0.000000 10 N 15.683310 14.239289 13.681925 7.618350 0.000000 11 C 1.354596 1.321116 2.090492 7.815111 15.415072 12 C 1.322301 2.200080 1.340816 7.197109 14.605390 13 C 3.609925 2.432666 1.452858 4.910635 12.367701 14 C 4.481515 2.872433 2.438885 3.779967 11.382653 15 C 4.929224 3.741281 3.288780 3.587604 10.943363 16 C 5.553519 4.228408 4.209029 3.992834 11.062712 17 C 6.158095 5.194250 5.153943 4.760714 11.236618 18 C 6.438818 5.870798 5.529522 5.005376 11.054869 19 C 5.688301 5.371810 4.760355 4.974324 11.293847 20 C 4.773336 4.274057 3.541532 4.482584 11.393575 21 C 5.782198 4.334907 3.762779 2.408299 9.953456 22 C 7.086917 5.395309 5.048081 1.301417 8.877357 23 C 9.194628 7.255797 7.183831 2.306760 7.768977 24 C 9.303119 7.567963 7.258059 1.376907 6.866135 25 C 10.630411 8.981436 8.587114 2.459074 5.390405 26 C 11.808292 10.040077 9.744802 3.736846 4.831879 27 C 13.042196 11.342398 10.981898 4.876310 3.509264 28 C 13.216860 11.692514 11.194060 5.074427 2.595252 29 C 12.183997 10.806030 10.209697 4.228683 3.510613 30 C 10.857538 9.432649 8.869868 2.845153 4.833406 31 C 14.575518 13.098804 12.564731 6.476459 1.159755 32 H 2.150321 2.100299 3.131170 8.566750 16.166470 33 H 2.149884 3.228152 2.129233 7.344520 14.527672 34 H 5.853204 4.203184 4.460215 4.106126 11.182298 35 H 7.479688 6.953249 6.611690 5.421458 10.748626 36 H 6.033219 4.881985 4.038737 2.569391 9.724397 37 H 10.054825 8.033805 8.076881 3.349518 7.731840 38 H 11.850962 9.952673 9.787214 4.090806 5.633325 39 H 13.952029 12.179347 11.880547 5.838950 3.490690 40 H 12.500489 11.281373 10.589231 4.861729 3.493136 41 H 10.081112 8.808342 8.150748 2.477884 5.650070 42 H 3.933008 3.307388 2.068199 4.962145 12.158575 43 H 4.154894 2.792875 2.084976 5.128234 12.475231 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057804 3.615143 1.517752 0.000000 15 C 4.665120 4.126085 2.690407 1.569575 0.000000 16 C 5.054348 5.045625 3.894916 2.590704 1.480374 17 C 5.792055 5.752527 4.993731 3.828187 2.452385 18 C 6.371377 5.898928 5.311702 4.372463 2.813406 19 C 5.845654 4.983859 4.515361 3.891363 2.431946 20 C 4.893559 3.915310 3.184487 2.685755 1.470508 21 C 5.480911 4.795794 2.598837 1.469956 1.583599 22 C 6.613142 6.179074 3.885574 2.621547 2.680581 23 C 8.507389 8.409097 6.088378 4.795003 4.887526 24 C 8.799010 8.383121 6.045444 4.836617 4.720225 25 C 10.198405 9.654529 7.327723 6.190907 5.948850 26 C 11.285725 10.871166 8.492766 7.334805 7.188438 27 C 12.577083 12.064240 9.701474 8.585641 8.356027 28 C 12.885309 12.174733 9.894718 8.853117 8.477991 29 C 11.953527 11.108888 8.921432 7.939133 7.463943 30 C 10.589489 9.805592 7.594239 6.569980 6.133658 31 C 14.281628 13.511549 11.255724 10.248156 9.833323 32 H 1.080193 3.135937 4.463113 4.874483 5.434481 33 H 3.149947 1.079563 2.877022 4.063631 4.431888 34 H 5.117947 5.456197 4.160520 2.759678 2.220106 35 H 7.433669 6.950225 6.347365 5.370231 3.804046 36 H 5.954834 4.895091 2.757274 2.179013 2.211792 37 H 9.280663 9.332883 7.031750 5.736357 5.864532 38 H 11.217913 10.982648 8.579403 7.389060 7.384383 39 H 13.429651 12.999801 10.607472 9.477845 9.305267 40 H 12.378376 11.390176 9.314931 8.419293 7.845083 41 H 9.912725 9.000483 6.897969 5.947642 5.404864 42 H 4.145197 2.666201 1.086451 2.176198 2.903670 43 H 3.903793 3.175360 1.093047 2.120814 3.559832 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770732 2.379686 1.349505 0.000000 20 C 2.440750 2.731050 2.351353 1.335195 0.000000 21 C 2.639733 3.731200 4.051669 3.634796 2.644964 22 C 3.101231 4.133156 4.636588 4.574339 3.861513 23 C 4.748676 5.587716 6.304100 6.610837 6.126784 24 C 4.820585 5.534761 5.942003 6.128597 5.730790 25 C 6.057919 6.586110 6.798569 7.010504 6.774627 26 C 7.172753 7.701322 8.023757 8.331770 8.101813 27 C 8.361911 8.778649 8.965347 9.276307 9.148136 28 C 8.594853 8.893648 8.852224 9.085024 9.063439 29 C 7.698736 7.957135 7.766807 7.897399 7.906103 30 C 6.390205 6.753486 6.663858 6.770595 6.674805 31 C 9.951826 10.174412 10.047319 10.284383 10.336596 32 H 5.584078 6.248951 6.956174 6.584522 5.737143 33 H 5.523375 6.140154 6.039602 4.948769 3.931289 34 H 1.082030 2.111659 3.398284 3.852576 3.429413 35 H 3.306665 2.186947 1.088400 2.159651 3.326932 36 H 3.479172 4.384177 4.366740 3.691852 2.712021 37 H 5.576877 6.360723 7.164734 7.577310 7.136775 38 H 7.271059 7.890276 8.394293 8.754674 8.444485 39 H 9.246297 9.672955 9.930922 10.292217 10.156012 40 H 8.159498 8.315126 7.938106 7.993682 8.096892 41 H 5.799102 6.123665 5.879461 5.861366 5.785014 42 H 4.303933 5.246191 5.267677 4.263360 2.959866 43 H 4.681604 5.881409 6.294674 5.548312 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367337 0.000000 25 C 4.863530 3.588525 2.540011 1.475884 0.000000 26 C 6.093395 4.721547 3.030113 2.508630 1.400381 27 C 7.278538 5.973939 4.411368 3.779826 2.421907 28 C 7.449889 6.309357 5.210814 4.270903 2.795154 29 C 6.489523 5.520479 4.950539 3.764978 2.421746 30 C 5.130022 4.135595 3.768222 2.485830 1.399849 31 C 8.828074 7.727499 6.622265 5.706386 4.230650 32 H 6.306800 7.326950 9.050530 9.462733 10.891035 33 H 5.012071 6.463530 8.798372 8.610862 9.787101 34 H 2.964111 3.082724 4.318834 4.694219 6.024083 35 H 4.879181 5.269227 6.686440 6.235536 6.900040 36 H 1.085153 2.128073 4.478494 3.909083 4.945381 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288634 4.841094 2.739097 2.738034 2.162194 39 H 8.220132 6.866029 5.073355 4.653928 3.404737 40 H 6.950221 6.156216 5.889920 4.632596 3.404626 41 H 4.479543 3.740986 4.033405 2.677372 2.146821 42 H 2.758500 4.154251 6.488570 6.216933 7.366936 43 H 3.075841 4.110073 6.089243 6.142232 7.427020 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920408 13.238156 13.615088 12.733351 11.359456 33 H 11.057745 12.182161 12.177372 11.042213 9.794345 34 H 6.994745 8.256924 8.663532 7.911241 6.583994 35 H 8.078737 8.898752 8.693024 7.617406 6.647292 36 H 6.249347 7.317702 7.317632 6.245738 4.958577 37 H 2.924279 4.254502 5.284137 5.303609 4.303884 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156611 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609843 9.729650 9.773469 8.703657 7.437268 43 H 8.496291 9.720391 9.999854 9.115146 7.800453 31 32 33 34 35 31 C 0.000000 32 H 15.024421 0.000000 33 H 13.466176 4.165298 0.000000 34 H 10.051885 5.513881 6.078183 0.000000 35 H 9.798315 7.985859 7.036778 4.190486 0.000000 36 H 8.635312 6.878206 4.878373 3.973541 5.126618 37 H 6.624222 9.745084 9.776398 5.020600 7.487374 38 H 4.583604 11.783134 11.263375 6.933086 8.520461 39 H 2.674758 14.053471 13.154441 9.060915 9.851817 40 H 2.675944 13.200010 11.229132 8.494882 7.711882 41 H 4.597454 10.727455 8.922358 6.146726 5.894313 42 H 11.080985 5.194392 2.573179 4.780664 6.249042 43 H 11.362392 4.810603 3.530627 4.759374 7.313349 36 37 38 39 40 36 H 0.000000 37 H 5.551039 0.000000 38 H 6.588342 2.281597 0.000000 39 H 8.308007 4.709000 2.455022 0.000000 40 H 6.575967 6.321251 4.955649 4.301348 0.000000 41 H 4.178292 4.774432 4.294951 4.954973 2.477011 42 H 2.494202 7.495642 8.824407 10.685730 8.980954 43 H 3.216649 6.968728 8.502611 10.572997 9.570471 41 42 43 41 H 0.000000 42 H 6.641664 0.000000 43 H 7.199710 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248762 0.0642521 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8925918558 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8584747344 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000006 0.000001 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1265. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1805 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3012. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2781 1251. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001543 -0.000000275 0.000000086 2 9 -0.000000237 -0.000002294 -0.000000132 3 9 -0.000001161 0.000001038 -0.000000076 4 8 0.000001353 0.000000525 0.000000090 5 1 0.000001507 0.000000654 0.000000179 6 7 0.000000321 0.000001838 0.000000140 7 7 0.000001117 0.000001177 0.000000106 8 7 0.000000511 0.000001773 0.000000090 9 7 0.000000109 -0.000000016 -0.000000031 10 7 -0.000001471 -0.000001403 -0.000000119 11 6 0.000001024 0.000001346 0.000000185 12 6 -0.000000065 0.000002008 -0.000000005 13 6 0.000000339 0.000001748 0.000000140 14 6 0.000000457 0.000000792 0.000000118 15 6 -0.000000318 0.000000131 -0.000000076 16 6 0.000000126 -0.000000821 0.000000011 17 6 -0.000000378 -0.000001422 -0.000000092 18 6 -0.000001447 -0.000001329 -0.000000141 19 6 -0.000001736 -0.000000236 -0.000000177 20 6 -0.000001229 -0.000000001 0.000000048 21 6 0.000000112 0.000000553 0.000000018 22 6 0.000000438 0.000000185 0.000000031 23 6 0.000001266 -0.000000723 0.000000030 24 6 0.000000510 -0.000000422 -0.000000018 25 6 0.000000041 -0.000000671 -0.000000019 26 6 0.000000564 -0.000001024 0.000000014 27 6 0.000000156 -0.000001134 -0.000000014 28 6 -0.000000726 -0.000001037 -0.000000064 29 6 -0.000001204 -0.000000694 -0.000000073 30 6 -0.000000832 -0.000000467 -0.000000076 31 6 -0.000001090 -0.000001264 -0.000000256 32 1 0.000001498 0.000001085 0.000000179 33 1 -0.000000687 0.000002303 0.000000090 34 1 0.000000811 -0.000000925 0.000000004 35 1 -0.000001821 -0.000001844 -0.000000231 36 1 -0.000000511 0.000001026 -0.000000009 37 1 0.000001822 -0.000000999 0.000000080 38 1 0.000001277 -0.000001028 0.000000017 39 1 0.000000569 -0.000001393 -0.000000063 40 1 -0.000001903 -0.000000658 -0.000000160 41 1 -0.000001194 -0.000000294 -0.000000077 42 1 -0.000000310 0.000002006 0.000000073 43 1 0.000000845 0.000002183 0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002303 RMS 0.000000916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000044 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 33 44 110 DE= 1.86D-11 DEPred=-3.29D-11 R=-5.66D-01 Trust test=-5.66D-01 RLast= 7.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00143 0.00206 0.00288 0.00434 0.00823 Eigenvalues --- 0.01085 0.01274 0.01489 0.01580 0.01718 Eigenvalues --- 0.01843 0.01880 0.01958 0.01994 0.02042 Eigenvalues --- 0.02097 0.02131 0.02145 0.02155 0.02168 Eigenvalues --- 0.02198 0.02213 0.02221 0.02266 0.02426 Eigenvalues --- 0.02439 0.02522 0.02529 0.02578 0.02612 Eigenvalues --- 0.02891 0.03538 0.04240 0.05060 0.05346 Eigenvalues --- 0.05722 0.05873 0.06512 0.06936 0.07116 Eigenvalues --- 0.07427 0.08163 0.09208 0.09875 0.12012 Eigenvalues --- 0.12656 0.13825 0.15522 0.15768 0.15882 Eigenvalues --- 0.15935 0.15970 0.16002 0.16008 0.16131 Eigenvalues --- 0.16470 0.17378 0.18182 0.19340 0.20397 Eigenvalues --- 0.21939 0.22297 0.22841 0.23121 0.23713 Eigenvalues --- 0.23874 0.24172 0.24507 0.24770 0.24906 Eigenvalues --- 0.25071 0.25222 0.25908 0.26489 0.27619 Eigenvalues --- 0.29585 0.30287 0.30708 0.31312 0.32065 Eigenvalues --- 0.33150 0.34213 0.34453 0.34875 0.34968 Eigenvalues --- 0.35064 0.35295 0.35311 0.35395 0.35435 Eigenvalues --- 0.35448 0.35469 0.35563 0.35682 0.35833 Eigenvalues --- 0.36144 0.36347 0.36673 0.40355 0.42223 Eigenvalues --- 0.42519 0.43681 0.44381 0.45830 0.46591 Eigenvalues --- 0.46701 0.48037 0.48109 0.49147 0.49533 Eigenvalues --- 0.50562 0.50941 0.51618 0.52354 0.53855 Eigenvalues --- 0.54255 0.56382 0.56841 0.57962 0.60277 Eigenvalues --- 0.64043 0.68726 1.28463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-4.20295612D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67340 0.32660 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 3.29316 0.00000 -0.00000 0.00000 -0.00000 3.29316 R2 3.24035 -0.00000 -0.00000 0.00000 -0.00000 3.24035 R3 2.53644 0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 -0.00000 -0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 -0.00000 -0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 0.00000 0.00000 0.00000 0.00000 2.55982 R8 2.49879 -0.00000 -0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 -0.00000 -0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 0.00000 -0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 -0.00000 0.00000 -0.00000 0.00000 2.45932 R14 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R15 2.19162 0.00000 -0.00000 0.00000 0.00000 2.19162 R16 2.04127 -0.00000 -0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 0.00000 -0.00000 0.00000 0.00000 2.86814 R19 2.05309 0.00000 -0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 0.00000 -0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 -0.00000 0.00000 0.00000 0.00000 2.96607 R22 2.77781 -0.00000 -0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 -0.00000 -0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 -0.00000 -0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 0.00000 0.00000 0.00000 0.00000 2.99257 R26 2.54414 -0.00000 0.00000 0.00000 0.00000 2.54414 R27 2.04474 -0.00000 -0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 -0.00000 -0.00000 -0.00000 -0.00000 2.73954 R29 2.55019 0.00000 0.00000 0.00000 0.00000 2.55019 R30 2.05678 -0.00000 -0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 0.00000 0.00000 0.00000 0.00000 2.52315 R32 2.79137 -0.00000 -0.00000 -0.00000 -0.00000 2.79137 R33 2.05064 -0.00000 -0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04104 0.00000 -0.00000 0.00000 -0.00000 2.04104 R36 2.78902 0.00000 0.00000 0.00000 0.00000 2.78902 R37 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R38 2.64533 0.00000 0.00000 0.00000 0.00000 2.64533 R39 2.61822 -0.00000 -0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 -0.00000 -0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 -0.00000 0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 -0.00000 -0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R44 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 -0.00000 -0.00000 0.00000 -0.00000 2.04723 A1 1.55370 0.00000 0.00000 0.00000 0.00000 1.55370 A2 1.86579 -0.00000 0.00000 0.00000 0.00000 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-0.00000 -3.13219 D90 0.02199 -0.00000 -0.00000 -0.00000 -0.00000 0.02199 D91 0.00888 0.00000 -0.00000 0.00000 -0.00000 0.00888 D92 -3.12012 -0.00000 -0.00000 0.00000 -0.00000 -3.12012 D93 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D94 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D95 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D96 3.13567 -0.00000 0.00000 -0.00000 -0.00000 3.13567 D97 -0.00477 -0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14008 -0.00000 -0.00000 0.00000 -0.00000 -3.14008 D99 3.12443 -0.00000 0.00000 -0.00000 -0.00000 3.12443 D100 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13395 0.00000 0.00000 -0.00000 0.00000 3.13395 D104 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D105 0.00330 0.00000 -0.00000 -0.00000 -0.00000 0.00330 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14146 0.00000 -0.00000 -0.00000 -0.00000 3.14146 D108 -0.00186 0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00092 -0.00000 -0.00000 -0.00000 -0.00000 0.00092 D110 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D111 -3.13895 -0.00000 -0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 -0.00000 0.00000 0.00000 0.00163 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=-6.003140D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695298 5.257315 7.294691 2 9 0 -1.100813 8.022689 3.891032 3 9 0 3.912797 9.708383 3.997485 4 8 0 3.114898 5.640132 4.848026 5 1 0 3.295264 5.419604 3.912546 6 7 0 5.250480 7.453933 0.932544 7 7 0 4.383838 6.031053 2.448320 8 7 0 4.972028 7.081497 3.069412 9 7 0 2.056592 7.510310 8.469262 10 7 0 -0.504616 9.396274 15.391878 11 6 0 4.574690 6.304197 1.169916 12 6 0 5.477652 7.916548 2.150271 13 6 0 4.954540 7.172626 4.519303 14 6 0 3.552134 6.930093 5.046565 15 6 0 2.440559 8.033172 4.940790 16 6 0 1.079875 7.561385 4.598061 17 6 0 0.133645 8.438833 4.214310 18 6 0 0.374081 9.858630 4.381665 19 6 0 1.662515 10.257982 4.341433 20 6 0 2.679086 9.399453 4.452146 21 6 0 3.098859 7.552770 6.298598 22 6 0 2.318456 6.883475 7.359221 23 6 0 1.041585 5.476940 8.864621 24 6 0 1.332574 6.725912 9.338969 25 6 0 0.939175 7.282747 10.647940 26 6 0 0.403084 6.470683 11.655028 27 6 0 0.027921 7.009340 12.875158 28 6 0 0.191211 8.379804 13.107595 29 6 0 0.732403 9.200521 12.112264 30 6 0 1.102055 8.651023 10.894654 31 6 0 -0.193616 8.942245 14.371011 32 1 0 4.213559 5.649986 0.389910 33 1 0 5.989115 8.831495 2.408600 34 1 0 0.850601 6.506706 4.674702 35 1 0 -0.454810 10.488601 4.698982 36 1 0 3.738306 8.328392 6.707347 37 1 0 0.478297 4.686883 9.339039 38 1 0 0.285235 5.404488 11.496225 39 1 0 -0.384974 6.373618 13.649997 40 1 0 0.859471 10.261561 12.294694 41 1 0 1.521750 9.280153 10.118962 42 1 0 5.338647 8.148594 4.802715 43 1 0 5.601553 6.395950 4.935115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201003 0.000000 3 F 5.966648 5.290481 0.000000 4 O 2.854468 4.936055 4.232107 0.000000 5 H 3.745015 5.109012 4.333842 0.977900 0.000000 6 N 7.611923 7.029584 4.033088 4.814726 4.103873 7 N 5.595912 6.010776 4.018028 2.742557 1.924271 8 N 5.649565 6.200024 2.980574 2.947869 2.506850 9 N 2.566346 5.584973 5.317313 4.210811 5.164206 10 N 9.356015 11.597916 12.224694 11.763600 12.729024 11 C 6.848338 6.524494 4.474564 4.012538 3.153007 12 C 6.916848 6.805712 3.011917 4.247654 3.755417 13 C 4.689761 6.146921 2.790625 2.416791 2.488863 14 C 3.361561 4.917208 2.991579 1.376442 1.906190 15 C 3.715056 3.693700 2.421496 2.487966 2.935735 16 C 3.599903 2.338396 3.604960 2.809806 3.156755 17 C 4.695696 1.342226 3.992589 4.137897 4.382082 18 C 5.603876 2.405558 3.562679 5.052256 5.334635 19 C 5.807709 3.582650 2.341822 4.867298 5.124423 20 C 5.119102 4.061769 1.350629 3.805147 4.063254 21 C 2.869024 4.863584 3.256423 2.400542 3.206590 22 C 1.742666 5.001754 4.671542 2.913129 3.869967 23 C 1.714717 5.983920 7.059603 4.523085 5.441085 24 C 2.543111 6.105983 6.639589 4.952188 5.916474 25 C 3.989784 7.096822 7.678197 6.408663 7.374822 26 C 4.706869 8.059161 9.024343 7.374214 8.331597 27 C 6.082051 9.111281 10.059333 8.708559 9.671153 28 C 6.767722 9.313533 9.930229 9.180100 10.146273 29 C 6.299607 8.505094 8.730549 8.433375 9.386105 30 C 4.982863 7.368728 7.522581 7.048313 8.000130 31 C 8.198841 10.559287 11.183007 10.608367 11.574142 32 H 7.360152 6.791916 5.438349 4.591508 3.647643 33 H 7.421962 7.288268 2.757641 4.939303 4.599966 34 H 3.023050 2.592366 4.481787 2.430644 2.781915 35 H 6.223103 2.674102 4.491863 6.022680 6.354232 36 H 3.735018 5.607331 3.046011 3.327529 4.058109 37 H 2.446598 6.580424 8.095892 5.294294 6.157842 38 H 4.434277 8.161806 9.376237 7.229181 8.159209 39 H 6.779644 9.923168 11.079824 9.500621 10.453337 40 H 7.123279 8.914976 8.858470 9.049719 9.981885 41 H 4.918317 6.873584 6.585816 6.600806 7.521222 42 H 5.276688 6.504895 2.261501 3.352536 3.523521 43 H 4.703501 6.975536 3.834483 2.600442 2.705156 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185732 6.622387 6.151587 0.000000 10 N 15.683308 14.239290 13.681922 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815112 15.415073 12 C 1.322301 2.200081 1.340816 7.197106 14.605385 13 C 3.609925 2.432665 1.452857 4.910632 12.367695 14 C 4.481513 2.872435 2.438885 3.779967 11.382651 15 C 4.929220 3.741286 3.288780 3.587607 10.943369 16 C 5.553512 4.228412 4.209027 3.992841 11.062726 17 C 6.158085 5.194253 5.153940 4.760724 11.236641 18 C 6.438809 5.870802 5.529520 5.005387 11.054894 19 C 5.688295 5.371815 4.760354 4.974331 11.293863 20 C 4.773333 4.274062 3.541533 4.482586 11.393582 21 C 5.782195 4.334909 3.762779 2.408299 9.953455 22 C 7.086915 5.395310 5.048080 1.301417 8.877357 23 C 9.194626 7.255799 7.183831 2.306760 7.768977 24 C 9.303117 7.567964 7.258058 1.376907 6.866135 25 C 10.630409 8.981437 8.587112 2.459074 5.390405 26 C 11.808290 10.040077 9.744801 3.736847 4.831878 27 C 13.042193 11.342398 10.981896 4.876310 3.509263 28 C 13.216857 11.692515 11.194058 5.074426 2.595252 29 C 12.183995 10.806032 10.209694 4.228682 3.510613 30 C 10.857536 9.432651 8.869866 2.845153 4.833406 31 C 14.575515 13.098804 12.564728 6.476458 1.159756 32 H 2.150321 2.100299 3.131170 8.566751 16.166474 33 H 2.149884 3.228152 2.129233 7.344514 14.527664 34 H 5.853198 4.203188 4.460213 4.106132 11.182311 35 H 7.479678 6.953252 6.611688 5.421472 10.748659 36 H 6.033217 4.881986 4.038736 2.569389 9.724393 37 H 10.054823 8.033807 8.076881 3.349518 7.731840 38 H 11.850959 9.952673 9.787214 4.090806 5.633324 39 H 13.952027 12.179347 11.880545 5.838950 3.490690 40 H 12.500487 11.281376 10.589228 4.861729 3.493136 41 H 10.081110 8.808345 8.150746 2.477884 5.650069 42 H 3.933009 3.307389 2.068199 4.962142 12.158568 43 H 4.154896 2.792871 2.084976 5.128230 12.475221 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537594 0.000000 14 C 4.057804 3.615140 1.517752 0.000000 15 C 4.665121 4.126080 2.690407 1.569576 0.000000 16 C 5.054347 5.045617 3.894915 2.590704 1.480374 17 C 5.792053 5.752517 4.993730 3.828187 2.452385 18 C 6.371376 5.898918 5.311701 4.372464 2.813406 19 C 5.845656 4.983851 4.515362 3.891364 2.431947 20 C 4.893562 3.915304 3.184487 2.685756 1.470507 21 C 5.480911 4.795791 2.598837 1.469956 1.583599 22 C 6.613142 6.179071 3.885574 2.621547 2.680581 23 C 8.507389 8.409095 6.088379 4.795003 4.887525 24 C 8.799010 8.383118 6.045442 4.836617 4.720226 25 C 10.198405 9.654526 7.327720 6.190906 5.948853 26 C 11.285725 10.871163 8.492765 7.334804 7.188440 27 C 12.577083 12.064236 9.701471 8.585640 8.356030 28 C 12.885310 12.174729 9.894713 8.853116 8.477996 29 C 11.953528 11.108883 8.921427 7.939132 7.463949 30 C 10.589491 9.805588 7.594235 6.569979 6.133664 31 C 14.281629 13.511544 11.255719 10.248155 9.833328 32 H 1.080193 3.135937 4.463112 4.874484 5.434483 33 H 3.149947 1.079563 2.877022 4.063628 4.431879 34 H 5.117946 5.456190 4.160519 2.759677 2.220106 35 H 7.433667 6.950215 6.347365 5.370232 3.804046 36 H 5.954833 4.895088 2.757274 2.179012 2.211792 37 H 9.280663 9.332882 7.031751 5.736357 5.864530 38 H 11.217911 10.982645 8.579403 7.389059 7.384383 39 H 13.429650 12.999797 10.607469 9.477844 9.305270 40 H 12.378378 11.390171 9.314924 8.419292 7.845091 41 H 9.912727 9.000479 6.897963 5.947642 5.404871 42 H 4.145197 2.666202 1.086450 2.176198 2.903670 43 H 3.903791 3.175363 1.093047 2.120814 3.559833 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770733 2.379687 1.349505 0.000000 20 C 2.440749 2.731049 2.351353 1.335196 0.000000 21 C 2.639734 3.731201 4.051671 3.634798 2.644964 22 C 3.101233 4.133159 4.636591 4.574341 3.861513 23 C 4.748675 5.587715 6.304099 6.610836 6.126782 24 C 4.820589 5.534768 5.942011 6.128601 5.730790 25 C 6.057927 6.586123 6.798582 7.010513 6.774629 26 C 7.172759 7.701332 8.023767 8.331776 8.101814 27 C 8.361919 8.778662 8.965361 9.276316 9.148139 28 C 8.594865 8.893668 8.852244 9.085037 9.063444 29 C 7.698750 7.957158 7.766831 7.897414 7.906109 30 C 6.390218 6.753506 6.663880 6.770609 6.674810 31 C 9.951839 10.174434 10.047342 10.284397 10.336602 32 H 5.584080 6.248951 6.956175 6.584526 5.737147 33 H 5.523364 6.140139 6.039586 4.948755 3.931278 34 H 1.082030 2.111659 3.398284 3.852577 3.429413 35 H 3.306665 2.186946 1.088400 2.159651 3.326932 36 H 3.479172 4.384178 4.366742 3.691853 2.712020 37 H 5.576875 6.360720 7.164732 7.577308 7.136772 38 H 7.271061 7.890280 8.394298 8.754676 8.444484 39 H 9.246303 9.672966 9.930935 10.292224 10.156014 40 H 8.159515 8.315153 7.938135 7.993701 8.096900 41 H 5.799117 6.123689 5.879486 5.861383 5.785020 42 H 4.303932 5.246190 5.267677 4.263361 2.959866 43 H 4.681604 5.881408 6.294674 5.548313 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540011 1.475884 0.000000 26 C 6.093395 4.721547 3.030113 2.508630 1.400381 27 C 7.278537 5.973939 4.411368 3.779826 2.421907 28 C 7.449889 6.309356 5.210815 4.270903 2.795154 29 C 6.489523 5.520479 4.950539 3.764978 2.421746 30 C 5.130021 4.135595 3.768222 2.485830 1.399849 31 C 8.828073 7.727499 6.622265 5.706385 4.230650 32 H 6.306801 7.326950 9.050529 9.462734 10.891037 33 H 5.012066 6.463526 8.798369 8.610858 9.787096 34 H 2.964111 3.082725 4.318833 4.694223 6.024090 35 H 4.879184 5.269231 6.686441 6.235547 6.900058 36 H 1.085153 2.128073 4.478494 3.909082 4.945380 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288634 4.841094 2.739097 2.738034 2.162194 39 H 8.220131 6.866029 5.073355 4.653928 3.404737 40 H 6.950221 6.156216 5.889921 4.632596 3.404626 41 H 4.479543 3.740985 4.033405 2.677372 2.146821 42 H 2.758500 4.154251 6.488571 6.216932 7.366933 43 H 3.075841 4.110073 6.089245 6.142230 7.427016 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454822 3.721374 32 H 11.920409 13.238157 13.615091 12.733355 11.359460 33 H 11.057740 12.182155 12.177365 11.042205 9.794337 34 H 6.994750 8.256931 8.663543 7.911254 6.584006 35 H 8.078752 8.898771 8.693051 7.617439 6.647321 36 H 6.249347 7.317700 7.317629 6.245733 4.958573 37 H 2.924279 4.254502 5.284137 5.303610 4.303885 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609841 9.729647 9.773463 8.703651 7.437262 43 H 8.496288 9.720386 9.999846 9.115137 7.800446 31 32 33 34 35 31 C 0.000000 32 H 15.024424 0.000000 33 H 13.466169 4.165298 0.000000 34 H 10.051897 5.513882 6.078173 0.000000 35 H 9.798346 7.985860 7.036762 4.190486 0.000000 36 H 8.635309 6.878207 4.878369 3.973541 5.126622 37 H 6.624222 9.745083 9.776395 5.020598 7.487372 38 H 4.583604 11.783132 11.263372 6.933087 8.520468 39 H 2.674757 14.053471 13.154436 9.060921 9.851834 40 H 2.675944 13.200015 11.229122 8.494898 7.711921 41 H 4.597454 10.727459 8.922350 6.146740 5.894346 42 H 11.080979 5.194393 2.573179 4.780663 6.249042 43 H 11.362383 4.810600 3.530631 4.759373 7.313350 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588342 2.281596 0.000000 39 H 8.308006 4.708999 2.455022 0.000000 40 H 6.575962 6.321252 4.955649 4.301348 0.000000 41 H 4.178287 4.774432 4.294951 4.954973 2.477011 42 H 2.494202 7.495644 8.824407 10.685728 8.980946 43 H 3.216649 6.968731 8.502611 10.572993 9.570459 41 42 43 41 H 0.000000 42 H 6.641657 0.000000 43 H 7.199701 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248758 0.0642521 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8924625013 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8583453837 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000007 0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2355 1845. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2235 212. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001546 -0.000000321 0.000000110 2 9 -0.000000157 -0.000002267 -0.000000100 3 9 -0.000001335 0.000001002 -0.000000054 4 8 0.000001346 0.000000519 0.000000108 5 1 0.000001519 0.000000640 0.000000129 6 7 0.000000347 0.000001765 0.000000109 7 7 0.000001033 0.000001360 0.000000141 8 7 0.000000512 0.000001675 0.000000079 9 7 -0.000000058 0.000000016 0.000000023 10 7 -0.000001474 -0.000001410 -0.000000225 11 6 0.000001010 0.000001355 0.000000145 12 6 -0.000000026 0.000001939 0.000000100 13 6 0.000000336 0.000001744 0.000000099 14 6 0.000000509 0.000000810 0.000000060 15 6 -0.000000140 0.000000121 0.000000028 16 6 0.000000056 -0.000000817 -0.000000057 17 6 -0.000000553 -0.000001485 -0.000000122 18 6 -0.000001350 -0.000001210 -0.000000149 19 6 -0.000001666 -0.000000543 -0.000000111 20 6 -0.000001135 0.000000342 -0.000000103 21 6 0.000000041 0.000000611 0.000000030 22 6 0.000000456 0.000000113 0.000000014 23 6 0.000001358 -0.000000628 0.000000074 24 6 0.000000479 -0.000000476 0.000000026 25 6 0.000000099 -0.000000646 -0.000000029 26 6 0.000000614 -0.000000954 -0.000000048 27 6 0.000000187 -0.000001268 -0.000000067 28 6 -0.000000712 -0.000001085 -0.000000172 29 6 -0.000001200 -0.000000654 -0.000000213 30 6 -0.000000823 -0.000000580 -0.000000107 31 6 -0.000001191 -0.000001144 0.000000110 32 1 0.000001457 0.000001091 0.000000141 33 1 -0.000000632 0.000002303 0.000000072 34 1 0.000000780 -0.000000996 -0.000000005 35 1 -0.000001851 -0.000001821 -0.000000185 36 1 -0.000000488 0.000001042 0.000000025 37 1 0.000001854 -0.000001003 0.000000067 38 1 0.000001306 -0.000001038 0.000000043 39 1 0.000000579 -0.000001398 -0.000000009 40 1 -0.000001956 -0.000000607 -0.000000146 41 1 -0.000001229 -0.000000287 -0.000000083 42 1 -0.000000298 0.000002011 0.000000080 43 1 0.000000853 0.000002182 0.000000174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002303 RMS 0.000000916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000058 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 32 33 44 111 DE= -2.09D-11 DEPred=-6.00D-12 R= 3.48D+00 Trust test= 3.48D+00 RLast= 3.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00148 0.00204 0.00284 0.00398 0.00847 Eigenvalues --- 0.01081 0.01280 0.01486 0.01570 0.01658 Eigenvalues --- 0.01841 0.01876 0.01956 0.02024 0.02042 Eigenvalues --- 0.02096 0.02144 0.02151 0.02158 0.02166 Eigenvalues --- 0.02199 0.02212 0.02218 0.02264 0.02426 Eigenvalues --- 0.02440 0.02521 0.02537 0.02580 0.02611 Eigenvalues --- 0.02785 0.03508 0.04036 0.05077 0.05330 Eigenvalues --- 0.05726 0.05831 0.06494 0.06884 0.07152 Eigenvalues --- 0.07424 0.08171 0.09233 0.10024 0.11988 Eigenvalues --- 0.12657 0.14039 0.15494 0.15773 0.15890 Eigenvalues --- 0.15932 0.15972 0.16002 0.16008 0.16128 Eigenvalues --- 0.16535 0.17417 0.18423 0.19341 0.20404 Eigenvalues --- 0.21976 0.22306 0.22863 0.23073 0.23785 Eigenvalues --- 0.23882 0.24208 0.24409 0.24774 0.24896 Eigenvalues --- 0.25075 0.25215 0.25914 0.26630 0.27675 Eigenvalues --- 0.29652 0.29882 0.30646 0.30951 0.32120 Eigenvalues --- 0.33177 0.33757 0.34339 0.34805 0.34963 Eigenvalues --- 0.35011 0.35262 0.35307 0.35392 0.35433 Eigenvalues --- 0.35440 0.35466 0.35540 0.35642 0.35772 Eigenvalues --- 0.36146 0.36202 0.36583 0.40245 0.42221 Eigenvalues --- 0.42527 0.43722 0.43907 0.45833 0.46412 Eigenvalues --- 0.46598 0.47696 0.48037 0.49021 0.49497 Eigenvalues --- 0.50523 0.50729 0.51479 0.52295 0.53999 Eigenvalues --- 0.54110 0.56303 0.57087 0.57993 0.59989 Eigenvalues --- 0.64048 0.67797 1.28454 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-8.47804694D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45302 0.54698 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001253 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24035 -0.00000 0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 -0.00000 -0.00000 0.00000 0.00000 2.53644 R4 2.55232 -0.00000 -0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 -0.00000 0.00000 -0.00000 0.00000 1.84796 R6 2.60110 0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 0.00000 -0.00000 0.00000 -0.00000 2.55982 R8 2.49879 -0.00000 0.00000 -0.00000 0.00000 2.49879 R9 2.55997 -0.00000 -0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 0.00000 -0.00000 0.00000 2.49655 R11 2.53378 -0.00000 -0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 0.00000 -0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 0.00000 -0.00000 0.00000 0.00000 2.60198 R15 2.19162 -0.00000 -0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 0.00000 0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 0.00000 -0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R21 2.96607 0.00000 -0.00000 -0.00000 -0.00000 2.96607 R22 2.77781 0.00000 0.00000 0.00000 0.00000 2.77781 R23 2.79750 0.00000 0.00000 0.00000 0.00000 2.79750 R24 2.77886 0.00000 0.00000 0.00000 0.00000 2.77886 R25 2.99257 -0.00000 -0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 0.00000 -0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 0.00000 0.00000 -0.00000 0.00000 2.04474 R28 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R29 2.55019 -0.00000 -0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 0.00000 0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 -0.00000 -0.00000 0.00000 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2.11891 A59 2.08757 0.00000 0.00000 -0.00000 -0.00000 2.08757 A60 2.07671 0.00000 -0.00000 -0.00000 -0.00000 2.07671 A61 2.10775 0.00000 0.00000 0.00000 0.00000 2.10775 A62 2.10186 -0.00000 -0.00000 0.00000 0.00000 2.10186 A63 2.07351 -0.00000 -0.00000 -0.00000 -0.00000 2.07351 A64 2.08904 -0.00000 0.00000 0.00000 0.00000 2.08904 A65 2.09974 0.00000 0.00000 -0.00000 -0.00000 2.09974 A66 2.09439 -0.00000 -0.00000 0.00000 -0.00000 2.09439 A67 2.09603 -0.00000 -0.00000 -0.00000 -0.00000 2.09603 A68 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A69 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A70 2.08932 -0.00000 0.00000 0.00000 0.00000 2.08932 A71 2.09417 -0.00000 -0.00000 0.00000 -0.00000 2.09417 A72 2.09970 0.00000 0.00000 -0.00000 -0.00000 2.09970 A73 2.10749 0.00000 0.00000 0.00000 0.00000 2.10749 A74 2.07889 0.00000 -0.00000 -0.00000 -0.00000 2.07889 A75 2.09681 -0.00000 0.00000 -0.00000 -0.00000 2.09681 A76 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 A77 3.14162 -0.00000 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0.00000 0.00000 0.00000 0.00001 -2.50838 D56 0.51820 0.00000 0.00000 0.00000 0.00000 0.51820 D57 1.22660 0.00000 0.00000 0.00000 0.00001 1.22661 D58 -2.03000 0.00000 0.00000 0.00000 0.00000 -2.03000 D59 -0.22249 0.00000 0.00000 0.00000 0.00000 -0.22249 D60 -2.56454 0.00000 0.00000 0.00000 0.00000 -2.56453 D61 2.28300 0.00000 0.00000 0.00000 0.00000 2.28300 D62 -0.05905 0.00000 0.00000 0.00000 0.00000 -0.05905 D63 3.13257 0.00000 0.00000 0.00000 0.00000 3.13257 D64 -0.20337 0.00000 0.00000 0.00000 0.00000 -0.20337 D65 -0.02615 0.00000 -0.00000 0.00000 -0.00000 -0.02615 D66 2.92110 -0.00000 0.00000 0.00000 0.00000 2.92110 D67 -2.83580 -0.00000 0.00000 0.00000 0.00000 -2.83580 D68 0.48865 -0.00000 0.00000 -0.00000 0.00000 0.48865 D69 0.49639 0.00000 0.00000 0.00000 0.00000 0.49639 D70 -2.46235 0.00000 0.00000 -0.00000 0.00000 -2.46235 D71 -0.26150 -0.00000 -0.00000 0.00000 -0.00000 -0.26150 D72 2.68490 -0.00000 -0.00000 0.00000 -0.00000 2.68490 D73 2.76702 -0.00000 -0.00000 -0.00000 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D92 -3.12012 0.00000 0.00000 -0.00000 -0.00000 -3.12012 D93 3.13415 -0.00000 -0.00000 -0.00000 -0.00000 3.13415 D94 -0.00644 -0.00000 -0.00000 -0.00000 -0.00000 -0.00644 D95 -0.00693 -0.00000 -0.00000 0.00000 -0.00000 -0.00693 D96 3.13567 0.00000 0.00000 0.00000 0.00000 3.13567 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D99 3.12443 0.00000 0.00000 0.00000 0.00000 3.12443 D100 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 -0.00000 -0.00000 0.00000 -0.00000 -0.00138 D102 -3.13954 -0.00000 -0.00000 -0.00000 -0.00000 -3.13954 D103 3.13395 0.00000 -0.00000 0.00000 0.00000 3.13395 D104 -0.00421 -0.00000 -0.00000 0.00000 -0.00000 -0.00421 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14002 -0.00000 -0.00000 0.00000 0.00000 -3.14002 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00092 0.00000 0.00000 -0.00000 -0.00000 0.00091 D110 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 0.00000 0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 -0.00000 -0.00000 -0.00000 -0.00000 0.00163 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=-1.455496D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695311 5.257310 7.294697 2 9 0 -1.100818 8.022680 3.891049 3 9 0 3.912790 9.708377 3.997471 4 8 0 3.114902 5.640129 4.848026 5 1 0 3.295257 5.419607 3.912543 6 7 0 5.250491 7.453939 0.932542 7 7 0 4.383816 6.031072 2.448312 8 7 0 4.972026 7.081501 3.069409 9 7 0 2.056595 7.510309 8.469262 10 7 0 -0.504631 9.396283 15.391869 11 6 0 4.574677 6.304216 1.169910 12 6 0 5.477670 7.916545 2.150271 13 6 0 4.954541 7.172626 4.519300 14 6 0 3.552135 6.930091 5.046565 15 6 0 2.440560 8.033167 4.940791 16 6 0 1.079874 7.561379 4.598067 17 6 0 0.133641 8.438825 4.214321 18 6 0 0.374077 9.858623 4.381674 19 6 0 1.662510 10.257976 4.341435 20 6 0 2.679083 9.399447 4.452143 21 6 0 3.098862 7.552768 6.298598 22 6 0 2.318462 6.883473 7.359222 23 6 0 1.041598 5.476935 8.864626 24 6 0 1.332580 6.725910 9.338971 25 6 0 0.939178 7.282747 10.647940 26 6 0 0.403075 6.470686 11.655025 27 6 0 0.027908 7.009346 12.875152 28 6 0 0.191205 8.379808 13.107591 29 6 0 0.732409 9.200522 12.112263 30 6 0 1.102065 8.651022 10.894656 31 6 0 -0.193627 8.942252 14.371004 32 1 0 4.213534 5.650015 0.389901 33 1 0 5.989151 8.831480 2.408605 34 1 0 0.850601 6.506699 4.674710 35 1 0 -0.454813 10.488593 4.698996 36 1 0 3.738309 8.328391 6.707346 37 1 0 0.478313 4.686876 9.339046 38 1 0 0.285220 5.404492 11.496220 39 1 0 -0.384997 6.373626 13.649988 40 1 0 0.859484 10.261561 12.294694 41 1 0 1.521769 9.280149 10.118966 42 1 0 5.338647 8.148594 4.802714 43 1 0 5.601555 6.395949 4.935109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201003 0.000000 3 F 5.966650 5.290479 0.000000 4 O 2.854468 4.936056 4.232105 0.000000 5 H 3.745015 5.109005 4.333833 0.977900 0.000000 6 N 7.611931 7.029606 4.033078 4.814734 4.103882 7 N 5.595911 6.010758 4.018001 2.742555 1.924272 8 N 5.649566 6.200028 2.980563 2.947871 2.506855 9 N 2.566346 5.584963 5.317319 4.210811 5.164205 10 N 9.356016 11.597891 12.224701 11.763602 12.729023 11 C 6.848342 6.524490 4.474540 4.012542 3.153012 12 C 6.916855 6.805739 3.011919 4.247661 3.755426 13 C 4.689759 6.146923 2.790624 2.416791 2.488866 14 C 3.361561 4.917209 2.991579 1.376442 1.906189 15 C 3.715057 3.693701 2.421496 2.487966 2.935729 16 C 3.599904 2.338396 3.604959 2.809807 3.156747 17 C 4.695697 1.342226 3.992588 4.137898 4.382073 18 C 5.603878 2.405558 3.562679 5.052256 5.334626 19 C 5.807710 3.582649 2.341822 4.867297 5.124414 20 C 5.119104 4.061769 1.350629 3.805146 4.063246 21 C 2.869024 4.863582 3.256427 2.400542 3.206588 22 C 1.742666 5.001749 4.671546 2.913130 3.869966 23 C 1.714717 5.983915 7.059607 4.523085 5.441084 24 C 2.543111 6.105972 6.639595 4.952189 5.916473 25 C 3.989784 7.096807 7.678203 6.408664 7.374821 26 C 4.706869 8.059138 9.024349 7.374216 8.331597 27 C 6.082051 9.111255 10.059339 8.708561 9.671153 28 C 6.767722 9.313512 9.930236 9.180101 10.146272 29 C 6.299607 8.505081 8.730555 8.433375 9.386103 30 C 4.982863 7.368719 7.522588 7.048313 8.000127 31 C 8.198842 10.559264 11.183014 10.608368 11.574141 32 H 7.360155 6.791901 5.438319 4.591511 3.647647 33 H 7.421971 7.288310 2.757665 4.939312 4.599975 34 H 3.023052 2.592366 4.481785 2.430646 2.781908 35 H 6.223104 2.674103 4.491863 6.022680 6.354223 36 H 3.735018 5.607329 3.046018 3.327530 4.058108 37 H 2.446597 6.580419 8.095895 5.294294 6.157841 38 H 4.434277 8.161779 9.376243 7.229184 8.159211 39 H 6.779644 9.923139 11.079830 9.500624 10.453338 40 H 7.123279 8.914966 8.858477 9.049718 9.981882 41 H 4.918317 6.873583 6.585823 6.600804 7.521219 42 H 5.276685 6.504899 2.261506 3.352535 3.523524 43 H 4.703498 6.975537 3.834484 2.600441 2.705161 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185737 6.622382 6.151587 0.000000 10 N 15.683311 14.239284 13.681923 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815110 15.415069 12 C 1.322301 2.200080 1.340816 7.197112 14.605391 13 C 3.609925 2.432666 1.452858 4.910633 12.367698 14 C 4.481518 2.872429 2.438885 3.779967 11.382652 15 C 4.929227 3.741268 3.288779 3.587605 10.943365 16 C 5.553527 4.228394 4.209029 3.992836 11.062716 17 C 6.158102 5.194233 5.153943 4.760716 11.236623 18 C 6.438822 5.870779 5.529519 5.005379 11.054875 19 C 5.688302 5.371791 4.760350 4.974327 11.293853 20 C 4.773335 4.274039 3.541528 4.482586 11.393579 21 C 5.782199 4.334901 3.762778 2.408299 9.953455 22 C 7.086921 5.395305 5.048081 1.301417 8.877357 23 C 9.194633 7.255796 7.183832 2.306760 7.768977 24 C 9.303123 7.567960 7.258059 1.376907 6.866135 25 C 10.630413 8.981433 8.587113 2.459074 5.390406 26 C 11.808296 10.040076 9.744804 3.736848 4.831879 27 C 13.042199 11.342396 10.981899 4.876310 3.509264 28 C 13.216861 11.692509 11.194059 5.074427 2.595252 29 C 12.183997 10.806023 10.209692 4.228682 3.510613 30 C 10.857539 9.432643 8.869864 2.845152 4.833406 31 C 14.575518 13.098799 12.564729 6.476459 1.159755 32 H 2.150321 2.100299 3.131170 8.566747 16.166467 33 H 2.149884 3.228152 2.129233 7.344525 14.527675 34 H 5.853214 4.203175 4.460216 4.106127 11.182300 35 H 7.479692 6.953230 6.611688 5.421462 10.748635 36 H 6.033218 4.881979 4.038735 2.569390 9.724395 37 H 10.054830 8.033805 8.076882 3.349518 7.731841 38 H 11.850968 9.952675 9.787219 4.090808 5.633324 39 H 13.952033 12.179346 11.880549 5.838951 3.490690 40 H 12.500487 11.281365 10.589225 4.861728 3.493136 41 H 10.081110 8.808334 8.150741 2.477881 5.650070 42 H 3.933008 3.307388 2.068199 4.962141 12.158570 43 H 4.154892 2.792881 2.084976 5.128233 12.475228 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480927 2.537593 0.000000 14 C 4.057803 3.615147 1.517752 0.000000 15 C 4.665113 4.126093 2.690407 1.569575 0.000000 16 C 5.054342 5.045637 3.894916 2.590704 1.480374 17 C 5.792046 5.752541 4.993731 3.828187 2.452385 18 C 6.371364 5.898940 5.311701 4.372463 2.813405 19 C 5.845640 4.983868 4.515361 3.891363 2.431946 20 C 4.893546 3.915316 3.184486 2.685755 1.470507 21 C 5.480908 4.795798 2.598837 1.469956 1.583599 22 C 6.613141 6.179078 3.885573 2.621547 2.680581 23 C 8.507391 8.409102 6.088378 4.795003 4.887524 24 C 8.799010 8.383125 6.045443 4.836617 4.720225 25 C 10.198404 9.654532 7.327721 6.190907 5.948851 26 C 11.285726 10.871171 8.492769 7.334806 7.188437 27 C 12.577083 12.064244 9.701476 8.585641 8.356026 28 C 12.885307 12.174735 9.894715 8.853117 8.477993 29 C 11.953523 11.108887 8.921426 7.939132 7.463947 30 C 10.589486 9.805592 7.594233 6.569978 6.133662 31 C 14.281626 13.511550 11.255721 10.248156 9.833325 32 H 1.080193 3.135937 4.463113 4.874481 5.434470 33 H 3.149947 1.079563 2.877021 4.063638 4.431904 34 H 5.117946 5.456209 4.160520 2.759678 2.220106 35 H 7.433655 6.950236 6.347364 5.370230 3.804045 36 H 5.954829 4.895092 2.757273 2.179013 2.211792 37 H 9.280666 9.332888 7.031750 5.736357 5.864530 38 H 11.217916 10.982655 8.579410 7.389063 7.384380 39 H 13.429652 12.999806 10.607475 9.477846 9.305265 40 H 12.378371 11.390174 9.314921 8.419290 7.845089 41 H 9.912721 9.000481 6.897958 5.947639 5.404871 42 H 4.145196 2.666201 1.086451 2.176198 2.903670 43 H 3.903796 3.175355 1.093047 2.120813 3.559832 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770733 2.379687 1.349505 0.000000 20 C 2.440749 2.731049 2.351353 1.335195 0.000000 21 C 2.639733 3.731199 4.051669 3.634797 2.644965 22 C 3.101231 4.133155 4.636588 4.574340 3.861514 23 C 4.748673 5.587711 6.304096 6.610835 6.126783 24 C 4.820584 5.534760 5.942004 6.128598 5.730791 25 C 6.057920 6.586112 6.798571 7.010507 6.774629 26 C 7.172748 7.701315 8.023751 8.331767 8.101812 27 C 8.361908 8.778644 8.965343 9.276306 9.148136 28 C 8.594856 8.893652 8.852229 9.085029 9.063442 29 C 7.698744 7.957148 7.766821 7.897409 7.906109 30 C 6.390214 6.753499 6.663872 6.770606 6.674811 31 C 9.951829 10.174417 10.047325 10.284388 10.336600 32 H 5.584067 6.248935 6.956153 6.584500 5.737124 33 H 5.523396 6.140178 6.039626 4.948792 3.931308 34 H 1.082030 2.111659 3.398284 3.852576 3.429413 35 H 3.306665 2.186947 1.088400 2.159651 3.326932 36 H 3.479172 4.384176 4.366740 3.691852 2.712022 37 H 5.576873 6.360717 7.164730 7.577307 7.136773 38 H 7.271049 7.890261 8.394280 8.754667 8.444482 39 H 9.246290 9.672945 9.930914 10.292212 10.156010 40 H 8.159511 8.315146 7.938127 7.993698 8.096900 41 H 5.799117 6.123688 5.879485 5.861384 5.785023 42 H 4.303934 5.246192 5.267678 4.263362 2.959868 43 H 4.681604 5.881408 6.294674 5.548312 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540011 1.475885 0.000000 26 C 6.093396 4.721548 3.030112 2.508630 1.400381 27 C 7.278539 5.973940 4.411368 3.779826 2.421907 28 C 7.449889 6.309357 5.210815 4.270903 2.795154 29 C 6.489522 5.520478 4.950540 3.764978 2.421746 30 C 5.130020 4.135594 3.768223 2.485830 1.399849 31 C 8.828073 7.727499 6.622265 5.706386 4.230650 32 H 6.306795 7.326948 9.050531 9.462732 10.891033 33 H 5.012077 6.463536 8.798378 8.610868 9.787106 34 H 2.964110 3.082723 4.318830 4.694218 6.024083 35 H 4.879181 5.269227 6.686437 6.235537 6.900043 36 H 1.085153 2.128073 4.478494 3.909082 4.945381 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288636 4.841096 2.739095 2.738035 2.162194 39 H 8.220133 6.866030 5.073354 4.653928 3.404737 40 H 6.950219 6.156214 5.889922 4.632596 3.404626 41 H 4.479540 3.740984 4.033407 2.677372 2.146821 42 H 2.758499 4.154249 6.488569 6.216931 7.366932 43 H 3.075841 4.110073 6.089244 6.142232 7.427019 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920408 13.238155 13.615085 12.733347 11.359452 33 H 11.057752 12.182167 12.177376 11.042215 9.794347 34 H 6.994739 8.256920 8.663534 7.911248 6.584002 35 H 8.078731 8.898747 8.693031 7.617424 6.647310 36 H 6.249350 7.317704 7.317631 6.245733 4.958572 37 H 2.924277 4.254501 5.284138 5.303612 4.303886 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609844 9.729650 9.773464 8.703648 7.437258 43 H 8.496296 9.720395 9.999851 9.115138 7.800445 31 32 33 34 35 31 C 0.000000 32 H 15.024418 0.000000 33 H 13.466179 4.165298 0.000000 34 H 10.051888 5.513875 6.078201 0.000000 35 H 9.798322 7.985838 7.036802 4.190486 0.000000 36 H 8.635311 6.878201 4.878377 3.973540 5.126618 37 H 6.624223 9.745086 9.776404 5.020596 7.487369 38 H 4.583604 11.783135 11.263384 6.933074 8.520445 39 H 2.674758 14.053470 13.154448 9.060907 9.851807 40 H 2.675944 13.200004 11.229130 8.494894 7.711910 41 H 4.597454 10.727450 8.922358 6.146740 5.894343 42 H 11.080980 5.194391 2.573178 4.780665 6.249043 43 H 11.362389 4.810607 3.530618 4.759373 7.313349 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588348 2.281591 0.000000 39 H 8.308011 4.708997 2.455021 0.000000 40 H 6.575959 6.321254 4.955649 4.301348 0.000000 41 H 4.178282 4.774435 4.294951 4.954973 2.477011 42 H 2.494199 7.495641 8.824412 10.685732 8.980941 43 H 3.216650 6.968729 8.502622 10.573004 9.570459 41 42 43 41 H 0.000000 42 H 6.641649 0.000000 43 H 7.199696 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248762 0.0642521 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8927765969 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8586594698 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000024 -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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 110. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2705 2504. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 110. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1805 1312. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001498 -0.000000229 0.000000053 2 9 -0.000000192 -0.000002281 -0.000000152 3 9 -0.000001337 0.000001048 0.000000040 4 8 0.000001332 0.000000527 0.000000115 5 1 0.000001548 0.000000615 0.000000147 6 7 0.000000207 0.000001843 0.000000087 7 7 0.000001401 0.000001148 0.000000133 8 7 0.000000427 0.000001712 0.000000135 9 7 0.000000066 -0.000000015 -0.000000025 10 7 -0.000001463 -0.000001377 -0.000000072 11 6 0.000001087 0.000001327 0.000000173 12 6 -0.000000207 0.000002036 0.000000048 13 6 0.000000365 0.000001722 0.000000085 14 6 0.000000464 0.000000856 0.000000080 15 6 -0.000000260 0.000000148 -0.000000034 16 6 0.000000124 -0.000000796 -0.000000002 17 6 -0.000000463 -0.000001468 -0.000000101 18 6 -0.000001470 -0.000001319 -0.000000181 19 6 -0.000001564 -0.000000426 -0.000000132 20 6 -0.000001119 0.000000186 -0.000000065 21 6 0.000000053 0.000000565 0.000000048 22 6 0.000000482 0.000000129 0.000000011 23 6 0.000001312 -0.000000690 0.000000050 24 6 0.000000460 -0.000000460 0.000000020 25 6 0.000000075 -0.000000651 -0.000000031 26 6 0.000000568 -0.000000981 0.000000036 27 6 0.000000231 -0.000001040 0.000000017 28 6 -0.000000738 -0.000001005 -0.000000005 29 6 -0.000001292 -0.000000781 -0.000000046 30 6 -0.000000855 -0.000000468 -0.000000046 31 6 -0.000001056 -0.000001362 -0.000000425 32 1 0.000001524 0.000001055 0.000000156 33 1 -0.000000728 0.000002366 0.000000076 34 1 0.000000786 -0.000000942 0.000000007 35 1 -0.000001852 -0.000001801 -0.000000219 36 1 -0.000000500 0.000001012 0.000000008 37 1 0.000001821 -0.000001004 0.000000073 38 1 0.000001313 -0.000001052 0.000000034 39 1 0.000000627 -0.000001399 -0.000000049 40 1 -0.000001952 -0.000000652 -0.000000181 41 1 -0.000001251 -0.000000283 -0.000000111 42 1 -0.000000310 0.000001990 0.000000075 43 1 0.000000835 0.000002194 0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002366 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 0.000000384 RMS 0.000000081 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 33 44 112 DE= -3.64D-12 DEPred=-1.46D-11 R= 2.50D-01 Trust test= 2.50D-01 RLast= 6.63D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00158 0.00216 0.00322 0.00419 0.00856 Eigenvalues --- 0.01033 0.01281 0.01493 0.01574 0.01723 Eigenvalues --- 0.01849 0.01890 0.01944 0.01973 0.02042 Eigenvalues --- 0.02095 0.02123 0.02147 0.02156 0.02169 Eigenvalues --- 0.02199 0.02213 0.02220 0.02260 0.02420 Eigenvalues --- 0.02438 0.02522 0.02527 0.02578 0.02612 Eigenvalues --- 0.02844 0.03429 0.03992 0.05087 0.05405 Eigenvalues --- 0.05725 0.05870 0.06502 0.06895 0.07216 Eigenvalues --- 0.07407 0.08171 0.09195 0.09963 0.12048 Eigenvalues --- 0.12656 0.13945 0.15543 0.15777 0.15867 Eigenvalues --- 0.15916 0.15972 0.16002 0.16008 0.16128 Eigenvalues --- 0.16484 0.17415 0.18358 0.19356 0.20415 Eigenvalues --- 0.21965 0.22312 0.22880 0.23266 0.23775 Eigenvalues --- 0.23889 0.24205 0.24422 0.24753 0.24918 Eigenvalues --- 0.25078 0.25243 0.25930 0.26624 0.27681 Eigenvalues --- 0.29593 0.30129 0.30698 0.30952 0.32073 Eigenvalues --- 0.33182 0.34195 0.34367 0.34907 0.34965 Eigenvalues --- 0.35056 0.35262 0.35308 0.35391 0.35434 Eigenvalues --- 0.35444 0.35491 0.35558 0.35669 0.35785 Eigenvalues --- 0.36145 0.36278 0.36745 0.40479 0.42293 Eigenvalues --- 0.42535 0.43830 0.44342 0.45830 0.46479 Eigenvalues --- 0.46597 0.48047 0.48104 0.49089 0.49434 Eigenvalues --- 0.50606 0.50679 0.51546 0.52339 0.53901 Eigenvalues --- 0.54184 0.56314 0.56865 0.57975 0.60088 Eigenvalues --- 0.64056 0.68555 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.42887029D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51188 0.48812 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003471 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 -0.00000 -0.00000 -0.00000 3.29316 R2 3.24034 0.00000 0.00000 0.00000 0.00000 3.24035 R3 2.53644 0.00000 -0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 -0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 -0.00000 -0.00000 0.00000 -0.00000 1.84796 R6 2.60110 0.00000 -0.00000 0.00000 0.00000 2.60110 R7 2.55982 0.00000 0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 -0.00000 -0.00000 0.00000 0.00000 2.49879 R9 2.55997 -0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 -0.00000 -0.00000 0.00000 -0.00000 2.49655 R11 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 -0.00000 -0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 -0.00000 0.00000 0.00000 0.00000 2.45932 R14 2.60198 0.00000 -0.00000 0.00000 0.00000 2.60198 R15 2.19162 0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 -0.00000 0.00000 0.00000 0.00000 2.04127 R17 2.04008 0.00000 -0.00000 0.00000 -0.00000 2.04008 R18 2.86814 -0.00000 0.00000 0.00000 0.00000 2.86814 R19 2.05309 -0.00000 -0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 -0.00000 0.00000 -0.00000 0.00000 2.96607 R22 2.77781 -0.00000 -0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 -0.00000 -0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 -0.00000 -0.00000 0.00000 0.00000 2.77886 R25 2.99257 0.00000 0.00000 -0.00000 0.00000 2.99257 R26 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R27 2.04474 -0.00000 -0.00000 0.00000 0.00000 2.04474 R28 2.73954 0.00000 -0.00000 0.00000 -0.00000 2.73954 R29 2.55019 0.00000 0.00000 -0.00000 0.00000 2.55019 R30 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R31 2.52315 -0.00000 0.00000 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D91 0.00888 -0.00000 -0.00000 0.00000 0.00000 0.00888 D92 -3.12012 0.00000 0.00000 0.00000 0.00000 -3.12012 D93 3.13415 0.00000 0.00000 -0.00000 -0.00000 3.13415 D94 -0.00644 0.00000 0.00000 -0.00000 -0.00000 -0.00644 D95 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D96 3.13567 0.00000 -0.00000 -0.00000 -0.00000 3.13567 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D99 3.12443 -0.00000 -0.00000 -0.00000 -0.00000 3.12442 D100 -0.01088 -0.00000 -0.00000 -0.00000 -0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13395 -0.00000 -0.00000 -0.00000 -0.00000 3.13395 D104 -0.00421 0.00000 0.00000 -0.00000 -0.00000 -0.00421 D105 0.00330 -0.00000 -0.00000 0.00000 -0.00000 0.00330 D106 -3.14002 -0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D107 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D108 -0.00186 -0.00000 -0.00000 -0.00000 -0.00000 -0.00186 D109 0.00091 0.00000 0.00000 0.00000 0.00000 0.00092 D110 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D111 -3.13895 -0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 0.00000 0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.386376D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695321 5.257305 7.294698 2 9 0 -1.100812 8.022729 3.891067 3 9 0 3.912814 9.708379 3.997486 4 8 0 3.114889 5.640131 4.848019 5 1 0 3.295252 5.419603 3.912539 6 7 0 5.250465 7.453926 0.932534 7 7 0 4.383825 6.031046 2.448311 8 7 0 4.972022 7.081486 3.069402 9 7 0 2.056598 7.510307 8.469260 10 7 0 -0.504660 9.396282 15.391856 11 6 0 4.574672 6.304192 1.169907 12 6 0 5.477645 7.916538 2.150260 13 6 0 4.954542 7.172612 4.519294 14 6 0 3.552136 6.930088 5.046562 15 6 0 2.440570 8.033175 4.940797 16 6 0 1.079879 7.561402 4.598076 17 6 0 0.133652 8.438860 4.214338 18 6 0 0.374103 9.858654 4.381699 19 6 0 1.662540 10.257995 4.341457 20 6 0 2.679105 9.399457 4.452157 21 6 0 3.098872 7.552763 6.298600 22 6 0 2.318469 6.883469 7.359222 23 6 0 1.041606 5.476930 8.864626 24 6 0 1.332584 6.725907 9.338969 25 6 0 0.939177 7.282745 10.647937 26 6 0 0.403122 6.470674 11.655039 27 6 0 0.027948 7.009333 12.875164 28 6 0 0.191190 8.379806 13.107582 29 6 0 0.732346 9.200530 12.112237 30 6 0 1.102010 8.651030 10.894632 31 6 0 -0.193650 8.942250 14.370993 32 1 0 4.213534 5.649984 0.389901 33 1 0 5.989113 8.831482 2.408589 34 1 0 0.850596 6.506724 4.674714 35 1 0 -0.454779 10.488630 4.699029 36 1 0 3.738327 8.328378 6.707349 37 1 0 0.478320 4.686873 9.339046 38 1 0 0.285313 5.404472 11.496250 39 1 0 -0.384918 6.373606 13.650015 40 1 0 0.859376 10.261577 12.294652 41 1 0 1.521677 9.280164 10.118928 42 1 0 5.338657 8.148576 4.802707 43 1 0 5.601551 6.395930 4.935100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201022 0.000000 3 F 5.966653 5.290481 0.000000 4 O 2.854464 4.936057 4.232107 0.000000 5 H 3.745013 5.109021 4.333843 0.977900 0.000000 6 N 7.611920 7.029593 4.033088 4.814724 4.103871 7 N 5.595909 6.010789 4.018031 2.742556 1.924270 8 N 5.649560 6.200031 2.980575 2.947868 2.506848 9 N 2.566347 5.584949 5.317314 4.210810 5.164205 10 N 9.356014 11.597852 12.224694 11.763600 12.729023 11 C 6.848336 6.524507 4.474567 4.012537 3.153005 12 C 6.916844 6.805716 3.011915 4.247652 3.755415 13 C 4.689754 6.146924 2.790626 2.416791 2.488862 14 C 3.361559 4.917210 2.991580 1.376442 1.906190 15 C 3.715064 3.693701 2.421497 2.487966 2.935738 16 C 3.599917 2.338396 3.604960 2.809808 3.156761 17 C 4.695713 1.342226 3.992589 4.137899 4.382089 18 C 5.603891 2.405558 3.562679 5.052257 5.334641 19 C 5.807719 3.582649 2.341822 4.867298 5.124427 20 C 5.119110 4.061769 1.350629 3.805147 4.063257 21 C 2.869023 4.863582 3.256426 2.400542 3.206590 22 C 1.742666 5.001748 4.671544 2.913128 3.869966 23 C 1.714717 5.983923 7.059607 4.523082 5.441083 24 C 2.543111 6.105964 6.639591 4.952186 5.916472 25 C 3.989783 7.096789 7.678198 6.408662 7.374821 26 C 4.706868 8.059153 9.024345 7.374211 8.331595 27 C 6.082050 9.111260 10.059334 8.708557 9.671151 28 C 6.767721 9.313480 9.930229 9.180099 10.146272 29 C 6.299605 8.505017 8.730549 8.433375 9.386104 30 C 4.982861 7.368657 7.522582 7.048313 8.000129 31 C 8.198840 10.559228 11.183007 10.608367 11.574141 32 H 7.360151 6.791933 5.438352 4.591507 3.647642 33 H 7.421957 7.288268 2.757636 4.939302 4.599963 34 H 3.023066 2.592367 4.481786 2.430646 2.781921 35 H 6.223118 2.674104 4.491863 6.022680 6.354238 36 H 3.735016 5.607328 3.046015 3.327529 4.058109 37 H 2.446598 6.580431 8.095897 5.294291 6.157839 38 H 4.434277 8.161826 9.376238 7.229177 8.159206 39 H 6.779644 9.923163 11.079826 9.500619 10.453335 40 H 7.123277 8.914876 8.858470 9.049720 9.981885 41 H 4.918315 6.873488 6.585816 6.600807 7.521222 42 H 5.276682 6.504897 2.261502 3.352536 3.523521 43 H 4.703488 6.975539 3.834484 2.600443 2.705155 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354679 0.000000 9 N 8.185732 6.622389 6.151589 0.000000 10 N 15.683310 14.239292 13.681929 7.618351 0.000000 11 C 1.354596 1.321116 2.090492 7.815112 15.415072 12 C 1.322301 2.200080 1.340816 7.197107 14.605391 13 C 3.609925 2.432665 1.452857 4.910637 12.367708 14 C 4.481513 2.872437 2.438884 3.779967 11.382654 15 C 4.929221 3.741290 3.288781 3.587600 10.943357 16 C 5.553516 4.228420 4.209030 3.992826 11.062695 17 C 6.158093 5.194265 5.153946 4.760703 11.236592 18 C 6.438817 5.870813 5.529525 5.005365 11.054843 19 C 5.688301 5.371824 4.760357 4.974317 11.293831 20 C 4.773336 4.274068 3.541535 4.482579 11.393567 21 C 5.782196 4.334911 3.762779 2.408299 9.953457 22 C 7.086914 5.395311 5.048080 1.301417 8.877357 23 C 9.194624 7.255796 7.183828 2.306761 7.768975 24 C 9.303116 7.567964 7.258058 1.376907 6.866134 25 C 10.630408 8.981438 8.587114 2.459075 5.390405 26 C 11.808287 10.040075 9.744798 3.736844 4.831879 27 C 13.042192 11.342397 10.981895 4.876308 3.509264 28 C 13.216858 11.692516 11.194063 5.074427 2.595252 29 C 12.183998 10.806035 10.209704 4.228685 3.510612 30 C 10.857539 9.432654 8.869875 2.845156 4.833405 31 C 14.575517 13.098807 12.564735 6.476459 1.159755 32 H 2.150321 2.100299 3.131171 8.566751 16.166470 33 H 2.149884 3.228152 2.129233 7.344516 14.527673 34 H 5.853200 4.203195 4.460216 4.106117 11.182280 35 H 7.479688 6.953264 6.611693 5.421445 10.748593 36 H 6.033218 4.881988 4.038737 2.569394 9.724403 37 H 10.054820 8.033804 8.076878 3.349518 7.731836 38 H 11.850953 9.952668 9.787204 4.090802 5.633325 39 H 13.952024 12.179344 11.880541 5.838948 3.490690 40 H 12.500492 11.281381 10.589243 4.861733 3.493136 41 H 10.081114 8.808350 8.150760 2.477890 5.650069 42 H 3.933009 3.307389 2.068199 4.962148 12.158585 43 H 4.154896 2.792870 2.084976 5.128237 12.475242 11 12 13 14 15 11 C 0.000000 12 C 2.091916 0.000000 13 C 3.480926 2.537594 0.000000 14 C 4.057805 3.615139 1.517752 0.000000 15 C 4.665125 4.126079 2.690407 1.569575 0.000000 16 C 5.054354 5.045618 3.894917 2.590705 1.480374 17 C 5.792066 5.752521 4.993732 3.828187 2.452385 18 C 6.371389 5.898922 5.311702 4.372463 2.813405 19 C 5.845665 4.983853 4.515362 3.891363 2.431946 20 C 4.893568 3.915304 3.184487 2.685755 1.470508 21 C 5.480913 4.795791 2.598837 1.469956 1.583599 22 C 6.613142 6.179070 3.885574 2.621547 2.680581 23 C 8.507387 8.409093 6.088376 4.795002 4.887528 24 C 8.799009 8.383118 6.045444 4.836617 4.720222 25 C 10.198404 9.654527 7.327725 6.190907 5.948846 26 C 11.285723 10.871160 8.492761 7.334802 7.188438 27 C 12.577081 12.064235 9.701472 8.585639 8.356026 28 C 12.885309 12.174733 9.894723 8.853118 8.477986 29 C 11.953528 11.108892 8.921445 7.939137 7.463933 30 C 10.589491 9.805595 7.594252 6.569984 6.133648 31 C 14.281629 13.511550 11.255731 10.248157 9.833317 32 H 1.080193 3.135938 4.463112 4.874485 5.434488 33 H 3.149948 1.079563 2.877023 4.063626 4.431876 34 H 5.117952 5.456191 4.160521 2.759678 2.220106 35 H 7.433681 6.950219 6.347365 5.370230 3.804045 36 H 5.954836 4.895089 2.757274 2.179013 2.211792 37 H 9.280660 9.332879 7.031748 5.736356 5.864534 38 H 11.217908 10.982636 8.579390 7.389053 7.384387 39 H 13.429648 12.999794 10.607465 9.477841 9.305269 40 H 12.378379 11.390184 9.314950 8.419298 7.845070 41 H 9.912728 9.000491 6.897989 5.947649 5.404849 42 H 4.145198 2.666202 1.086451 2.176198 2.903669 43 H 3.903791 3.175364 1.093046 2.120814 3.559833 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770732 2.379687 1.349505 0.000000 20 C 2.440750 2.731050 2.351353 1.335195 0.000000 21 C 2.639733 3.731199 4.051668 3.634796 2.644964 22 C 3.101230 4.133154 4.636585 4.574338 3.861513 23 C 4.748678 5.587718 6.304102 6.610839 6.126786 24 C 4.820579 5.534753 5.941996 6.128592 5.730787 25 C 6.057910 6.586097 6.798555 7.010496 6.774622 26 C 7.172755 7.701325 8.023760 8.331771 8.101813 27 C 8.361909 8.778646 8.965344 9.276305 9.148134 28 C 8.594839 8.893627 8.852202 9.085011 9.063432 29 C 7.698710 7.957097 7.766768 7.897374 7.906091 30 C 6.390180 6.753448 6.663820 6.770571 6.674793 31 C 9.951810 10.174388 10.047294 10.284367 10.336588 32 H 5.584089 6.248967 6.956191 6.584537 5.737155 33 H 5.523362 6.140138 6.039585 4.948752 3.931274 34 H 1.082030 2.111659 3.398284 3.852576 3.429413 35 H 3.306665 2.186947 1.088400 2.159651 3.326932 36 H 3.479171 4.384175 4.366738 3.691850 2.712020 37 H 5.576880 6.360726 7.164738 7.577313 7.136777 38 H 7.271072 7.890295 8.394310 8.754684 8.444488 39 H 9.246301 9.672962 9.930929 10.292221 10.156013 40 H 8.159464 8.315074 7.938052 7.993647 8.096876 41 H 5.799064 6.123610 5.879403 5.861328 5.784995 42 H 4.303933 5.246191 5.267676 4.263360 2.959866 43 H 4.681605 5.881410 6.294674 5.548312 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889206 2.423834 0.000000 24 C 3.612106 2.217249 1.367337 0.000000 25 C 4.863531 3.588525 2.540011 1.475884 0.000000 26 C 6.093392 4.721545 3.030113 2.508629 1.400381 27 C 7.278536 5.973938 4.411368 3.779825 2.421906 28 C 7.449890 6.309357 5.210813 4.270903 2.795153 29 C 6.489527 5.520480 4.950536 3.764978 2.421746 30 C 5.130026 4.135597 3.768219 2.485830 1.399849 31 C 8.828075 7.727499 6.622263 5.706385 4.230650 32 H 6.306803 7.326950 9.050528 9.462732 10.891034 33 H 5.012065 6.463525 8.798367 8.610858 9.787098 34 H 2.964110 3.082722 4.318834 4.694213 6.024073 35 H 4.879179 5.269224 6.686442 6.235528 6.900023 36 H 1.085153 2.128074 4.478494 3.909084 4.945384 37 H 4.932032 3.482942 1.080072 2.210753 2.943490 38 H 6.288627 4.841090 2.739100 2.738033 2.162194 39 H 8.220128 6.866027 5.073356 4.653928 3.404737 40 H 6.950227 6.156218 5.889917 4.632596 3.404626 41 H 4.479551 3.740989 4.033402 2.677372 2.146821 42 H 2.758500 4.154252 6.488569 6.216935 7.366940 43 H 3.075840 4.110072 6.089239 6.142233 7.427023 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424784 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721374 32 H 11.920407 13.238155 13.615087 12.733350 11.359456 33 H 11.057736 12.182155 12.177371 11.042218 9.794348 34 H 6.994746 8.256921 8.663517 7.911215 6.583968 35 H 8.078740 8.898748 8.692996 7.617356 6.647245 36 H 6.249343 7.317700 7.317637 6.245750 4.958590 37 H 2.924281 4.254502 5.284133 5.303604 4.303879 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406544 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871012 3.393065 2.145382 1.083350 42 H 8.609838 9.729649 9.773476 8.703674 7.437284 43 H 8.496283 9.720387 9.999862 9.115165 7.800472 31 32 33 34 35 31 C 0.000000 32 H 15.024421 0.000000 33 H 13.466177 4.165298 0.000000 34 H 10.051869 5.513889 6.078172 0.000000 35 H 9.798284 7.985877 7.036761 4.190486 0.000000 36 H 8.635318 6.878209 4.878369 3.973540 5.126615 37 H 6.624218 9.745081 9.776393 5.020602 7.487378 38 H 4.583604 11.783131 11.263361 6.933099 8.520482 39 H 2.674758 14.053470 13.154432 9.060918 9.851825 40 H 2.675944 13.200010 11.229141 8.494849 7.711812 41 H 4.597454 10.727455 8.922367 6.146689 5.894241 42 H 11.080994 5.194394 2.573179 4.780664 6.249041 43 H 11.362401 4.810599 3.530634 4.759375 7.313349 36 37 38 39 40 36 H 0.000000 37 H 5.551039 0.000000 38 H 6.588331 2.281606 0.000000 39 H 8.308002 4.709002 2.455022 0.000000 40 H 6.575985 6.321245 4.955650 4.301348 0.000000 41 H 4.178314 4.774425 4.294951 4.954973 2.477012 42 H 2.494202 7.495642 8.824393 10.685724 8.980978 43 H 3.216648 6.968724 8.502591 10.572987 9.570499 41 42 43 41 H 0.000000 42 H 6.641690 0.000000 43 H 7.199740 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248765 0.0642522 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8928126974 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8586955700 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000037 0.000033 -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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1664. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1805 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1664. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1780 1319. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 4 cycles NFock= 4 Conv=0.86D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001527 -0.000000372 0.000000096 2 9 -0.000000258 -0.000002311 -0.000000099 3 9 -0.000001184 0.000001014 -0.000000100 4 8 0.000001431 0.000000625 0.000000112 5 1 0.000001504 0.000000691 0.000000125 6 7 0.000000370 0.000002003 0.000000055 7 7 0.000000967 0.000001164 0.000000261 8 7 0.000000565 0.000001688 -0.000000177 9 7 0.000000085 -0.000000027 0.000000035 10 7 -0.000001464 -0.000001420 -0.000000134 11 6 0.000001192 0.000001472 0.000000386 12 6 -0.000000080 0.000001817 -0.000000052 13 6 0.000000182 0.000001775 0.000000125 14 6 0.000000404 0.000000585 0.000000200 15 6 -0.000000198 0.000000195 0.000000021 16 6 0.000000009 -0.000000850 -0.000000040 17 6 -0.000000284 -0.000001467 -0.000000098 18 6 -0.000001379 -0.000001255 -0.000000184 19 6 -0.000001908 -0.000000225 -0.000000144 20 6 -0.000001144 0.000000009 0.000000052 21 6 0.000000140 0.000000616 -0.000000004 22 6 0.000000322 0.000000140 0.000000081 23 6 0.000001320 -0.000000651 -0.000000032 24 6 0.000000540 -0.000000395 -0.000000023 25 6 0.000000029 -0.000000611 -0.000000028 26 6 0.000000589 -0.000000983 -0.000000029 27 6 0.000000151 -0.000001044 0.000000005 28 6 -0.000000718 -0.000001088 -0.000000101 29 6 -0.000001235 -0.000000715 0.000000015 30 6 -0.000000838 -0.000000598 -0.000000117 31 6 -0.000001113 -0.000001224 -0.000000206 32 1 0.000001483 0.000001095 0.000000165 33 1 -0.000000676 0.000002259 0.000000052 34 1 0.000000817 -0.000000945 -0.000000012 35 1 -0.000001814 -0.000001856 -0.000000243 36 1 -0.000000508 0.000001049 0.000000009 37 1 0.000001833 -0.000001000 0.000000065 38 1 0.000001275 -0.000001036 0.000000012 39 1 0.000000555 -0.000001376 -0.000000050 40 1 -0.000001894 -0.000000665 -0.000000137 41 1 -0.000001162 -0.000000294 -0.000000100 42 1 -0.000000304 0.000002053 0.000000065 43 1 0.000000872 0.000002161 0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002311 RMS 0.000000917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000068 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 23 33 44 113 DE= 3.14D-11 DEPred=-3.39D-11 R=-9.27D-01 Trust test=-9.27D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00135 0.00206 0.00284 0.00426 0.00859 Eigenvalues --- 0.01065 0.01325 0.01490 0.01594 0.01690 Eigenvalues --- 0.01837 0.01880 0.01954 0.02008 0.02042 Eigenvalues --- 0.02098 0.02132 0.02146 0.02155 0.02169 Eigenvalues --- 0.02200 0.02214 0.02224 0.02269 0.02425 Eigenvalues --- 0.02442 0.02524 0.02538 0.02586 0.02615 Eigenvalues --- 0.02838 0.03511 0.04223 0.05087 0.05418 Eigenvalues --- 0.05707 0.05886 0.06503 0.06901 0.07142 Eigenvalues --- 0.07423 0.08179 0.09245 0.10074 0.12005 Eigenvalues --- 0.12662 0.14215 0.15540 0.15784 0.15882 Eigenvalues --- 0.15927 0.15973 0.16002 0.16008 0.16134 Eigenvalues --- 0.16548 0.17371 0.18286 0.19393 0.20418 Eigenvalues --- 0.21973 0.22311 0.22903 0.23195 0.23795 Eigenvalues --- 0.23882 0.24207 0.24458 0.24781 0.24924 Eigenvalues --- 0.25072 0.25238 0.25934 0.26735 0.27757 Eigenvalues --- 0.29618 0.30186 0.30664 0.31318 0.32138 Eigenvalues --- 0.33204 0.34134 0.34437 0.34877 0.34965 Eigenvalues --- 0.35054 0.35284 0.35311 0.35394 0.35435 Eigenvalues --- 0.35445 0.35494 0.35573 0.35688 0.35804 Eigenvalues --- 0.36155 0.36303 0.36704 0.40324 0.42232 Eigenvalues --- 0.42534 0.43893 0.44922 0.45834 0.46594 Eigenvalues --- 0.46679 0.48050 0.48108 0.49234 0.49561 Eigenvalues --- 0.50661 0.50814 0.51501 0.52309 0.53924 Eigenvalues --- 0.54335 0.56311 0.57022 0.58080 0.60129 Eigenvalues --- 0.64039 0.68374 1.28564 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-8.55980870D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40446 0.59554 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006916 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 -0.00000 -0.00000 3.29316 R2 3.24035 -0.00000 -0.00000 0.00000 0.00000 3.24035 R3 2.53644 0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 0.00000 -0.00000 0.00000 0.00000 2.55232 R5 1.84796 -0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 -0.00000 -0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 0.00000 0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 -0.00000 -0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 -0.00000 -0.00000 0.00000 0.00000 2.55997 R10 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 0.00000 -0.00000 0.00000 0.00000 2.53378 R12 2.74550 0.00000 0.00000 -0.00000 0.00000 2.74550 R13 2.45932 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0.00000 0.00000 2.52316 R32 2.79137 0.00000 -0.00000 -0.00000 -0.00000 2.79137 R33 2.05064 -0.00000 -0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04104 -0.00000 -0.00000 0.00000 0.00000 2.04104 R36 2.78902 0.00000 0.00000 0.00000 0.00000 2.78902 R37 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R38 2.64533 -0.00000 -0.00000 0.00000 0.00000 2.64533 R39 2.61822 0.00000 -0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 -0.00000 -0.00000 0.00000 -0.00000 2.04918 R41 2.64485 -0.00000 -0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 -0.00000 0.00000 -0.00000 0.00000 2.04842 R43 2.64369 -0.00000 -0.00000 -0.00000 -0.00000 2.64369 R44 2.71270 -0.00000 -0.00000 -0.00000 -0.00000 2.71269 R45 2.61927 0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04862 -0.00000 -0.00000 0.00000 -0.00000 2.04862 R47 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.55370 -0.00000 -0.00000 0.00000 0.00000 1.55370 A2 1.86579 -0.00000 -0.00000 0.00000 -0.00000 1.86579 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-0.00000 -0.00000 -0.00000 -0.00001 0.02199 D91 0.00888 0.00000 -0.00000 -0.00000 -0.00000 0.00888 D92 -3.12012 -0.00000 -0.00000 -0.00000 -0.00000 -3.12012 D93 3.13415 0.00000 0.00000 0.00001 0.00001 3.13416 D94 -0.00644 -0.00000 0.00000 0.00000 0.00000 -0.00643 D95 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D96 3.13567 -0.00000 0.00000 0.00000 0.00000 3.13567 D97 -0.00477 -0.00000 -0.00000 0.00000 0.00000 -0.00477 D98 -3.14008 -0.00000 -0.00000 0.00000 0.00000 -3.14008 D99 3.12442 -0.00000 0.00000 -0.00000 0.00000 3.12443 D100 -0.01088 -0.00000 0.00000 -0.00000 0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D104 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D105 0.00330 0.00000 0.00000 -0.00000 -0.00000 0.00330 D106 -3.14002 0.00000 0.00000 -0.00000 0.00000 -3.14002 D107 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14145 D108 -0.00186 0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00092 -0.00000 -0.00000 -0.00000 -0.00000 0.00091 D110 3.14149 0.00000 -0.00000 0.00000 0.00000 3.14150 D111 -3.13895 -0.00000 -0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 -0.00000 0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000318 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-3.446403D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695238 5.257341 7.294675 2 9 0 -1.100803 8.022656 3.890929 3 9 0 3.912794 9.708395 3.997510 4 8 0 3.114895 5.640139 4.848037 5 1 0 3.295276 5.419605 3.912561 6 7 0 5.250495 7.453933 0.932567 7 7 0 4.383872 6.031043 2.448344 8 7 0 4.972036 7.081502 3.069435 9 7 0 2.056571 7.510319 8.469264 10 7 0 -0.504526 9.396243 15.391931 11 6 0 4.574727 6.304185 1.169941 12 6 0 5.477650 7.916559 2.150292 13 6 0 4.954534 7.172638 4.519325 14 6 0 3.552123 6.930103 5.046574 15 6 0 2.440542 8.033176 4.940778 16 6 0 1.079870 7.561377 4.598022 17 6 0 0.133643 8.438813 4.214234 18 6 0 0.374064 9.858613 4.381577 19 6 0 1.662496 10.257978 4.341378 20 6 0 2.679070 9.399455 4.452130 21 6 0 3.098827 7.552785 6.298596 22 6 0 2.318420 6.883491 7.359216 23 6 0 1.041536 5.476961 8.864609 24 6 0 1.332547 6.725924 9.338968 25 6 0 0.939168 7.282751 10.647949 26 6 0 0.403072 6.470684 11.655032 27 6 0 0.027932 7.009333 12.875172 28 6 0 0.191252 8.379790 13.107626 29 6 0 0.732449 9.200509 12.112299 30 6 0 1.102077 8.651020 10.894679 31 6 0 -0.193548 8.942222 14.371053 32 1 0 4.213614 5.649962 0.389936 33 1 0 5.989093 8.831517 2.408620 34 1 0 0.850600 6.506697 4.674671 35 1 0 -0.454842 10.488582 4.698861 36 1 0 3.738264 8.328413 6.707348 37 1 0 0.478239 4.686907 9.339023 38 1 0 0.285201 5.404493 11.496216 39 1 0 -0.384967 6.373608 13.650008 40 1 0 0.859541 10.261544 12.294742 41 1 0 1.521777 9.280152 10.118990 42 1 0 5.338635 8.148609 4.802737 43 1 0 5.601545 6.395966 4.935147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200990 0.000000 3 F 5.966635 5.290485 0.000000 4 O 2.854470 4.936046 4.232109 0.000000 5 H 3.745016 5.108997 4.333851 0.977900 0.000000 6 N 7.611917 7.029533 4.033103 4.814721 4.103868 7 N 5.595917 6.010759 4.018052 2.742559 1.924273 8 N 5.649568 6.200000 2.980585 2.947868 2.506848 9 N 2.566346 5.585038 5.317301 4.210809 5.164206 10 N 9.356016 11.598074 12.224688 11.763598 12.729025 11 C 6.848336 6.524459 4.474589 4.012537 3.153005 12 C 6.916845 6.805668 3.011920 4.247649 3.755412 13 C 4.689770 6.146911 2.790623 2.416791 2.488861 14 C 3.361564 4.917205 2.991576 1.376441 1.906190 15 C 3.715046 3.693700 2.421495 2.487967 2.935737 16 C 3.599888 2.338396 3.604964 2.809802 3.156750 17 C 4.695685 1.342226 3.992592 4.137891 4.382071 18 C 5.603868 2.405557 3.562679 5.052253 5.334627 19 C 5.807702 3.582651 2.341821 4.867299 5.124422 20 C 5.119091 4.061769 1.350629 3.805147 4.063256 21 C 2.869024 4.863593 3.256409 2.400540 3.206589 22 C 1.742666 5.001779 4.671529 2.913128 3.869967 23 C 1.714717 5.983952 7.059591 4.523085 5.441087 24 C 2.543111 6.106049 6.639578 4.952187 5.916474 25 C 3.989784 7.096920 7.678187 6.408662 7.374823 26 C 4.706868 8.059253 9.024333 7.374210 8.331595 27 C 6.082050 9.111394 10.059323 8.708555 9.671152 28 C 6.767722 9.313670 9.930221 9.180097 10.146275 29 C 6.299607 8.505239 8.730542 8.433374 9.386109 30 C 4.982863 7.368856 7.522574 7.048313 8.000134 31 C 8.198841 10.559437 11.183000 10.608364 11.574143 32 H 7.360149 6.791882 5.438379 4.591508 3.647643 33 H 7.421958 7.288218 2.757626 4.939298 4.599960 34 H 3.023032 2.592365 4.481791 2.430640 2.781910 35 H 6.223100 2.674100 4.491862 6.022679 6.354225 36 H 3.735023 5.607341 3.045986 3.327528 4.058108 37 H 2.446598 6.580450 8.095880 5.294296 6.157844 38 H 4.434276 8.161873 9.376226 7.229176 8.159204 39 H 6.779644 9.923276 11.079814 9.500616 10.453334 40 H 7.123280 8.915136 8.858465 9.049720 9.981891 41 H 4.918318 6.873715 6.585809 6.600808 7.521229 42 H 5.276696 6.504892 2.261492 3.352535 3.523520 43 H 4.703517 6.975527 3.834479 2.600441 2.705151 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354679 0.000000 9 N 8.185727 6.622391 6.151583 0.000000 10 N 15.683305 14.239292 13.681910 7.618349 0.000000 11 C 1.354596 1.321116 2.090491 7.815113 15.415078 12 C 1.322300 2.200081 1.340816 7.197097 14.605372 13 C 3.609925 2.432665 1.452857 4.910624 12.367672 14 C 4.481509 2.872440 2.438884 3.779965 11.382647 15 C 4.929210 3.741295 3.288780 3.587622 10.943399 16 C 5.553487 4.228412 4.209016 3.992877 11.062798 17 C 6.158043 5.194243 5.153922 4.760781 11.236763 18 C 6.438768 5.870795 5.529504 5.005447 11.055026 19 C 5.688268 5.371819 4.760346 4.974371 11.293949 20 C 4.773323 4.274074 3.541532 4.482600 11.393618 21 C 5.782190 4.334914 3.762779 2.408298 9.953453 22 C 7.086909 5.395314 5.048080 1.301417 8.877356 23 C 9.194621 7.255803 7.183831 2.306760 7.768977 24 C 9.303112 7.567968 7.258055 1.376907 6.866134 25 C 10.630404 8.981440 8.587107 2.459074 5.390405 26 C 11.808283 10.040077 9.744794 3.736846 4.831878 27 C 13.042188 11.342398 10.981888 4.876309 3.509263 28 C 13.216854 11.692517 11.194049 5.074426 2.595252 29 C 12.183993 10.806037 10.209686 4.228682 3.510613 30 C 10.857535 9.432657 8.869860 2.845153 4.833405 31 C 14.575511 13.098806 12.564718 6.476457 1.159755 32 H 2.150321 2.100299 3.131170 8.566756 16.166488 33 H 2.149883 3.228152 2.129233 7.344501 14.527642 34 H 5.853177 4.203188 4.460204 4.106162 11.182375 35 H 7.479634 6.953245 6.611674 5.421548 10.748834 36 H 6.033212 4.881990 4.038736 2.569381 9.724377 37 H 10.054818 8.033811 8.076883 3.349518 7.731841 38 H 11.850951 9.952670 9.787207 4.090806 5.633324 39 H 13.952019 12.179345 11.880536 5.838949 3.490689 40 H 12.500487 11.281383 10.589220 4.861728 3.493137 41 H 10.081110 8.808354 8.150741 2.477884 5.650070 42 H 3.933009 3.307389 2.068200 4.962134 12.158542 43 H 4.154899 2.792864 2.084975 5.128216 12.475179 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537594 0.000000 14 C 4.057805 3.615134 1.517752 0.000000 15 C 4.665123 4.126067 2.690410 1.569578 0.000000 16 C 5.054335 5.045593 3.894911 2.590702 1.480373 17 C 5.792028 5.752479 4.993723 3.828185 2.452384 18 C 6.371353 5.898881 5.311698 4.372465 2.813406 19 C 5.845646 4.983823 4.515362 3.891367 2.431949 20 C 4.893566 3.915289 3.184488 2.685756 1.470507 21 C 5.480911 4.795785 2.598839 1.469955 1.583599 22 C 6.613142 6.179065 3.885574 2.621547 2.680584 23 C 8.507389 8.409090 6.088380 4.795004 4.887526 24 C 8.799011 8.383111 6.045436 4.836616 4.720237 25 C 10.198408 9.654517 7.327709 6.190904 5.948871 26 C 11.285724 10.871153 8.492753 7.334801 7.188455 27 C 12.577083 12.064225 9.701456 8.585636 8.356049 28 C 12.885314 12.174717 9.894695 8.853113 8.478022 29 C 11.953536 11.108872 8.921408 7.939130 7.463978 30 C 10.589498 9.805578 7.594219 6.569978 6.133690 31 C 14.281634 13.511531 11.255697 10.248151 9.833356 32 H 1.080193 3.135937 4.463112 4.874486 5.434488 33 H 3.149947 1.079563 2.877024 4.063619 4.431860 34 H 5.117936 5.456170 4.160515 2.759676 2.220105 35 H 7.433641 6.950177 6.347366 5.370236 3.804049 36 H 5.954834 4.895083 2.757276 2.179011 2.211791 37 H 9.280663 9.332878 7.031754 5.736358 5.864530 38 H 11.217907 10.982636 8.579395 7.389056 7.384392 39 H 13.429649 12.999786 10.607454 9.477839 9.305287 40 H 12.378389 11.390160 9.314903 8.419290 7.845125 41 H 9.912738 9.000470 6.897947 5.947641 5.404901 42 H 4.145198 2.666202 1.086450 2.176198 2.903674 43 H 3.903788 3.175369 1.093046 2.120814 3.559836 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770736 2.379688 1.349506 0.000000 20 C 2.440750 2.731049 2.351352 1.335196 0.000000 21 C 2.639737 3.731210 4.051683 3.634806 2.644962 22 C 3.101246 4.133181 4.636615 4.574356 3.861514 23 C 4.748687 5.587739 6.304124 6.610850 6.126782 24 C 4.820622 5.534822 5.942067 6.128636 5.730801 25 C 6.057974 6.586201 6.798664 7.010565 6.774649 26 C 7.172800 7.701402 8.023843 8.331823 8.101831 27 C 8.361970 8.778749 8.965454 9.276375 9.148161 28 C 8.594929 8.893774 8.852359 9.085111 9.063474 29 C 7.698819 7.957273 7.766956 7.897496 7.906143 30 C 6.390281 6.753609 6.663991 6.770681 6.674840 31 C 9.951907 10.174549 10.047467 10.284478 10.336635 32 H 5.584071 6.248929 6.956155 6.584520 5.737155 33 H 5.523334 6.140094 6.039540 4.948716 3.931252 34 H 1.082030 2.111658 3.398283 3.852579 3.429414 35 H 3.306666 2.186945 1.088400 2.159651 3.326932 36 H 3.479175 4.384187 4.366757 3.691862 2.712016 37 H 5.576883 6.360739 7.164751 7.577318 7.136770 38 H 7.271088 7.890331 8.394353 8.754711 8.444494 39 H 9.246350 9.673048 9.931022 10.292280 10.156034 40 H 8.159592 8.315280 7.938276 7.993794 8.096940 41 H 5.799185 6.123798 5.879606 5.861462 5.785055 42 H 4.303932 5.246188 5.267680 4.263365 2.959869 43 H 4.681600 5.881402 6.294674 5.548315 4.218425 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889206 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863529 3.588525 2.540011 1.475885 0.000000 26 C 6.093394 4.721547 3.030112 2.508630 1.400381 27 C 7.278536 5.973939 4.411368 3.779825 2.421906 28 C 7.449887 6.309356 5.210815 4.270903 2.795154 29 C 6.489522 5.520478 4.950540 3.764978 2.421746 30 C 5.130020 4.135595 3.768223 2.485830 1.399849 31 C 8.828071 7.727498 6.622265 5.706385 4.230650 32 H 6.306802 7.326952 9.050531 9.462739 10.891044 33 H 5.012056 6.463516 8.798362 8.610846 9.787082 34 H 2.964112 3.082734 4.318842 4.694252 6.024131 35 H 4.879203 5.269264 6.686476 6.235619 6.900165 36 H 1.085153 2.128072 4.478494 3.909076 4.945370 37 H 4.932032 3.482942 1.080072 2.210753 2.943492 38 H 6.288633 4.841093 2.739096 2.738034 2.162194 39 H 8.220130 6.866029 5.073355 4.653928 3.404737 40 H 6.950219 6.156216 5.889921 4.632596 3.404626 41 H 4.479542 3.740986 4.033406 2.677373 2.146821 42 H 2.758503 4.154251 6.488573 6.216926 7.366921 43 H 3.075844 4.110073 6.089247 6.142219 7.426995 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720380 2.454134 1.435496 2.454822 3.721374 32 H 11.920412 13.238163 13.615102 12.733370 11.359474 33 H 11.057726 12.182139 12.177346 11.042186 9.794320 34 H 6.994785 8.256976 8.663599 7.911315 6.584061 35 H 8.078852 8.898894 8.693203 7.617602 6.647465 36 H 6.249340 7.317691 7.317616 6.245717 4.958558 37 H 2.924279 4.254502 5.284138 5.303611 4.303886 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871012 3.393065 2.145382 1.083350 42 H 8.609829 9.729631 9.773442 8.703628 7.437243 43 H 8.496267 9.720359 9.999812 9.115101 7.800416 31 32 33 34 35 31 C 0.000000 32 H 15.024437 0.000000 33 H 13.466147 4.165298 0.000000 34 H 10.051958 5.513875 6.078149 0.000000 35 H 9.798511 7.985835 7.036715 4.190485 0.000000 36 H 8.635294 6.878209 4.878361 3.973541 5.126645 37 H 6.624223 9.745084 9.776390 5.020604 7.487401 38 H 4.583604 11.783130 11.263360 6.933109 8.520543 39 H 2.674757 14.053474 13.154420 9.060961 9.851951 40 H 2.675944 13.200035 11.229101 8.494966 7.712105 41 H 4.597454 10.727477 8.922331 6.146799 5.894500 42 H 11.080954 5.194394 2.573180 4.780663 6.249050 43 H 11.362344 4.810595 3.530643 4.759369 7.313355 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588339 2.281594 0.000000 39 H 8.307998 4.708999 2.455022 0.000000 40 H 6.575943 6.321253 4.955649 4.301348 0.000000 41 H 4.178268 4.774433 4.294951 4.954973 2.477011 42 H 2.494205 7.495647 8.824399 10.685712 8.980920 43 H 3.216654 6.968736 8.502597 10.572967 9.570420 41 42 43 41 H 0.000000 42 H 6.641637 0.000000 43 H 7.199671 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248740 0.0642518 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8910578292 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8569407460 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000019 0.000002 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2108. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2460 1722. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2108. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2060 1760. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 4 cycles NFock= 4 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 0.000001470 -0.000000413 0.000000146 2 9 -0.000000252 -0.000002350 -0.000000141 3 9 -0.000001444 0.000000988 0.000000010 4 8 0.000001384 0.000000480 -0.000000206 5 1 0.000001529 0.000000588 0.000000375 6 7 0.000000384 0.000001758 -0.000000107 7 7 0.000001007 0.000001388 0.000000090 8 7 0.000000552 0.000001693 0.000000107 9 7 -0.000000095 0.000000047 0.000000034 10 7 -0.000001512 -0.000001336 -0.000000157 11 6 0.000000947 0.000001221 0.000000230 12 6 -0.000000080 0.000001975 0.000000270 13 6 0.000000336 0.000001783 0.000000162 14 6 0.000000431 0.000000848 0.000000027 15 6 0.000000009 0.000000162 -0.000000081 16 6 -0.000000048 -0.000000649 -0.000000050 17 6 -0.000000429 -0.000001569 -0.000000057 18 6 -0.000001308 -0.000001150 -0.000000100 19 6 -0.000001566 -0.000000554 -0.000000140 20 6 -0.000001200 0.000000331 -0.000000167 21 6 0.000000048 0.000000608 0.000000111 22 6 0.000000552 0.000000102 0.000000013 23 6 0.000001437 -0.000000586 -0.000000005 24 6 0.000000475 -0.000000480 0.000000075 25 6 0.000000133 -0.000000536 -0.000000037 26 6 0.000000637 -0.000000992 -0.000000147 27 6 0.000000134 -0.000001093 0.000000111 28 6 -0.000000715 -0.000001144 -0.000000242 29 6 -0.000001236 -0.000000584 -0.000000069 30 6 -0.000000805 -0.000000737 -0.000000151 31 6 -0.000001140 -0.000001270 0.000000023 32 1 0.000001466 0.000001108 0.000000149 33 1 -0.000000629 0.000002342 0.000000128 34 1 0.000000777 -0.000001026 -0.000000040 35 1 -0.000001851 -0.000001830 -0.000000172 36 1 -0.000000511 0.000001036 0.000000023 37 1 0.000001855 -0.000001016 0.000000039 38 1 0.000001296 -0.000001028 0.000000053 39 1 0.000000595 -0.000001392 -0.000000047 40 1 -0.000001968 -0.000000648 -0.000000173 41 1 -0.000001241 -0.000000277 -0.000000098 42 1 -0.000000293 0.000002015 0.000000078 43 1 0.000000868 0.000002187 0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002350 RMS 0.000000921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000066 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 33 44 114 DE= -2.77D-11 DEPred=-3.45D-11 R= 8.05D-01 Trust test= 8.05D-01 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00196 0.00233 0.00296 0.00412 0.00875 Eigenvalues --- 0.01048 0.01300 0.01491 0.01591 0.01685 Eigenvalues --- 0.01841 0.01880 0.01949 0.02016 0.02043 Eigenvalues --- 0.02098 0.02131 0.02146 0.02155 0.02169 Eigenvalues --- 0.02200 0.02213 0.02222 0.02267 0.02423 Eigenvalues --- 0.02440 0.02509 0.02538 0.02571 0.02616 Eigenvalues --- 0.02811 0.03485 0.04088 0.05096 0.05437 Eigenvalues --- 0.05705 0.05866 0.06490 0.06904 0.07137 Eigenvalues --- 0.07377 0.08191 0.09213 0.10014 0.12017 Eigenvalues --- 0.12666 0.14154 0.15532 0.15783 0.15857 Eigenvalues --- 0.15917 0.15972 0.16002 0.16007 0.16122 Eigenvalues --- 0.16534 0.17376 0.18314 0.19377 0.20405 Eigenvalues --- 0.21971 0.22307 0.22898 0.23189 0.23795 Eigenvalues --- 0.23885 0.24195 0.24369 0.24751 0.24911 Eigenvalues --- 0.25074 0.25208 0.25929 0.26679 0.27749 Eigenvalues --- 0.29589 0.29863 0.30646 0.31016 0.32112 Eigenvalues --- 0.33190 0.33919 0.34343 0.34879 0.34961 Eigenvalues --- 0.35027 0.35260 0.35309 0.35388 0.35432 Eigenvalues --- 0.35442 0.35484 0.35578 0.35686 0.35787 Eigenvalues --- 0.36154 0.36261 0.36654 0.40239 0.42220 Eigenvalues --- 0.42539 0.43906 0.44609 0.45840 0.46387 Eigenvalues --- 0.46601 0.47841 0.48050 0.49147 0.49452 Eigenvalues --- 0.50421 0.50674 0.51468 0.52286 0.53901 Eigenvalues --- 0.54272 0.56289 0.57077 0.58063 0.60055 Eigenvalues --- 0.64064 0.68180 1.28517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-8.80194329D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52289 0.47711 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003840 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24035 -0.00000 -0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 0.00000 -0.00000 0.00000 0.00000 2.53644 R4 2.55232 -0.00000 -0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 -0.00000 -0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 0.00000 0.00000 0.00000 0.00000 2.55982 R8 2.49879 0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 0.00000 -0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 -0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 -0.00000 -0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 -0.00000 -0.00000 0.00000 0.00000 2.74550 R13 2.45932 0.00000 0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R15 2.19162 0.00000 -0.00000 0.00000 0.00000 2.19162 R16 2.04127 -0.00000 0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 -0.00000 0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 -0.00000 -0.00000 0.00000 0.00000 2.06556 R21 2.96607 0.00000 -0.00000 -0.00000 -0.00001 2.96607 R22 2.77781 0.00000 0.00000 0.00000 0.00000 2.77781 R23 2.79750 0.00000 0.00000 0.00000 0.00000 2.79750 R24 2.77886 -0.00000 0.00000 0.00000 0.00000 2.77886 R25 2.99257 -0.00000 -0.00000 0.00000 -0.00000 2.99257 R26 2.54414 -0.00000 -0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R28 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R29 2.55020 -0.00000 -0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 0.00000 -0.00000 -0.00000 -0.00000 2.05678 R31 2.52316 -0.00000 -0.00000 -0.00000 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3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 0.00000 0.00000 -0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.392415D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695292 5.257318 7.294691 2 9 0 -1.100816 8.022677 3.891021 3 9 0 3.912790 9.708380 3.997476 4 8 0 3.114899 5.640132 4.848028 5 1 0 3.295260 5.419607 3.912546 6 7 0 5.250498 7.453935 0.932549 7 7 0 4.383827 6.031067 2.448319 8 7 0 4.972029 7.081501 3.069415 9 7 0 2.056588 7.510312 8.469262 10 7 0 -0.504605 9.396273 15.391884 11 6 0 4.574691 6.304209 1.169917 12 6 0 5.477671 7.916545 2.150278 13 6 0 4.954538 7.172629 4.519307 14 6 0 3.552131 6.930094 5.046566 15 6 0 2.440555 8.033169 4.940787 16 6 0 1.079872 7.561379 4.598055 17 6 0 0.133640 8.438824 4.214300 18 6 0 0.374074 9.858622 4.381652 19 6 0 1.662507 10.257977 4.341421 20 6 0 2.679080 9.399449 4.452138 21 6 0 3.098852 7.552772 6.298597 22 6 0 2.318450 6.883478 7.359220 23 6 0 1.041582 5.476941 8.864622 24 6 0 1.332572 6.725913 9.338970 25 6 0 0.939175 7.282748 10.647943 26 6 0 0.403079 6.470685 11.655028 27 6 0 0.027918 7.009342 12.875159 28 6 0 0.191217 8.379804 13.107600 29 6 0 0.732415 9.200520 12.112271 30 6 0 1.102064 8.651022 10.894660 31 6 0 -0.193607 8.942244 14.371016 32 1 0 4.213554 5.650004 0.389909 33 1 0 5.989146 8.831484 2.408611 34 1 0 0.850600 6.506699 4.674698 35 1 0 -0.454819 10.488592 4.698967 36 1 0 3.738296 8.328397 6.707346 37 1 0 0.478295 4.686884 9.339040 38 1 0 0.285222 5.404491 11.496222 39 1 0 -0.384982 6.373620 13.649996 40 1 0 0.859490 10.261558 12.294703 41 1 0 1.521763 9.280151 10.118969 42 1 0 5.338643 8.148598 4.802720 43 1 0 5.601551 6.395953 4.935120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201000 0.000000 3 F 5.966648 5.290480 0.000000 4 O 2.854468 4.936055 4.232105 0.000000 5 H 3.745015 5.109004 4.333836 0.977900 0.000000 6 N 7.611930 7.029596 4.033084 4.814732 4.103880 7 N 5.595912 6.010758 4.018009 2.742555 1.924272 8 N 5.649567 6.200024 2.980567 2.947870 2.506854 9 N 2.566346 5.584981 5.317317 4.210811 5.164205 10 N 9.356016 11.597934 12.224702 11.763601 12.729024 11 C 6.848341 6.524486 4.474548 4.012542 3.153011 12 C 6.916854 6.805729 3.011920 4.247659 3.755424 13 C 4.689761 6.146921 2.790624 2.416791 2.488865 14 C 3.361562 4.917208 2.991578 1.376442 1.906189 15 C 3.715055 3.693701 2.421496 2.487966 2.935730 16 C 3.599901 2.338396 3.604960 2.809806 3.156748 17 C 4.695694 1.342226 3.992588 4.137897 4.382073 18 C 5.603875 2.405559 3.562679 5.052256 5.334627 19 C 5.807708 3.582650 2.341822 4.867297 5.124416 20 C 5.119101 4.061769 1.350629 3.805146 4.063248 21 C 2.869024 4.863584 3.256424 2.400542 3.206589 22 C 1.742666 5.001756 4.671543 2.913130 3.869966 23 C 1.714717 5.983924 7.059605 4.523085 5.441085 24 C 2.543111 6.105990 6.639593 4.952188 5.916473 25 C 3.989784 7.096834 7.678202 6.408664 7.374822 26 C 4.706869 8.059168 9.024348 7.374214 8.331597 27 C 6.082051 9.111291 10.059338 8.708560 9.671153 28 C 6.767722 9.313550 9.930236 9.180100 10.146273 29 C 6.299607 8.505116 8.730556 8.433375 9.386105 30 C 4.982863 7.368748 7.522588 7.048313 8.000129 31 C 8.198841 10.559305 11.183014 10.608368 11.574142 32 H 7.360154 6.791899 5.438329 4.591510 3.647646 33 H 7.421969 7.288297 2.757661 4.939310 4.599973 34 H 3.023049 2.592366 4.481785 2.430645 2.781908 35 H 6.223102 2.674103 4.491863 6.022680 6.354224 36 H 3.735019 5.607330 3.046013 3.327530 4.058108 37 H 2.446597 6.580427 8.095893 5.294294 6.157841 38 H 4.434277 8.161806 9.376241 7.229182 8.159209 39 H 6.779644 9.923175 11.079829 9.500622 10.453337 40 H 7.123279 8.915002 8.858478 9.049719 9.981885 41 H 4.918317 6.873609 6.585823 6.600806 7.521222 42 H 5.276687 6.504897 2.261503 3.352535 3.523523 43 H 4.703502 6.975536 3.834483 2.600441 2.705160 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185736 6.622383 6.151586 0.000000 10 N 15.683312 14.239285 13.681920 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815111 15.415072 12 C 1.322301 2.200080 1.340816 7.197110 14.605388 13 C 3.609925 2.432666 1.452858 4.910630 12.367691 14 C 4.481518 2.872430 2.438885 3.779966 11.382651 15 C 4.929226 3.741272 3.288779 3.587610 10.943375 16 C 5.553522 4.228397 4.209027 3.992846 11.062737 17 C 6.158095 5.194234 5.153940 4.760731 11.236656 18 C 6.438816 5.870782 5.529517 5.005394 11.054911 19 C 5.688299 5.371795 4.760350 4.974337 11.293876 20 C 4.773335 4.274044 3.541528 4.482591 11.393590 21 C 5.782199 4.334903 3.762778 2.408299 9.953455 22 C 7.086920 5.395306 5.048081 1.301417 8.877357 23 C 9.194632 7.255797 7.183832 2.306760 7.768977 24 C 9.303122 7.567961 7.258058 1.376907 6.866135 25 C 10.630413 8.981434 8.587111 2.459074 5.390405 26 C 11.808295 10.040075 9.744801 3.736847 4.831878 27 C 13.042198 11.342396 10.981896 4.876310 3.509263 28 C 13.216861 11.692510 11.194056 5.074426 2.595252 29 C 12.183998 10.806026 10.209692 4.228682 3.510612 30 C 10.857540 9.432646 8.869863 2.845152 4.833406 31 C 14.575519 13.098800 12.564726 6.476459 1.159756 32 H 2.150321 2.100299 3.131170 8.566749 16.166472 33 H 2.149884 3.228152 2.129233 7.344522 14.527669 34 H 5.853208 4.203175 4.460214 4.106137 11.182320 35 H 7.479685 6.953232 6.611686 5.421480 10.748680 36 H 6.033218 4.881981 4.038735 2.569388 9.724391 37 H 10.054829 8.033806 8.076882 3.349518 7.731840 38 H 11.850965 9.952673 9.787215 4.090808 5.633324 39 H 13.952032 12.179345 11.880545 5.838950 3.490690 40 H 12.500490 11.281369 10.589225 4.861728 3.493136 41 H 10.081113 8.808338 8.150743 2.477883 5.650069 42 H 3.933008 3.307388 2.068199 4.962139 12.158562 43 H 4.154893 2.792879 2.084976 5.128227 12.475215 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057803 3.615146 1.517752 0.000000 15 C 4.665115 4.126090 2.690407 1.569575 0.000000 16 C 5.054341 5.045631 3.894915 2.590704 1.480374 17 C 5.792044 5.752532 4.993730 3.828186 2.452385 18 C 6.371364 5.898932 5.311700 4.372463 2.813406 19 C 5.845642 4.983862 4.515361 3.891364 2.431946 20 C 4.893550 3.915313 3.184486 2.685755 1.470507 21 C 5.480909 4.795796 2.598837 1.469956 1.583599 22 C 6.613142 6.179077 3.885573 2.621547 2.680582 23 C 8.507391 8.409100 6.088378 4.795003 4.887526 24 C 8.799011 8.383123 6.045440 4.836617 4.720229 25 C 10.198406 9.654530 7.327717 6.190906 5.948857 26 C 11.285726 10.871168 8.492764 7.334804 7.188443 27 C 12.577083 12.064240 9.701469 8.585640 8.356033 28 C 12.885309 12.174733 9.894709 8.853116 8.478002 29 C 11.953527 11.108886 8.921422 7.939132 7.463956 30 C 10.589490 9.805591 7.594230 6.569979 6.133670 31 C 14.281628 13.511547 11.255715 10.248154 9.833334 32 H 1.080193 3.135937 4.463113 4.874482 5.434473 33 H 3.149947 1.079563 2.877021 4.063636 4.431898 34 H 5.117944 5.456203 4.160519 2.759678 2.220106 35 H 7.433655 6.950229 6.347364 5.370231 3.804046 36 H 5.954830 4.895091 2.757274 2.179013 2.211792 37 H 9.280666 9.332887 7.031750 5.736357 5.864531 38 H 11.217914 10.982651 8.579404 7.389060 7.384385 39 H 13.429652 12.999802 10.607468 9.477844 9.305272 40 H 12.378376 11.390174 9.314918 8.419291 7.845098 41 H 9.912725 9.000482 6.897957 5.947641 5.404879 42 H 4.145196 2.666201 1.086451 2.176198 2.903671 43 H 3.903794 3.175357 1.093047 2.120813 3.559832 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770733 2.379687 1.349505 0.000000 20 C 2.440749 2.731049 2.351353 1.335196 0.000000 21 C 2.639734 3.731201 4.051671 3.634798 2.644964 22 C 3.101235 4.133161 4.636593 4.574343 3.861514 23 C 4.748677 5.587718 6.304102 6.610839 6.126784 24 C 4.820594 5.534775 5.942018 6.128607 5.730794 25 C 6.057934 6.586133 6.798592 7.010521 6.774635 26 C 7.172763 7.701338 8.023775 8.331782 8.101819 27 C 8.361925 8.778671 8.965371 9.276324 9.148144 28 C 8.594875 8.893682 8.852260 9.085049 9.063452 29 C 7.698762 7.957176 7.766851 7.897429 7.906119 30 C 6.390230 6.753523 6.663898 6.770623 6.674819 31 C 9.951849 10.174448 10.047358 10.284410 10.336610 32 H 5.584068 6.248934 6.956155 6.584505 5.737130 33 H 5.523387 6.140167 6.039615 4.948782 3.931301 34 H 1.082030 2.111659 3.398284 3.852577 3.429413 35 H 3.306665 2.186947 1.088400 2.159651 3.326932 36 H 3.479172 4.384178 4.366741 3.691853 2.712020 37 H 5.576877 6.360723 7.164735 7.577310 7.136774 38 H 7.271062 7.890281 8.394300 8.754679 8.444487 39 H 9.246308 9.672972 9.930942 10.292231 10.156019 40 H 8.159530 8.315175 7.938159 7.993719 8.096911 41 H 5.799132 6.123710 5.879509 5.861400 5.785031 42 H 4.303934 5.246192 5.267678 4.263362 2.959868 43 H 4.681603 5.881407 6.294674 5.548312 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540011 1.475885 0.000000 26 C 6.093395 4.721548 3.030112 2.508630 1.400381 27 C 7.278538 5.973940 4.411368 3.779826 2.421907 28 C 7.449889 6.309357 5.210815 4.270903 2.795154 29 C 6.489522 5.520478 4.950540 3.764978 2.421746 30 C 5.130020 4.135595 3.768223 2.485830 1.399849 31 C 8.828073 7.727499 6.622265 5.706385 4.230650 32 H 6.306797 7.326949 9.050531 9.462734 10.891036 33 H 5.012075 6.463534 8.798376 8.610865 9.787103 34 H 2.964112 3.082727 4.318835 4.694229 6.024097 35 H 4.879184 5.269233 6.686445 6.235555 6.900070 36 H 1.085153 2.128073 4.478494 3.909081 4.945378 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288635 4.841095 2.739096 2.738035 2.162194 39 H 8.220132 6.866030 5.073354 4.653928 3.404737 40 H 6.950220 6.156215 5.889921 4.632596 3.404626 41 H 4.479541 3.740985 4.033406 2.677372 2.146821 42 H 2.758499 4.154249 6.488569 6.216929 7.366929 43 H 3.075842 4.110072 6.089244 6.142227 7.427011 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454822 3.721374 32 H 11.920409 13.238157 13.615089 12.733352 11.359458 33 H 11.057747 12.182162 12.177371 11.042211 9.794344 34 H 6.994754 8.256937 8.663552 7.911266 6.584017 35 H 8.078760 8.898782 8.693070 7.617462 6.647342 36 H 6.249347 7.317700 7.317627 6.245730 4.958569 37 H 2.924278 4.254501 5.284138 5.303611 4.303886 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609838 9.729644 9.773458 8.703644 7.437255 43 H 8.496286 9.720383 9.999840 9.115129 7.800438 31 32 33 34 35 31 C 0.000000 32 H 15.024423 0.000000 33 H 13.466174 4.165298 0.000000 34 H 10.051907 5.513874 6.078194 0.000000 35 H 9.798365 7.985839 7.036791 4.190486 0.000000 36 H 8.635307 6.878202 4.878375 3.973541 5.126621 37 H 6.624223 9.745086 9.776402 5.020600 7.487376 38 H 4.583604 11.783134 11.263379 6.933087 8.520471 39 H 2.674757 14.053472 13.154442 9.060924 9.851842 40 H 2.675944 13.200012 11.229128 8.494911 7.711949 41 H 4.597454 10.727456 8.922356 6.146754 5.894373 42 H 11.080973 5.194392 2.573178 4.780665 6.249043 43 H 11.362376 4.810605 3.530621 4.759372 7.313349 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588344 2.281593 0.000000 39 H 8.308007 4.708998 2.455021 0.000000 40 H 6.575956 6.321253 4.955649 4.301348 0.000000 41 H 4.178281 4.774434 4.294951 4.954973 2.477011 42 H 2.494200 7.495642 8.824406 10.685725 8.980937 43 H 3.216650 6.968729 8.502612 10.572991 9.570450 41 42 43 41 H 0.000000 42 H 6.641648 0.000000 43 H 7.199692 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248756 0.0642520 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8922784078 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8581612929 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000039 -0.000025 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2298. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1243 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2298. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 1805 1312. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001518 -0.000000262 0.000000033 2 9 -0.000000140 -0.000002249 -0.000000118 3 9 -0.000001267 0.000001073 -0.000000053 4 8 0.000001290 0.000000550 0.000000239 5 1 0.000001560 0.000000611 0.000000062 6 7 0.000000253 0.000001736 0.000000127 7 7 0.000001288 0.000001282 0.000000110 8 7 0.000000415 0.000001691 0.000000243 9 7 0.000000034 -0.000000017 0.000000058 10 7 -0.000001427 -0.000001426 -0.000000177 11 6 0.000000975 0.000001370 0.000000077 12 6 -0.000000073 0.000001993 0.000000089 13 6 0.000000423 0.000001725 0.000000045 14 6 0.000000525 0.000000822 -0.000000032 15 6 -0.000000323 0.000000059 -0.000000005 16 6 0.000000166 -0.000000865 0.000000023 17 6 -0.000000572 -0.000001409 -0.000000130 18 6 -0.000001512 -0.000001363 -0.000000167 19 6 -0.000001628 -0.000000385 -0.000000156 20 6 -0.000001073 0.000000238 -0.000000004 21 6 0.000000013 0.000000543 0.000000046 22 6 0.000000434 0.000000115 0.000000028 23 6 0.000001313 -0.000000651 0.000000073 24 6 0.000000474 -0.000000431 -0.000000015 25 6 0.000000072 -0.000000698 -0.000000018 26 6 0.000000572 -0.000000937 -0.000000009 27 6 0.000000200 -0.000001212 -0.000000108 28 6 -0.000000706 -0.000001006 -0.000000088 29 6 -0.000001201 -0.000000747 -0.000000161 30 6 -0.000000828 -0.000000490 -0.000000056 31 6 -0.000001181 -0.000001200 -0.000000096 32 1 0.000001507 0.000001059 0.000000139 33 1 -0.000000685 0.000002366 0.000000067 34 1 0.000000788 -0.000000935 0.000000020 35 1 -0.000001841 -0.000001803 -0.000000228 36 1 -0.000000444 0.000001046 0.000000027 37 1 0.000001830 -0.000001003 0.000000071 38 1 0.000001277 -0.000001041 0.000000026 39 1 0.000000570 -0.000001402 -0.000000016 40 1 -0.000001916 -0.000000625 -0.000000143 41 1 -0.000001214 -0.000000289 -0.000000085 42 1 -0.000000315 0.000001981 0.000000088 43 1 0.000000849 0.000002184 0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002366 RMS 0.000000916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000033 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 32 33 44 115 DE= -6.82D-12 DEPred=-3.39D-11 R= 2.01D-01 Trust test= 2.01D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00208 0.00236 0.00299 0.00428 0.00850 Eigenvalues --- 0.01063 0.01309 0.01494 0.01594 0.01727 Eigenvalues --- 0.01845 0.01884 0.01953 0.02001 0.02043 Eigenvalues --- 0.02098 0.02134 0.02146 0.02155 0.02169 Eigenvalues --- 0.02200 0.02214 0.02222 0.02267 0.02419 Eigenvalues --- 0.02443 0.02521 0.02538 0.02574 0.02612 Eigenvalues --- 0.02876 0.03521 0.04238 0.05089 0.05424 Eigenvalues --- 0.05701 0.05867 0.06540 0.06933 0.07159 Eigenvalues --- 0.07417 0.08177 0.09224 0.10002 0.12016 Eigenvalues --- 0.12680 0.14034 0.15575 0.15781 0.15862 Eigenvalues --- 0.15923 0.15972 0.16002 0.16008 0.16126 Eigenvalues --- 0.16521 0.17360 0.18267 0.19376 0.20406 Eigenvalues --- 0.21969 0.22291 0.22885 0.23188 0.23793 Eigenvalues --- 0.23883 0.24201 0.24476 0.24760 0.24912 Eigenvalues --- 0.25075 0.25242 0.25930 0.26772 0.27633 Eigenvalues --- 0.29609 0.30192 0.30723 0.31235 0.32131 Eigenvalues --- 0.33160 0.34227 0.34402 0.34907 0.34967 Eigenvalues --- 0.35063 0.35278 0.35320 0.35387 0.35433 Eigenvalues --- 0.35451 0.35478 0.35566 0.35686 0.35817 Eigenvalues --- 0.36160 0.36357 0.36678 0.40400 0.42227 Eigenvalues --- 0.42541 0.43919 0.44658 0.45831 0.46596 Eigenvalues --- 0.46612 0.48039 0.48115 0.49275 0.49538 Eigenvalues --- 0.50664 0.50752 0.51521 0.52305 0.53801 Eigenvalues --- 0.54352 0.56321 0.56868 0.58073 0.60168 Eigenvalues --- 0.64059 0.68673 1.28476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-2.46928016D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07535824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003412 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 0.00000 -0.00000 -0.00000 3.29316 R2 3.24034 0.00000 0.00000 0.00000 0.00000 3.24035 R3 2.53644 -0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 -0.00000 0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 -0.00000 0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 0.00000 0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 -0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R14 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 -0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 0.00000 0.00000 0.00000 0.00000 2.04127 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 0.00000 0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 -0.00000 0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R21 2.96607 0.00000 0.00000 0.00000 0.00000 2.96607 R22 2.77781 -0.00000 0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 -0.00000 0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 0.00000 0.00000 0.00000 0.00000 2.77886 R25 2.99257 0.00000 0.00000 0.00000 0.00000 2.99257 R26 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R27 2.04474 -0.00000 0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 -0.00000 0.00000 -0.00000 -0.00000 2.73954 R29 2.55019 0.00000 0.00000 0.00000 0.00000 2.55020 R30 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R31 2.52315 0.00000 0.00000 0.00000 0.00000 2.52315 R32 2.79137 -0.00000 0.00000 -0.00000 -0.00000 2.79136 R33 2.05064 0.00000 0.00000 0.00000 0.00000 2.05064 R34 2.58389 -0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04104 -0.00000 0.00000 0.00000 0.00000 2.04104 R36 2.78902 -0.00000 0.00000 0.00000 0.00000 2.78902 R37 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R38 2.64533 0.00000 0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 R41 2.64485 0.00000 0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R43 2.64369 0.00000 0.00000 -0.00000 -0.00000 2.64369 R44 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 R45 2.61928 -0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R47 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.55370 -0.00000 0.00000 -0.00000 -0.00000 1.55370 A2 1.86579 -0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79392 0.00000 0.00000 -0.00000 -0.00000 1.79392 A4 1.79324 0.00000 0.00000 -0.00000 -0.00000 1.79324 A5 1.90961 -0.00000 0.00000 0.00000 0.00000 1.90961 A6 2.09550 0.00000 0.00000 -0.00000 -0.00000 2.09550 A7 2.27783 0.00000 0.00000 0.00000 0.00000 2.27783 A8 1.94999 -0.00000 0.00000 0.00000 0.00000 1.94999 A9 2.00108 -0.00000 0.00000 0.00000 0.00000 2.00108 A10 2.15832 0.00000 0.00000 -0.00000 -0.00000 2.15832 A11 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A12 1.92690 -0.00000 0.00000 0.00000 0.00000 1.92690 A13 2.21214 -0.00000 0.00000 -0.00000 -0.00000 2.21214 A14 2.14415 0.00000 0.00000 0.00000 0.00000 2.14415 A15 1.92601 -0.00000 0.00000 -0.00000 -0.00000 1.92601 A16 1.88853 0.00000 0.00000 0.00000 0.00000 1.88853 A17 1.90492 0.00000 0.00000 -0.00000 -0.00000 1.90492 A18 1.96016 -0.00000 0.00000 0.00000 0.00000 1.96016 A19 1.87680 0.00000 0.00000 0.00000 0.00000 1.87680 A20 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A21 1.97487 0.00000 0.00000 -0.00000 -0.00000 1.97487 A22 2.00860 -0.00000 0.00000 -0.00000 -0.00000 2.00859 A23 2.00633 -0.00000 0.00000 -0.00000 -0.00000 2.00633 A24 2.11608 -0.00000 0.00000 0.00000 0.00000 2.11608 A25 2.10962 -0.00000 0.00000 0.00000 0.00000 2.10962 A26 2.02926 0.00000 0.00000 -0.00000 -0.00000 2.02926 A27 2.16578 -0.00000 0.00000 -0.00000 -0.00000 2.16578 A28 1.94794 0.00000 0.00000 0.00000 0.00000 1.94794 A29 2.07592 -0.00000 0.00000 0.00000 0.00000 2.07592 A30 2.09364 0.00000 0.00000 -0.00000 -0.00000 2.09364 A31 2.09936 0.00000 0.00000 -0.00000 -0.00000 2.09936 A32 2.08174 -0.00000 0.00000 0.00000 0.00000 2.08174 A33 2.10196 -0.00000 0.00000 -0.00000 -0.00000 2.10196 A34 2.10946 0.00000 0.00000 -0.00000 -0.00000 2.10946 A35 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A36 2.08154 0.00000 0.00000 0.00000 0.00000 2.08154 A37 2.03166 -0.00000 0.00000 0.00000 0.00000 2.03167 A38 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 A39 2.17064 -0.00000 0.00000 -0.00000 -0.00000 2.17064 A40 2.13431 0.00000 0.00000 -0.00000 -0.00000 2.13431 A41 2.06297 0.00000 0.00000 -0.00000 -0.00000 2.06297 A42 2.11820 -0.00000 0.00000 -0.00000 -0.00000 2.11820 A43 2.09610 -0.00000 0.00000 0.00000 0.00000 2.09611 A44 2.19267 0.00000 0.00000 0.00000 0.00000 2.19267 A45 2.02851 -0.00000 0.00000 -0.00000 -0.00000 2.02851 A46 2.13351 -0.00000 0.00000 0.00000 0.00000 2.13351 A47 1.92954 0.00000 0.00000 -0.00000 -0.00000 1.92954 A48 1.94413 0.00000 0.00000 -0.00000 -0.00000 1.94413 A49 1.99225 0.00000 0.00000 0.00000 0.00000 1.99225 A50 2.19586 -0.00000 0.00000 0.00000 0.00000 2.19586 A51 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A52 1.93209 -0.00000 0.00000 0.00000 0.00000 1.93209 A53 2.10284 0.00000 0.00000 -0.00000 -0.00000 2.10284 A54 2.24820 -0.00000 0.00000 0.00000 0.00000 2.24820 A55 1.99670 0.00000 0.00000 -0.00000 -0.00000 1.99670 A56 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A57 2.20879 0.00000 0.00000 0.00000 0.00000 2.20879 A58 2.11891 0.00000 0.00000 0.00000 0.00000 2.11891 A59 2.08757 -0.00000 0.00000 -0.00000 -0.00000 2.08757 A60 2.07671 0.00000 0.00000 -0.00000 -0.00000 2.07671 A61 2.10775 -0.00000 0.00000 0.00000 0.00000 2.10775 A62 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A63 2.07351 0.00000 0.00000 -0.00000 -0.00000 2.07350 A64 2.08904 0.00000 0.00000 0.00000 0.00000 2.08904 A65 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A66 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A67 2.09603 -0.00000 0.00000 -0.00000 -0.00000 2.09603 A68 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A69 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A70 2.08932 -0.00000 0.00000 0.00000 0.00000 2.08932 A71 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A72 2.09970 0.00000 0.00000 -0.00000 -0.00000 2.09970 A73 2.10749 -0.00000 0.00000 -0.00000 -0.00000 2.10749 A74 2.07889 0.00000 0.00000 -0.00000 -0.00000 2.07889 A75 2.09681 -0.00000 0.00000 0.00000 0.00000 2.09681 A76 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 A77 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00773 0.00000 0.00000 0.00000 0.00000 0.00774 D2 3.13443 0.00000 0.00000 0.00000 0.00000 3.13444 D3 -0.00873 -0.00000 0.00000 -0.00000 -0.00000 -0.00873 D4 3.12197 0.00000 0.00000 0.00000 0.00000 3.12197 D5 -0.84940 0.00000 0.00000 0.00000 0.00000 -0.84940 D6 1.68805 0.00000 0.00000 0.00000 0.00000 1.68805 D7 2.91111 0.00000 0.00000 0.00000 0.00000 2.91111 D8 -0.00816 -0.00000 0.00000 0.00000 0.00000 -0.00816 D9 3.13411 0.00000 0.00000 0.00000 0.00000 3.13412 D10 0.00732 -0.00000 0.00000 -0.00000 -0.00000 0.00732 D11 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13052 D12 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 D13 3.11971 -0.00000 0.00000 -0.00000 -0.00000 3.11970 D14 0.00553 0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13673 -0.00000 0.00000 -0.00000 -0.00000 -3.13673 D16 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D17 3.13351 -0.00000 0.00000 -0.00000 -0.00000 3.13350 D18 -3.12184 0.00000 0.00000 0.00000 0.00000 -3.12184 D19 0.01617 -0.00000 0.00000 0.00000 0.00000 0.01617 D20 -0.84256 -0.00000 0.00000 -0.00001 -0.00001 -0.84256 D21 -2.99357 -0.00000 0.00000 -0.00001 -0.00001 -2.99358 D22 1.21627 -0.00000 0.00000 -0.00001 -0.00001 1.21626 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2.44943 0.00000 0.00000 -0.00001 -0.00001 2.44943 D42 -0.10031 0.00000 0.00000 -0.00000 -0.00000 -0.10031 D43 0.07800 -0.00000 0.00000 0.00000 0.00000 0.07800 D44 2.67106 -0.00000 0.00000 0.00000 0.00000 2.67106 D45 -2.39295 -0.00000 0.00000 0.00000 0.00000 -2.39295 D46 0.20010 -0.00000 0.00000 0.00000 0.00000 0.20011 D47 -2.89969 0.00000 0.00000 0.00001 0.00001 -2.89968 D48 0.25883 0.00000 0.00000 0.00001 0.00001 0.25884 D49 -0.27818 0.00000 0.00000 0.00001 0.00001 -0.27817 D50 2.88034 0.00000 0.00000 0.00000 0.00000 2.88034 D51 2.27672 0.00000 0.00000 0.00001 0.00001 2.27673 D52 -0.84794 0.00000 0.00000 0.00001 0.00001 -0.84794 D53 0.06503 0.00000 0.00000 -0.00001 -0.00001 0.06501 D54 3.09161 -0.00000 0.00000 -0.00001 -0.00001 3.09160 D55 -2.50838 -0.00000 0.00000 -0.00001 -0.00001 -2.50839 D56 0.51820 -0.00000 0.00000 -0.00001 -0.00001 0.51819 D57 1.22660 -0.00000 0.00000 -0.00001 -0.00001 1.22659 D58 -2.03000 -0.00000 0.00000 -0.00001 -0.00001 -2.03001 D59 -0.22249 -0.00000 0.00000 -0.00001 -0.00001 -0.22249 D60 -2.56454 -0.00000 0.00000 -0.00001 -0.00001 -2.56454 D61 2.28300 -0.00000 0.00000 -0.00000 -0.00000 2.28300 D62 -0.05905 -0.00000 0.00000 0.00000 0.00000 -0.05905 D63 3.13257 -0.00000 0.00000 -0.00000 -0.00000 3.13257 D64 -0.20337 -0.00000 0.00000 -0.00000 -0.00000 -0.20337 D65 -0.02615 -0.00000 0.00000 0.00000 0.00000 -0.02615 D66 2.92110 0.00000 0.00000 0.00000 0.00000 2.92110 D67 -2.83580 -0.00000 0.00000 -0.00000 -0.00000 -2.83580 D68 0.48865 -0.00000 0.00000 -0.00000 -0.00000 0.48865 D69 0.49639 -0.00000 0.00000 -0.00000 -0.00000 0.49638 D70 -2.46235 -0.00000 0.00000 -0.00000 -0.00000 -2.46235 D71 -0.26150 0.00000 0.00000 0.00000 0.00000 -0.26149 D72 2.68490 0.00000 0.00000 0.00000 0.00000 2.68491 D73 2.76702 -0.00000 0.00000 0.00000 0.00000 2.76703 D74 -0.25585 0.00000 0.00000 0.00000 0.00000 -0.25585 D75 -0.07126 -0.00000 0.00000 -0.00003 -0.00003 -0.07129 D76 3.05464 -0.00000 0.00000 -0.00003 -0.00003 3.05461 D77 1.26041 -0.00000 0.00000 -0.00003 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-0.00693 D96 3.13567 -0.00000 0.00000 0.00000 0.00000 3.13567 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D99 3.12443 -0.00000 0.00000 0.00000 0.00000 3.12443 D100 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13395 -0.00000 0.00000 0.00000 0.00000 3.13395 D104 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D105 0.00330 0.00000 0.00000 -0.00000 -0.00000 0.00330 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D110 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D111 -3.13895 -0.00000 0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 0.00000 -0.00000 -0.00000 0.00163 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 0.000034 0.000004 NO Predicted change in Energy=-1.135840D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695251 5.257335 7.294679 2 9 0 -1.100812 8.022641 3.890955 3 9 0 3.912780 9.708389 3.997490 4 8 0 3.114902 5.640136 4.848036 5 1 0 3.295274 5.419607 3.912557 6 7 0 5.250509 7.453940 0.932565 7 7 0 4.383854 6.031063 2.448336 8 7 0 4.972037 7.081508 3.069431 9 7 0 2.056577 7.510317 8.469264 10 7 0 -0.504540 9.396256 15.391920 11 6 0 4.574718 6.304204 1.169934 12 6 0 5.477669 7.916558 2.150293 13 6 0 4.954535 7.172642 4.519322 14 6 0 3.552125 6.930101 5.046572 15 6 0 2.440541 8.033170 4.940778 16 6 0 1.079868 7.561366 4.598030 17 6 0 0.133636 8.438801 4.214251 18 6 0 0.374055 9.858601 4.381595 19 6 0 1.662485 10.257968 4.341385 20 6 0 2.679063 9.399449 4.452127 21 6 0 3.098831 7.552782 6.298596 22 6 0 2.318428 6.883487 7.359217 23 6 0 1.041547 5.476956 8.864613 24 6 0 1.332554 6.725921 9.338969 25 6 0 0.939172 7.282751 10.647948 26 6 0 0.403052 6.470690 11.655024 27 6 0 0.027908 7.009342 12.875161 28 6 0 0.191247 8.379797 13.107620 29 6 0 0.732467 9.200509 12.112301 30 6 0 1.102099 8.651017 10.894683 31 6 0 -0.193558 8.942232 14.371045 32 1 0 4.213595 5.649991 0.389925 33 1 0 5.989129 8.831506 2.408625 34 1 0 0.850602 6.506686 4.674677 35 1 0 -0.454849 10.488568 4.698887 36 1 0 3.738266 8.328414 6.707345 37 1 0 0.478254 4.686901 9.339027 38 1 0 0.285164 5.404502 11.496204 39 1 0 -0.385010 6.373623 13.649991 40 1 0 0.859574 10.261542 12.294747 41 1 0 1.521816 9.280144 10.118999 42 1 0 5.338633 8.148614 4.802734 43 1 0 5.601549 6.395971 4.935143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200983 0.000000 3 F 5.966639 5.290482 0.000000 4 O 2.854471 4.936049 4.232107 0.000000 5 H 3.745017 5.108994 4.333842 0.977900 0.000000 6 N 7.611927 7.029564 4.033091 4.814729 4.103877 7 N 5.595916 6.010748 4.018024 2.742558 1.924273 8 N 5.649570 6.200010 2.980574 2.947870 2.506852 9 N 2.566346 5.585024 5.317310 4.210810 5.164205 10 N 9.356017 11.598041 12.224696 11.763600 12.729026 11 C 6.848341 6.524464 4.474563 4.012541 3.153010 12 C 6.916853 6.805702 3.011922 4.247656 3.755421 13 C 4.689769 6.146916 2.790623 2.416790 2.488864 14 C 3.361564 4.917206 2.991577 1.376442 1.906189 15 C 3.715046 3.693700 2.421496 2.487966 2.935731 16 C 3.599885 2.338395 3.604962 2.809804 3.156744 17 C 4.695679 1.342226 3.992590 4.137893 4.382067 18 C 5.603862 2.405558 3.562679 5.052254 5.334622 19 C 5.807698 3.582651 2.341821 4.867298 5.124415 20 C 5.119091 4.061769 1.350629 3.805146 4.063249 21 C 2.869024 4.863589 3.256416 2.400541 3.206588 22 C 1.742666 5.001771 4.671535 2.913130 3.869966 23 C 1.714717 5.983936 7.059596 4.523087 5.441087 24 C 2.543111 6.106030 6.639585 4.952189 5.916475 25 C 3.989784 7.096895 7.678194 6.408663 7.374823 26 C 4.706869 8.059213 9.024340 7.374214 8.331597 27 C 6.082051 9.111352 10.059331 8.708559 9.671154 28 C 6.767723 9.313640 9.930229 9.180100 10.146275 29 C 6.299608 8.505223 8.730550 8.433374 9.386107 30 C 4.982864 7.368845 7.522582 7.048313 8.000131 31 C 8.198843 10.559405 11.183008 10.608367 11.574144 32 H 7.360153 6.791878 5.438346 4.591511 3.647646 33 H 7.421968 7.288266 2.757651 4.939306 4.599969 34 H 3.023032 2.592365 4.481788 2.430642 2.781904 35 H 6.223091 2.674101 4.491862 6.022680 6.354220 36 H 3.735023 5.607337 3.045998 3.327529 4.058108 37 H 2.446597 6.580433 8.095884 5.294296 6.157844 38 H 4.434277 8.161825 9.376234 7.229182 8.159209 39 H 6.779644 9.923226 11.079822 9.500621 10.453337 40 H 7.123280 8.915128 8.858472 9.049718 9.981888 41 H 4.918318 6.873720 6.585817 6.600806 7.521225 42 H 5.276695 6.504895 2.261498 3.352535 3.523522 43 H 4.703517 6.975531 3.834481 2.600440 2.705157 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185732 6.622385 6.151583 0.000000 10 N 15.683307 14.239286 13.681910 7.618349 0.000000 11 C 1.354596 1.321116 2.090491 7.815111 15.415075 12 C 1.322301 2.200081 1.340816 7.197104 14.605376 13 C 3.609925 2.432666 1.452857 4.910624 12.367673 14 C 4.481514 2.872433 2.438884 3.779965 11.382648 15 C 4.929218 3.741278 3.288779 3.587621 10.943394 16 C 5.553505 4.228396 4.209021 3.992871 11.062786 17 C 6.158068 5.194229 5.153929 4.760769 11.236737 18 C 6.438789 5.870778 5.529508 5.005433 11.054997 19 C 5.688281 5.371798 4.760346 4.974363 11.293931 20 C 4.773327 4.274052 3.541529 4.482600 11.393613 21 C 5.782194 4.334906 3.762778 2.408298 9.953453 22 C 7.086916 5.395309 5.048080 1.301417 8.877357 23 C 9.194629 7.255801 7.183833 2.306760 7.768979 24 C 9.303118 7.567964 7.258056 1.376907 6.866135 25 C 10.630409 8.981436 8.587108 2.459074 5.390406 26 C 11.808291 10.040077 9.744799 3.736848 4.831878 27 C 13.042194 11.342397 10.981892 4.876310 3.509263 28 C 13.216857 11.692512 11.194049 5.074426 2.595252 29 C 12.183994 10.806028 10.209682 4.228680 3.510613 30 C 10.857536 9.432648 8.869855 2.845150 4.833406 31 C 14.575514 13.098801 12.564718 6.476458 1.159755 32 H 2.150321 2.100299 3.131170 8.566753 16.166482 33 H 2.149884 3.228152 2.129233 7.344512 14.527650 34 H 5.853193 4.203175 4.460208 4.106160 11.182367 35 H 7.479656 6.953228 6.611677 5.421530 10.748794 36 H 6.033213 4.881983 4.038735 2.569381 9.724378 37 H 10.054826 8.033810 8.076884 3.349518 7.731844 38 H 11.850962 9.952675 9.787217 4.090810 5.633324 39 H 13.952028 12.179347 11.880543 5.838951 3.490690 40 H 12.500485 11.281370 10.589212 4.861726 3.493137 41 H 10.081108 8.808341 8.150732 2.477879 5.650070 42 H 3.933008 3.307388 2.068199 4.962132 12.158541 43 H 4.154895 2.792874 2.084976 5.128217 12.475184 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057803 3.615141 1.517752 0.000000 15 C 4.665115 4.126082 2.690408 1.569577 0.000000 16 C 5.054333 5.045615 3.894913 2.590703 1.480374 17 C 5.792028 5.752509 4.993726 3.828185 2.452385 18 C 6.371348 5.898909 5.311699 4.372464 2.813406 19 C 5.845635 4.983845 4.515362 3.891366 2.431948 20 C 4.893551 3.915304 3.184487 2.685755 1.470507 21 C 5.480909 4.795792 2.598838 1.469956 1.583599 22 C 6.613142 6.179072 3.885573 2.621547 2.680584 23 C 8.507392 8.409097 6.088380 4.795004 4.887524 24 C 8.799012 8.383118 6.045437 4.836617 4.720235 25 C 10.198407 9.654523 7.327709 6.190905 5.948868 26 C 11.285727 10.871163 8.492760 7.334805 7.188450 27 C 12.577084 12.064234 9.701462 8.585639 8.356044 28 C 12.885312 12.174722 9.894696 8.853113 8.478018 29 C 11.953530 11.108874 8.921403 7.939128 7.463977 30 C 10.589493 9.805580 7.594213 6.569975 6.133689 31 C 14.281631 13.511536 11.255699 10.248152 9.833352 32 H 1.080193 3.135937 4.463112 4.874483 5.434475 33 H 3.149947 1.079563 2.877022 4.063630 4.431886 34 H 5.117936 5.456190 4.160517 2.759677 2.220106 35 H 7.433637 6.950205 6.347366 5.370234 3.804048 36 H 5.954830 4.895086 2.757274 2.179012 2.211791 37 H 9.280667 9.332885 7.031754 5.736358 5.864528 38 H 11.217914 10.982649 8.579407 7.389062 7.384386 39 H 13.429652 12.999797 10.607464 9.477844 9.305280 40 H 12.378380 11.390158 9.314894 8.419286 7.845124 41 H 9.912729 9.000468 6.897935 5.947636 5.404903 42 H 4.145196 2.666201 1.086450 2.176198 2.903673 43 H 3.903793 3.175361 1.093047 2.120814 3.559835 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770735 2.379688 1.349505 0.000000 20 C 2.440750 2.731049 2.351352 1.335196 0.000000 21 C 2.639737 3.731207 4.051679 3.634803 2.644963 22 C 3.101242 4.133174 4.636607 4.574351 3.861515 23 C 4.748680 5.587727 6.304111 6.610842 6.126781 24 C 4.820614 5.534807 5.942051 6.128626 5.730800 25 C 6.057964 6.586182 6.798643 7.010552 6.774647 26 C 7.172783 7.701372 8.023812 8.331804 8.101826 27 C 8.361953 8.778718 8.965421 9.276354 9.148155 28 C 8.594917 8.893751 8.852333 9.085095 9.063470 29 C 7.698815 7.957260 7.766940 7.897486 7.906142 30 C 6.390279 6.753600 6.663979 6.770675 6.674840 31 C 9.951896 10.174525 10.047439 10.284461 10.336631 32 H 5.584062 6.248920 6.956141 6.584500 5.737134 33 H 5.523368 6.140139 6.039586 4.948757 3.931284 34 H 1.082030 2.111658 3.398284 3.852578 3.429414 35 H 3.306666 2.186946 1.088400 2.159651 3.326932 36 H 3.479174 4.384183 4.366750 3.691858 2.712017 37 H 5.576876 6.360726 7.164739 7.577310 7.136769 38 H 7.271067 7.890295 8.394318 8.754689 8.444488 39 H 9.246329 9.673011 9.930983 10.292256 10.156027 40 H 8.159591 8.315274 7.938266 7.993788 8.096940 41 H 5.799191 6.123802 5.879607 5.861464 5.785058 42 H 4.303933 5.246190 5.267680 4.263365 2.959869 43 H 4.681602 5.881404 6.294674 5.548314 4.218425 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863529 3.588525 2.540012 1.475885 0.000000 26 C 6.093396 4.721549 3.030112 2.508630 1.400381 27 C 7.278538 5.973940 4.411369 3.779826 2.421907 28 C 7.449887 6.309356 5.210816 4.270904 2.795154 29 C 6.489519 5.520477 4.950541 3.764978 2.421746 30 C 5.130017 4.135593 3.768224 2.485830 1.399849 31 C 8.828071 7.727499 6.622267 5.706386 4.230651 32 H 6.306798 7.326950 9.050533 9.462738 10.891041 33 H 5.012068 6.463527 8.798371 8.610856 9.787091 34 H 2.964113 3.082734 4.318839 4.694248 6.024126 35 H 4.879196 5.269253 6.686459 6.235598 6.900137 36 H 1.085153 2.128072 4.478494 3.909077 4.945371 37 H 4.932031 3.482941 1.080072 2.210753 2.943494 38 H 6.288638 4.841097 2.739094 2.738035 2.162194 39 H 8.220133 6.866031 5.073354 4.653929 3.404737 40 H 6.950215 6.156213 5.889923 4.632596 3.404626 41 H 4.479536 3.740983 4.033408 2.677372 2.146821 42 H 2.758501 4.154249 6.488571 6.216924 7.366919 43 H 3.075844 4.110073 6.089248 6.142221 7.426997 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412594 2.787701 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920412 13.238162 13.615098 12.733363 11.359467 33 H 11.057739 12.182151 12.177355 11.042191 9.794325 34 H 6.994773 8.256963 8.663592 7.911315 6.584063 35 H 8.078810 8.898850 8.693167 7.617580 6.647448 36 H 6.249345 7.317695 7.317616 6.245713 4.958553 37 H 2.924277 4.254502 5.284141 5.303615 4.303889 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156611 3.406543 3.871659 40 H 3.871461 3.406662 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609835 9.729636 9.773441 8.703620 7.437234 43 H 8.496279 9.720370 9.999816 9.115097 7.800410 31 32 33 34 35 31 C 0.000000 32 H 15.024432 0.000000 33 H 13.466156 4.165297 0.000000 34 H 10.051951 5.513868 6.078177 0.000000 35 H 9.798472 7.985822 7.036762 4.190486 0.000000 36 H 8.635295 6.878203 4.878368 3.973542 5.126635 37 H 6.624226 9.745088 9.776398 5.020600 7.487384 38 H 4.583604 11.783134 11.263377 6.933092 8.520497 39 H 2.674758 14.053475 13.154434 9.060944 9.851899 40 H 2.675944 13.200024 11.229103 8.494969 7.712091 41 H 4.597454 10.727468 8.922333 6.146808 5.894498 42 H 11.080954 5.194392 2.573178 4.780664 6.249048 43 H 11.362349 4.810603 3.530628 4.759370 7.313353 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588349 2.281588 0.000000 39 H 8.308005 4.708998 2.455021 0.000000 40 H 6.575935 6.321258 4.955649 4.301348 0.000000 41 H 4.178257 4.774438 4.294951 4.954973 2.477011 42 H 2.494202 7.495645 8.824411 10.685721 8.980907 43 H 3.216653 6.968736 8.502617 10.572983 9.570410 41 42 43 41 H 0.000000 42 H 6.641620 0.000000 43 H 7.199656 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248744 0.0642518 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8914702945 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8573532007 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000009 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2235. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2864 1719. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2235. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2075 706. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001474 -0.000000289 0.000000155 2 9 -0.000000032 -0.000002210 -0.000000105 3 9 -0.000001258 0.000001044 -0.000000019 4 8 0.000001368 0.000000483 -0.000000141 5 1 0.000001503 0.000000558 0.000000318 6 7 0.000000444 0.000001695 0.000000190 7 7 0.000001143 0.000001342 0.000000027 8 7 0.000000539 0.000001781 0.000000216 9 7 -0.000000055 0.000000114 -0.000000084 10 7 -0.000001515 -0.000001314 -0.000000086 11 6 0.000000865 0.000001172 0.000000042 12 6 -0.000000157 0.000002199 0.000000027 13 6 0.000000550 0.000001763 0.000000109 14 6 0.000000321 0.000000818 0.000000178 15 6 -0.000000006 0.000000232 -0.000000030 16 6 0.000000098 -0.000000696 -0.000000063 17 6 -0.000000725 -0.000001668 -0.000000165 18 6 -0.000001304 -0.000001034 -0.000000081 19 6 -0.000001501 -0.000000713 -0.000000115 20 6 -0.000001466 0.000000273 -0.000000138 21 6 0.000000118 0.000000664 -0.000000078 22 6 0.000000573 0.000000170 0.000000016 23 6 0.000001321 -0.000000751 0.000000101 24 6 0.000000446 -0.000000575 0.000000052 25 6 0.000000118 -0.000000676 -0.000000061 26 6 0.000000560 -0.000001043 0.000000018 27 6 0.000000148 -0.000001275 0.000000033 28 6 -0.000000738 -0.000000997 -0.000000072 29 6 -0.000001184 -0.000000611 -0.000000214 30 6 -0.000000805 -0.000000434 -0.000000035 31 6 -0.000001073 -0.000001387 -0.000000258 32 1 0.000001458 0.000001074 0.000000187 33 1 -0.000000654 0.000002272 0.000000126 34 1 0.000000778 -0.000000986 0.000000025 35 1 -0.000001868 -0.000001860 -0.000000181 36 1 -0.000000514 0.000000953 0.000000050 37 1 0.000001859 -0.000000969 0.000000066 38 1 0.000001291 -0.000000997 0.000000056 39 1 0.000000606 -0.000001386 -0.000000077 40 1 -0.000001955 -0.000000647 -0.000000179 41 1 -0.000001257 -0.000000295 -0.000000051 42 1 -0.000000291 0.000001966 0.000000092 43 1 0.000000777 0.000002242 0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002272 RMS 0.000000921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000061 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 32 33 44 116 DE= -1.36D-12 DEPred=-1.14D-11 R= 1.20D-01 Trust test= 1.20D-01 RLast= 8.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00211 0.00222 0.00290 0.00422 0.00872 Eigenvalues --- 0.01067 0.01298 0.01492 0.01596 0.01718 Eigenvalues --- 0.01848 0.01884 0.01949 0.02019 0.02042 Eigenvalues --- 0.02098 0.02136 0.02146 0.02156 0.02169 Eigenvalues --- 0.02200 0.02213 0.02221 0.02268 0.02419 Eigenvalues --- 0.02441 0.02516 0.02540 0.02578 0.02611 Eigenvalues --- 0.02842 0.03506 0.04158 0.05105 0.05415 Eigenvalues --- 0.05732 0.05870 0.06582 0.06926 0.07165 Eigenvalues --- 0.07397 0.08192 0.09241 0.10004 0.12010 Eigenvalues --- 0.12674 0.14223 0.15568 0.15782 0.15878 Eigenvalues --- 0.15924 0.15972 0.16002 0.16007 0.16130 Eigenvalues --- 0.16542 0.17350 0.18289 0.19374 0.20393 Eigenvalues --- 0.21970 0.22355 0.22891 0.23183 0.23799 Eigenvalues --- 0.23879 0.24188 0.24455 0.24761 0.24905 Eigenvalues --- 0.25076 0.25227 0.25935 0.26835 0.27699 Eigenvalues --- 0.29628 0.30180 0.30723 0.31253 0.32085 Eigenvalues --- 0.33178 0.34109 0.34429 0.34853 0.34966 Eigenvalues --- 0.35054 0.35281 0.35318 0.35383 0.35434 Eigenvalues --- 0.35447 0.35480 0.35566 0.35673 0.35798 Eigenvalues --- 0.36165 0.36303 0.36614 0.40375 0.42224 Eigenvalues --- 0.42544 0.44095 0.44237 0.45840 0.46591 Eigenvalues --- 0.46619 0.48027 0.48169 0.49177 0.49483 Eigenvalues --- 0.50675 0.50754 0.51563 0.52268 0.53796 Eigenvalues --- 0.54236 0.56314 0.57107 0.58056 0.60084 Eigenvalues --- 0.64068 0.68105 1.28517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-4.74452395D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11358555D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004574 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24035 -0.00000 0.00000 -0.00000 -0.00000 3.24035 R3 2.53644 -0.00000 0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 0.00000 0.00000 0.00000 0.00000 2.55982 R8 2.49879 0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 -0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 0.00000 0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R15 2.19162 0.00000 0.00000 0.00000 0.00000 2.19162 R16 2.04127 -0.00000 0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 0.00000 0.00000 0.00000 0.00000 2.86814 R19 2.05309 -0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 0.00000 0.00000 -0.00000 -0.00000 2.96607 R22 2.77781 -0.00000 0.00000 0.00000 0.00000 2.77781 R23 2.79750 0.00000 0.00000 0.00000 0.00000 2.79750 R24 2.77886 -0.00000 0.00000 0.00000 0.00000 2.77886 R25 2.99257 -0.00000 0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 0.00000 0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R28 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R29 2.55020 -0.00000 0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 0.00000 0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 -0.00000 0.00000 -0.00000 -0.00000 2.52315 R32 2.79136 0.00000 0.00000 0.00000 0.00000 2.79137 R33 2.05064 -0.00000 0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R35 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R36 2.78902 -0.00000 0.00000 -0.00000 -0.00000 2.78902 R37 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R38 2.64533 0.00000 0.00000 0.00000 0.00000 2.64533 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R42 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R44 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.55370 0.00000 0.00000 0.00000 0.00000 1.55370 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79392 0.00000 0.00000 0.00000 0.00000 1.79392 A4 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A5 1.90961 -0.00000 0.00000 -0.00000 -0.00000 1.90961 A6 2.09550 -0.00000 0.00000 0.00000 0.00000 2.09550 A7 2.27783 0.00000 0.00000 0.00000 0.00000 2.27783 A8 1.94999 -0.00000 0.00000 -0.00000 -0.00000 1.94999 A9 2.00108 -0.00000 0.00000 -0.00000 -0.00000 2.00108 A10 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A11 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A12 1.92690 -0.00000 0.00000 -0.00000 -0.00000 1.92690 A13 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A14 2.14415 -0.00000 0.00000 -0.00000 -0.00000 2.14415 A15 1.92601 -0.00000 0.00000 0.00000 0.00000 1.92601 A16 1.88853 0.00000 0.00000 0.00000 0.00000 1.88853 A17 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A18 1.96016 0.00000 0.00000 -0.00000 -0.00000 1.96016 A19 1.87680 -0.00000 0.00000 -0.00000 -0.00000 1.87680 A20 1.90688 -0.00000 0.00000 -0.00000 -0.00000 1.90688 A21 1.97487 -0.00000 0.00000 0.00000 0.00000 1.97487 A22 2.00859 0.00000 0.00000 0.00000 0.00000 2.00860 A23 2.00633 0.00000 0.00000 0.00000 0.00000 2.00633 A24 2.11608 -0.00000 0.00000 -0.00000 -0.00000 2.11608 A25 2.10962 0.00000 0.00000 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2.10186 A63 2.07350 -0.00000 0.00000 0.00000 0.00000 2.07351 A64 2.08904 -0.00000 0.00000 -0.00000 -0.00000 2.08904 A65 2.09974 -0.00000 0.00000 0.00000 0.00000 2.09974 A66 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A67 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A68 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A69 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A70 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A71 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A72 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A73 2.10749 0.00000 0.00000 -0.00000 -0.00000 2.10749 A74 2.07889 0.00000 0.00000 0.00000 0.00000 2.07889 A75 2.09681 -0.00000 0.00000 -0.00000 -0.00000 2.09681 A76 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 A77 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D2 3.13444 -0.00000 0.00000 -0.00000 -0.00000 3.13443 D3 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D4 3.12197 0.00000 0.00000 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0.00000 0.00001 0.00001 2.44943 D42 -0.10031 -0.00000 0.00000 0.00001 0.00001 -0.10031 D43 0.07800 0.00000 0.00000 -0.00000 -0.00000 0.07800 D44 2.67106 -0.00000 0.00000 -0.00000 -0.00000 2.67106 D45 -2.39295 0.00000 0.00000 -0.00000 -0.00000 -2.39295 D46 0.20011 0.00000 0.00000 -0.00000 -0.00000 0.20010 D47 -2.89968 -0.00000 0.00000 -0.00001 -0.00001 -2.89969 D48 0.25884 -0.00000 0.00000 -0.00000 -0.00000 0.25883 D49 -0.27817 -0.00000 0.00000 -0.00001 -0.00001 -0.27818 D50 2.88034 0.00000 0.00000 -0.00000 -0.00000 2.88034 D51 2.27673 -0.00000 0.00000 -0.00001 -0.00001 2.27672 D52 -0.84794 0.00000 0.00000 -0.00001 -0.00001 -0.84794 D53 0.06501 -0.00000 0.00000 0.00001 0.00001 0.06503 D54 3.09160 0.00000 0.00000 0.00001 0.00001 3.09161 D55 -2.50839 -0.00000 0.00000 0.00001 0.00001 -2.50838 D56 0.51819 0.00000 0.00000 0.00001 0.00001 0.51820 D57 1.22659 0.00000 0.00000 0.00001 0.00001 1.22660 D58 -2.03001 0.00000 0.00000 0.00001 0.00001 -2.03000 D59 -0.22249 0.00000 0.00000 0.00001 0.00001 -0.22249 D60 -2.56454 0.00000 0.00000 0.00001 0.00001 -2.56454 D61 2.28300 0.00000 0.00000 0.00000 0.00000 2.28300 D62 -0.05905 0.00000 0.00000 0.00000 0.00000 -0.05905 D63 3.13257 0.00000 0.00000 0.00000 0.00000 3.13257 D64 -0.20337 -0.00000 0.00000 0.00000 0.00000 -0.20337 D65 -0.02615 -0.00000 0.00000 -0.00000 -0.00000 -0.02615 D66 2.92110 -0.00000 0.00000 -0.00000 -0.00000 2.92110 D67 -2.83580 0.00000 0.00000 0.00000 0.00000 -2.83580 D68 0.48865 0.00000 0.00000 0.00000 0.00000 0.48865 D69 0.49638 0.00000 0.00000 0.00000 0.00000 0.49639 D70 -2.46235 0.00000 0.00000 0.00000 0.00000 -2.46235 D71 -0.26149 -0.00000 0.00000 -0.00000 -0.00000 -0.26150 D72 2.68491 -0.00000 0.00000 -0.00000 -0.00000 2.68490 D73 2.76703 0.00000 0.00000 -0.00000 -0.00000 2.76702 D74 -0.25585 -0.00000 0.00000 -0.00000 -0.00000 -0.25585 D75 -0.07129 0.00000 0.00000 0.00004 0.00004 -0.07125 D76 3.05461 0.00000 0.00000 0.00004 0.00004 3.05465 D77 1.26038 0.00000 0.00000 0.00004 0.00004 1.26042 D78 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-0.00000 -0.00000 3.13567 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D99 3.12443 0.00000 0.00000 -0.00000 -0.00000 3.12443 D100 -0.01088 0.00000 0.00000 -0.00000 -0.00000 -0.01088 D101 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13395 0.00000 0.00000 -0.00000 -0.00000 3.13395 D104 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D105 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14145 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00091 0.00000 0.00000 0.00000 0.00000 0.00092 D110 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 0.00000 0.00000 0.00163 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 0.000046 0.000004 NO Predicted change in Energy=-1.729360D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695308 5.257312 7.294696 2 9 0 -1.100816 8.022692 3.891041 3 9 0 3.912797 9.708378 3.997474 4 8 0 3.114896 5.640132 4.848026 5 1 0 3.295257 5.419606 3.912544 6 7 0 5.250487 7.453932 0.932543 7 7 0 4.383823 6.031062 2.448316 8 7 0 4.972026 7.081497 3.069410 9 7 0 2.056593 7.510311 8.469262 10 7 0 -0.504628 9.396277 15.391872 11 6 0 4.574681 6.304205 1.169913 12 6 0 5.477663 7.916542 2.150271 13 6 0 4.954540 7.172624 4.519302 14 6 0 3.552133 6.930092 5.046565 15 6 0 2.440560 8.033172 4.940792 16 6 0 1.079874 7.561387 4.598066 17 6 0 0.133643 8.438835 4.214315 18 6 0 0.374082 9.858632 4.381668 19 6 0 1.662517 10.257981 4.341431 20 6 0 2.679087 9.399451 4.452142 21 6 0 3.098861 7.552770 6.298598 22 6 0 2.318459 6.883475 7.359222 23 6 0 1.041596 5.476936 8.864625 24 6 0 1.332579 6.725911 9.338971 25 6 0 0.939177 7.282747 10.647941 26 6 0 0.403088 6.470682 11.655030 27 6 0 0.027921 7.009340 12.875157 28 6 0 0.191206 8.379805 13.107593 29 6 0 0.732396 9.200522 12.112261 30 6 0 1.102052 8.651024 10.894653 31 6 0 -0.193626 8.942247 14.371007 32 1 0 4.213542 5.649999 0.389906 33 1 0 5.989139 8.831482 2.408602 34 1 0 0.850598 6.506708 4.674709 35 1 0 -0.454806 10.488605 4.698988 36 1 0 3.738309 8.328391 6.707346 37 1 0 0.478311 4.686877 9.339045 38 1 0 0.285243 5.404486 11.496227 39 1 0 -0.384973 6.373617 13.649997 40 1 0 0.859460 10.261563 12.294689 41 1 0 1.521745 9.280154 10.118960 42 1 0 5.338648 8.148592 4.802715 43 1 0 5.601552 6.395947 4.935112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201010 0.000000 3 F 5.966650 5.290480 0.000000 4 O 2.854466 4.936055 4.232105 0.000000 5 H 3.745014 5.109010 4.333837 0.977900 0.000000 6 N 7.611926 7.029597 4.033082 4.814730 4.103878 7 N 5.595909 6.010766 4.018011 2.742555 1.924271 8 N 5.649563 6.200027 2.980567 2.947870 2.506852 9 N 2.566346 5.584968 5.317319 4.210811 5.164205 10 N 9.356015 11.597901 12.224703 11.763600 12.729023 11 C 6.848338 6.524492 4.474550 4.012540 3.153009 12 C 6.916851 6.805728 3.011917 4.247658 3.755422 13 C 4.689757 6.146922 2.790624 2.416791 2.488864 14 C 3.361560 4.917209 2.991579 1.376442 1.906189 15 C 3.715059 3.693701 2.421497 2.487966 2.935733 16 C 3.599907 2.338396 3.604960 2.809807 3.156753 17 C 4.695703 1.342226 3.992588 4.137897 4.382079 18 C 5.603883 2.405559 3.562679 5.052256 5.334631 19 C 5.807713 3.582649 2.341822 4.867296 5.124418 20 C 5.119106 4.061769 1.350629 3.805146 4.063250 21 C 2.869024 4.863583 3.256426 2.400542 3.206589 22 C 1.742666 5.001753 4.671545 2.913129 3.869966 23 C 1.714717 5.983924 7.059608 4.523083 5.441083 24 C 2.543111 6.105980 6.639595 4.952187 5.916472 25 C 3.989784 7.096816 7.678204 6.408663 7.374821 26 C 4.706868 8.059155 9.024350 7.374213 8.331596 27 C 6.082050 9.111272 10.059340 8.708558 9.671152 28 C 6.767722 9.313522 9.930237 9.180099 10.146272 29 C 6.299606 8.505082 8.730557 8.433374 9.386104 30 C 4.982863 7.368718 7.522590 7.048313 8.000128 31 C 8.198841 10.559274 11.183016 10.608367 11.574141 32 H 7.360151 6.791908 5.438331 4.591509 3.647644 33 H 7.421966 7.288293 2.757655 4.939309 4.599971 34 H 3.023053 2.592366 4.481786 2.430646 2.781914 35 H 6.223111 2.674104 4.491863 6.022680 6.354229 36 H 3.735017 5.607331 3.046017 3.327530 4.058109 37 H 2.446598 6.580429 8.095896 5.294292 6.157839 38 H 4.434277 8.161803 9.376243 7.229181 8.159208 39 H 6.779643 9.923161 11.079831 9.500621 10.453336 40 H 7.123279 8.914961 8.858479 9.049719 9.981884 41 H 4.918317 6.873573 6.585825 6.600806 7.521221 42 H 5.276684 6.504897 2.261504 3.352536 3.523523 43 H 4.703495 6.975537 3.834483 2.600441 2.705158 6 7 8 9 10 6 N 0.000000 7 N 2.252383 0.000000 8 N 2.186881 1.354679 0.000000 9 N 8.185736 6.622384 6.151587 0.000000 10 N 15.683312 14.239287 13.681923 7.618350 0.000000 11 C 1.354596 1.321116 2.090492 7.815111 15.415071 12 C 1.322301 2.200080 1.340816 7.197110 14.605391 13 C 3.609925 2.432666 1.452857 4.910633 12.367698 14 C 4.481516 2.872431 2.438885 3.779967 11.382652 15 C 4.929226 3.741277 3.288780 3.587606 10.943367 16 C 5.553523 4.228403 4.209029 3.992837 11.062718 17 C 6.158097 5.194242 5.153942 4.760720 11.236631 18 C 6.438817 5.870788 5.529519 5.005385 11.054886 19 C 5.688298 5.371800 4.760351 4.974332 11.293862 20 C 4.773334 4.274048 3.541529 4.482588 11.393584 21 C 5.782198 4.334904 3.762778 2.408299 9.953456 22 C 7.086918 5.395307 5.048080 1.301417 8.877357 23 C 9.194629 7.255795 7.183830 2.306760 7.768977 24 C 9.303120 7.567961 7.258058 1.376907 6.866135 25 C 10.630412 8.981434 8.587113 2.459074 5.390405 26 C 11.808293 10.040074 9.744801 3.736847 4.831879 27 C 13.042197 11.342395 10.981897 4.876310 3.509264 28 C 13.216861 11.692511 11.194059 5.074427 2.595252 29 C 12.183999 10.806028 10.209696 4.228683 3.510612 30 C 10.857540 9.432647 8.869867 2.845153 4.833405 31 C 14.575519 13.098801 12.564730 6.476459 1.159756 32 H 2.150321 2.100299 3.131170 8.566749 16.166469 33 H 2.149884 3.228152 2.129233 7.344522 14.527674 34 H 5.853210 4.203182 4.460217 4.106126 11.182300 35 H 7.479687 6.953239 6.611688 5.421469 10.748649 36 H 6.033218 4.881982 4.038735 2.569391 9.724397 37 H 10.054826 8.033804 8.076880 3.349518 7.731839 38 H 11.850962 9.952671 9.787213 4.090807 5.633324 39 H 13.952030 12.179344 11.880545 5.838950 3.490690 40 H 12.500491 11.281371 10.589230 4.861729 3.493136 41 H 10.081114 8.808340 8.150747 2.477884 5.650069 42 H 3.933008 3.307388 2.068199 4.962142 12.158571 43 H 4.154893 2.792877 2.084976 5.128231 12.475225 11 12 13 14 15 11 C 0.000000 12 C 2.091916 0.000000 13 C 3.480927 2.537593 0.000000 14 C 4.057803 3.615144 1.517752 0.000000 15 C 4.665118 4.126089 2.690407 1.569576 0.000000 16 C 5.054346 5.045630 3.894916 2.590704 1.480374 17 C 5.792050 5.752532 4.993731 3.828187 2.452385 18 C 6.371369 5.898931 5.311701 4.372464 2.813406 19 C 5.845645 4.983860 4.515360 3.891363 2.431946 20 C 4.893553 3.915311 3.184486 2.685755 1.470508 21 C 5.480910 4.795795 2.598837 1.469956 1.583598 22 C 6.613141 6.179075 3.885573 2.621547 2.680581 23 C 8.507389 8.409098 6.088376 4.795002 4.887526 24 C 8.799010 8.383122 6.045442 4.836617 4.720226 25 C 10.198404 9.654530 7.327720 6.190906 5.948852 26 C 11.285724 10.871167 8.492765 7.334804 7.188439 27 C 12.577082 12.064241 9.701472 8.585640 8.356029 28 C 12.885309 12.174734 9.894715 8.853117 8.477995 29 C 11.953526 11.108889 8.921429 7.939133 7.463947 30 C 10.589489 9.805593 7.594237 6.569980 6.133662 31 C 14.281628 13.511550 11.255721 10.248156 9.833326 32 H 1.080193 3.135938 4.463113 4.874482 5.434477 33 H 3.149948 1.079563 2.877022 4.063634 4.431895 34 H 5.117949 5.456204 4.160521 2.759678 2.220106 35 H 7.433661 6.950227 6.347365 5.370231 3.804046 36 H 5.954832 4.895091 2.757273 2.179013 2.211792 37 H 9.280663 9.332884 7.031748 5.736356 5.864532 38 H 11.217912 10.982648 8.579402 7.389059 7.384383 39 H 13.429650 12.999802 10.607470 9.477844 9.305269 40 H 12.378376 11.390178 9.314927 8.419293 7.845088 41 H 9.912726 9.000485 6.897966 5.947643 5.404869 42 H 4.145197 2.666202 1.086451 2.176198 2.903670 43 H 3.903794 3.175359 1.093047 2.120813 3.559833 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770732 2.379686 1.349505 0.000000 20 C 2.440750 2.731050 2.351353 1.335195 0.000000 21 C 2.639733 3.731201 4.051671 3.634798 2.644965 22 C 3.101232 4.133159 4.636592 4.574343 3.861515 23 C 4.748677 5.587719 6.304105 6.610842 6.126786 24 C 4.820587 5.534767 5.942012 6.128604 5.730794 25 C 6.057923 6.586119 6.798581 7.010515 6.774633 26 C 7.172755 7.701328 8.023767 8.331778 8.101818 27 C 8.361914 8.778657 8.965359 9.276318 9.148142 28 C 8.594859 8.893660 8.852240 9.085038 9.063446 29 C 7.698743 7.957149 7.766825 7.897414 7.906112 30 C 6.390212 6.753499 6.663875 6.770610 6.674813 31 C 9.951832 10.174424 10.047335 10.284397 10.336604 32 H 5.584074 6.248943 6.956163 6.584510 5.737134 33 H 5.523384 6.140163 6.039610 4.948776 3.931296 34 H 1.082030 2.111659 3.398284 3.852576 3.429413 35 H 3.306665 2.186947 1.088400 2.159651 3.326932 36 H 3.479172 4.384178 4.366743 3.691854 2.712023 37 H 5.576878 6.360726 7.164740 7.577314 7.136777 38 H 7.271059 7.890279 8.394300 8.754680 8.444488 39 H 9.246299 9.672961 9.930933 10.292226 10.156017 40 H 8.159507 8.315142 7.938127 7.993700 8.096902 41 H 5.799110 6.123681 5.879480 5.861383 5.785023 42 H 4.303934 5.246192 5.267678 4.263361 2.959867 43 H 4.681604 5.881408 6.294674 5.548311 4.218423 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889206 2.423834 0.000000 24 C 3.612107 2.217249 1.367337 0.000000 25 C 4.863531 3.588525 2.540011 1.475884 0.000000 26 C 6.093395 4.721547 3.030112 2.508630 1.400381 27 C 7.278538 5.973939 4.411368 3.779825 2.421907 28 C 7.449890 6.309357 5.210814 4.270903 2.795154 29 C 6.489524 5.520479 4.950539 3.764978 2.421746 30 C 5.130022 4.135595 3.768222 2.485830 1.399849 31 C 8.828074 7.727499 6.622264 5.706385 4.230650 32 H 6.306798 7.326948 9.050529 9.462732 10.891034 33 H 5.012073 6.463532 8.798374 8.610865 9.787104 34 H 2.964109 3.082722 4.318832 4.694219 6.024083 35 H 4.879183 5.269232 6.686448 6.235548 6.900055 36 H 1.085153 2.128073 4.478494 3.909083 4.945381 37 H 4.932032 3.482942 1.080072 2.210753 2.943492 38 H 6.288634 4.841094 2.739096 2.738034 2.162194 39 H 8.220132 6.866029 5.073354 4.653928 3.404737 40 H 6.950222 6.156216 5.889920 4.632596 3.404626 41 H 4.479543 3.740986 4.033406 2.677372 2.146821 42 H 2.758499 4.154249 6.488568 6.216931 7.366933 43 H 3.075841 4.110071 6.089241 6.142229 7.427016 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721374 32 H 11.920407 13.238155 13.615087 12.733350 11.359456 33 H 11.057747 12.182163 12.177374 11.042216 9.794347 34 H 6.994743 8.256923 8.663534 7.911244 6.583997 35 H 8.078750 8.898768 8.693044 7.617429 6.647314 36 H 6.249348 7.317702 7.317632 6.245737 4.958576 37 H 2.924278 4.254501 5.284136 5.303610 4.303885 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406544 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871012 3.393065 2.145382 1.083350 42 H 8.609841 9.729648 9.773465 8.703653 7.437264 43 H 8.496287 9.720387 9.999849 9.115140 7.800448 31 32 33 34 35 31 C 0.000000 32 H 15.024420 0.000000 33 H 13.466179 4.165298 0.000000 34 H 10.051887 5.513881 6.078192 0.000000 35 H 9.798336 7.985848 7.036785 4.190486 0.000000 36 H 8.635312 6.878204 4.878374 3.973540 5.126621 37 H 6.624221 9.745083 9.776400 5.020598 7.487381 38 H 4.583604 11.783132 11.263377 6.933082 8.520470 39 H 2.674758 14.053469 13.154443 9.060913 9.851831 40 H 2.675944 13.200010 11.229134 8.494887 7.711908 41 H 4.597454 10.727455 8.922361 6.146731 5.894337 42 H 11.080981 5.194392 2.573179 4.780665 6.249043 43 H 11.362386 4.810604 3.530624 4.759374 7.313349 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588343 2.281594 0.000000 39 H 8.308008 4.708998 2.455021 0.000000 40 H 6.575966 6.321252 4.955649 4.301348 0.000000 41 H 4.178291 4.774432 4.294951 4.954973 2.477011 42 H 2.494200 7.495641 8.824405 10.685728 8.980949 43 H 3.216648 6.968725 8.502609 10.572994 9.570465 41 42 43 41 H 0.000000 42 H 6.641660 0.000000 43 H 7.199704 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248760 0.0642521 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8925116321 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8583945143 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000010 0.000002 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2288. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1224 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2288. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 2504 1730. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001516 -0.000000383 0.000000052 2 9 -0.000000242 -0.000002303 -0.000000107 3 9 -0.000001233 0.000001050 -0.000000090 4 8 0.000001375 0.000000555 0.000000194 5 1 0.000001524 0.000000694 0.000000091 6 7 0.000000324 0.000001976 -0.000000075 7 7 0.000001122 0.000001183 0.000000270 8 7 0.000000443 0.000001615 -0.000000075 9 7 0.000000077 -0.000000050 0.000000102 10 7 -0.000001468 -0.000001424 -0.000000160 11 6 0.000001153 0.000001507 0.000000418 12 6 -0.000000087 0.000001775 0.000000035 13 6 0.000000230 0.000001720 0.000000064 14 6 0.000000485 0.000000840 0.000000077 15 6 -0.000000341 -0.000000016 -0.000000150 16 6 0.000000099 -0.000000828 0.000000003 17 6 -0.000000361 -0.000001390 -0.000000100 18 6 -0.000001512 -0.000001437 -0.000000182 19 6 -0.000001815 -0.000000065 -0.000000195 20 6 -0.000000985 0.000000020 0.000000159 21 6 0.000000105 0.000000518 0.000000161 22 6 0.000000303 0.000000121 0.000000041 23 6 0.000001338 -0.000000601 -0.000000058 24 6 0.000000540 -0.000000351 -0.000000011 25 6 0.000000031 -0.000000616 -0.000000019 26 6 0.000000608 -0.000000942 -0.000000047 27 6 0.000000170 -0.000001021 -0.000000023 28 6 -0.000000737 -0.000001068 -0.000000112 29 6 -0.000001259 -0.000000752 0.000000016 30 6 -0.000000845 -0.000000620 -0.000000105 31 6 -0.000001083 -0.000001223 -0.000000169 32 1 0.000001515 0.000001091 0.000000148 33 1 -0.000000690 0.000002324 0.000000042 34 1 0.000000812 -0.000000920 -0.000000014 35 1 -0.000001803 -0.000001825 -0.000000227 36 1 -0.000000469 0.000001077 0.000000005 37 1 0.000001826 -0.000001014 0.000000061 38 1 0.000001275 -0.000001053 0.000000016 39 1 0.000000560 -0.000001389 -0.000000031 40 1 -0.000001896 -0.000000656 -0.000000137 41 1 -0.000001167 -0.000000285 -0.000000111 42 1 -0.000000313 0.000002016 0.000000081 43 1 0.000000878 0.000002152 0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002324 RMS 0.000000917 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 0.000000066 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 23 33 44 117 DE= 2.36D-11 DEPred=-1.73D-11 R=-1.37D+00 Trust test=-1.37D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00116 0.00213 0.00292 0.00438 0.00892 Eigenvalues --- 0.01064 0.01311 0.01492 0.01603 0.01753 Eigenvalues --- 0.01851 0.01896 0.01956 0.02015 0.02042 Eigenvalues --- 0.02099 0.02139 0.02146 0.02156 0.02170 Eigenvalues --- 0.02200 0.02214 0.02223 0.02267 0.02418 Eigenvalues --- 0.02443 0.02522 0.02548 0.02585 0.02612 Eigenvalues --- 0.02860 0.03527 0.04325 0.05096 0.05415 Eigenvalues --- 0.05750 0.05899 0.06588 0.06949 0.07167 Eigenvalues --- 0.07414 0.08183 0.09249 0.10051 0.11997 Eigenvalues --- 0.12687 0.14200 0.15566 0.15782 0.15871 Eigenvalues --- 0.15926 0.15972 0.16002 0.16007 0.16131 Eigenvalues --- 0.16551 0.17373 0.18249 0.19397 0.20403 Eigenvalues --- 0.21968 0.22297 0.22891 0.23167 0.23796 Eigenvalues --- 0.23878 0.24191 0.24470 0.24777 0.24922 Eigenvalues --- 0.25074 0.25230 0.25931 0.26828 0.27695 Eigenvalues --- 0.29632 0.30222 0.30714 0.31269 0.32096 Eigenvalues --- 0.33171 0.34127 0.34427 0.34852 0.34966 Eigenvalues --- 0.35065 0.35282 0.35317 0.35387 0.35435 Eigenvalues --- 0.35447 0.35481 0.35575 0.35677 0.35807 Eigenvalues --- 0.36172 0.36303 0.36652 0.40381 0.42230 Eigenvalues --- 0.42543 0.44064 0.44322 0.45837 0.46600 Eigenvalues --- 0.46662 0.48032 0.48194 0.49222 0.49554 Eigenvalues --- 0.50660 0.50816 0.51536 0.52291 0.53783 Eigenvalues --- 0.54303 0.56327 0.56894 0.58067 0.60117 Eigenvalues --- 0.64062 0.68369 1.28496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-6.90978439D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38490 0.61510 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002633 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 -0.00000 0.00000 -0.00000 3.29316 R2 3.24035 0.00000 0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 0.00000 0.00000 -0.00000 0.00000 2.53644 R4 2.55232 0.00000 -0.00000 0.00000 0.00000 2.55232 R5 1.84796 0.00000 0.00000 -0.00000 0.00000 1.84796 R6 2.60110 -0.00000 -0.00000 0.00000 -0.00000 2.60110 R7 2.55982 0.00000 -0.00000 0.00000 0.00000 2.55982 R8 2.49879 -0.00000 -0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 -0.00000 -0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 0.00000 0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 0.00000 -0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 0.00000 -0.00000 0.00000 0.00000 2.74550 R13 2.45932 0.00000 0.00000 -0.00000 0.00000 2.45932 R14 2.60198 -0.00000 -0.00000 0.00000 -0.00000 2.60198 R15 2.19162 -0.00000 -0.00000 0.00000 -0.00000 2.19162 R16 2.04127 -0.00000 0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 0.00000 -0.00000 0.00000 -0.00000 2.86814 R19 2.05309 0.00000 -0.00000 0.00000 -0.00000 2.05309 R20 2.06556 0.00000 0.00000 -0.00000 0.00000 2.06556 R21 2.96607 -0.00000 0.00000 -0.00000 0.00000 2.96607 R22 2.77781 0.00000 -0.00000 0.00000 -0.00000 2.77781 R23 2.79750 -0.00000 -0.00000 0.00000 -0.00000 2.79750 R24 2.77886 0.00000 -0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 0.00000 0.00000 0.00000 0.00000 2.99257 R26 2.54414 -0.00000 0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 -0.00000 -0.00000 0.00000 -0.00000 2.04474 R28 2.73954 -0.00000 -0.00000 0.00000 -0.00000 2.73954 R29 2.55019 0.00000 0.00000 -0.00000 0.00000 2.55019 R30 2.05678 -0.00000 0.00000 -0.00000 0.00000 2.05678 R31 2.52315 0.00000 0.00000 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0.02199 -0.00000 -0.00000 -0.00000 -0.00000 0.02199 D91 0.00888 0.00000 -0.00000 0.00000 -0.00000 0.00888 D92 -3.12012 -0.00000 -0.00000 -0.00000 -0.00000 -3.12012 D93 3.13415 0.00000 0.00000 -0.00000 0.00000 3.13415 D94 -0.00644 0.00000 0.00000 -0.00000 0.00000 -0.00644 D95 -0.00693 0.00000 0.00000 -0.00000 0.00000 -0.00693 D96 3.13567 -0.00000 0.00000 0.00000 0.00000 3.13567 D97 -0.00477 -0.00000 -0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D99 3.12443 -0.00000 0.00000 0.00000 0.00000 3.12443 D100 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 -0.00000 0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 -0.00000 0.00000 -3.13954 D103 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D104 -0.00421 0.00000 0.00000 -0.00000 0.00000 -0.00421 D105 0.00330 0.00000 -0.00000 0.00000 -0.00000 0.00330 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14146 -0.00000 -0.00000 0.00000 -0.00000 3.14146 D108 -0.00186 0.00000 -0.00000 0.00000 0.00000 -0.00186 D109 0.00092 -0.00000 -0.00000 -0.00000 -0.00000 0.00091 D110 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D111 -3.13895 -0.00000 -0.00000 0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 -0.00000 -0.00000 -0.00000 0.00163 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 0.000026 0.000004 NO Predicted change in Energy=-2.271008D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695280 5.257324 7.294687 2 9 0 -1.100816 8.022660 3.891001 3 9 0 3.912783 9.708384 3.997477 4 8 0 3.114902 5.640134 4.848032 5 1 0 3.295267 5.419607 3.912551 6 7 0 5.250503 7.453936 0.932554 7 7 0 4.383836 6.031066 2.448325 8 7 0 4.972032 7.081505 3.069421 9 7 0 2.056585 7.510314 8.469263 10 7 0 -0.504583 9.396268 15.391896 11 6 0 4.574701 6.304207 1.169923 12 6 0 5.477671 7.916550 2.150282 13 6 0 4.954537 7.172636 4.519312 14 6 0 3.552129 6.930098 5.046568 15 6 0 2.440549 8.033169 4.940783 16 6 0 1.079870 7.561373 4.598048 17 6 0 0.133637 8.438813 4.214285 18 6 0 0.374064 9.858612 4.381633 19 6 0 1.662496 10.257972 4.341407 20 6 0 2.679071 9.399449 4.452132 21 6 0 3.098845 7.552777 6.298596 22 6 0 2.318444 6.883482 7.359219 23 6 0 1.041572 5.476946 8.864619 24 6 0 1.332566 6.725916 9.338970 25 6 0 0.939175 7.282749 10.647945 26 6 0 0.403062 6.470688 11.655024 27 6 0 0.027907 7.009344 12.875156 28 6 0 0.191228 8.379801 13.107607 29 6 0 0.732441 9.200515 12.112284 30 6 0 1.102085 8.651019 10.894671 31 6 0 -0.193590 8.942240 14.371026 32 1 0 4.213569 5.649999 0.389915 33 1 0 5.989141 8.831492 2.408614 34 1 0 0.850601 6.506693 4.674693 35 1 0 -0.454833 10.488581 4.698941 36 1 0 3.738286 8.328404 6.707345 37 1 0 0.478284 4.686889 9.339036 38 1 0 0.285188 5.404497 11.496210 39 1 0 -0.385006 6.373623 13.649989 40 1 0 0.859534 10.261550 12.294724 41 1 0 1.521796 9.280146 10.118985 42 1 0 5.338639 8.148606 4.802724 43 1 0 5.601551 6.395963 4.935128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200992 0.000000 3 F 5.966645 5.290480 0.000000 4 O 2.854469 4.936053 4.232106 0.000000 5 H 3.745015 5.109002 4.333837 0.977900 0.000000 6 N 7.611929 7.029589 4.033085 4.814732 4.103880 7 N 5.595912 6.010755 4.018012 2.742556 1.924272 8 N 5.649568 6.200020 2.980568 2.947870 2.506854 9 N 2.566346 5.584994 5.317316 4.210811 5.164205 10 N 9.356016 11.597969 12.224702 11.763600 12.729024 11 C 6.848340 6.524480 4.474552 4.012542 3.153011 12 C 6.916854 6.805723 3.011921 4.247659 3.755424 13 C 4.689764 6.146920 2.790624 2.416791 2.488865 14 C 3.361562 4.917208 2.991578 1.376442 1.906189 15 C 3.715052 3.693701 2.421496 2.487966 2.935731 16 C 3.599894 2.338396 3.604960 2.809806 3.156747 17 C 4.695688 1.342226 3.992589 4.137896 4.382072 18 C 5.603869 2.405558 3.562679 5.052255 5.334626 19 C 5.807703 3.582650 2.341822 4.867297 5.124416 20 C 5.119098 4.061769 1.350629 3.805146 4.063248 21 C 2.869024 4.863585 3.256422 2.400542 3.206588 22 C 1.742666 5.001760 4.671542 2.913130 3.869966 23 C 1.714717 5.983926 7.059603 4.523085 5.441085 24 C 2.543111 6.106002 6.639592 4.952188 5.916474 25 C 3.989784 7.096853 7.678201 6.408663 7.374822 26 C 4.706869 8.059176 9.024347 7.374214 8.331597 27 C 6.082051 9.111305 10.059338 8.708559 9.671153 28 C 6.767723 9.313579 9.930236 9.180100 10.146273 29 C 6.299607 8.505156 8.730556 8.433374 9.386105 30 C 4.982864 7.368785 7.522588 7.048313 8.000130 31 C 8.198842 10.559337 11.183014 10.608367 11.574142 32 H 7.360153 6.791894 5.438333 4.591510 3.647646 33 H 7.421970 7.288291 2.757659 4.939310 4.599973 34 H 3.023041 2.592366 4.481786 2.430644 2.781907 35 H 6.223097 2.674103 4.491863 6.022680 6.354223 36 H 3.735020 5.607333 3.046010 3.327530 4.058108 37 H 2.446597 6.580427 8.095891 5.294294 6.157842 38 H 4.434277 8.161801 9.376241 7.229183 8.159209 39 H 6.779644 9.923182 11.079829 9.500622 10.453337 40 H 7.123280 8.915052 8.858479 9.049718 9.981885 41 H 4.918318 6.873657 6.585824 6.600805 7.521223 42 H 5.276690 6.504897 2.261502 3.352535 3.523523 43 H 4.703507 6.975534 3.834483 2.600441 2.705159 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185736 6.622383 6.151585 0.000000 10 N 15.683311 14.239285 13.681916 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815111 15.415073 12 C 1.322301 2.200080 1.340816 7.197109 14.605385 13 C 3.609925 2.432666 1.452858 4.910628 12.367685 14 C 4.481517 2.872431 2.438885 3.779966 11.382650 15 C 4.929225 3.741274 3.288779 3.587614 10.943381 16 C 5.553519 4.228397 4.209026 3.992854 11.062752 17 C 6.158089 5.194233 5.153937 4.760743 11.236682 18 C 6.438810 5.870780 5.529515 5.005407 11.054939 19 C 5.688294 5.371795 4.760349 4.974346 11.293895 20 C 4.773334 4.274045 3.541528 4.482595 11.393599 21 C 5.782198 4.334904 3.762778 2.408299 9.953454 22 C 7.086919 5.395307 5.048080 1.301417 8.877357 23 C 9.194631 7.255798 7.183832 2.306760 7.768978 24 C 9.303122 7.567962 7.258057 1.376907 6.866135 25 C 10.630413 8.981434 8.587110 2.459074 5.390405 26 C 11.808295 10.040076 9.744802 3.736848 4.831878 27 C 13.042198 11.342396 10.981896 4.876311 3.509263 28 C 13.216861 11.692510 11.194054 5.074426 2.595252 29 C 12.183997 10.806026 10.209687 4.228681 3.510613 30 C 10.857539 9.432645 8.869860 2.845151 4.833406 31 C 14.575518 13.098800 12.564723 6.476458 1.159756 32 H 2.150321 2.100299 3.131170 8.566750 16.166475 33 H 2.149884 3.228152 2.129233 7.344520 14.527664 34 H 5.853206 4.203176 4.460213 4.106143 11.182334 35 H 7.479679 6.953231 6.611684 5.421496 10.748717 36 H 6.033217 4.881981 4.038735 2.569386 9.724387 37 H 10.054828 8.033807 8.076883 3.349518 7.731842 38 H 11.850966 9.952674 9.787218 4.090810 5.633324 39 H 13.952032 12.179346 11.880546 5.838951 3.490690 40 H 12.500489 11.281368 10.589219 4.861726 3.493136 41 H 10.081112 8.808338 8.150737 2.477880 5.650069 42 H 3.933008 3.307388 2.068199 4.962136 12.158555 43 H 4.154893 2.792878 2.084976 5.128223 12.475204 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057803 3.615145 1.517752 0.000000 15 C 4.665115 4.126089 2.690407 1.569576 0.000000 16 C 5.054340 5.045628 3.894915 2.590704 1.480374 17 C 5.792041 5.752527 4.993729 3.828186 2.452385 18 C 6.371360 5.898927 5.311700 4.372463 2.813406 19 C 5.845640 4.983859 4.515361 3.891364 2.431947 20 C 4.893550 3.915311 3.184487 2.685755 1.470507 21 C 5.480909 4.795795 2.598837 1.469956 1.583599 22 C 6.613142 6.179076 3.885573 2.621547 2.680583 23 C 8.507391 8.409100 6.088379 4.795004 4.887525 24 C 8.799011 8.383122 6.045439 4.836617 4.720231 25 C 10.198406 9.654529 7.327715 6.190906 5.948861 26 C 11.285727 10.871168 8.492764 7.334805 7.188444 27 C 12.577084 12.064240 9.701469 8.585640 8.356036 28 C 12.885310 12.174730 9.894705 8.853115 8.478007 29 C 11.953528 11.108882 8.921414 7.939130 7.463964 30 C 10.589491 9.805587 7.594222 6.569977 6.133678 31 C 14.281629 13.511544 11.255709 10.248153 9.833340 32 H 1.080193 3.135937 4.463112 4.874482 5.434474 33 H 3.149947 1.079563 2.877022 4.063635 4.431896 34 H 5.117943 5.456201 4.160519 2.759677 2.220106 35 H 7.433650 6.950223 6.347365 5.370232 3.804046 36 H 5.954830 4.895090 2.757274 2.179012 2.211792 37 H 9.280666 9.332887 7.031751 5.736357 5.864529 38 H 11.217914 10.982653 8.579409 7.389063 7.384383 39 H 13.429652 12.999802 10.607469 9.477845 9.305273 40 H 12.378377 11.390168 9.314906 8.419288 7.845109 41 H 9.912727 9.000476 6.897946 5.947638 5.404890 42 H 4.145196 2.666201 1.086451 2.176198 2.903671 43 H 3.903794 3.175358 1.093047 2.120813 3.559833 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770733 2.379687 1.349505 0.000000 20 C 2.440749 2.731049 2.351353 1.335196 0.000000 21 C 2.639735 3.731203 4.051673 3.634799 2.644964 22 C 3.101237 4.133164 4.636597 4.574346 3.861515 23 C 4.748677 5.587720 6.304104 6.610839 6.126783 24 C 4.820600 5.534785 5.942028 6.128613 5.730797 25 C 6.057943 6.586149 6.798609 7.010532 6.774640 26 C 7.172766 7.701344 8.023782 8.331787 8.101821 27 C 8.361931 8.778682 8.965383 9.276332 9.148148 28 C 8.594888 8.893704 8.852284 9.085065 9.063459 29 C 7.698782 7.957208 7.766885 7.897452 7.906129 30 C 6.390249 6.753553 6.663930 6.770644 6.674829 31 C 9.951864 10.174473 10.047385 10.284428 10.336618 32 H 5.584067 6.248931 6.956151 6.584503 5.737131 33 H 5.523384 6.140161 6.039609 4.948777 3.931298 34 H 1.082030 2.111658 3.398284 3.852577 3.429413 35 H 3.306665 2.186946 1.088400 2.159651 3.326932 36 H 3.479173 4.384180 4.366745 3.691855 2.712020 37 H 5.576875 6.360722 7.164735 7.577309 7.136772 38 H 7.271057 7.890277 8.394299 8.754679 8.444486 39 H 9.246310 9.672978 9.930949 10.292236 10.156020 40 H 8.159554 8.315215 7.938202 7.993748 8.096924 41 H 5.799158 6.123750 5.879551 5.861429 5.785045 42 H 4.303934 5.246191 5.267679 4.263363 2.959868 43 H 4.681603 5.881406 6.294674 5.548313 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540012 1.475885 0.000000 26 C 6.093396 4.721549 3.030112 2.508630 1.400382 27 C 7.278539 5.973940 4.411368 3.779826 2.421907 28 C 7.449888 6.309356 5.210816 4.270903 2.795154 29 C 6.489521 5.520478 4.950541 3.764978 2.421746 30 C 5.130019 4.135594 3.768224 2.485830 1.399849 31 C 8.828072 7.727499 6.622266 5.706386 4.230650 32 H 6.306797 7.326949 9.050531 9.462735 10.891038 33 H 5.012074 6.463533 8.798376 8.610863 9.787100 34 H 2.964112 3.082728 4.318834 4.694233 6.024105 35 H 4.879187 5.269239 6.686448 6.235568 6.900091 36 H 1.085153 2.128073 4.478494 3.909080 4.945376 37 H 4.932031 3.482942 1.080072 2.210753 2.943493 38 H 6.288638 4.841097 2.739094 2.738035 2.162194 39 H 8.220133 6.866031 5.073354 4.653928 3.404737 40 H 6.950217 6.156214 5.889923 4.632596 3.404626 41 H 4.479538 3.740983 4.033408 2.677372 2.146821 42 H 2.758499 4.154249 6.488569 6.216927 7.366925 43 H 3.075842 4.110072 6.089245 6.142225 7.427006 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412595 2.787701 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454822 3.721374 32 H 11.920410 13.238158 13.615092 12.733356 11.359461 33 H 11.057747 12.182161 12.177367 11.042205 9.794338 34 H 6.994755 8.256941 8.663564 7.911283 6.584034 35 H 8.078770 8.898799 8.693101 7.617506 6.647383 36 H 6.249348 7.317700 7.317624 6.245722 4.958562 37 H 2.924277 4.254501 5.284139 5.303613 4.303888 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609839 9.729643 9.773452 8.703633 7.437245 43 H 8.496286 9.720381 9.999831 9.115115 7.800425 31 32 33 34 35 31 C 0.000000 32 H 15.024426 0.000000 33 H 13.466170 4.165298 0.000000 34 H 10.051920 5.513874 6.078191 0.000000 35 H 9.798400 7.985835 7.036785 4.190486 0.000000 36 H 8.635303 6.878202 4.878374 3.973541 5.126626 37 H 6.624224 9.745086 9.776402 5.020598 7.487377 38 H 4.583604 11.783133 11.263382 6.933082 8.520470 39 H 2.674758 14.053472 13.154443 9.060925 9.851853 40 H 2.675944 13.200016 11.229118 8.494934 7.712005 41 H 4.597454 10.727461 8.922347 6.146777 5.894426 42 H 11.080966 5.194392 2.573179 4.780665 6.249045 43 H 11.362366 4.810605 3.530623 4.759372 7.313350 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588349 2.281588 0.000000 39 H 8.308009 4.708997 2.455021 0.000000 40 H 6.575946 6.321256 4.955649 4.301348 0.000000 41 H 4.178269 4.774437 4.294951 4.954973 2.477011 42 H 2.494200 7.495643 8.824412 10.685727 8.980923 43 H 3.216651 6.968731 8.502619 10.572993 9.570431 41 42 43 41 H 0.000000 42 H 6.641634 0.000000 43 H 7.199673 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248752 0.0642519 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8920010099 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8578839044 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 184. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1874 1805. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1347. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1805 1312. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001575 -0.000000333 0.000000102 2 9 -0.000000138 -0.000002248 -0.000000090 3 9 -0.000001416 0.000000983 -0.000000031 4 8 0.000001321 0.000000503 0.000000115 5 1 0.000001525 0.000000625 0.000000136 6 7 0.000000252 0.000001774 0.000000061 7 7 0.000001209 0.000001315 0.000000141 8 7 0.000000446 0.000001634 0.000000137 9 7 -0.000000108 0.000000028 0.000000015 10 7 -0.000001477 -0.000001432 -0.000000294 11 6 0.000000989 0.000001364 0.000000139 12 6 -0.000000047 0.000001966 0.000000131 13 6 0.000000389 0.000001735 0.000000088 14 6 0.000000504 0.000000862 0.000000022 15 6 -0.000000119 0.000000156 -0.000000034 16 6 0.000000092 -0.000000820 -0.000000044 17 6 -0.000000632 -0.000001490 -0.000000129 18 6 -0.000001372 -0.000001224 -0.000000147 19 6 -0.000001573 -0.000000559 -0.000000090 20 6 -0.000001079 0.000000377 -0.000000130 21 6 0.000000029 0.000000587 0.000000055 22 6 0.000000463 0.000000105 0.000000015 23 6 0.000001368 -0.000000616 0.000000081 24 6 0.000000477 -0.000000464 0.000000034 25 6 0.000000099 -0.000000645 -0.000000017 26 6 0.000000685 -0.000000943 -0.000000065 27 6 0.000000221 -0.000001411 -0.000000086 28 6 -0.000000699 -0.000001119 -0.000000270 29 6 -0.000001209 -0.000000577 -0.000000353 30 6 -0.000000868 -0.000000601 -0.000000127 31 6 -0.000001247 -0.000001038 0.000000368 32 1 0.000001476 0.000001085 0.000000144 33 1 -0.000000658 0.000002345 0.000000073 34 1 0.000000775 -0.000000998 0.000000007 35 1 -0.000001863 -0.000001810 -0.000000164 36 1 -0.000000468 0.000001018 0.000000025 37 1 0.000001851 -0.000001006 0.000000062 38 1 0.000001361 -0.000001040 0.000000075 39 1 0.000000621 -0.000001405 0.000000037 40 1 -0.000002019 -0.000000579 -0.000000148 41 1 -0.000001279 -0.000000277 -0.000000089 42 1 -0.000000304 0.000001992 0.000000083 43 1 0.000000848 0.000002183 0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002345 RMS 0.000000923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000445 RMS 0.000000107 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 32 33 44 118 DE= -1.32D-11 DEPred=-2.27D-11 R= 5.81D-01 Trust test= 5.81D-01 RLast= 6.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00123 0.00230 0.00285 0.00419 0.00923 Eigenvalues --- 0.01029 0.01294 0.01478 0.01599 0.01684 Eigenvalues --- 0.01845 0.01879 0.01945 0.02026 0.02052 Eigenvalues --- 0.02099 0.02131 0.02146 0.02156 0.02169 Eigenvalues --- 0.02200 0.02214 0.02222 0.02264 0.02414 Eigenvalues --- 0.02422 0.02502 0.02544 0.02563 0.02615 Eigenvalues --- 0.02703 0.03464 0.03990 0.05098 0.05459 Eigenvalues --- 0.05728 0.05798 0.06553 0.06872 0.07160 Eigenvalues --- 0.07374 0.08173 0.09207 0.10098 0.11998 Eigenvalues --- 0.12655 0.13789 0.15464 0.15782 0.15833 Eigenvalues --- 0.15915 0.15972 0.16002 0.16008 0.16115 Eigenvalues --- 0.16548 0.17385 0.18368 0.19347 0.20362 Eigenvalues --- 0.21963 0.22228 0.22895 0.23152 0.23789 Eigenvalues --- 0.23894 0.24032 0.24280 0.24745 0.24877 Eigenvalues --- 0.25073 0.25169 0.25883 0.26360 0.27763 Eigenvalues --- 0.28920 0.29674 0.30707 0.30779 0.31998 Eigenvalues --- 0.33176 0.33830 0.34305 0.34868 0.34965 Eigenvalues --- 0.34999 0.35253 0.35311 0.35386 0.35430 Eigenvalues --- 0.35445 0.35471 0.35591 0.35686 0.35788 Eigenvalues --- 0.36162 0.36260 0.36700 0.39941 0.42200 Eigenvalues --- 0.42531 0.43198 0.44057 0.45849 0.46222 Eigenvalues --- 0.46596 0.47617 0.48024 0.48921 0.49458 Eigenvalues --- 0.50174 0.50683 0.51509 0.52232 0.53801 Eigenvalues --- 0.54042 0.56297 0.56813 0.57993 0.59973 Eigenvalues --- 0.64070 0.68186 1.28397 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-3.49106075D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28372 0.71628 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001870 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24034 -0.00000 0.00000 -0.00000 0.00000 3.24034 R3 2.53644 -0.00000 -0.00000 0.00000 -0.00000 2.53644 R4 2.55232 -0.00000 -0.00000 0.00000 -0.00000 2.55232 R5 1.84796 -0.00000 -0.00000 0.00000 -0.00000 1.84796 R6 2.60110 0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 -0.00000 -0.00000 0.00000 -0.00000 2.55982 R8 2.49879 0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 0.00000 -0.00000 0.00000 2.49655 R11 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 -0.00000 -0.00000 0.00000 -0.00000 2.74550 R13 2.45932 0.00000 -0.00000 0.00000 0.00000 2.45932 R14 2.60198 0.00000 0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 -0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 0.00000 0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86814 -0.00000 0.00000 -0.00000 0.00000 2.86814 R19 2.05309 -0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 0.00000 -0.00000 0.00000 0.00000 2.06556 R21 2.96607 0.00000 -0.00000 -0.00000 -0.00000 2.96607 R22 2.77781 0.00000 0.00000 0.00000 0.00000 2.77781 R23 2.79750 0.00000 0.00000 -0.00000 0.00000 2.79750 R24 2.77886 0.00000 0.00000 -0.00000 0.00000 2.77886 R25 2.99257 -0.00000 -0.00000 0.00000 -0.00000 2.99257 R26 2.54414 0.00000 0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 0.00000 0.00000 -0.00000 0.00000 2.04474 R28 2.73954 0.00000 0.00000 -0.00000 0.00000 2.73954 R29 2.55019 -0.00000 -0.00000 0.00000 -0.00000 2.55019 R30 2.05678 0.00000 -0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 -0.00000 -0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 0.00091 D110 3.14149 -0.00000 -0.00000 0.00000 0.00000 3.14149 D111 -3.13895 0.00000 0.00000 -0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 0.00000 0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.553072D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695298 5.257316 7.294692 2 9 0 -1.100816 8.022682 3.891031 3 9 0 3.912792 9.708380 3.997476 4 8 0 3.114899 5.640132 4.848027 5 1 0 3.295260 5.419606 3.912545 6 7 0 5.250492 7.453934 0.932546 7 7 0 4.383827 6.031064 2.448318 8 7 0 4.972028 7.081499 3.069413 9 7 0 2.056591 7.510311 8.469262 10 7 0 -0.504614 9.396275 15.391879 11 6 0 4.574687 6.304206 1.169915 12 6 0 5.477666 7.916545 2.150274 13 6 0 4.954539 7.172628 4.519304 14 6 0 3.552132 6.930093 5.046565 15 6 0 2.440557 8.033170 4.940789 16 6 0 1.079873 7.561382 4.598061 17 6 0 0.133641 8.438827 4.214308 18 6 0 0.374077 9.858625 4.381659 19 6 0 1.662510 10.257978 4.341426 20 6 0 2.679083 9.399450 4.452141 21 6 0 3.098857 7.552771 6.298598 22 6 0 2.318455 6.883476 7.359221 23 6 0 1.041587 5.476940 8.864623 24 6 0 1.332574 6.725912 9.338970 25 6 0 0.939176 7.282748 10.647942 26 6 0 0.403080 6.470684 11.655028 27 6 0 0.027917 7.009342 12.875157 28 6 0 0.191212 8.379804 13.107597 29 6 0 0.732409 9.200520 12.112267 30 6 0 1.102061 8.651023 10.894657 31 6 0 -0.193614 8.942246 14.371012 32 1 0 4.213551 5.650000 0.389908 33 1 0 5.989140 8.831485 2.408606 34 1 0 0.850600 6.506702 4.674704 35 1 0 -0.454814 10.488596 4.698976 36 1 0 3.738302 8.328394 6.707346 37 1 0 0.478300 4.686882 9.339041 38 1 0 0.285227 5.404489 11.496222 39 1 0 -0.384982 6.373620 13.649995 40 1 0 0.859482 10.261559 12.294699 41 1 0 1.521759 9.280151 10.118966 42 1 0 5.338645 8.148596 4.802717 43 1 0 5.601552 6.395952 4.935116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201001 0.000000 3 F 5.966648 5.290480 0.000000 4 O 2.854468 4.936055 4.232105 0.000000 5 H 3.745015 5.109007 4.333837 0.977900 0.000000 6 N 7.611928 7.029596 4.033084 4.814731 4.103878 7 N 5.595911 6.010763 4.018012 2.742556 1.924271 8 N 5.649566 6.200025 2.980568 2.947870 2.506853 9 N 2.566346 5.584974 5.317317 4.210811 5.164205 10 N 9.356016 11.597919 12.224701 11.763601 12.729024 11 C 6.848340 6.524490 4.474551 4.012541 3.153010 12 C 6.916853 6.805727 3.011919 4.247658 3.755423 13 C 4.689760 6.146922 2.790624 2.416791 2.488865 14 C 3.361561 4.917208 2.991578 1.376442 1.906189 15 C 3.715056 3.693701 2.421496 2.487966 2.935732 16 C 3.599902 2.338396 3.604960 2.809807 3.156750 17 C 4.695696 1.342226 3.992588 4.137897 4.382076 18 C 5.603877 2.405558 3.562679 5.052256 5.334629 19 C 5.807709 3.582650 2.341822 4.867297 5.124417 20 C 5.119102 4.061769 1.350629 3.805146 4.063249 21 C 2.869024 4.863583 3.256425 2.400542 3.206589 22 C 1.742666 5.001754 4.671544 2.913130 3.869966 23 C 1.714717 5.983920 7.059605 4.523084 5.441084 24 C 2.543111 6.105983 6.639593 4.952188 5.916473 25 C 3.989784 7.096824 7.678202 6.408663 7.374821 26 C 4.706869 8.059159 9.024348 7.374214 8.331597 27 C 6.082050 9.111279 10.059338 8.708559 9.671153 28 C 6.767722 9.313536 9.930235 9.180100 10.146273 29 C 6.299607 8.505101 8.730555 8.433375 9.386104 30 C 4.982863 7.368735 7.522588 7.048313 8.000129 31 C 8.198841 10.559290 11.183014 10.608368 11.574142 32 H 7.360153 6.791905 5.438332 4.591510 3.647645 33 H 7.421968 7.288293 2.757657 4.939309 4.599971 34 H 3.023048 2.592366 4.481786 2.430645 2.781911 35 H 6.223104 2.674103 4.491863 6.022680 6.354226 36 H 3.735019 5.607331 3.046014 3.327530 4.058108 37 H 2.446598 6.580424 8.095894 5.294293 6.157841 38 H 4.434277 8.161800 9.376241 7.229182 8.159209 39 H 6.779644 9.923165 11.079829 9.500622 10.453337 40 H 7.123279 8.914985 8.858477 9.049719 9.981885 41 H 4.918317 6.873594 6.585823 6.600806 7.521222 42 H 5.276686 6.504897 2.261503 3.352535 3.523523 43 H 4.703500 6.975536 3.834483 2.600441 2.705159 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185736 6.622384 6.151587 0.000000 10 N 15.683311 14.239287 13.681921 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815111 15.415072 12 C 1.322301 2.200080 1.340816 7.197110 14.605389 13 C 3.609925 2.432666 1.452858 4.910631 12.367694 14 C 4.481517 2.872431 2.438885 3.779967 11.382652 15 C 4.929226 3.741276 3.288780 3.587608 10.943371 16 C 5.553522 4.228401 4.209028 3.992842 11.062728 17 C 6.158095 5.194240 5.153941 4.760726 11.236645 18 C 6.438816 5.870786 5.529518 5.005390 11.054900 19 C 5.688298 5.371799 4.760351 4.974335 11.293869 20 C 4.773335 4.274048 3.541529 4.482589 11.393587 21 C 5.782198 4.334904 3.762779 2.408299 9.953456 22 C 7.086919 5.395307 5.048081 1.301417 8.877357 23 C 9.194631 7.255797 7.183831 2.306760 7.768977 24 C 9.303121 7.567961 7.258058 1.376907 6.866135 25 C 10.630412 8.981434 8.587112 2.459074 5.390405 26 C 11.808294 10.040075 9.744802 3.736847 4.831879 27 C 13.042197 11.342396 10.981897 4.876310 3.509264 28 C 13.216861 11.692511 11.194058 5.074426 2.595252 29 C 12.183998 10.806027 10.209693 4.228682 3.510613 30 C 10.857540 9.432647 8.869865 2.845153 4.833406 31 C 14.575519 13.098801 12.564728 6.476459 1.159755 32 H 2.150321 2.100299 3.131170 8.566750 16.166472 33 H 2.149884 3.228152 2.129233 7.344521 14.527670 34 H 5.853209 4.203180 4.460216 4.106131 11.182311 35 H 7.479685 6.953237 6.611687 5.421476 10.748666 36 H 6.033218 4.881982 4.038735 2.569389 9.724393 37 H 10.054827 8.033805 8.076882 3.349518 7.731840 38 H 11.850964 9.952673 9.787215 4.090807 5.633324 39 H 13.952031 12.179345 11.880546 5.838950 3.490690 40 H 12.500490 11.281370 10.589226 4.861728 3.493136 41 H 10.081113 8.808340 8.150744 2.477883 5.650070 42 H 3.933008 3.307388 2.068199 4.962140 12.158566 43 H 4.154893 2.792877 2.084976 5.128229 12.475219 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057803 3.615145 1.517752 0.000000 15 C 4.665117 4.126089 2.690407 1.569576 0.000000 16 C 5.054344 5.045630 3.894916 2.590704 1.480374 17 C 5.792048 5.752531 4.993730 3.828187 2.452385 18 C 6.371367 5.898930 5.311701 4.372463 2.813406 19 C 5.845645 4.983861 4.515361 3.891364 2.431946 20 C 4.893552 3.915312 3.184486 2.685755 1.470507 21 C 5.480910 4.795796 2.598837 1.469956 1.583599 22 C 6.613142 6.179076 3.885573 2.621547 2.680581 23 C 8.507390 8.409099 6.088378 4.795003 4.887525 24 C 8.799010 8.383122 6.045441 4.836617 4.720227 25 C 10.198405 9.654530 7.327719 6.190906 5.948854 26 C 11.285725 10.871167 8.492765 7.334805 7.188440 27 C 12.577083 12.064240 9.701471 8.585640 8.356031 28 C 12.885309 12.174733 9.894712 8.853116 8.477998 29 C 11.953527 11.108887 8.921425 7.939132 7.463951 30 C 10.589489 9.805591 7.594233 6.569979 6.133666 31 C 14.281628 13.511548 11.255718 10.248155 9.833330 32 H 1.080193 3.135937 4.463112 4.874482 5.434476 33 H 3.149947 1.079563 2.877022 4.063634 4.431895 34 H 5.117947 5.456203 4.160520 2.759678 2.220106 35 H 7.433658 6.950227 6.347365 5.370231 3.804046 36 H 5.954831 4.895091 2.757273 2.179013 2.211792 37 H 9.280665 9.332886 7.031750 5.736357 5.864530 38 H 11.217913 10.982650 8.579404 7.389060 7.384383 39 H 13.429651 12.999802 10.607470 9.477844 9.305270 40 H 12.378376 11.390174 9.314921 8.419291 7.845094 41 H 9.912726 9.000482 6.897960 5.947641 5.404874 42 H 4.145196 2.666201 1.086451 2.176198 2.903670 43 H 3.903794 3.175358 1.093047 2.120814 3.559833 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770733 2.379687 1.349505 0.000000 20 C 2.440750 2.731049 2.351353 1.335196 0.000000 21 C 2.639734 3.731201 4.051671 3.634798 2.644965 22 C 3.101233 4.133159 4.636592 4.574343 3.861514 23 C 4.748675 5.587716 6.304101 6.610838 6.126783 24 C 4.820590 5.534770 5.942014 6.128605 5.730793 25 C 6.057928 6.586126 6.798586 7.010517 6.774633 26 C 7.172758 7.701331 8.023769 8.331779 8.101817 27 C 8.361919 8.778663 8.965364 9.276320 9.148142 28 C 8.594867 8.893671 8.852250 9.085043 9.063448 29 C 7.698754 7.957164 7.766840 7.897423 7.906115 30 C 6.390222 6.753512 6.663888 6.770617 6.674815 31 C 9.951841 10.174437 10.047348 10.284404 10.336607 32 H 5.584072 6.248940 6.956160 6.584509 5.737134 33 H 5.523384 6.140163 6.039610 4.948777 3.931297 34 H 1.082030 2.111659 3.398284 3.852576 3.429413 35 H 3.306665 2.186947 1.088400 2.159651 3.326932 36 H 3.479172 4.384178 4.366743 3.691854 2.712021 37 H 5.576875 6.360721 7.164734 7.577310 7.136773 38 H 7.271058 7.890277 8.394297 8.754677 8.444486 39 H 9.246302 9.672965 9.930936 10.292227 10.156016 40 H 8.159520 8.315161 7.938146 7.993711 8.096906 41 H 5.799123 6.123699 5.879498 5.861393 5.785027 42 H 4.303933 5.246191 5.267678 4.263361 2.959867 43 H 4.681604 5.881408 6.294674 5.548312 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540011 1.475884 0.000000 26 C 6.093395 4.721548 3.030112 2.508630 1.400381 27 C 7.278538 5.973940 4.411368 3.779826 2.421907 28 C 7.449889 6.309357 5.210815 4.270903 2.795154 29 C 6.489523 5.520478 4.950539 3.764978 2.421746 30 C 5.130021 4.135595 3.768222 2.485830 1.399849 31 C 8.828073 7.727499 6.622265 5.706386 4.230650 32 H 6.306798 7.326949 9.050530 9.462733 10.891035 33 H 5.012073 6.463533 8.798375 8.610864 9.787102 34 H 2.964110 3.082724 4.318831 4.694223 6.024090 35 H 4.879184 5.269233 6.686444 6.235551 6.900063 36 H 1.085153 2.128073 4.478494 3.909082 4.945380 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288635 4.841095 2.739096 2.738034 2.162194 39 H 8.220132 6.866030 5.073354 4.653928 3.404737 40 H 6.950220 6.156215 5.889921 4.632596 3.404626 41 H 4.479542 3.740985 4.033406 2.677372 2.146821 42 H 2.758499 4.154249 6.488569 6.216930 7.366931 43 H 3.075841 4.110072 6.089244 6.142229 7.427014 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920408 13.238156 13.615089 12.733352 11.359457 33 H 11.057746 12.182162 12.177371 11.042212 9.794344 34 H 6.994747 8.256929 8.663543 7.911256 6.584008 35 H 8.078754 8.898774 8.693058 7.617449 6.647331 36 H 6.249348 7.317701 7.317629 6.245732 4.958572 37 H 2.924278 4.254501 5.284137 5.303611 4.303885 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609840 9.729646 9.773461 8.703647 7.437258 43 H 8.496288 9.720386 9.999844 9.115133 7.800442 31 32 33 34 35 31 C 0.000000 32 H 15.024422 0.000000 33 H 13.466175 4.165298 0.000000 34 H 10.051898 5.513879 6.078191 0.000000 35 H 9.798352 7.985845 7.036786 4.190486 0.000000 36 H 8.635309 6.878203 4.878374 3.973540 5.126622 37 H 6.624223 9.745085 9.776401 5.020596 7.487375 38 H 4.583604 11.783133 11.263378 6.933082 8.520467 39 H 2.674758 14.053471 13.154442 9.060917 9.851835 40 H 2.675944 13.200011 11.229129 8.494901 7.711934 41 H 4.597454 10.727456 8.922356 6.146744 5.894360 42 H 11.080976 5.194392 2.573179 4.780665 6.249043 43 H 11.362381 4.810604 3.530623 4.759373 7.313349 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588344 2.281594 0.000000 39 H 8.308008 4.708998 2.455021 0.000000 40 H 6.575960 6.321253 4.955649 4.301348 0.000000 41 H 4.178284 4.774433 4.294951 4.954973 2.477011 42 H 2.494200 7.495642 8.824407 10.685727 8.980941 43 H 3.216649 6.968729 8.502613 10.572994 9.570455 41 42 43 41 H 0.000000 42 H 6.641652 0.000000 43 H 7.199696 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248758 0.0642520 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8924095003 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8582923843 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1805. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3097 1138. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1805. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2498 1751. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001524 -0.000000270 0.000000074 2 9 -0.000000224 -0.000002282 -0.000000143 3 9 -0.000001219 0.000001080 -0.000000049 4 8 0.000001355 0.000000560 0.000000133 5 1 0.000001529 0.000000626 0.000000121 6 7 0.000000302 0.000001778 0.000000177 7 7 0.000001135 0.000001243 0.000000105 8 7 0.000000502 0.000001734 0.000000131 9 7 0.000000038 -0.000000043 -0.000000055 10 7 -0.000001455 -0.000001407 -0.000000172 11 6 0.000001046 0.000001340 0.000000099 12 6 -0.000000082 0.000002004 0.000000019 13 6 0.000000350 0.000001726 0.000000136 14 6 0.000000451 0.000000820 0.000000112 15 6 -0.000000286 0.000000066 -0.000000019 16 6 0.000000100 -0.000000788 -0.000000040 17 6 -0.000000361 -0.000001461 -0.000000066 18 6 -0.000001404 -0.000001291 -0.000000144 19 6 -0.000001723 -0.000000399 -0.000000137 20 6 -0.000001209 0.000000145 -0.000000032 21 6 0.000000062 0.000000606 0.000000013 22 6 0.000000463 0.000000161 0.000000060 23 6 0.000001305 -0.000000695 0.000000056 24 6 0.000000501 -0.000000415 -0.000000001 25 6 0.000000070 -0.000000666 -0.000000021 26 6 0.000000553 -0.000000965 0.000000005 27 6 0.000000174 -0.000001184 -0.000000063 28 6 -0.000000708 -0.000001031 -0.000000107 29 6 -0.000001197 -0.000000726 -0.000000128 30 6 -0.000000812 -0.000000497 -0.000000063 31 6 -0.000001143 -0.000001229 -0.000000104 32 1 0.000001486 0.000001075 0.000000155 33 1 -0.000000677 0.000002315 0.000000076 34 1 0.000000790 -0.000000928 0.000000002 35 1 -0.000001829 -0.000001826 -0.000000226 36 1 -0.000000503 0.000001017 0.000000017 37 1 0.000001825 -0.000001011 0.000000078 38 1 0.000001272 -0.000001040 0.000000025 39 1 0.000000565 -0.000001392 -0.000000036 40 1 -0.000001915 -0.000000635 -0.000000145 41 1 -0.000001204 -0.000000295 -0.000000083 42 1 -0.000000293 0.000001997 0.000000073 43 1 0.000000844 0.000002180 0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002315 RMS 0.000000914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000030 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 33 44 119 DE= 1.77D-11 DEPred=-4.55D-11 R=-3.90D-01 Trust test=-3.90D-01 RLast= 4.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00069 0.00216 0.00299 0.00460 0.00895 Eigenvalues --- 0.01079 0.01306 0.01482 0.01602 0.01754 Eigenvalues --- 0.01855 0.01883 0.01962 0.02008 0.02041 Eigenvalues --- 0.02098 0.02140 0.02146 0.02156 0.02168 Eigenvalues --- 0.02200 0.02214 0.02223 0.02270 0.02413 Eigenvalues --- 0.02438 0.02518 0.02547 0.02581 0.02611 Eigenvalues --- 0.02866 0.03556 0.04223 0.05024 0.05380 Eigenvalues --- 0.05637 0.05769 0.06597 0.06857 0.07190 Eigenvalues --- 0.07402 0.08187 0.09216 0.10086 0.12024 Eigenvalues --- 0.12670 0.14125 0.15502 0.15781 0.15883 Eigenvalues --- 0.15925 0.15972 0.16002 0.16008 0.16136 Eigenvalues --- 0.16551 0.17390 0.18285 0.19329 0.20393 Eigenvalues --- 0.21956 0.22290 0.22876 0.23158 0.23791 Eigenvalues --- 0.23885 0.24180 0.24494 0.24773 0.24907 Eigenvalues --- 0.25069 0.25259 0.25925 0.26755 0.27655 Eigenvalues --- 0.29628 0.30183 0.30770 0.31342 0.32128 Eigenvalues --- 0.33143 0.34130 0.34514 0.34847 0.34968 Eigenvalues --- 0.35095 0.35307 0.35325 0.35389 0.35433 Eigenvalues --- 0.35466 0.35473 0.35588 0.35696 0.35857 Eigenvalues --- 0.36165 0.36448 0.36706 0.40375 0.42238 Eigenvalues --- 0.42534 0.43675 0.44102 0.45838 0.46598 Eigenvalues --- 0.46669 0.48030 0.48388 0.49025 0.49555 Eigenvalues --- 0.50581 0.50873 0.51558 0.52311 0.53768 Eigenvalues --- 0.54220 0.56358 0.56921 0.58004 0.60404 Eigenvalues --- 0.64036 0.69545 1.28479 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-2.36742107D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78535 0.21465 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000332 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 -0.00000 0.00000 0.00000 3.29316 R2 3.24034 0.00000 -0.00000 0.00000 0.00000 3.24034 R3 2.53644 0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 -0.00000 -0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 -0.00000 0.00000 0.00000 0.00000 2.55982 R8 2.49879 -0.00000 -0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 0.00000 -0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 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0.00000 -0.00000 0.00000 2.52315 R32 2.79137 -0.00000 -0.00000 -0.00000 -0.00000 2.79137 R33 2.05064 -0.00000 -0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04104 0.00000 -0.00000 0.00000 0.00000 2.04104 R36 2.78902 0.00000 0.00000 0.00000 0.00000 2.78902 R37 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R38 2.64533 0.00000 0.00000 0.00000 0.00000 2.64533 R39 2.61822 -0.00000 -0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 -0.00000 -0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 0.00000 -0.00000 0.00000 0.00000 2.64485 R42 2.04842 0.00000 -0.00000 0.00000 0.00000 2.04842 R43 2.64369 0.00000 -0.00000 0.00000 0.00000 2.64369 R44 2.71270 0.00000 -0.00000 0.00000 0.00000 2.71270 R45 2.61928 -0.00000 -0.00000 -0.00000 -0.00000 2.61928 R46 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 R47 2.04723 -0.00000 -0.00000 -0.00000 -0.00000 2.04723 A1 1.55370 0.00000 0.00000 0.00000 0.00000 1.55370 A2 1.86579 -0.00000 -0.00000 -0.00000 -0.00000 1.86579 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0.00091 -0.00000 -0.00000 0.00000 -0.00000 0.00091 D110 3.14149 0.00000 -0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 -0.00000 -0.00000 0.00000 0.00000 -3.13895 D112 0.00163 0.00000 -0.00000 -0.00000 -0.00000 0.00163 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=-2.510675D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695297 5.257316 7.294692 2 9 0 -1.100816 8.022678 3.891027 3 9 0 3.912791 9.708381 3.997476 4 8 0 3.114899 5.640132 4.848028 5 1 0 3.295261 5.419606 3.912546 6 7 0 5.250494 7.453935 0.932547 7 7 0 4.383828 6.031065 2.448319 8 7 0 4.972028 7.081500 3.069414 9 7 0 2.056590 7.510312 8.469262 10 7 0 -0.504611 9.396275 15.391881 11 6 0 4.574688 6.304208 1.169916 12 6 0 5.477667 7.916546 2.150275 13 6 0 4.954539 7.172629 4.519305 14 6 0 3.552132 6.930094 5.046566 15 6 0 2.440556 8.033170 4.940788 16 6 0 1.079873 7.561380 4.598059 17 6 0 0.133641 8.438825 4.214304 18 6 0 0.374074 9.858623 4.381655 19 6 0 1.662508 10.257977 4.341423 20 6 0 2.679080 9.399450 4.452139 21 6 0 3.098855 7.552772 6.298598 22 6 0 2.318453 6.883477 7.359221 23 6 0 1.041586 5.476940 8.864623 24 6 0 1.332574 6.725913 9.338970 25 6 0 0.939176 7.282748 10.647942 26 6 0 0.403076 6.470685 11.655027 27 6 0 0.027914 7.009342 12.875156 28 6 0 0.191214 8.379804 13.107598 29 6 0 0.732415 9.200519 12.112270 30 6 0 1.102066 8.651022 10.894660 31 6 0 -0.193612 8.942246 14.371014 32 1 0 4.213552 5.650002 0.389908 33 1 0 5.989141 8.831486 2.408608 34 1 0 0.850600 6.506700 4.674703 35 1 0 -0.454818 10.488593 4.698970 36 1 0 3.738300 8.328396 6.707346 37 1 0 0.478300 4.686882 9.339041 38 1 0 0.285219 5.404491 11.496220 39 1 0 -0.384989 6.373621 13.649993 40 1 0 0.859492 10.261558 12.294703 41 1 0 1.521768 9.280150 10.118970 42 1 0 5.338644 8.148597 4.802718 43 1 0 5.601552 6.395953 4.935118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201001 0.000000 3 F 5.966648 5.290480 0.000000 4 O 2.854468 4.936054 4.232105 0.000000 5 H 3.745015 5.109005 4.333837 0.977900 0.000000 6 N 7.611928 7.029595 4.033084 4.814731 4.103879 7 N 5.595911 6.010761 4.018011 2.742556 1.924272 8 N 5.649566 6.200024 2.980568 2.947870 2.506853 9 N 2.566346 5.584978 5.317317 4.210811 5.164205 10 N 9.356016 11.597926 12.224701 11.763601 12.729024 11 C 6.848340 6.524487 4.474550 4.012541 3.153010 12 C 6.916853 6.805727 3.011920 4.247659 3.755423 13 C 4.689760 6.146921 2.790624 2.416791 2.488865 14 C 3.361561 4.917208 2.991578 1.376442 1.906189 15 C 3.715056 3.693701 2.421496 2.487966 2.935731 16 C 3.599901 2.338396 3.604960 2.809806 3.156749 17 C 4.695695 1.342226 3.992588 4.137897 4.382075 18 C 5.603877 2.405558 3.562679 5.052256 5.334628 19 C 5.807709 3.582650 2.341822 4.867297 5.124417 20 C 5.119102 4.061769 1.350629 3.805146 4.063249 21 C 2.869024 4.863584 3.256424 2.400542 3.206589 22 C 1.742666 5.001755 4.671543 2.913129 3.869966 23 C 1.714717 5.983922 7.059605 4.523084 5.441084 24 C 2.543111 6.105987 6.639593 4.952188 5.916473 25 C 3.989784 7.096828 7.678201 6.408663 7.374821 26 C 4.706869 8.059161 9.024347 7.374214 8.331597 27 C 6.082050 9.111282 10.059338 8.708559 9.671153 28 C 6.767722 9.313542 9.930235 9.180100 10.146273 29 C 6.299607 8.505110 8.730555 8.433374 9.386104 30 C 4.982863 7.368744 7.522587 7.048313 8.000129 31 C 8.198842 10.559297 11.183013 10.608367 11.574142 32 H 7.360153 6.791902 5.438331 4.591510 3.647645 33 H 7.421968 7.288294 2.757658 4.939309 4.599972 34 H 3.023048 2.592366 4.481786 2.430645 2.781910 35 H 6.223104 2.674103 4.491863 6.022680 6.354225 36 H 3.735019 5.607331 3.046013 3.327530 4.058108 37 H 2.446597 6.580426 8.095893 5.294293 6.157841 38 H 4.434277 8.161799 9.376241 7.229182 8.159209 39 H 6.779644 9.923166 11.079829 9.500622 10.453337 40 H 7.123279 8.914997 8.858477 9.049719 9.981884 41 H 4.918317 6.873606 6.585822 6.600805 7.521221 42 H 5.276686 6.504897 2.261503 3.352535 3.523523 43 H 4.703500 6.975536 3.834483 2.600441 2.705159 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185736 6.622383 6.151587 0.000000 10 N 15.683311 14.239286 13.681921 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815111 15.415072 12 C 1.322301 2.200080 1.340816 7.197110 14.605388 13 C 3.609925 2.432666 1.452858 4.910631 12.367693 14 C 4.481517 2.872431 2.438885 3.779967 11.382652 15 C 4.929225 3.741274 3.288780 3.587609 10.943372 16 C 5.553521 4.228400 4.209028 3.992844 11.062731 17 C 6.158094 5.194237 5.153940 4.760729 11.236650 18 C 6.438814 5.870784 5.529518 5.005393 11.054905 19 C 5.688297 5.371798 4.760350 4.974337 11.293873 20 C 4.773334 4.274047 3.541529 4.482590 11.393588 21 C 5.782198 4.334904 3.762778 2.408299 9.953455 22 C 7.086919 5.395307 5.048080 1.301417 8.877357 23 C 9.194631 7.255797 7.183831 2.306760 7.768977 24 C 9.303121 7.567961 7.258058 1.376907 6.866135 25 C 10.630412 8.981434 8.587112 2.459074 5.390406 26 C 11.808294 10.040076 9.744802 3.736847 4.831879 27 C 13.042198 11.342396 10.981897 4.876310 3.509264 28 C 13.216861 11.692511 11.194057 5.074426 2.595252 29 C 12.183998 10.806026 10.209692 4.228682 3.510613 30 C 10.857539 9.432646 8.869864 2.845152 4.833406 31 C 14.575519 13.098801 12.564727 6.476459 1.159755 32 H 2.150321 2.100299 3.131170 8.566749 16.166472 33 H 2.149884 3.228152 2.129233 7.344521 14.527670 34 H 5.853208 4.203179 4.460215 4.106133 11.182314 35 H 7.479684 6.953235 6.611686 5.421479 10.748674 36 H 6.033217 4.881982 4.038735 2.569389 9.724393 37 H 10.054828 8.033805 8.076882 3.349518 7.731841 38 H 11.850964 9.952673 9.787216 4.090808 5.633324 39 H 13.952031 12.179346 11.880546 5.838951 3.490690 40 H 12.500489 11.281369 10.589225 4.861728 3.493136 41 H 10.081112 8.808339 8.150742 2.477882 5.650070 42 H 3.933008 3.307388 2.068199 4.962140 12.158565 43 H 4.154893 2.792878 2.084976 5.128228 12.475218 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057803 3.615145 1.517752 0.000000 15 C 4.665116 4.126089 2.690407 1.569576 0.000000 16 C 5.054343 5.045630 3.894916 2.590704 1.480374 17 C 5.792046 5.752531 4.993730 3.828186 2.452385 18 C 6.371365 5.898930 5.311701 4.372463 2.813406 19 C 5.845643 4.983860 4.515361 3.891364 2.431947 20 C 4.893551 3.915312 3.184486 2.685755 1.470507 21 C 5.480909 4.795796 2.598837 1.469956 1.583599 22 C 6.613142 6.179076 3.885573 2.621547 2.680582 23 C 8.507390 8.409099 6.088378 4.795003 4.887525 24 C 8.799010 8.383122 6.045441 4.836617 4.720228 25 C 10.198405 9.654530 7.327718 6.190906 5.948855 26 C 11.285726 10.871168 8.492765 7.334805 7.188441 27 C 12.577083 12.064241 9.701471 8.585640 8.356031 28 C 12.885309 12.174732 9.894711 8.853116 8.477999 29 C 11.953526 11.108886 8.921423 7.939132 7.463953 30 C 10.589489 9.805590 7.594231 6.569979 6.133668 31 C 14.281628 13.511547 11.255717 10.248155 9.833332 32 H 1.080193 3.135937 4.463113 4.874482 5.434475 33 H 3.149947 1.079563 2.877022 4.063635 4.431896 34 H 5.117946 5.456203 4.160520 2.759678 2.220106 35 H 7.433656 6.950226 6.347365 5.370231 3.804046 36 H 5.954831 4.895090 2.757273 2.179013 2.211792 37 H 9.280665 9.332886 7.031750 5.736357 5.864530 38 H 11.217914 10.982651 8.579405 7.389061 7.384383 39 H 13.429651 12.999802 10.607470 9.477845 9.305270 40 H 12.378376 11.390173 9.314918 8.419291 7.845096 41 H 9.912725 9.000481 6.897957 5.947640 5.404877 42 H 4.145196 2.666201 1.086451 2.176198 2.903671 43 H 3.903794 3.175358 1.093047 2.120813 3.559833 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770733 2.379687 1.349505 0.000000 20 C 2.440749 2.731049 2.351353 1.335196 0.000000 21 C 2.639734 3.731201 4.051672 3.634799 2.644964 22 C 3.101234 4.133160 4.636593 4.574344 3.861514 23 C 4.748676 5.587717 6.304103 6.610839 6.126784 24 C 4.820592 5.534773 5.942017 6.128606 5.730794 25 C 6.057930 6.586129 6.798590 7.010520 6.774634 26 C 7.172758 7.701332 8.023771 8.331780 8.101817 27 C 8.361920 8.778665 8.965366 9.276321 9.148143 28 C 8.594870 8.893676 8.852255 9.085046 9.063450 29 C 7.698758 7.957171 7.766847 7.897427 7.906117 30 C 6.390227 6.753519 6.663895 6.770622 6.674818 31 C 9.951844 10.174442 10.047353 10.284407 10.336608 32 H 5.584070 6.248937 6.956157 6.584507 5.737132 33 H 5.523385 6.140163 6.039611 4.948778 3.931298 34 H 1.082030 2.111658 3.398284 3.852577 3.429413 35 H 3.306665 2.186947 1.088400 2.159651 3.326932 36 H 3.479172 4.384178 4.366743 3.691854 2.712021 37 H 5.576875 6.360722 7.164736 7.577310 7.136774 38 H 7.271057 7.890276 8.394296 8.754677 8.444486 39 H 9.246302 9.672966 9.930937 10.292227 10.156017 40 H 8.159526 8.315170 7.938156 7.993717 8.096909 41 H 5.799129 6.123708 5.879508 5.861400 5.785030 42 H 4.303933 5.246191 5.267678 4.263362 2.959868 43 H 4.681604 5.881407 6.294674 5.548312 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540011 1.475884 0.000000 26 C 6.093396 4.721548 3.030112 2.508630 1.400381 27 C 7.278538 5.973940 4.411368 3.779826 2.421907 28 C 7.449889 6.309357 5.210815 4.270903 2.795154 29 C 6.489522 5.520478 4.950540 3.764978 2.421746 30 C 5.130020 4.135594 3.768223 2.485830 1.399849 31 C 8.828073 7.727499 6.622265 5.706386 4.230650 32 H 6.306797 7.326949 9.050530 9.462733 10.891036 33 H 5.012074 6.463533 8.798375 8.610864 9.787102 34 H 2.964110 3.082725 4.318832 4.694224 6.024092 35 H 4.879185 5.269234 6.686446 6.235554 6.900068 36 H 1.085153 2.128073 4.478494 3.909081 4.945379 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288636 4.841095 2.739095 2.738035 2.162194 39 H 8.220133 6.866030 5.073354 4.653928 3.404737 40 H 6.950219 6.156215 5.889921 4.632596 3.404626 41 H 4.479541 3.740984 4.033406 2.677372 2.146821 42 H 2.758499 4.154249 6.488569 6.216929 7.366930 43 H 3.075841 4.110072 6.089243 6.142228 7.427013 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920408 13.238156 13.615089 12.733352 11.359457 33 H 11.057747 12.182162 12.177371 11.042211 9.794343 34 H 6.994748 8.256930 8.663546 7.911260 6.584012 35 H 8.078756 8.898777 8.693065 7.617458 6.647340 36 H 6.249348 7.317701 7.317629 6.245731 4.958570 37 H 2.924278 4.254501 5.284138 5.303611 4.303886 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406544 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871012 3.393065 2.145382 1.083350 42 H 8.609840 9.729646 9.773460 8.703645 7.437256 43 H 8.496288 9.720386 9.999843 9.115130 7.800439 31 32 33 34 35 31 C 0.000000 32 H 15.024422 0.000000 33 H 13.466175 4.165298 0.000000 34 H 10.051901 5.513877 6.078192 0.000000 35 H 9.798360 7.985841 7.036787 4.190486 0.000000 36 H 8.635308 6.878203 4.878374 3.973540 5.126623 37 H 6.624223 9.745085 9.776401 5.020597 7.487377 38 H 4.583604 11.783133 11.263379 6.933081 8.520467 39 H 2.674758 14.053471 13.154443 9.060917 9.851837 40 H 2.675944 13.200012 11.229127 8.494906 7.711946 41 H 4.597454 10.727456 8.922354 6.146750 5.894372 42 H 11.080975 5.194392 2.573179 4.780665 6.249044 43 H 11.362379 4.810605 3.530623 4.759373 7.313350 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588346 2.281592 0.000000 39 H 8.308009 4.708998 2.455021 0.000000 40 H 6.575957 6.321254 4.955649 4.301348 0.000000 41 H 4.178281 4.774434 4.294951 4.954973 2.477011 42 H 2.494200 7.495642 8.824409 10.685728 8.980938 43 H 3.216650 6.968729 8.502615 10.572995 9.570451 41 42 43 41 H 0.000000 42 H 6.641648 0.000000 43 H 7.199691 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248757 0.0642520 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8923492509 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8582321361 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 573. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 3007 2913. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 573. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2254 2163. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 2 cycles NFock= 2 Conv=0.49D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001546 -0.000000286 0.000000062 2 9 -0.000000276 -0.000002298 -0.000000138 3 9 -0.000001209 0.000001063 -0.000000087 4 8 0.000001359 0.000000547 0.000000125 5 1 0.000001525 0.000000621 0.000000120 6 7 0.000000265 0.000001784 0.000000166 7 7 0.000001149 0.000001199 0.000000128 8 7 0.000000485 0.000001735 0.000000124 9 7 0.000000007 -0.000000047 -0.000000057 10 7 -0.000001462 -0.000001410 -0.000000176 11 6 0.000001058 0.000001381 0.000000101 12 6 -0.000000060 0.000001992 0.000000011 13 6 0.000000340 0.000001719 0.000000148 14 6 0.000000468 0.000000879 0.000000081 15 6 -0.000000308 0.000000002 -0.000000040 16 6 0.000000090 -0.000000781 -0.000000053 17 6 -0.000000282 -0.000001438 -0.000000045 18 6 -0.000001465 -0.000001323 -0.000000146 19 6 -0.000001756 -0.000000320 -0.000000146 20 6 -0.000001136 0.000000121 0.000000038 21 6 0.000000036 0.000000577 0.000000018 22 6 0.000000449 0.000000161 0.000000092 23 6 0.000001309 -0.000000693 0.000000050 24 6 0.000000529 -0.000000379 -0.000000016 25 6 0.000000069 -0.000000656 -0.000000004 26 6 0.000000603 -0.000000966 0.000000009 27 6 0.000000214 -0.000001165 -0.000000036 28 6 -0.000000717 -0.000001041 -0.000000119 29 6 -0.000001259 -0.000000717 -0.000000126 30 6 -0.000000852 -0.000000511 -0.000000081 31 6 -0.000001137 -0.000001225 -0.000000110 32 1 0.000001491 0.000001075 0.000000160 33 1 -0.000000684 0.000002318 0.000000074 34 1 0.000000794 -0.000000912 0.000000003 35 1 -0.000001811 -0.000001830 -0.000000209 36 1 -0.000000478 0.000001021 0.000000014 37 1 0.000001821 -0.000001017 0.000000074 38 1 0.000001316 -0.000001050 0.000000039 39 1 0.000000605 -0.000001397 -0.000000019 40 1 -0.000001959 -0.000000632 -0.000000161 41 1 -0.000001237 -0.000000288 -0.000000102 42 1 -0.000000296 0.000002009 0.000000076 43 1 0.000000856 0.000002178 0.000000156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002318 RMS 0.000000918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000033 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 33 44 120 DE= -5.37D-11 DEPred=-2.51D-12 R= 2.14D+01 Trust test= 2.14D+01 RLast= 1.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00119 0.00224 0.00297 0.00433 0.00893 Eigenvalues --- 0.01067 0.01309 0.01485 0.01599 0.01739 Eigenvalues --- 0.01854 0.01882 0.01967 0.02016 0.02042 Eigenvalues --- 0.02098 0.02135 0.02146 0.02156 0.02168 Eigenvalues --- 0.02200 0.02214 0.02222 0.02268 0.02409 Eigenvalues --- 0.02440 0.02514 0.02545 0.02580 0.02611 Eigenvalues --- 0.02885 0.03525 0.04099 0.05087 0.05390 Eigenvalues --- 0.05695 0.05774 0.06596 0.06872 0.07196 Eigenvalues --- 0.07388 0.08185 0.09211 0.10113 0.12044 Eigenvalues --- 0.12666 0.14217 0.15506 0.15780 0.15870 Eigenvalues --- 0.15924 0.15973 0.16002 0.16008 0.16128 Eigenvalues --- 0.16556 0.17387 0.18295 0.19345 0.20412 Eigenvalues --- 0.21954 0.22245 0.22882 0.23185 0.23790 Eigenvalues --- 0.23897 0.24186 0.24487 0.24763 0.24903 Eigenvalues --- 0.25073 0.25238 0.25932 0.26798 0.27692 Eigenvalues --- 0.29644 0.30154 0.30760 0.31261 0.32138 Eigenvalues --- 0.33156 0.34173 0.34425 0.34881 0.34969 Eigenvalues --- 0.35091 0.35298 0.35320 0.35390 0.35433 Eigenvalues --- 0.35465 0.35474 0.35589 0.35711 0.35859 Eigenvalues --- 0.36161 0.36432 0.36854 0.40297 0.42224 Eigenvalues --- 0.42534 0.43729 0.44072 0.45841 0.46591 Eigenvalues --- 0.46630 0.48045 0.48180 0.49030 0.49596 Eigenvalues --- 0.50575 0.50768 0.51480 0.52314 0.53662 Eigenvalues --- 0.54274 0.56359 0.56714 0.57995 0.60411 Eigenvalues --- 0.64036 0.69807 1.28439 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-2.83967854D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49401 0.50599 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000406 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 -0.00000 -0.00000 -0.00000 3.29316 R2 3.24034 0.00000 -0.00000 0.00000 0.00000 3.24035 R3 2.53644 0.00000 -0.00000 0.00000 0.00000 2.53644 R4 2.55232 0.00000 -0.00000 0.00000 0.00000 2.55232 R5 1.84796 0.00000 -0.00000 0.00000 0.00000 1.84796 R6 2.60110 -0.00000 0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 -0.00000 -0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 -0.00000 0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 0.00000 -0.00000 0.00000 0.00000 2.55997 R10 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 0.00000 -0.00000 0.00000 0.00000 2.53378 R12 2.74550 0.00000 -0.00000 0.00000 0.00000 2.74550 R13 2.45932 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0.00000 0.00000 2.52315 R32 2.79137 -0.00000 0.00000 -0.00000 -0.00000 2.79137 R33 2.05064 -0.00000 0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 0.00000 -0.00000 0.00000 0.00000 2.58389 R35 2.04104 0.00000 -0.00000 0.00000 0.00000 2.04104 R36 2.78902 0.00000 -0.00000 0.00000 0.00000 2.78902 R37 2.64634 0.00000 -0.00000 0.00000 -0.00000 2.64634 R38 2.64533 0.00000 -0.00000 0.00000 0.00000 2.64533 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R41 2.64485 -0.00000 -0.00000 0.00000 -0.00000 2.64485 R42 2.04842 0.00000 -0.00000 0.00000 -0.00000 2.04842 R43 2.64369 -0.00000 -0.00000 0.00000 -0.00000 2.64369 R44 2.71270 0.00000 -0.00000 0.00000 -0.00000 2.71270 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04862 -0.00000 -0.00000 0.00000 -0.00000 2.04862 R47 2.04723 -0.00000 0.00000 -0.00000 0.00000 2.04723 A1 1.55370 -0.00000 -0.00000 0.00000 0.00000 1.55370 A2 1.86579 -0.00000 0.00000 0.00000 0.00000 1.86579 A3 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-0.00000 -0.00000 -0.00186 D109 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D110 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D111 -3.13895 0.00000 -0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 0.00000 0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.554712D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695291 5.257318 7.294690 2 9 0 -1.100815 8.022680 3.891021 3 9 0 3.912792 9.708382 3.997479 4 8 0 3.114898 5.640132 4.848028 5 1 0 3.295261 5.419606 3.912546 6 7 0 5.250495 7.453934 0.932548 7 7 0 4.383832 6.031062 2.448320 8 7 0 4.972029 7.081499 3.069415 9 7 0 2.056588 7.510312 8.469262 10 7 0 -0.504603 9.396272 15.391885 11 6 0 4.574693 6.304205 1.169918 12 6 0 5.477666 7.916546 2.150276 13 6 0 4.954538 7.172628 4.519307 14 6 0 3.552131 6.930094 5.046566 15 6 0 2.440555 8.033171 4.940788 16 6 0 1.079873 7.561381 4.598056 17 6 0 0.133641 8.438826 4.214301 18 6 0 0.374075 9.858624 4.381652 19 6 0 1.662509 10.257978 4.341422 20 6 0 2.679081 9.399451 4.452140 21 6 0 3.098853 7.552772 6.298597 22 6 0 2.318450 6.883478 7.359220 23 6 0 1.041581 5.476942 8.864621 24 6 0 1.332571 6.725914 9.338969 25 6 0 0.939175 7.282748 10.647942 26 6 0 0.403081 6.470684 11.655029 27 6 0 0.027920 7.009341 12.875159 28 6 0 0.191217 8.379803 13.107600 29 6 0 0.732412 9.200520 12.112270 30 6 0 1.102061 8.651023 10.894659 31 6 0 -0.193606 8.942244 14.371017 32 1 0 4.213559 5.649997 0.389910 33 1 0 5.989137 8.831488 2.408609 34 1 0 0.850599 6.506702 4.674700 35 1 0 -0.454818 10.488595 4.698966 36 1 0 3.738298 8.328396 6.707346 37 1 0 0.478292 4.686885 9.339039 38 1 0 0.285227 5.404490 11.496223 39 1 0 -0.384977 6.373618 13.649998 40 1 0 0.859486 10.261558 12.294702 41 1 0 1.521758 9.280152 10.118967 42 1 0 5.338644 8.148597 4.802720 43 1 0 5.601551 6.395953 4.935120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201000 0.000000 3 F 5.966647 5.290480 0.000000 4 O 2.854468 4.936054 4.232106 0.000000 5 H 3.745015 5.109006 4.333838 0.977900 0.000000 6 N 7.611928 7.029593 4.033086 4.814730 4.103878 7 N 5.595912 6.010763 4.018016 2.742556 1.924272 8 N 5.649566 6.200024 2.980570 2.947870 2.506853 9 N 2.566346 5.584980 5.317315 4.210811 5.164205 10 N 9.356016 11.597935 12.224699 11.763601 12.729024 11 C 6.848340 6.524489 4.474555 4.012541 3.153010 12 C 6.916853 6.805724 3.011920 4.247658 3.755422 13 C 4.689761 6.146921 2.790624 2.416791 2.488864 14 C 3.361562 4.917208 2.991578 1.376442 1.906189 15 C 3.715055 3.693700 2.421496 2.487966 2.935732 16 C 3.599900 2.338396 3.604960 2.809806 3.156750 17 C 4.695694 1.342226 3.992589 4.137897 4.382076 18 C 5.603875 2.405558 3.562679 5.052256 5.334629 19 C 5.807708 3.582650 2.341822 4.867298 5.124418 20 C 5.119101 4.061769 1.350629 3.805146 4.063250 21 C 2.869024 4.863584 3.256423 2.400542 3.206589 22 C 1.742666 5.001756 4.671542 2.913130 3.869966 23 C 1.714717 5.983923 7.059604 4.523085 5.441085 24 C 2.543111 6.105990 6.639591 4.952188 5.916473 25 C 3.989784 7.096833 7.678200 6.408663 7.374822 26 C 4.706869 8.059169 9.024346 7.374214 8.331597 27 C 6.082050 9.111292 10.059336 8.708559 9.671153 28 C 6.767722 9.313550 9.930233 9.180100 10.146273 29 C 6.299607 8.505114 8.730553 8.433375 9.386105 30 C 4.982863 7.368746 7.522586 7.048313 8.000130 31 C 8.198841 10.559305 11.183012 10.608367 11.574142 32 H 7.360154 6.791905 5.438336 4.591510 3.647645 33 H 7.421967 7.288288 2.757655 4.939308 4.599971 34 H 3.023047 2.592366 4.481786 2.430645 2.781911 35 H 6.223102 2.674102 4.491863 6.022680 6.354226 36 H 3.735019 5.607331 3.046012 3.327529 4.058108 37 H 2.446598 6.580426 8.095892 5.294294 6.157842 38 H 4.434277 8.161809 9.376239 7.229181 8.159208 39 H 6.779644 9.923177 11.079828 9.500621 10.453337 40 H 7.123279 8.914999 8.858475 9.049719 9.981885 41 H 4.918317 6.873604 6.585821 6.600806 7.521222 42 H 5.276687 6.504897 2.261502 3.352535 3.523523 43 H 4.703502 6.975536 3.834483 2.600441 2.705158 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185735 6.622384 6.151586 0.000000 10 N 15.683311 14.239287 13.681920 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815111 15.415073 12 C 1.322300 2.200081 1.340816 7.197109 14.605387 13 C 3.609925 2.432666 1.452858 4.910630 12.367691 14 C 4.481516 2.872432 2.438885 3.779966 11.382651 15 C 4.929225 3.741277 3.288780 3.587609 10.943374 16 C 5.553520 4.228402 4.209027 3.992845 11.062736 17 C 6.158092 5.194240 5.153940 4.760731 11.236656 18 C 6.438814 5.870788 5.529518 5.005394 11.054911 19 C 5.688298 5.371802 4.760351 4.974337 11.293876 20 C 4.773335 4.274051 3.541530 4.482590 11.393589 21 C 5.782198 4.334905 3.762778 2.408299 9.953455 22 C 7.086918 5.395308 5.048081 1.301417 8.877357 23 C 9.194631 7.255798 7.183832 2.306760 7.768977 24 C 9.303121 7.567962 7.258058 1.376907 6.866135 25 C 10.630412 8.981435 8.587111 2.459074 5.390405 26 C 11.808293 10.040076 9.744801 3.736847 4.831879 27 C 13.042197 11.342396 10.981895 4.876310 3.509264 28 C 13.216860 11.692512 11.194056 5.074426 2.595252 29 C 12.183998 10.806028 10.209692 4.228682 3.510613 30 C 10.857540 9.432648 8.869864 2.845153 4.833406 31 C 14.575518 13.098802 12.564726 6.476459 1.159755 32 H 2.150321 2.100299 3.131170 8.566751 16.166474 33 H 2.149884 3.228152 2.129233 7.344519 14.527667 34 H 5.853207 4.203181 4.460215 4.106135 11.182319 35 H 7.479683 6.953239 6.611686 5.421481 10.748682 36 H 6.033217 4.881983 4.038735 2.569388 9.724391 37 H 10.054828 8.033807 8.076882 3.349518 7.731840 38 H 11.850963 9.952672 9.787214 4.090807 5.633324 39 H 13.952030 12.179345 11.880544 5.838950 3.490690 40 H 12.500490 11.281372 10.589226 4.861729 3.493136 41 H 10.081113 8.808341 8.150744 2.477883 5.650070 42 H 3.933008 3.307388 2.068199 4.962139 12.158563 43 H 4.154894 2.792876 2.084976 5.128227 12.475214 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057804 3.615144 1.517752 0.000000 15 C 4.665118 4.126087 2.690407 1.569576 0.000000 16 C 5.054344 5.045628 3.894915 2.590704 1.480374 17 C 5.792048 5.752528 4.993730 3.828186 2.452385 18 C 6.371368 5.898928 5.311701 4.372463 2.813406 19 C 5.845647 4.983859 4.515361 3.891364 2.431947 20 C 4.893554 3.915311 3.184487 2.685755 1.470507 21 C 5.480910 4.795795 2.598837 1.469956 1.583599 22 C 6.613142 6.179075 3.885573 2.621547 2.680582 23 C 8.507391 8.409099 6.088378 4.795003 4.887525 24 C 8.799011 8.383121 6.045441 4.836617 4.720228 25 C 10.198406 9.654529 7.327718 6.190906 5.948856 26 C 11.285726 10.871166 8.492763 7.334804 7.188442 27 C 12.577084 12.064239 9.701469 8.585640 8.356033 28 C 12.885310 12.174731 9.894710 8.853116 8.478001 29 C 11.953528 11.108885 8.921423 7.939132 7.463954 30 C 10.589491 9.805590 7.594231 6.569979 6.133668 31 C 14.281629 13.511546 11.255715 10.248155 9.833333 32 H 1.080193 3.135937 4.463112 4.874483 5.434477 33 H 3.149947 1.079563 2.877022 4.063633 4.431893 34 H 5.117946 5.456200 4.160519 2.759677 2.220106 35 H 7.433658 6.950224 6.347365 5.370232 3.804046 36 H 5.954831 4.895090 2.757273 2.179012 2.211792 37 H 9.280666 9.332886 7.031751 5.736357 5.864530 38 H 11.217913 10.982648 8.579402 7.389059 7.384384 39 H 13.429651 12.999800 10.607467 9.477844 9.305272 40 H 12.378378 11.390173 9.314919 8.419291 7.845097 41 H 9.912727 9.000481 6.897959 5.947641 5.404877 42 H 4.145197 2.666202 1.086451 2.176198 2.903671 43 H 3.903793 3.175359 1.093047 2.120814 3.559833 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770733 2.379687 1.349505 0.000000 20 C 2.440749 2.731049 2.351353 1.335196 0.000000 21 C 2.639734 3.731202 4.051672 3.634799 2.644964 22 C 3.101234 4.133161 4.636593 4.574344 3.861514 23 C 4.748676 5.587718 6.304102 6.610839 6.126783 24 C 4.820593 5.534775 5.942018 6.128607 5.730793 25 C 6.057933 6.586133 6.798593 7.010521 6.774634 26 C 7.172763 7.701338 8.023776 8.331782 8.101818 27 C 8.361925 8.778672 8.965372 9.276324 9.148144 28 C 8.594874 8.893681 8.852260 9.085049 9.063450 29 C 7.698760 7.957174 7.766850 7.897428 7.906117 30 C 6.390228 6.753521 6.663896 6.770622 6.674817 31 C 9.951848 10.174448 10.047359 10.284410 10.336609 32 H 5.584073 6.248940 6.956161 6.584512 5.737136 33 H 5.523380 6.140158 6.039606 4.948774 3.931294 34 H 1.082030 2.111658 3.398284 3.852577 3.429413 35 H 3.306665 2.186946 1.088400 2.159651 3.326932 36 H 3.479172 4.384178 4.366743 3.691854 2.712020 37 H 5.576876 6.360722 7.164735 7.577310 7.136773 38 H 7.271062 7.890283 8.394303 8.754680 8.444486 39 H 9.246308 9.672974 9.930944 10.292232 10.156018 40 H 8.159527 8.315172 7.938157 7.993717 8.096909 41 H 5.799129 6.123707 5.879506 5.861398 5.785029 42 H 4.303933 5.246191 5.267678 4.263362 2.959868 43 H 4.681604 5.881407 6.294674 5.548313 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540011 1.475885 0.000000 26 C 6.093395 4.721547 3.030112 2.508630 1.400381 27 C 7.278538 5.973939 4.411368 3.779826 2.421907 28 C 7.449889 6.309356 5.210815 4.270903 2.795154 29 C 6.489523 5.520479 4.950539 3.764978 2.421746 30 C 5.130021 4.135595 3.768222 2.485830 1.399849 31 C 8.828073 7.727499 6.622265 5.706386 4.230650 32 H 6.306798 7.326950 9.050531 9.462735 10.891037 33 H 5.012072 6.463531 8.798374 8.610862 9.787100 34 H 2.964111 3.082726 4.318833 4.694226 6.024095 35 H 4.879185 5.269235 6.686445 6.235556 6.900071 36 H 1.085153 2.128073 4.478494 3.909081 4.945378 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288634 4.841094 2.739096 2.738034 2.162194 39 H 8.220132 6.866029 5.073355 4.653928 3.404737 40 H 6.950220 6.156215 5.889921 4.632596 3.404626 41 H 4.479542 3.740985 4.033406 2.677372 2.146821 42 H 2.758499 4.154249 6.488569 6.216929 7.366929 43 H 3.075841 4.110072 6.089244 6.142227 7.427011 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920410 13.238158 13.615091 12.733354 11.359459 33 H 11.057744 12.182159 12.177369 11.042209 9.794341 34 H 6.994752 8.256935 8.663550 7.911262 6.584014 35 H 8.078762 8.898785 8.693071 7.617462 6.647341 36 H 6.249346 7.317699 7.317628 6.245731 4.958570 37 H 2.924278 4.254501 5.284137 5.303611 4.303885 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406544 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871012 3.393065 2.145382 1.083350 42 H 8.609838 9.729643 9.773458 8.703645 7.437256 43 H 8.496285 9.720382 9.999840 9.115130 7.800439 31 32 33 34 35 31 C 0.000000 32 H 15.024425 0.000000 33 H 13.466172 4.165298 0.000000 34 H 10.051905 5.513879 6.078188 0.000000 35 H 9.798367 7.985845 7.036782 4.190486 0.000000 36 H 8.635307 6.878204 4.878373 3.973540 5.126623 37 H 6.624223 9.745086 9.776400 5.020598 7.487376 38 H 4.583604 11.783134 11.263376 6.933087 8.520474 39 H 2.674758 14.053472 13.154440 9.060923 9.851846 40 H 2.675944 13.200014 11.229126 8.494908 7.711948 41 H 4.597454 10.727459 8.922354 6.146749 5.894370 42 H 11.080973 5.194392 2.573179 4.780664 6.249044 43 H 11.362376 4.810603 3.530625 4.759373 7.313350 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588343 2.281594 0.000000 39 H 8.308006 4.708999 2.455022 0.000000 40 H 6.575958 6.321253 4.955649 4.301348 0.000000 41 H 4.178283 4.774433 4.294951 4.954973 2.477011 42 H 2.494200 7.495642 8.824405 10.685725 8.980939 43 H 3.216649 6.968730 8.502610 10.572990 9.570451 41 42 43 41 H 0.000000 42 H 6.641650 0.000000 43 H 7.199694 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248756 0.0642520 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8922380759 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8581209635 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000008 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3029. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2472 1750. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 2498 1751. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 2 cycles NFock= 2 Conv=0.78D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001579 -0.000000291 0.000000063 2 9 -0.000000318 -0.000002312 -0.000000134 3 9 -0.000001237 0.000001054 -0.000000084 4 8 0.000001370 0.000000543 0.000000116 5 1 0.000001518 0.000000622 0.000000127 6 7 0.000000281 0.000001750 0.000000189 7 7 0.000001020 0.000001234 0.000000100 8 7 0.000000550 0.000001732 0.000000164 9 7 -0.000000030 -0.000000068 -0.000000103 10 7 -0.000001494 -0.000001410 -0.000000252 11 6 0.000001020 0.000001439 0.000000080 12 6 0.000000017 0.000001940 -0.000000037 13 6 0.000000330 0.000001729 0.000000170 14 6 0.000000454 0.000000855 0.000000084 15 6 -0.000000277 0.000000057 -0.000000032 16 6 0.000000069 -0.000000762 -0.000000050 17 6 -0.000000219 -0.000001455 -0.000000019 18 6 -0.000001475 -0.000001319 -0.000000141 19 6 -0.000001712 -0.000000324 -0.000000159 20 6 -0.000001150 0.000000092 0.000000005 21 6 0.000000015 0.000000586 0.000000021 22 6 0.000000467 0.000000189 0.000000099 23 6 0.000001339 -0.000000697 0.000000073 24 6 0.000000522 -0.000000354 0.000000019 25 6 0.000000089 -0.000000641 -0.000000009 26 6 0.000000544 -0.000000946 -0.000000052 27 6 0.000000108 -0.000001252 -0.000000091 28 6 -0.000000692 -0.000001085 -0.000000214 29 6 -0.000001129 -0.000000673 -0.000000181 30 6 -0.000000752 -0.000000576 -0.000000069 31 6 -0.000001186 -0.000001137 0.000000150 32 1 0.000001463 0.000001094 0.000000167 33 1 -0.000000652 0.000002306 0.000000089 34 1 0.000000790 -0.000000915 -0.000000002 35 1 -0.000001817 -0.000001824 -0.000000211 36 1 -0.000000498 0.000001020 0.000000009 37 1 0.000001829 -0.000001032 0.000000084 38 1 0.000001252 -0.000001037 0.000000022 39 1 0.000000525 -0.000001384 -0.000000028 40 1 -0.000001906 -0.000000627 -0.000000124 41 1 -0.000001177 -0.000000304 -0.000000066 42 1 -0.000000292 0.000002013 0.000000070 43 1 0.000000862 0.000002170 0.000000157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002312 RMS 0.000000913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000395 RMS 0.000000078 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 32 33 44 121 DE= 1.36D-11 DEPred=-2.55D-12 R=-5.34D+00 Trust test=-5.34D+00 RLast= 1.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00158 0.00233 0.00278 0.00502 0.00905 Eigenvalues --- 0.01076 0.01303 0.01464 0.01611 0.01738 Eigenvalues --- 0.01859 0.01878 0.01979 0.02027 0.02041 Eigenvalues --- 0.02098 0.02145 0.02147 0.02157 0.02168 Eigenvalues --- 0.02203 0.02214 0.02226 0.02271 0.02416 Eigenvalues --- 0.02442 0.02494 0.02545 0.02581 0.02612 Eigenvalues --- 0.02934 0.03570 0.04293 0.05095 0.05356 Eigenvalues --- 0.05708 0.05777 0.06591 0.06834 0.07238 Eigenvalues --- 0.07385 0.08183 0.09202 0.10156 0.12007 Eigenvalues --- 0.12624 0.14001 0.15485 0.15782 0.15868 Eigenvalues --- 0.15921 0.15972 0.16002 0.16008 0.16128 Eigenvalues --- 0.16558 0.17479 0.18268 0.19354 0.20378 Eigenvalues --- 0.21923 0.22164 0.22869 0.23103 0.23790 Eigenvalues --- 0.23882 0.24177 0.24489 0.24779 0.24869 Eigenvalues --- 0.25068 0.25210 0.25930 0.26870 0.27614 Eigenvalues --- 0.29567 0.30085 0.30721 0.31131 0.32247 Eigenvalues --- 0.33090 0.33593 0.34416 0.34794 0.34963 Eigenvalues --- 0.35123 0.35293 0.35326 0.35387 0.35433 Eigenvalues --- 0.35455 0.35479 0.35594 0.35694 0.35813 Eigenvalues --- 0.36158 0.36325 0.36595 0.40373 0.42223 Eigenvalues --- 0.42537 0.43339 0.44010 0.45840 0.46585 Eigenvalues --- 0.46614 0.48030 0.48237 0.48989 0.49572 Eigenvalues --- 0.50596 0.50679 0.51388 0.52303 0.53694 Eigenvalues --- 0.54242 0.56281 0.56694 0.57983 0.60326 Eigenvalues --- 0.64002 0.68805 1.28408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-1.51991078D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39031 0.60969 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002432 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 0.00000 -0.00000 -0.00000 3.29316 R2 3.24035 0.00000 -0.00000 0.00000 0.00000 3.24035 R3 2.53644 0.00000 -0.00000 0.00000 0.00000 2.53644 R4 2.55232 0.00000 -0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 -0.00000 -0.00000 0.00000 0.00000 1.84796 R6 2.60110 -0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 -0.00000 0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 -0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 0.00000 -0.00000 0.00000 0.00000 2.55997 R10 2.49655 0.00000 -0.00000 0.00000 0.00000 2.49655 R11 2.53378 0.00000 -0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 0.00000 -0.00000 0.00000 0.00000 2.74550 R13 2.45932 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0.00000 0.00000 0.00091 D110 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 -0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00163 0.00000 -0.00000 -0.00000 -0.00000 0.00163 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 0.000024 0.000004 NO Predicted change in Energy=-1.935989D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695331 5.257303 7.294703 2 9 0 -1.100820 8.022691 3.891077 3 9 0 3.912793 9.708374 3.997466 4 8 0 3.114901 5.640128 4.848023 5 1 0 3.295254 5.419606 3.912539 6 7 0 5.250482 7.453939 0.932535 7 7 0 4.383808 6.031072 2.448305 8 7 0 4.972023 7.081499 3.069402 9 7 0 2.056603 7.510306 8.469262 10 7 0 -0.504661 9.396292 15.391852 11 6 0 4.574666 6.304217 1.169903 12 6 0 5.477667 7.916542 2.150264 13 6 0 4.954543 7.172622 4.519294 14 6 0 3.552138 6.930088 5.046562 15 6 0 2.440565 8.033167 4.940796 16 6 0 1.079876 7.561383 4.598080 17 6 0 0.133642 8.438832 4.214341 18 6 0 0.374083 9.858629 4.381696 19 6 0 1.662517 10.257978 4.341448 20 6 0 2.679088 9.399447 4.452148 21 6 0 3.098872 7.552764 6.298599 22 6 0 2.318474 6.883469 7.359225 23 6 0 1.041614 5.476929 8.864630 24 6 0 1.332590 6.725906 9.338972 25 6 0 0.939181 7.282746 10.647939 26 6 0 0.403080 6.470685 11.655024 27 6 0 0.027904 7.009347 12.875148 28 6 0 0.191193 8.379812 13.107582 29 6 0 0.732396 9.200525 12.112254 30 6 0 1.102060 8.651022 10.894650 31 6 0 -0.193649 8.942258 14.370991 32 1 0 4.213518 5.650019 0.389894 33 1 0 5.989152 8.831476 2.408598 34 1 0 0.850601 6.506704 4.674722 35 1 0 -0.454803 10.488601 4.699025 36 1 0 3.738322 8.328385 6.707345 37 1 0 0.478332 4.686869 9.339051 38 1 0 0.285231 5.404490 11.496223 39 1 0 -0.385000 6.373628 13.649985 40 1 0 0.859463 10.261565 12.294681 41 1 0 1.521763 9.280149 10.118959 42 1 0 5.338652 8.148589 4.802708 43 1 0 5.601557 6.395944 4.935100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201010 0.000000 3 F 5.966653 5.290478 0.000000 4 O 2.854466 4.936057 4.232104 0.000000 5 H 3.745014 5.109010 4.333832 0.977900 0.000000 6 N 7.611930 7.029615 4.033075 4.814734 4.103882 7 N 5.595909 6.010764 4.017998 2.742555 1.924271 8 N 5.649564 6.200034 2.980562 2.947871 2.506855 9 N 2.566346 5.584947 5.317321 4.210811 5.164205 10 N 9.356016 11.597846 12.224702 11.763602 12.729023 11 C 6.848341 6.524498 4.474536 4.012542 3.153012 12 C 6.916854 6.805746 3.011918 4.247661 3.755426 13 C 4.689755 6.146925 2.790625 2.416791 2.488866 14 C 3.361560 4.917210 2.991579 1.376442 1.906189 15 C 3.715060 3.693701 2.421497 2.487966 2.935730 16 C 3.599909 2.338396 3.604959 2.809808 3.156750 17 C 4.695703 1.342226 3.992587 4.137899 4.382077 18 C 5.603883 2.405559 3.562679 5.052257 5.334630 19 C 5.807714 3.582649 2.341822 4.867297 5.124416 20 C 5.119108 4.061769 1.350629 3.805146 4.063247 21 C 2.869023 4.863580 3.256430 2.400542 3.206589 22 C 1.742666 5.001745 4.671548 2.913130 3.869966 23 C 1.714717 5.983909 7.059609 4.523084 5.441083 24 C 2.543111 6.105956 6.639597 4.952188 5.916472 25 C 3.989784 7.096782 7.678204 6.408664 7.374821 26 C 4.706869 8.059114 9.024351 7.374216 8.331598 27 C 6.082050 9.111225 10.059341 8.708561 9.671153 28 C 6.767722 9.313474 9.930236 9.180101 10.146272 29 C 6.299607 8.505041 8.730556 8.433374 9.386102 30 C 4.982863 7.368685 7.522589 7.048312 8.000126 31 C 8.198841 10.559222 11.183015 10.608369 11.574141 32 H 7.360154 6.791910 5.438315 4.591511 3.647646 33 H 7.421970 7.288318 2.757666 4.939313 4.599976 34 H 3.023056 2.592366 4.481784 2.430647 2.781912 35 H 6.223110 2.674103 4.491863 6.022680 6.354227 36 H 3.735016 5.607327 3.046023 3.327530 4.058109 37 H 2.446598 6.580415 8.095898 5.294292 6.157839 38 H 4.434277 8.161762 9.376245 7.229185 8.159211 39 H 6.779644 9.923109 11.079832 9.500624 10.453338 40 H 7.123279 8.914922 8.858477 9.049718 9.981881 41 H 4.918317 6.873548 6.585824 6.600804 7.521218 42 H 5.276681 6.504899 2.261507 3.352536 3.523524 43 H 4.703491 6.975539 3.834485 2.600441 2.705161 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354679 0.000000 9 N 8.185737 6.622382 6.151588 0.000000 10 N 15.683312 14.239285 13.681927 7.618351 0.000000 11 C 1.354596 1.321116 2.090492 7.815109 15.415068 12 C 1.322301 2.200080 1.340816 7.197113 14.605395 13 C 3.609925 2.432667 1.452858 4.910635 12.367706 14 C 4.481519 2.872428 2.438885 3.779967 11.382654 15 C 4.929229 3.741269 3.288780 3.587601 10.943356 16 C 5.553532 4.228398 4.209032 3.992826 11.062693 17 C 6.158110 5.194237 5.153947 4.760702 11.236588 18 C 6.438828 5.870783 5.529523 5.005366 11.054841 19 C 5.688305 5.371792 4.760352 4.974319 11.293830 20 C 4.773336 4.274039 3.541528 4.482583 11.393569 21 C 5.782200 4.334901 3.762778 2.408299 9.953457 22 C 7.086921 5.395305 5.048081 1.301417 8.877358 23 C 9.194633 7.255795 7.183831 2.306760 7.768977 24 C 9.303122 7.567960 7.258059 1.376907 6.866135 25 C 10.630413 8.981433 8.587115 2.459075 5.390406 26 C 11.808296 10.040076 9.744806 3.736848 4.831879 27 C 13.042200 11.342397 10.981902 4.876311 3.509264 28 C 13.216861 11.692510 11.194062 5.074427 2.595252 29 C 12.183996 10.806023 10.209695 4.228682 3.510613 30 C 10.857538 9.432642 8.869866 2.845152 4.833406 31 C 14.575519 13.098800 12.564733 6.476459 1.159755 32 H 2.150321 2.100299 3.131170 8.566746 16.166463 33 H 2.149884 3.228152 2.129233 7.344527 14.527681 34 H 5.853219 4.203179 4.460220 4.106116 11.182278 35 H 7.479699 6.953234 6.611691 5.421447 10.748590 36 H 6.033218 4.881979 4.038735 2.569393 9.724402 37 H 10.054829 8.033804 8.076881 3.349518 7.731840 38 H 11.850968 9.952676 9.787221 4.090809 5.633325 39 H 13.952034 12.179347 11.880552 5.838952 3.490690 40 H 12.500487 11.281365 10.589228 4.861728 3.493137 41 H 10.081110 8.808333 8.150743 2.477882 5.650070 42 H 3.933008 3.307388 2.068199 4.962144 12.158579 43 H 4.154892 2.792882 2.084977 5.128236 12.475242 11 12 13 14 15 11 C 0.000000 12 C 2.091916 0.000000 13 C 3.480927 2.537593 0.000000 14 C 4.057803 3.615148 1.517752 0.000000 15 C 4.665114 4.126095 2.690407 1.569575 0.000000 16 C 5.054346 5.045642 3.894917 2.590704 1.480374 17 C 5.792053 5.752547 4.993732 3.828187 2.452385 18 C 6.371369 5.898945 5.311702 4.372463 2.813405 19 C 5.845642 4.983872 4.515361 3.891363 2.431946 20 C 4.893546 3.915318 3.184486 2.685755 1.470508 21 C 5.480909 4.795798 2.598836 1.469956 1.583599 22 C 6.613141 6.179079 3.885573 2.621547 2.680580 23 C 8.507390 8.409102 6.088377 4.795002 4.887524 24 C 8.799009 8.383126 6.045444 4.836617 4.720221 25 C 10.198403 9.654534 7.327724 6.190907 5.948845 26 C 11.285726 10.871173 8.492772 7.334807 7.188432 27 C 12.577082 12.064246 9.701480 8.585643 8.356020 28 C 12.885306 12.174738 9.894721 8.853118 8.477985 29 C 11.953521 11.108890 8.921432 7.939132 7.463938 30 C 10.589485 9.805594 7.594238 6.569979 6.133654 31 C 14.281625 13.511554 11.255729 10.248157 9.833316 32 H 1.080193 3.135938 4.463113 4.874480 5.434471 33 H 3.149948 1.079563 2.877021 4.063639 4.431907 34 H 5.117950 5.456214 4.160522 2.759678 2.220106 35 H 7.433661 6.950242 6.347365 5.370230 3.804045 36 H 5.954830 4.895092 2.757272 2.179013 2.211792 37 H 9.280665 9.332888 7.031748 5.736356 5.864530 38 H 11.217916 10.982656 8.579412 7.389063 7.384377 39 H 13.429652 12.999809 10.607480 9.477847 9.305259 40 H 12.378369 11.390177 9.314929 8.419291 7.845079 41 H 9.912719 9.000483 6.897963 5.947640 5.404862 42 H 4.145196 2.666201 1.086451 2.176198 2.903670 43 H 3.903797 3.175355 1.093047 2.120813 3.559832 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770732 2.379686 1.349505 0.000000 20 C 2.440749 2.731049 2.351353 1.335195 0.000000 21 C 2.639732 3.731198 4.051667 3.634796 2.644965 22 C 3.101228 4.133151 4.636584 4.574338 3.861514 23 C 4.748670 5.587708 6.304094 6.610835 6.126784 24 C 4.820575 5.534748 5.941993 6.128591 5.730788 25 C 6.057906 6.586092 6.798552 7.010496 6.774624 26 C 7.172736 7.701296 8.023734 8.331757 8.101808 27 C 8.361892 8.778620 8.965320 9.276292 9.148130 28 C 8.594837 8.893623 8.852200 9.085010 9.063434 29 C 7.698723 7.957116 7.766789 7.897389 7.906099 30 C 6.390196 6.753472 6.663845 6.770589 6.674803 31 C 9.951808 10.174384 10.047292 10.284367 10.336590 32 H 5.584071 6.248941 6.956158 6.584502 5.737124 33 H 5.523400 6.140185 6.039632 4.948796 3.931311 34 H 1.082030 2.111658 3.398284 3.852576 3.429413 35 H 3.306665 2.186947 1.088400 2.159651 3.326932 36 H 3.479170 4.384174 4.366738 3.691851 2.712023 37 H 5.576872 6.360715 7.164729 7.577308 7.136774 38 H 7.271040 7.890248 8.394269 8.754660 8.444480 39 H 9.246276 9.672923 9.930893 10.292199 10.156005 40 H 8.159488 8.315111 7.938091 7.993674 8.096889 41 H 5.799097 6.123659 5.879456 5.861365 5.785014 42 H 4.303934 5.246193 5.267678 4.263361 2.959867 43 H 4.681605 5.881409 6.294674 5.548312 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863531 3.588525 2.540011 1.475885 0.000000 26 C 6.093396 4.721548 3.030112 2.508630 1.400381 27 C 7.278539 5.973940 4.411368 3.779826 2.421907 28 C 7.449890 6.309357 5.210814 4.270903 2.795154 29 C 6.489523 5.520478 4.950540 3.764978 2.421746 30 C 5.130020 4.135594 3.768223 2.485830 1.399849 31 C 8.828075 7.727499 6.622265 5.706386 4.230651 32 H 6.306796 7.326947 9.050530 9.462731 10.891031 33 H 5.012078 6.463537 8.798379 8.610870 9.787109 34 H 2.964109 3.082719 4.318826 4.694208 6.024069 35 H 4.879178 5.269223 6.686434 6.235524 6.900020 36 H 1.085153 2.128074 4.478494 3.909084 4.945384 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288637 4.841096 2.739095 2.738035 2.162194 39 H 8.220134 6.866031 5.073354 4.653928 3.404737 40 H 6.950220 6.156215 5.889921 4.632596 3.404626 41 H 4.479540 3.740984 4.033407 2.677372 2.146821 42 H 2.758498 4.154249 6.488568 6.216932 7.366936 43 H 3.075840 4.110072 6.089242 6.142234 7.427024 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399594 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920406 13.238153 13.615082 12.733343 11.359449 33 H 11.057754 12.182171 12.177381 11.042220 9.794351 34 H 6.994726 8.256904 8.663514 7.911227 6.583983 35 H 8.078709 8.898719 8.692994 7.617384 6.647276 36 H 6.249353 7.317708 7.317636 6.245739 4.958577 37 H 2.924277 4.254500 5.284137 5.303611 4.303886 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406544 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871012 3.393065 2.145382 1.083350 42 H 8.609847 9.729655 9.773471 8.703656 7.437264 43 H 8.496301 9.720402 9.999862 9.115149 7.800454 31 32 33 34 35 31 C 0.000000 32 H 15.024415 0.000000 33 H 13.466186 4.165298 0.000000 34 H 10.051866 5.513880 6.078206 0.000000 35 H 9.798281 7.985844 7.036808 4.190486 0.000000 36 H 8.635317 6.878201 4.878378 3.973539 5.126615 37 H 6.624222 9.745085 9.776404 5.020592 7.487368 38 H 4.583604 11.783134 11.263387 6.933065 8.520431 39 H 2.674758 14.053469 13.154452 9.060892 9.851780 40 H 2.675944 13.200000 11.229137 8.494871 7.711863 41 H 4.597454 10.727446 8.922362 6.146720 5.894307 42 H 11.080989 5.194392 2.573178 4.780666 6.249041 43 H 11.362402 4.810608 3.530617 4.759375 7.313348 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588349 2.281591 0.000000 39 H 8.308014 4.708997 2.455021 0.000000 40 H 6.575966 6.321254 4.955649 4.301348 0.000000 41 H 4.178289 4.774435 4.294951 4.954973 2.477011 42 H 2.494199 7.495640 8.824414 10.685738 8.980950 43 H 3.216648 6.968727 8.502625 10.573012 9.570471 41 42 43 41 H 0.000000 42 H 6.641656 0.000000 43 H 7.199705 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248768 0.0642522 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8931222240 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8590050914 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000031 -0.000018 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3174. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2552 1448. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3174. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 2504 1730. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 4 cycles NFock= 4 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 0.000001433 -0.000000354 0.000000070 2 9 -0.000000030 -0.000002235 -0.000000087 3 9 -0.000001444 0.000000977 0.000000040 4 8 0.000001370 0.000000476 0.000000107 5 1 0.000001510 0.000000681 0.000000147 6 7 0.000000392 0.000001918 -0.000000105 7 7 0.000001180 0.000001310 0.000000263 8 7 0.000000410 0.000001514 0.000000007 9 7 0.000000019 0.000000065 0.000000178 10 7 -0.000001454 -0.000001382 -0.000000069 11 6 0.000001122 0.000001420 0.000000423 12 6 -0.000000230 0.000001897 0.000000062 13 6 0.000000381 0.000001733 -0.000000013 14 6 0.000000464 0.000000845 0.000000107 15 6 -0.000000079 0.000000237 -0.000000088 16 6 0.000000135 -0.000000859 0.000000012 17 6 -0.000000879 -0.000001492 -0.000000233 18 6 -0.000001380 -0.000001266 -0.000000215 19 6 -0.000001428 -0.000000501 -0.000000120 20 6 -0.000001107 0.000000344 -0.000000063 21 6 0.000000164 0.000000583 0.000000105 22 6 0.000000376 0.000000050 -0.000000058 23 6 0.000001386 -0.000000574 0.000000013 24 6 0.000000410 -0.000000538 0.000000039 25 6 0.000000061 -0.000000649 -0.000000071 26 6 0.000000587 -0.000000946 -0.000000031 27 6 0.000000187 -0.000001081 -0.000000011 28 6 -0.000000736 -0.000001023 -0.000000027 29 6 -0.000001243 -0.000000745 -0.000000059 30 6 -0.000000848 -0.000000549 -0.000000060 31 6 -0.000001080 -0.000001322 -0.000000352 32 1 0.000001512 0.000001071 0.000000145 33 1 -0.000000677 0.000002357 0.000000059 34 1 0.000000774 -0.000001060 0.000000009 35 1 -0.000001903 -0.000001798 -0.000000189 36 1 -0.000000473 0.000001034 0.000000027 37 1 0.000001861 -0.000000964 0.000000045 38 1 0.000001290 -0.000001034 0.000000034 39 1 0.000000597 -0.000001387 -0.000000043 40 1 -0.000001917 -0.000000648 -0.000000151 41 1 -0.000001211 -0.000000283 -0.000000097 42 1 -0.000000320 0.000001987 0.000000082 43 1 0.000000817 0.000002195 0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002357 RMS 0.000000919 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 0.000000063 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 33 44 122 DE= 5.91D-12 DEPred=-1.94D-11 R=-3.05D-01 Trust test=-3.05D-01 RLast= 6.24D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00158 0.00235 0.00308 0.00467 0.00916 Eigenvalues --- 0.01071 0.01301 0.01481 0.01608 0.01769 Eigenvalues --- 0.01862 0.01890 0.01976 0.02013 0.02041 Eigenvalues --- 0.02098 0.02141 0.02146 0.02156 0.02168 Eigenvalues --- 0.02201 0.02214 0.02225 0.02270 0.02412 Eigenvalues --- 0.02442 0.02520 0.02555 0.02580 0.02614 Eigenvalues --- 0.02958 0.03548 0.04167 0.05093 0.05374 Eigenvalues --- 0.05698 0.05774 0.06594 0.06853 0.07238 Eigenvalues --- 0.07382 0.08182 0.09209 0.10105 0.12014 Eigenvalues --- 0.12675 0.14144 0.15489 0.15780 0.15866 Eigenvalues --- 0.15923 0.15972 0.16002 0.16008 0.16128 Eigenvalues --- 0.16546 0.17448 0.18303 0.19348 0.20393 Eigenvalues --- 0.21958 0.22280 0.22879 0.23167 0.23789 Eigenvalues --- 0.23889 0.24192 0.24487 0.24770 0.24912 Eigenvalues --- 0.25068 0.25222 0.25932 0.26824 0.27661 Eigenvalues --- 0.29639 0.30090 0.30757 0.31194 0.32207 Eigenvalues --- 0.33148 0.34108 0.34408 0.34848 0.34964 Eigenvalues --- 0.35106 0.35296 0.35321 0.35391 0.35433 Eigenvalues --- 0.35469 0.35475 0.35595 0.35692 0.35844 Eigenvalues --- 0.36162 0.36405 0.36728 0.40329 0.42231 Eigenvalues --- 0.42534 0.43584 0.44067 0.45838 0.46582 Eigenvalues --- 0.46614 0.48015 0.48159 0.48987 0.49483 Eigenvalues --- 0.50590 0.50686 0.51485 0.52317 0.53687 Eigenvalues --- 0.54206 0.56325 0.56702 0.57986 0.60409 Eigenvalues --- 0.64039 0.69606 1.28449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-6.18828891D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.57677438D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006428 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 -0.00000 -0.00000 3.29316 R2 3.24035 -0.00000 0.00000 0.00000 0.00000 3.24035 R3 2.53644 -0.00000 0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 -0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 -0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 -0.00000 0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 0.00000 0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 -0.00000 0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 -0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R14 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 0.00000 0.00000 0.00000 0.00000 2.19162 R16 2.04127 -0.00000 0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 0.00000 0.00000 0.00000 0.00000 2.86814 R19 2.05309 -0.00000 0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 -0.00000 0.00000 0.00000 0.00000 2.96607 R22 2.77781 -0.00000 0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 0.00000 0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 -0.00000 0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 0.00000 0.00000 0.00000 0.00000 2.99257 R26 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R27 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R28 2.73954 0.00000 0.00000 -0.00000 -0.00000 2.73954 R29 2.55019 0.00000 0.00000 0.00000 0.00000 2.55020 R30 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R31 2.52315 -0.00000 0.00000 0.00000 0.00000 2.52315 R32 2.79137 0.00000 0.00000 -0.00000 -0.00000 2.79137 R33 2.05064 0.00000 0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 -0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R36 2.78902 -0.00000 0.00000 0.00000 0.00000 2.78902 R37 2.64634 -0.00000 0.00000 0.00000 0.00000 2.64634 R38 2.64533 -0.00000 0.00000 0.00000 0.00000 2.64533 R39 2.61822 0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 -0.00000 0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R44 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 R45 2.61928 0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 R47 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.55370 -0.00000 0.00000 0.00000 0.00000 1.55370 A2 1.86579 -0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79392 -0.00000 0.00000 -0.00000 -0.00000 1.79392 A4 1.79324 -0.00000 0.00000 -0.00000 -0.00000 1.79324 A5 1.90961 0.00000 0.00000 0.00000 0.00000 1.90961 A6 2.09550 -0.00000 0.00000 -0.00000 -0.00000 2.09550 A7 2.27783 0.00000 0.00000 0.00000 0.00000 2.27783 A8 1.94999 -0.00000 0.00000 0.00000 0.00000 1.94999 A9 2.00108 0.00000 0.00000 0.00000 0.00000 2.00108 A10 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A11 2.12379 -0.00000 0.00000 -0.00000 -0.00000 2.12379 A12 1.92690 0.00000 0.00000 0.00000 0.00000 1.92690 A13 2.21214 -0.00000 0.00000 -0.00000 -0.00000 2.21214 A14 2.14415 -0.00000 0.00000 0.00000 0.00000 2.14415 A15 1.92601 0.00000 0.00000 -0.00000 -0.00000 1.92600 A16 1.88853 0.00000 0.00000 0.00000 0.00000 1.88853 A17 1.90492 -0.00000 0.00000 0.00000 0.00000 1.90492 A18 1.96016 -0.00000 0.00000 0.00000 0.00000 1.96016 A19 1.87680 0.00000 0.00000 -0.00000 -0.00000 1.87680 A20 1.90688 0.00000 0.00000 0.00000 0.00000 1.90688 A21 1.97487 0.00000 0.00000 -0.00000 -0.00000 1.97487 A22 2.00860 0.00000 0.00000 -0.00000 -0.00000 2.00859 A23 2.00633 -0.00000 0.00000 -0.00000 -0.00000 2.00633 A24 2.11608 -0.00000 0.00000 0.00000 0.00000 2.11608 A25 2.10962 -0.00000 0.00000 0.00000 0.00000 2.10963 A26 2.02926 0.00000 0.00000 -0.00000 -0.00000 2.02926 A27 2.16578 -0.00000 0.00000 -0.00000 -0.00000 2.16578 A28 1.94794 0.00000 0.00000 0.00000 0.00000 1.94794 A29 2.07592 0.00000 0.00000 0.00001 0.00001 2.07592 A30 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A31 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A32 2.08174 -0.00000 0.00000 0.00000 0.00000 2.08174 A33 2.10196 0.00000 0.00000 -0.00000 -0.00000 2.10196 A34 2.10946 0.00000 0.00000 -0.00000 -0.00000 2.10946 A35 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A36 2.08154 -0.00000 0.00000 0.00000 0.00000 2.08154 A37 2.03166 0.00000 0.00000 0.00000 0.00000 2.03167 A38 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 A39 2.17064 0.00000 0.00000 -0.00000 -0.00000 2.17064 A40 2.13431 0.00000 0.00000 -0.00000 -0.00000 2.13431 A41 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 A42 2.11820 -0.00000 0.00000 -0.00000 -0.00000 2.11820 A43 2.09610 0.00000 0.00000 0.00000 0.00000 2.09611 A44 2.19267 0.00000 0.00000 0.00000 0.00000 2.19267 A45 2.02851 -0.00000 0.00000 -0.00000 -0.00000 2.02851 A46 2.13351 0.00000 0.00000 0.00001 0.00001 2.13351 A47 1.92954 0.00000 0.00000 -0.00000 -0.00000 1.92954 A48 1.94413 -0.00000 0.00000 -0.00000 -0.00000 1.94413 A49 1.99225 -0.00000 0.00000 -0.00000 -0.00000 1.99225 A50 2.19586 0.00000 0.00000 0.00000 0.00000 2.19586 A51 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A52 1.93209 0.00000 0.00000 0.00000 0.00000 1.93209 A53 2.10284 -0.00000 0.00000 -0.00000 -0.00000 2.10284 A54 2.24820 -0.00000 0.00000 0.00000 0.00000 2.24820 A55 1.99670 -0.00000 0.00000 -0.00000 -0.00000 1.99670 A56 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A57 2.20879 0.00000 0.00000 0.00000 0.00000 2.20879 A58 2.11891 0.00000 0.00000 0.00000 0.00000 2.11891 A59 2.08757 0.00000 0.00000 0.00000 0.00000 2.08757 A60 2.07671 -0.00000 0.00000 -0.00000 -0.00000 2.07671 A61 2.10775 0.00000 0.00000 0.00000 0.00000 2.10775 A62 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A63 2.07351 -0.00000 0.00000 -0.00000 -0.00000 2.07350 A64 2.08904 0.00000 0.00000 0.00000 0.00000 2.08904 A65 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A66 2.09439 -0.00000 0.00000 0.00000 0.00000 2.09439 A67 2.09603 0.00000 0.00000 -0.00000 -0.00000 2.09603 A68 2.09272 -0.00000 0.00000 0.00000 0.00000 2.09272 A69 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A70 2.08932 -0.00000 0.00000 0.00000 0.00000 2.08932 A71 2.09417 0.00000 0.00000 -0.00000 -0.00000 2.09417 A72 2.09970 0.00000 0.00000 -0.00000 -0.00000 2.09970 A73 2.10749 0.00000 0.00000 -0.00000 -0.00000 2.10749 A74 2.07889 -0.00000 0.00000 0.00000 0.00000 2.07889 A75 2.09681 -0.00000 0.00000 0.00000 0.00000 2.09681 A76 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 A77 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00773 -0.00000 0.00000 0.00000 0.00000 0.00773 D2 3.13443 -0.00000 0.00000 0.00000 0.00000 3.13444 D3 -0.00873 -0.00000 0.00000 -0.00000 -0.00000 -0.00873 D4 3.12197 0.00000 0.00000 0.00000 0.00000 3.12197 D5 -0.84940 -0.00000 0.00000 -0.00000 -0.00000 -0.84940 D6 1.68805 -0.00000 0.00000 -0.00001 -0.00001 1.68804 D7 2.91111 0.00000 0.00000 -0.00001 -0.00001 2.91110 D8 -0.00816 0.00000 0.00000 -0.00000 -0.00000 -0.00816 D9 3.13412 0.00000 0.00000 -0.00000 -0.00000 3.13412 D10 0.00732 0.00000 0.00000 0.00000 0.00000 0.00732 D11 -3.13052 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D12 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 D13 3.11970 0.00000 0.00000 0.00000 0.00000 3.11971 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13673 -0.00000 0.00000 -0.00000 -0.00000 -3.13673 D16 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D17 3.13350 -0.00000 0.00000 -0.00000 -0.00000 3.13350 D18 -3.12184 -0.00000 0.00000 -0.00000 -0.00000 -3.12184 D19 0.01617 -0.00000 0.00000 0.00000 0.00000 0.01617 D20 -0.84255 -0.00000 0.00000 -0.00001 -0.00001 -0.84256 D21 -2.99356 -0.00000 0.00000 -0.00001 -0.00001 -2.99357 D22 1.21628 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0.00000 -0.00000 -0.00000 -2.58470 D41 2.44944 -0.00000 0.00000 -0.00002 -0.00002 2.44942 D42 -0.10031 -0.00000 0.00000 -0.00001 -0.00001 -0.10032 D43 0.07800 -0.00000 0.00000 0.00001 0.00001 0.07801 D44 2.67106 -0.00000 0.00000 0.00000 0.00000 2.67106 D45 -2.39296 -0.00000 0.00000 0.00001 0.00001 -2.39295 D46 0.20010 -0.00000 0.00000 0.00000 0.00000 0.20010 D47 -2.89969 0.00000 0.00000 0.00002 0.00002 -2.89967 D48 0.25883 0.00000 0.00000 0.00001 0.00001 0.25884 D49 -0.27818 0.00000 0.00000 0.00001 0.00001 -0.27817 D50 2.88034 -0.00000 0.00000 0.00001 0.00001 2.88035 D51 2.27672 0.00000 0.00000 0.00002 0.00002 2.27674 D52 -0.84794 0.00000 0.00000 0.00002 0.00002 -0.84793 D53 0.06503 -0.00000 0.00000 -0.00002 -0.00002 0.06501 D54 3.09161 -0.00000 0.00000 -0.00002 -0.00002 3.09159 D55 -2.50838 -0.00000 0.00000 -0.00002 -0.00002 -2.50839 D56 0.51820 -0.00000 0.00000 -0.00001 -0.00001 0.51819 D57 1.22661 -0.00000 0.00000 -0.00003 -0.00003 1.22658 D58 -2.03000 -0.00000 0.00000 -0.00002 -0.00002 -2.03002 D59 -0.22248 -0.00000 0.00000 -0.00001 -0.00001 -0.22249 D60 -2.56453 -0.00000 0.00000 -0.00001 -0.00001 -2.56454 D61 2.28300 -0.00000 0.00000 0.00000 0.00000 2.28300 D62 -0.05905 -0.00000 0.00000 0.00000 0.00000 -0.05905 D63 3.13257 -0.00000 0.00000 -0.00000 -0.00000 3.13257 D64 -0.20337 0.00000 0.00000 -0.00001 -0.00001 -0.20337 D65 -0.02615 0.00000 0.00000 0.00000 0.00000 -0.02615 D66 2.92110 0.00000 0.00000 -0.00000 -0.00000 2.92110 D67 -2.83580 -0.00000 0.00000 -0.00000 -0.00000 -2.83580 D68 0.48865 0.00000 0.00000 -0.00000 -0.00000 0.48865 D69 0.49639 -0.00000 0.00000 -0.00000 -0.00000 0.49639 D70 -2.46235 -0.00000 0.00000 -0.00000 -0.00000 -2.46235 D71 -0.26150 0.00000 0.00000 0.00000 0.00000 -0.26150 D72 2.68490 -0.00000 0.00000 0.00000 0.00000 2.68491 D73 2.76702 -0.00000 0.00000 0.00001 0.00001 2.76703 D74 -0.25585 -0.00000 0.00000 0.00000 0.00000 -0.25584 D75 -0.07124 -0.00000 0.00000 -0.00005 -0.00005 -0.07129 D76 3.05466 -0.00000 0.00000 -0.00005 -0.00005 3.05461 D77 1.26043 -0.00000 0.00000 -0.00005 -0.00005 1.26038 D78 -1.89686 -0.00000 0.00000 -0.00005 -0.00005 -1.89691 D79 -2.68650 -0.00000 0.00000 -0.00005 -0.00005 -2.68654 D80 0.43940 -0.00000 0.00000 -0.00005 -0.00005 0.43935 D81 0.00837 0.00000 0.00000 0.00000 0.00000 0.00837 D82 3.13965 0.00000 0.00000 0.00001 0.00001 3.13966 D83 -3.12118 -0.00000 0.00000 -0.00000 -0.00000 -3.12118 D84 0.01010 0.00000 0.00000 0.00000 0.00000 0.01011 D85 -2.95283 0.00000 0.00000 -0.00001 -0.00001 -2.95284 D86 0.18929 -0.00000 0.00000 -0.00002 -0.00002 0.18927 D87 0.19950 -0.00000 0.00000 -0.00002 -0.00002 0.19949 D88 -2.94156 -0.00000 0.00000 -0.00002 -0.00002 -2.94158 D89 -3.13219 -0.00000 0.00000 -0.00001 -0.00001 -3.13220 D90 0.02199 -0.00000 0.00000 -0.00001 -0.00001 0.02199 D91 0.00888 -0.00000 0.00000 -0.00000 -0.00000 0.00888 D92 -3.12012 0.00000 0.00000 -0.00000 -0.00000 -3.12012 D93 3.13415 0.00000 0.00000 0.00001 0.00001 3.13416 D94 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00643 D95 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D96 3.13567 -0.00000 0.00000 0.00000 0.00000 3.13567 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D99 3.12443 -0.00000 0.00000 -0.00000 -0.00000 3.12443 D100 -0.01088 -0.00000 0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13395 -0.00000 0.00000 0.00000 0.00000 3.13395 D104 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D105 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D110 3.14149 0.00000 0.00000 0.00000 0.00000 3.14150 D111 -3.13895 -0.00000 0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000315 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-2.645900D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695243 5.257339 7.294678 2 9 0 -1.100809 8.022629 3.890933 3 9 0 3.912780 9.708389 3.997494 4 8 0 3.114904 5.640136 4.848040 5 1 0 3.295271 5.419609 3.912560 6 7 0 5.250517 7.453943 0.932570 7 7 0 4.383847 6.031072 2.448338 8 7 0 4.972036 7.081512 3.069435 9 7 0 2.056572 7.510319 8.469265 10 7 0 -0.504525 9.396251 15.391930 11 6 0 4.574718 6.304211 1.169936 12 6 0 5.477676 7.916559 2.150298 13 6 0 4.954535 7.172644 4.519326 14 6 0 3.552124 6.930103 5.046575 15 6 0 2.440538 8.033169 4.940776 16 6 0 1.079868 7.561362 4.598023 17 6 0 0.133636 8.438792 4.214234 18 6 0 0.374051 9.858594 4.381573 19 6 0 1.662481 10.257964 4.341369 20 6 0 2.679060 9.399447 4.452122 21 6 0 3.098826 7.552785 6.298596 22 6 0 2.318421 6.883491 7.359217 23 6 0 1.041541 5.476959 8.864613 24 6 0 1.332549 6.725923 9.338970 25 6 0 0.939170 7.282752 10.647951 26 6 0 0.403047 6.470691 11.655024 27 6 0 0.027907 7.009342 12.875164 28 6 0 0.191254 8.379795 13.107627 29 6 0 0.732478 9.200508 12.112309 30 6 0 1.102105 8.651017 10.894689 31 6 0 -0.193546 8.942228 14.371053 32 1 0 4.213593 5.650000 0.389927 33 1 0 5.989141 8.831503 2.408632 34 1 0 0.850603 6.506681 4.674676 35 1 0 -0.454856 10.488560 4.698858 36 1 0 3.738259 8.328418 6.707346 37 1 0 0.478248 4.686904 9.339028 38 1 0 0.285153 5.404504 11.496202 39 1 0 -0.385013 6.373622 13.649992 40 1 0 0.859590 10.261539 12.294758 41 1 0 1.521825 9.280144 10.119007 42 1 0 5.338633 8.148615 4.802741 43 1 0 5.601547 6.395972 4.935146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200982 0.000000 3 F 5.966636 5.290484 0.000000 4 O 2.854471 4.936047 4.232106 0.000000 5 H 3.745016 5.108982 4.333839 0.977900 0.000000 6 N 7.611930 7.029556 4.033092 4.814733 4.103881 7 N 5.595915 6.010726 4.018016 2.742557 1.924274 8 N 5.649572 6.200000 2.980570 2.947871 2.506855 9 N 2.566346 5.585037 5.317307 4.210810 5.164204 10 N 9.356017 11.598074 12.224696 11.763599 12.729024 11 C 6.848342 6.524445 4.474558 4.012543 3.153013 12 C 6.916856 6.805698 3.011924 4.247659 3.755425 13 C 4.689771 6.146913 2.790621 2.416790 2.488865 14 C 3.361564 4.917205 2.991575 1.376442 1.906188 15 C 3.715044 3.693700 2.421495 2.487966 2.935726 16 C 3.599882 2.338396 3.604963 2.809802 3.156735 17 C 4.695678 1.342226 3.992591 4.137891 4.382055 18 C 5.603862 2.405558 3.562679 5.052252 5.334612 19 C 5.807698 3.582651 2.341821 4.867297 5.124407 20 C 5.119090 4.061769 1.350629 3.805145 4.063244 21 C 2.869024 4.863592 3.256412 2.400541 3.206587 22 C 1.742666 5.001776 4.671532 2.913130 3.869965 23 C 1.714717 5.983944 7.059594 4.523087 5.441086 24 C 2.543111 6.106044 6.639583 4.952188 5.916474 25 C 3.989784 7.096916 7.678193 6.408663 7.374822 26 C 4.706869 8.059231 9.024339 7.374213 8.331596 27 C 6.082051 9.111375 10.059330 8.708558 9.671152 28 C 6.767723 9.313669 9.930228 9.180099 10.146273 29 C 6.299608 8.505255 8.730550 8.433374 9.386106 30 C 4.982864 7.368874 7.522581 7.048313 8.000131 31 C 8.198842 10.559437 11.183007 10.608366 11.574142 32 H 7.360153 6.791853 5.438340 4.591512 3.647648 33 H 7.421972 7.288271 2.757660 4.939310 4.599974 34 H 3.023026 2.592365 4.481790 2.430641 2.781897 35 H 6.223092 2.674100 4.491862 6.022678 6.354210 36 H 3.735023 5.607340 3.045993 3.327529 4.058107 37 H 2.446597 6.580442 8.095882 5.294297 6.157843 38 H 4.434277 8.161837 9.376232 7.229181 8.159207 39 H 6.779644 9.923247 11.079821 9.500620 10.453335 40 H 7.123281 8.915165 8.858473 9.049719 9.981887 41 H 4.918319 6.873751 6.585817 6.600806 7.521225 42 H 5.276696 6.504896 2.261498 3.352535 3.523524 43 H 4.703520 6.975526 3.834480 2.600437 2.705157 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185734 6.622382 6.151582 0.000000 10 N 15.683309 14.239283 13.681908 7.618349 0.000000 11 C 1.354596 1.321116 2.090491 7.815111 15.415074 12 C 1.322300 2.200081 1.340816 7.197105 14.605376 13 C 3.609925 2.432666 1.452858 4.910624 12.367670 14 C 4.481516 2.872430 2.438884 3.779965 11.382647 15 C 4.929219 3.741268 3.288775 3.587623 10.943400 16 C 5.553504 4.228381 4.209015 3.992877 11.062800 17 C 6.158062 5.194208 5.153919 4.760780 11.236763 18 C 6.438781 5.870757 5.529498 5.005447 11.055027 19 C 5.688273 5.371779 4.760337 4.974372 11.293952 20 C 4.773325 4.274038 3.541523 4.482603 11.393622 21 C 5.782196 4.334902 3.762777 2.408298 9.953453 22 C 7.086918 5.395307 5.048080 1.301417 8.877357 23 C 9.194632 7.255800 7.183834 2.306760 7.768979 24 C 9.303121 7.567962 7.258056 1.376907 6.866135 25 C 10.630412 8.981433 8.587107 2.459074 5.390405 26 C 11.808293 10.040075 9.744799 3.736848 4.831878 27 C 13.042196 11.342395 10.981891 4.876310 3.509263 28 C 13.216859 11.692509 11.194047 5.074426 2.595252 29 C 12.183996 10.806024 10.209680 4.228680 3.510613 30 C 10.857538 9.432644 8.869853 2.845150 4.833406 31 C 14.575516 13.098797 12.564715 6.476457 1.159756 32 H 2.150321 2.100299 3.131170 8.566751 16.166481 33 H 2.149884 3.228152 2.129233 7.344515 14.527652 34 H 5.853197 4.203165 4.460206 4.106161 11.182375 35 H 7.479647 6.953207 6.611668 5.421546 10.748832 36 H 6.033214 4.881980 4.038734 2.569380 9.724376 37 H 10.054830 8.033810 8.076885 3.349518 7.731843 38 H 11.850965 9.952674 9.787217 4.090810 5.633323 39 H 13.952030 12.179344 11.880542 5.838952 3.490690 40 H 12.500487 11.281366 10.589210 4.861725 3.493137 41 H 10.081111 8.808337 8.150730 2.477878 5.650070 42 H 3.933009 3.307388 2.068199 4.962131 12.158537 43 H 4.154893 2.792876 2.084976 5.128218 12.475180 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537594 0.000000 14 C 4.057803 3.615144 1.517752 0.000000 15 C 4.665109 4.126084 2.690409 1.569577 0.000000 16 C 5.054323 5.045616 3.894912 2.590702 1.480373 17 C 5.792011 5.752506 4.993724 3.828184 2.452385 18 C 6.371330 5.898904 5.311698 4.372464 2.813406 19 C 5.845619 4.983842 4.515361 3.891365 2.431948 20 C 4.893541 3.915304 3.184487 2.685755 1.470507 21 C 5.480907 4.795793 2.598839 1.469956 1.583599 22 C 6.613141 6.179074 3.885574 2.621547 2.680584 23 C 8.507393 8.409100 6.088381 4.795005 4.887525 24 C 8.799012 8.383120 6.045437 4.836616 4.720238 25 C 10.198407 9.654525 7.327709 6.190905 5.948872 26 C 11.285727 10.871165 8.492760 7.334804 7.188452 27 C 12.577084 12.064235 9.701461 8.585638 8.356047 28 C 12.885311 12.174723 9.894693 8.853113 8.478023 29 C 11.953529 11.108875 8.921401 7.939127 7.463983 30 C 10.589492 9.805581 7.594211 6.569975 6.133696 31 C 14.281630 13.511536 11.255696 10.248151 9.833358 32 H 1.080193 3.135937 4.463112 4.874481 5.434467 33 H 3.149947 1.079563 2.877022 4.063634 4.431893 34 H 5.117932 5.456193 4.160516 2.759676 2.220106 35 H 7.433618 6.950200 6.347365 5.370234 3.804048 36 H 5.954828 4.895088 2.757276 2.179012 2.211791 37 H 9.280669 9.332888 7.031755 5.736359 5.864529 38 H 11.217914 10.982651 8.579408 7.389062 7.384387 39 H 13.429652 12.999798 10.607463 9.477843 9.305283 40 H 12.378379 11.390159 9.314891 8.419285 7.845132 41 H 9.912729 9.000469 6.897933 5.947636 5.404911 42 H 4.145197 2.666202 1.086450 2.176198 2.903676 43 H 3.903793 3.175359 1.093046 2.120813 3.559835 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770735 2.379688 1.349505 0.000000 20 C 2.440750 2.731049 2.351352 1.335196 0.000000 21 C 2.639737 3.731209 4.051682 3.634806 2.644963 22 C 3.101244 4.133179 4.636613 4.574356 3.861515 23 C 4.748683 5.587734 6.304119 6.610848 6.126782 24 C 4.820620 5.534819 5.942064 6.128636 5.730803 25 C 6.057973 6.586199 6.798662 7.010566 6.774652 26 C 7.172790 7.701387 8.023828 8.331816 8.101830 27 C 8.361962 8.778736 8.965441 9.276369 9.148161 28 C 8.594930 8.893775 8.852360 9.085114 9.063478 29 C 7.698829 7.957286 7.766970 7.897508 7.906151 30 C 6.390293 6.753625 6.664007 6.770694 6.674848 31 C 9.951909 10.174550 10.047468 10.284481 10.336639 32 H 5.584049 6.248898 6.956118 6.584481 5.737122 33 H 5.523374 6.140144 6.039590 4.948762 3.931291 34 H 1.082030 2.111658 3.398283 3.852578 3.429414 35 H 3.306665 2.186945 1.088400 2.159651 3.326932 36 H 3.479175 4.384187 4.366755 3.691862 2.712018 37 H 5.576879 6.360734 7.164747 7.577315 7.136770 38 H 7.271071 7.890305 8.394329 8.754698 8.444490 39 H 9.246337 9.673027 9.931002 10.292269 10.156032 40 H 8.159608 8.315304 7.938301 7.993813 8.096951 41 H 5.799207 6.123829 5.879638 5.861486 5.785068 42 H 4.303935 5.246192 5.267683 4.263368 2.959872 43 H 4.681599 5.881401 6.294673 5.548314 4.218425 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863529 3.588525 2.540012 1.475885 0.000000 26 C 6.093396 4.721549 3.030111 2.508630 1.400382 27 C 7.278538 5.973940 4.411368 3.779826 2.421907 28 C 7.449887 6.309356 5.210816 4.270903 2.795154 29 C 6.489519 5.520477 4.950542 3.764978 2.421746 30 C 5.130017 4.135593 3.768225 2.485830 1.399849 31 C 8.828071 7.727498 6.622267 5.706386 4.230650 32 H 6.306795 7.326948 9.050533 9.462737 10.891040 33 H 5.012072 6.463531 8.798375 8.610860 9.787094 34 H 2.964112 3.082733 4.318838 4.694250 6.024130 35 H 4.879200 5.269260 6.686469 6.235615 6.900161 36 H 1.085153 2.128072 4.478494 3.909076 4.945370 37 H 4.932031 3.482942 1.080072 2.210753 2.943493 38 H 6.288638 4.841097 2.739093 2.738035 2.162194 39 H 8.220133 6.866031 5.073354 4.653928 3.404737 40 H 6.950215 6.156213 5.889924 4.632596 3.404626 41 H 4.479536 3.740983 4.033409 2.677372 2.146821 42 H 2.758502 4.154249 6.488570 6.216923 7.366917 43 H 3.075846 4.110075 6.089249 6.142222 7.426997 26 27 28 29 30 26 C 0.000000 27 C 1.385501 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454822 3.721374 32 H 11.920411 13.238161 13.615097 12.733362 11.359466 33 H 11.057742 12.182154 12.177357 11.042193 9.794328 34 H 6.994775 8.256967 8.663599 7.911324 6.584071 35 H 8.078832 8.898876 8.693201 7.617618 6.647482 36 H 6.249345 7.317695 7.317614 6.245710 4.958550 37 H 2.924276 4.254501 5.284140 5.303615 4.303890 38 H 1.084380 2.131482 3.384946 3.871606 3.401335 39 H 2.147174 1.083975 2.156612 3.406543 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609833 9.729633 9.773437 8.703616 7.437231 43 H 8.496279 9.720369 9.999813 9.115094 7.800408 31 32 33 34 35 31 C 0.000000 32 H 15.024431 0.000000 33 H 13.466158 4.165298 0.000000 34 H 10.051959 5.513862 6.078185 0.000000 35 H 9.798509 7.985797 7.036766 4.190485 0.000000 36 H 8.635292 6.878200 4.878371 3.973542 5.126642 37 H 6.624226 9.745089 9.776402 5.020600 7.487394 38 H 4.583603 11.783133 11.263380 6.933091 8.520512 39 H 2.674758 14.053474 13.154437 9.060947 9.851924 40 H 2.675944 13.200023 11.229105 8.494981 7.712134 41 H 4.597454 10.727467 8.922336 6.146819 5.894536 42 H 11.080949 5.194392 2.573180 4.780665 6.249052 43 H 11.362345 4.810603 3.530625 4.759367 7.313353 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588350 2.281585 0.000000 39 H 8.308005 4.708996 2.455021 0.000000 40 H 6.575931 6.321259 4.955649 4.301348 0.000000 41 H 4.178253 4.774439 4.294951 4.954973 2.477011 42 H 2.494202 7.495644 8.824410 10.685719 8.980902 43 H 3.216657 6.968737 8.502618 10.572983 9.570406 41 42 43 41 H 0.000000 42 H 6.641617 0.000000 43 H 7.199653 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248743 0.0642517 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8913629137 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8572458187 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000034 0.000013 -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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3056. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2633 2504. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3056. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2450 2230. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001582 -0.000000332 0.000000179 2 9 -0.000000325 -0.000002346 -0.000000167 3 9 -0.000001423 0.000001005 0.000000022 4 8 0.000001339 0.000000602 -0.000000021 5 1 0.000001567 0.000000510 0.000000255 6 7 0.000000149 0.000001829 -0.000000030 7 7 0.000001372 0.000001237 0.000000065 8 7 0.000000397 0.000001831 0.000000057 9 7 -0.000000051 0.000000029 -0.000000046 10 7 -0.000001472 -0.000001376 -0.000000204 11 6 0.000000886 0.000001192 0.000000158 12 6 0.000000160 0.000001889 0.000000372 13 6 0.000000171 0.000001850 0.000000153 14 6 0.000000408 0.000000664 -0.000000006 15 6 -0.000000069 0.000000261 -0.000000011 16 6 -0.000000075 -0.000000700 -0.000000030 17 6 -0.000000196 -0.000001590 0.000000038 18 6 -0.000001311 -0.000001110 -0.000000119 19 6 -0.000001730 -0.000000515 -0.000000079 20 6 -0.000001105 0.000000235 -0.000000223 21 6 -0.000000035 0.000000599 0.000000030 22 6 0.000000538 0.000000100 0.000000006 23 6 0.000001346 -0.000000601 -0.000000015 24 6 0.000000518 -0.000000489 0.000000072 25 6 0.000000140 -0.000000543 -0.000000001 26 6 0.000000644 -0.000000968 -0.000000131 27 6 0.000000171 -0.000001097 0.000000070 28 6 -0.000000684 -0.000001147 -0.000000240 29 6 -0.000001248 -0.000000626 -0.000000061 30 6 -0.000000823 -0.000000734 -0.000000175 31 6 -0.000001211 -0.000001197 0.000000100 32 1 0.000001460 0.000001100 0.000000124 33 1 -0.000000647 0.000002344 0.000000100 34 1 0.000000790 -0.000000931 -0.000000063 35 1 -0.000001828 -0.000001808 -0.000000203 36 1 -0.000000515 0.000001035 0.000000034 37 1 0.000001818 -0.000001041 0.000000049 38 1 0.000001285 -0.000001048 0.000000038 39 1 0.000000579 -0.000001394 -0.000000030 40 1 -0.000001966 -0.000000638 -0.000000166 41 1 -0.000001231 -0.000000272 -0.000000112 42 1 -0.000000283 0.000002031 0.000000073 43 1 0.000000908 0.000002159 0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002346 RMS 0.000000921 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 0.000000061 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 33 44 123 DE= 1.41D-11 DEPred=-2.65D-11 R=-5.33D-01 Trust test=-5.33D-01 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00171 0.00238 0.00314 0.00466 0.00915 Eigenvalues --- 0.01069 0.01290 0.01483 0.01604 0.01755 Eigenvalues --- 0.01862 0.01881 0.01974 0.02022 0.02043 Eigenvalues --- 0.02098 0.02138 0.02146 0.02156 0.02168 Eigenvalues --- 0.02201 0.02214 0.02223 0.02271 0.02413 Eigenvalues --- 0.02442 0.02507 0.02549 0.02580 0.02613 Eigenvalues --- 0.02952 0.03544 0.04088 0.05093 0.05381 Eigenvalues --- 0.05707 0.05776 0.06593 0.06860 0.07241 Eigenvalues --- 0.07382 0.08187 0.09196 0.10092 0.12036 Eigenvalues --- 0.12666 0.14103 0.15514 0.15781 0.15865 Eigenvalues --- 0.15920 0.15972 0.16002 0.16008 0.16128 Eigenvalues --- 0.16555 0.17445 0.18332 0.19357 0.20389 Eigenvalues --- 0.21952 0.22244 0.22881 0.23180 0.23791 Eigenvalues --- 0.23883 0.24190 0.24487 0.24760 0.24897 Eigenvalues --- 0.25073 0.25215 0.25931 0.26834 0.27626 Eigenvalues --- 0.29613 0.30101 0.30711 0.31187 0.32209 Eigenvalues --- 0.33158 0.33850 0.34403 0.34856 0.34965 Eigenvalues --- 0.35104 0.35291 0.35324 0.35383 0.35432 Eigenvalues --- 0.35458 0.35475 0.35590 0.35696 0.35833 Eigenvalues --- 0.36159 0.36352 0.36616 0.40368 0.42228 Eigenvalues --- 0.42536 0.43654 0.44040 0.45840 0.46581 Eigenvalues --- 0.46615 0.48026 0.48174 0.48991 0.49452 Eigenvalues --- 0.50591 0.50686 0.51471 0.52292 0.53687 Eigenvalues --- 0.54263 0.56316 0.56675 0.57969 0.60317 Eigenvalues --- 0.64042 0.68944 1.28435 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-7.10917480D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44408 0.55592 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 3.29316 -0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24035 -0.00000 -0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 0.00000 0.00000 -0.00000 0.00000 2.53644 R4 2.55232 -0.00000 -0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 -0.00000 -0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 0.00000 0.00000 -0.00000 0.00000 2.60110 R7 2.55982 0.00000 0.00000 0.00000 0.00000 2.55982 R8 2.49879 0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 0.00000 0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 -0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 -0.00000 -0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 -0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 0.00000 -0.00000 0.00000 0.00000 2.45932 R14 2.60198 0.00000 0.00000 -0.00000 0.00000 2.60198 R15 2.19162 -0.00000 -0.00000 0.00000 -0.00000 2.19162 R16 2.04127 0.00000 0.00000 0.00000 0.00000 2.04127 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 -0.00000 -0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 0.00000 0.00000 -0.00000 0.00000 2.05309 R20 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R21 2.96607 0.00000 -0.00000 -0.00000 -0.00000 2.96607 R22 2.77781 0.00000 0.00000 0.00000 0.00000 2.77781 R23 2.79750 0.00000 0.00000 0.00000 0.00000 2.79750 R24 2.77886 -0.00000 0.00000 -0.00000 0.00000 2.77886 R25 2.99257 -0.00000 -0.00000 0.00000 -0.00000 2.99257 R26 2.54414 -0.00000 -0.00000 0.00000 -0.00000 2.54414 R27 2.04474 -0.00000 -0.00000 0.00000 0.00000 2.04474 R28 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R29 2.55020 -0.00000 -0.00000 0.00000 -0.00000 2.55019 R30 2.05678 -0.00000 -0.00000 0.00000 -0.00000 2.05678 R31 2.52315 -0.00000 -0.00000 -0.00000 -0.00000 2.52315 R32 2.79137 -0.00000 0.00000 -0.00000 0.00000 2.79137 R33 2.05064 -0.00000 0.00000 -0.00000 0.00000 2.05064 R34 2.58389 0.00000 -0.00000 -0.00000 -0.00000 2.58389 R35 2.04104 0.00000 0.00000 -0.00000 0.00000 2.04104 R36 2.78902 0.00000 -0.00000 -0.00000 -0.00000 2.78902 R37 2.64634 -0.00000 -0.00000 -0.00000 -0.00000 2.64634 R38 2.64533 -0.00000 -0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R41 2.64485 -0.00000 0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 0.00000 0.00000 -0.00000 0.00000 2.04842 R43 2.64369 0.00000 0.00000 -0.00000 0.00000 2.64369 R44 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.55370 0.00000 -0.00000 -0.00000 -0.00000 1.55370 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79392 0.00000 0.00000 -0.00000 -0.00000 1.79392 A4 1.79324 0.00000 0.00000 -0.00000 0.00000 1.79324 A5 1.90961 0.00000 -0.00000 0.00000 0.00000 1.90961 A6 2.09550 0.00000 0.00000 -0.00000 0.00000 2.09550 A7 2.27783 -0.00000 -0.00000 0.00000 -0.00000 2.27783 A8 1.94999 -0.00000 -0.00000 -0.00000 -0.00000 1.94999 A9 2.00108 -0.00000 -0.00000 0.00000 -0.00000 2.00108 A10 2.15832 0.00000 0.00000 -0.00000 -0.00000 2.15832 A11 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A12 1.92690 -0.00000 -0.00000 0.00000 0.00000 1.92690 A13 2.21214 0.00000 0.00000 -0.00000 0.00000 2.21214 A14 2.14415 0.00000 -0.00000 0.00000 -0.00000 2.14415 A15 1.92600 -0.00000 0.00000 0.00000 0.00000 1.92601 A16 1.88853 -0.00000 -0.00000 0.00000 -0.00000 1.88853 A17 1.90492 -0.00000 -0.00000 -0.00000 -0.00000 1.90492 A18 1.96016 0.00000 -0.00000 -0.00000 -0.00000 1.96016 A19 1.87680 0.00000 0.00000 0.00000 0.00000 1.87680 A20 1.90688 -0.00000 -0.00000 -0.00000 -0.00000 1.90688 A21 1.97487 -0.00000 0.00000 0.00000 0.00000 1.97487 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0.00000 -0.00000 3.14162 D1 0.00773 0.00000 -0.00000 0.00000 -0.00000 0.00773 D2 3.13444 0.00000 -0.00000 -0.00000 -0.00000 3.13443 D3 -0.00873 0.00000 0.00000 -0.00000 0.00000 -0.00873 D4 3.12197 -0.00000 -0.00000 -0.00000 -0.00000 3.12197 D5 -0.84940 0.00000 0.00000 0.00000 0.00001 -0.84940 D6 1.68804 0.00000 0.00000 0.00001 0.00001 1.68805 D7 2.91110 0.00000 0.00000 0.00001 0.00001 2.91111 D8 -0.00816 0.00000 0.00000 0.00000 0.00000 -0.00816 D9 3.13412 0.00000 0.00000 0.00000 0.00000 3.13412 D10 0.00732 -0.00000 -0.00000 -0.00000 -0.00000 0.00732 D11 -3.13052 0.00000 0.00000 -0.00000 0.00000 -3.13052 D12 -0.00058 -0.00000 -0.00000 -0.00000 -0.00000 -0.00058 D13 3.11971 -0.00000 -0.00000 -0.00000 -0.00000 3.11970 D14 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.13673 0.00000 0.00000 0.00000 0.00000 -3.13673 D16 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00450 D17 3.13350 0.00000 0.00000 0.00000 0.00000 3.13350 D18 -3.12184 0.00000 0.00000 0.00000 0.00000 -3.12184 D19 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-2.50839 -0.00000 0.00001 -0.00000 0.00001 -2.50838 D56 0.51819 0.00000 0.00001 0.00000 0.00001 0.51820 D57 1.22658 0.00000 0.00002 0.00000 0.00002 1.22660 D58 -2.03002 0.00000 0.00001 0.00000 0.00001 -2.03000 D59 -0.22249 0.00000 0.00001 0.00000 0.00001 -0.22249 D60 -2.56454 0.00000 0.00001 0.00000 0.00001 -2.56454 D61 2.28300 0.00000 -0.00000 -0.00000 -0.00000 2.28300 D62 -0.05905 0.00000 -0.00000 -0.00000 -0.00000 -0.05905 D63 3.13257 0.00000 0.00000 -0.00000 0.00000 3.13257 D64 -0.20337 0.00000 0.00000 0.00000 0.00000 -0.20337 D65 -0.02615 -0.00000 -0.00000 0.00000 0.00000 -0.02615 D66 2.92110 0.00000 0.00000 0.00000 0.00000 2.92110 D67 -2.83580 0.00000 0.00000 0.00000 0.00000 -2.83580 D68 0.48865 0.00000 0.00000 0.00000 0.00000 0.48865 D69 0.49639 0.00000 0.00000 -0.00000 0.00000 0.49639 D70 -2.46235 0.00000 0.00000 -0.00000 0.00000 -2.46235 D71 -0.26150 -0.00000 -0.00000 0.00000 -0.00000 -0.26150 D72 2.68491 0.00000 -0.00000 0.00000 -0.00000 2.68490 D73 2.76703 0.00000 -0.00001 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D92 -3.12012 -0.00000 0.00000 0.00000 0.00000 -3.12012 D93 3.13416 -0.00000 -0.00000 0.00000 -0.00000 3.13415 D94 -0.00643 -0.00000 -0.00000 0.00000 -0.00000 -0.00644 D95 -0.00693 -0.00000 -0.00000 0.00000 -0.00000 -0.00693 D96 3.13567 0.00000 -0.00000 0.00000 -0.00000 3.13567 D97 -0.00477 0.00000 -0.00000 0.00000 -0.00000 -0.00477 D98 -3.14008 -0.00000 -0.00000 0.00000 -0.00000 -3.14008 D99 3.12443 0.00000 0.00000 -0.00000 0.00000 3.12443 D100 -0.01088 0.00000 -0.00000 -0.00000 -0.00000 -0.01088 D101 -0.00138 -0.00000 -0.00000 0.00000 -0.00000 -0.00138 D102 -3.13954 -0.00000 -0.00000 0.00000 -0.00000 -3.13954 D103 3.13395 0.00000 -0.00000 -0.00000 -0.00000 3.13395 D104 -0.00421 -0.00000 -0.00000 0.00000 -0.00000 -0.00421 D105 0.00330 0.00000 0.00000 -0.00000 0.00000 0.00330 D106 -3.14002 -0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D107 3.14145 0.00000 0.00000 -0.00000 0.00000 3.14146 D108 -0.00186 0.00000 0.00000 -0.00000 0.00000 -0.00186 D109 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D110 3.14150 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D111 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 -0.00000 0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.617254D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695285 5.257322 7.294689 2 9 0 -1.100815 8.022668 3.891008 3 9 0 3.912788 9.708383 3.997479 4 8 0 3.114900 5.640133 4.848031 5 1 0 3.295264 5.419607 3.912550 6 7 0 5.250498 7.453935 0.932552 7 7 0 4.383835 6.031064 2.448324 8 7 0 4.972031 7.081502 3.069419 9 7 0 2.056586 7.510313 8.469263 10 7 0 -0.504592 9.396269 15.391892 11 6 0 4.574697 6.304205 1.169921 12 6 0 5.477668 7.916549 2.150280 13 6 0 4.954538 7.172633 4.519310 14 6 0 3.552130 6.930097 5.046567 15 6 0 2.440552 8.033170 4.940785 16 6 0 1.079871 7.561377 4.598051 17 6 0 0.133639 8.438819 4.214290 18 6 0 0.374069 9.858617 4.381639 19 6 0 1.662502 10.257975 4.341412 20 6 0 2.679076 9.399450 4.452135 21 6 0 3.098848 7.552776 6.298597 22 6 0 2.318446 6.883480 7.359220 23 6 0 1.041577 5.476944 8.864620 24 6 0 1.332569 6.725915 9.338970 25 6 0 0.939175 7.282748 10.647944 26 6 0 0.403069 6.470686 11.655026 27 6 0 0.027912 7.009342 12.875157 28 6 0 0.191223 8.379802 13.107604 29 6 0 0.732430 9.200516 12.112279 30 6 0 1.102076 8.651020 10.894666 31 6 0 -0.193598 8.942241 14.371022 32 1 0 4.213564 5.649997 0.389914 33 1 0 5.989137 8.831491 2.408612 34 1 0 0.850600 6.506697 4.674695 35 1 0 -0.454826 10.488587 4.698949 36 1 0 3.738290 8.328402 6.707345 37 1 0 0.478289 4.686887 9.339038 38 1 0 0.285203 5.404494 11.496215 39 1 0 -0.384996 6.373621 13.649992 40 1 0 0.859515 10.261553 12.294716 41 1 0 1.521782 9.280148 10.118979 42 1 0 5.338641 8.148602 4.802722 43 1 0 5.601551 6.395959 4.935125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200997 0.000000 3 F 5.966645 5.290481 0.000000 4 O 2.854468 4.936054 4.232106 0.000000 5 H 3.745014 5.109003 4.333838 0.977900 0.000000 6 N 7.611927 7.029588 4.033086 4.814731 4.103879 7 N 5.595912 6.010758 4.018015 2.742556 1.924272 8 N 5.649566 6.200021 2.980570 2.947870 2.506853 9 N 2.566346 5.584990 5.317315 4.210810 5.164205 10 N 9.356016 11.597956 12.224700 11.763600 12.729024 11 C 6.848339 6.524482 4.474554 4.012541 3.153010 12 C 6.916853 6.805721 3.011921 4.247658 3.755423 13 C 4.689762 6.146920 2.790624 2.416791 2.488864 14 C 3.361562 4.917208 2.991578 1.376442 1.906189 15 C 3.715053 3.693701 2.421496 2.487966 2.935731 16 C 3.599897 2.338396 3.604960 2.809806 3.156748 17 C 4.695691 1.342226 3.992589 4.137896 4.382073 18 C 5.603873 2.405558 3.562679 5.052255 5.334627 19 C 5.807706 3.582650 2.341821 4.867297 5.124417 20 C 5.119099 4.061769 1.350629 3.805146 4.063249 21 C 2.869024 4.863585 3.256422 2.400542 3.206588 22 C 1.742666 5.001759 4.671541 2.913129 3.869966 23 C 1.714717 5.983926 7.059603 4.523084 5.441084 24 C 2.543111 6.105999 6.639591 4.952188 5.916473 25 C 3.989784 7.096846 7.678200 6.408663 7.374821 26 C 4.706869 8.059174 9.024346 7.374213 8.331596 27 C 6.082051 9.111301 10.059337 8.708559 9.671152 28 C 6.767723 9.313568 9.930234 9.180099 10.146273 29 C 6.299607 8.505140 8.730554 8.433374 9.386104 30 C 4.982863 7.368771 7.522587 7.048312 8.000129 31 C 8.198842 10.559326 11.183013 10.608367 11.574142 32 H 7.360152 6.791897 5.438336 4.591510 3.647646 33 H 7.421967 7.288287 2.757656 4.939309 4.599971 34 H 3.023044 2.592366 4.481786 2.430644 2.781908 35 H 6.223100 2.674103 4.491862 6.022680 6.354224 36 H 3.735020 5.607332 3.046009 3.327529 4.058108 37 H 2.446597 6.580428 8.095891 5.294293 6.157841 38 H 4.434277 8.161805 9.376240 7.229181 8.159208 39 H 6.779644 9.923181 11.079828 9.500621 10.453336 40 H 7.123280 8.915033 8.858477 9.049718 9.981885 41 H 4.918318 6.873638 6.585822 6.600805 7.521222 42 H 5.276688 6.504897 2.261502 3.352535 3.523523 43 H 4.703504 6.975535 3.834483 2.600441 2.705158 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185735 6.622384 6.151586 0.000000 10 N 15.683311 14.239286 13.681918 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815111 15.415073 12 C 1.322301 2.200080 1.340816 7.197108 14.605386 13 C 3.609925 2.432666 1.452857 4.910629 12.367688 14 C 4.481516 2.872431 2.438885 3.779966 11.382651 15 C 4.929224 3.741275 3.288779 3.587612 10.943379 16 C 5.553517 4.228399 4.209026 3.992851 11.062746 17 C 6.158088 5.194236 5.153938 4.760739 11.236673 18 C 6.438809 5.870783 5.529516 5.005403 11.054929 19 C 5.688294 5.371798 4.760350 4.974343 11.293889 20 C 4.773333 4.274048 3.541529 4.482593 11.393595 21 C 5.782197 4.334905 3.762778 2.408299 9.953455 22 C 7.086918 5.395307 5.048080 1.301417 8.877357 23 C 9.194630 7.255797 7.183831 2.306760 7.768978 24 C 9.303120 7.567962 7.258057 1.376907 6.866135 25 C 10.630412 8.981434 8.587111 2.459074 5.390406 26 C 11.808293 10.040076 9.744801 3.736848 4.831879 27 C 13.042197 11.342396 10.981896 4.876310 3.509264 28 C 13.216860 11.692511 11.194055 5.074426 2.595252 29 C 12.183997 10.806027 10.209689 4.228681 3.510613 30 C 10.857539 9.432646 8.869861 2.845151 4.833406 31 C 14.575518 13.098801 12.564725 6.476459 1.159755 32 H 2.150321 2.100299 3.131170 8.566750 16.166474 33 H 2.149884 3.228152 2.129233 7.344519 14.527665 34 H 5.853204 4.203178 4.460213 4.106141 11.182329 35 H 7.479678 6.953234 6.611684 5.421491 10.748705 36 H 6.033217 4.881982 4.038735 2.569387 9.724389 37 H 10.054827 8.033806 8.076882 3.349518 7.731842 38 H 11.850964 9.952673 9.787216 4.090809 5.633324 39 H 13.952030 12.179345 11.880545 5.838951 3.490690 40 H 12.500489 11.281370 10.589222 4.861727 3.493136 41 H 10.081112 8.808339 8.150740 2.477881 5.650070 42 H 3.933008 3.307388 2.068199 4.962138 12.158559 43 H 4.154894 2.792877 2.084976 5.128225 12.475208 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057803 3.615144 1.517752 0.000000 15 C 4.665116 4.126087 2.690407 1.569576 0.000000 16 C 5.054340 5.045626 3.894915 2.590704 1.480374 17 C 5.792042 5.752525 4.993729 3.828186 2.452385 18 C 6.371362 5.898925 5.311700 4.372463 2.813406 19 C 5.845642 4.983857 4.515361 3.891364 2.431947 20 C 4.893552 3.915310 3.184487 2.685755 1.470507 21 C 5.480909 4.795795 2.598837 1.469956 1.583599 22 C 6.613141 6.179075 3.885573 2.621547 2.680582 23 C 8.507390 8.409099 6.088378 4.795003 4.887525 24 C 8.799011 8.383121 6.045440 4.836617 4.720230 25 C 10.198406 9.654528 7.327716 6.190906 5.948859 26 C 11.285726 10.871167 8.492764 7.334805 7.188443 27 C 12.577083 12.064239 9.701469 8.585640 8.356035 28 C 12.885310 12.174730 9.894707 8.853115 8.478005 29 C 11.953528 11.108883 8.921417 7.939131 7.463960 30 C 10.589490 9.805588 7.594226 6.569978 6.133674 31 C 14.281629 13.511545 11.255712 10.248154 9.833338 32 H 1.080193 3.135937 4.463112 4.874482 5.434475 33 H 3.149947 1.079563 2.877022 4.063633 4.431893 34 H 5.117943 5.456199 4.160519 2.759677 2.220106 35 H 7.433652 6.950221 6.347365 5.370232 3.804046 36 H 5.954831 4.895090 2.757274 2.179012 2.211792 37 H 9.280665 9.332885 7.031750 5.736357 5.864530 38 H 11.217913 10.982651 8.579406 7.389061 7.384384 39 H 13.429651 12.999801 10.607469 9.477845 9.305273 40 H 12.378377 11.390170 9.314912 8.419289 7.845105 41 H 9.912727 9.000478 6.897951 5.947639 5.404885 42 H 4.145196 2.666201 1.086451 2.176198 2.903671 43 H 3.903794 3.175359 1.093047 2.120813 3.559833 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770733 2.379687 1.349505 0.000000 20 C 2.440749 2.731049 2.351353 1.335196 0.000000 21 C 2.639735 3.731203 4.051673 3.634799 2.644964 22 C 3.101236 4.133164 4.636597 4.574345 3.861514 23 C 4.748678 5.587720 6.304105 6.610840 6.126783 24 C 4.820598 5.534782 5.942026 6.128612 5.730796 25 C 6.057940 6.586143 6.798604 7.010529 6.774638 26 C 7.172765 7.701343 8.023781 8.331786 8.101820 27 C 8.361929 8.778679 8.965380 9.276330 9.148146 28 C 8.594883 8.893696 8.852276 9.085060 9.063456 29 C 7.698774 7.957195 7.766872 7.897444 7.906124 30 C 6.390241 6.753542 6.663918 6.770636 6.674824 31 C 9.951858 10.174464 10.047376 10.284422 10.336615 32 H 5.584068 6.248934 6.956154 6.584506 5.737133 33 H 5.523380 6.140157 6.039604 4.948773 3.931294 34 H 1.082030 2.111658 3.398284 3.852577 3.429413 35 H 3.306665 2.186947 1.088400 2.159651 3.326932 36 H 3.479173 4.384179 4.366744 3.691854 2.712020 37 H 5.576876 6.360724 7.164737 7.577311 7.136773 38 H 7.271060 7.890280 8.394301 8.754680 8.444487 39 H 9.246309 9.672977 9.930948 10.292235 10.156020 40 H 8.159544 8.315199 7.938186 7.993737 8.096919 41 H 5.799147 6.123734 5.879535 5.861418 5.785039 42 H 4.303934 5.246191 5.267679 4.263362 2.959868 43 H 4.681603 5.881407 6.294674 5.548313 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540012 1.475885 0.000000 26 C 6.093396 4.721548 3.030112 2.508630 1.400381 27 C 7.278538 5.973940 4.411368 3.779826 2.421907 28 C 7.449888 6.309357 5.210815 4.270903 2.795154 29 C 6.489521 5.520478 4.950540 3.764978 2.421746 30 C 5.130019 4.135594 3.768223 2.485830 1.399849 31 C 8.828073 7.727499 6.622266 5.706386 4.230651 32 H 6.306797 7.326949 9.050530 9.462734 10.891037 33 H 5.012072 6.463531 8.798374 8.610862 9.787100 34 H 2.964112 3.082728 4.318835 4.694231 6.024102 35 H 4.879187 5.269238 6.686449 6.235565 6.900085 36 H 1.085153 2.128073 4.478494 3.909080 4.945377 37 H 4.932031 3.482942 1.080072 2.210753 2.943493 38 H 6.288636 4.841096 2.739095 2.738035 2.162194 39 H 8.220133 6.866030 5.073354 4.653928 3.404737 40 H 6.950218 6.156214 5.889922 4.632596 3.404626 41 H 4.479539 3.740984 4.033407 2.677372 2.146821 42 H 2.758500 4.154249 6.488569 6.216928 7.366927 43 H 3.075842 4.110072 6.089244 6.142226 7.427008 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920409 13.238157 13.615091 12.733355 11.359460 33 H 11.057745 12.182160 12.177367 11.042206 9.794339 34 H 6.994755 8.256939 8.663559 7.911276 6.584027 35 H 8.078769 8.898796 8.693091 7.617490 6.647369 36 H 6.249348 7.317700 7.317625 6.245726 4.958565 37 H 2.924277 4.254501 5.284138 5.303612 4.303887 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609839 9.729644 9.773455 8.703638 7.437250 43 H 8.496286 9.720381 9.999835 9.115121 7.800431 31 32 33 34 35 31 C 0.000000 32 H 15.024425 0.000000 33 H 13.466171 4.165298 0.000000 34 H 10.051915 5.513875 6.078188 0.000000 35 H 9.798389 7.985838 7.036780 4.190486 0.000000 36 H 8.635305 6.878203 4.878373 3.973541 5.126625 37 H 6.624224 9.745085 9.776400 5.020599 7.487379 38 H 4.583604 11.783133 11.263379 6.933084 8.520473 39 H 2.674758 14.053471 13.154441 9.060925 9.851852 40 H 2.675944 13.200015 11.229121 8.494924 7.711985 41 H 4.597454 10.727460 8.922349 6.146767 5.894406 42 H 11.080970 5.194392 2.573179 4.780665 6.249045 43 H 11.362371 4.810604 3.530624 4.759372 7.313350 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588347 2.281591 0.000000 39 H 8.308008 4.708998 2.455021 0.000000 40 H 6.575951 6.321255 4.955649 4.301348 0.000000 41 H 4.178274 4.774435 4.294951 4.954973 2.477011 42 H 2.494201 7.495642 8.824410 10.685727 8.980930 43 H 3.216651 6.968730 8.502615 10.572992 9.570439 41 42 43 41 H 0.000000 42 H 6.641641 0.000000 43 H 7.199681 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248754 0.0642520 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8920915181 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8579744097 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000008 -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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2890. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3339 1232. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2890. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 2504 1730. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001452 -0.000000298 0.000000030 2 9 -0.000000147 -0.000002278 -0.000000151 3 9 -0.000001034 0.000001108 -0.000000078 4 8 0.000001349 0.000000563 0.000000085 5 1 0.000001541 0.000000603 0.000000133 6 7 0.000000321 0.000001731 0.000000265 7 7 0.000001084 0.000001167 0.000000110 8 7 0.000000491 0.000001805 0.000000163 9 7 0.000000083 -0.000000069 -0.000000008 10 7 -0.000001443 -0.000001364 -0.000000001 11 6 0.000001061 0.000001360 0.000000022 12 6 -0.000000060 0.000002069 -0.000000055 13 6 0.000000382 0.000001747 0.000000117 14 6 0.000000509 0.000000722 0.000000103 15 6 -0.000000356 0.000000013 0.000000095 16 6 0.000000044 -0.000000814 -0.000000009 17 6 -0.000000378 -0.000001386 -0.000000121 18 6 -0.000001442 -0.000001335 -0.000000155 19 6 -0.000001915 -0.000000327 -0.000000198 20 6 -0.000001199 0.000000133 0.000000066 21 6 0.000000037 0.000000607 -0.000000015 22 6 0.000000407 0.000000185 0.000000157 23 6 0.000001264 -0.000000708 0.000000045 24 6 0.000000580 -0.000000352 -0.000000098 25 6 0.000000054 -0.000000674 -0.000000043 26 6 0.000000483 -0.000001000 0.000000060 27 6 0.000000169 -0.000000907 0.000000013 28 6 -0.000000751 -0.000000924 0.000000106 29 6 -0.000001260 -0.000000869 0.000000119 30 6 -0.000000803 -0.000000424 -0.000000028 31 6 -0.000000999 -0.000001475 -0.000000711 32 1 0.000001498 0.000001063 0.000000174 33 1 -0.000000691 0.000002294 0.000000084 34 1 0.000000806 -0.000000910 0.000000023 35 1 -0.000001790 -0.000001847 -0.000000281 36 1 -0.000000464 0.000001046 0.000000023 37 1 0.000001808 -0.000001019 0.000000074 38 1 0.000001227 -0.000001041 -0.000000009 39 1 0.000000562 -0.000001391 -0.000000100 40 1 -0.000001856 -0.000000697 -0.000000171 41 1 -0.000001176 -0.000000306 -0.000000089 42 1 -0.000000293 0.000002025 0.000000091 43 1 0.000000842 0.000002175 0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002294 RMS 0.000000915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000486 RMS 0.000000107 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 32 33 44 124 DE= 4.09D-11 DEPred=-2.62D-11 R=-1.56D+00 Trust test=-1.56D+00 RLast= 8.57D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00214 0.00303 0.00371 0.00527 0.00896 Eigenvalues --- 0.01071 0.01313 0.01483 0.01631 0.01776 Eigenvalues --- 0.01846 0.01897 0.01965 0.02009 0.02040 Eigenvalues --- 0.02098 0.02146 0.02148 0.02158 0.02171 Eigenvalues --- 0.02204 0.02215 0.02236 0.02271 0.02415 Eigenvalues --- 0.02439 0.02526 0.02575 0.02584 0.02622 Eigenvalues --- 0.02845 0.03573 0.04282 0.05109 0.05354 Eigenvalues --- 0.05709 0.05777 0.06600 0.06838 0.07222 Eigenvalues --- 0.07369 0.08185 0.09205 0.10064 0.11974 Eigenvalues --- 0.12702 0.14126 0.15481 0.15780 0.15869 Eigenvalues --- 0.15926 0.15972 0.16002 0.16008 0.16127 Eigenvalues --- 0.16556 0.17388 0.18273 0.19349 0.20402 Eigenvalues --- 0.21962 0.22281 0.22875 0.23203 0.23791 Eigenvalues --- 0.23878 0.24184 0.24454 0.24770 0.24944 Eigenvalues --- 0.25067 0.25222 0.25928 0.26799 0.27624 Eigenvalues --- 0.29621 0.29984 0.30697 0.31114 0.32158 Eigenvalues --- 0.33127 0.34002 0.34387 0.34798 0.34966 Eigenvalues --- 0.35077 0.35287 0.35319 0.35387 0.35433 Eigenvalues --- 0.35455 0.35484 0.35577 0.35684 0.35802 Eigenvalues --- 0.36163 0.36307 0.36638 0.40296 0.42268 Eigenvalues --- 0.42534 0.43511 0.44051 0.45837 0.46578 Eigenvalues --- 0.46612 0.48003 0.48053 0.48966 0.49583 Eigenvalues --- 0.50518 0.50682 0.51466 0.52268 0.53651 Eigenvalues --- 0.54236 0.56288 0.56704 0.57996 0.60280 Eigenvalues --- 0.64029 0.68881 1.28485 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-3.01876270D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14223524D-03 Quartic linear search produced a step of -0.82976. Iteration 1 RMS(Cart)= 0.00002837 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 -0.00000 0.00000 -0.00000 3.29316 R2 3.24034 0.00000 0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 -0.00000 -0.00000 0.00000 0.00000 2.53644 R4 2.55232 0.00000 0.00000 -0.00000 0.00000 2.55232 R5 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 -0.00000 -0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 -0.00000 -0.00000 0.00000 0.00000 2.55982 R8 2.49879 -0.00000 -0.00000 0.00000 -0.00000 2.49879 R9 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 0.00000 0.00000 -0.00000 0.00000 2.49655 R11 2.53378 0.00000 0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 -0.00000 -0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 -0.00000 -0.00000 0.00000 0.00000 2.60198 R15 2.19162 0.00000 0.00000 -0.00000 0.00000 2.19162 R16 2.04127 -0.00000 -0.00000 0.00000 -0.00000 2.04127 R17 2.04008 -0.00000 -0.00000 0.00000 -0.00000 2.04008 R18 2.86814 0.00000 0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 0.00000 -0.00000 0.00000 -0.00000 2.05309 R20 2.06556 -0.00000 -0.00000 0.00000 -0.00000 2.06556 R21 2.96607 -0.00000 0.00000 0.00000 0.00000 2.96607 R22 2.77781 -0.00000 -0.00000 0.00000 -0.00000 2.77781 R23 2.79750 -0.00000 -0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 0.00000 -0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 0.00000 0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 -0.00000 0.00000 -0.00000 0.00000 2.54414 R27 2.04474 -0.00000 -0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 -0.00000 -0.00000 0.00000 -0.00000 2.73954 R29 2.55019 -0.00000 0.00000 -0.00000 0.00000 2.55020 R30 2.05678 -0.00000 0.00000 0.00000 0.00000 2.05678 R31 2.52315 0.00000 0.00000 -0.00000 0.00000 2.52315 R32 2.79137 -0.00000 -0.00000 -0.00000 -0.00000 2.79137 R33 2.05064 0.00000 -0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04104 0.00000 -0.00000 0.00000 -0.00000 2.04104 R36 2.78902 0.00000 0.00000 0.00000 0.00000 2.78902 R37 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R38 2.64533 0.00000 0.00000 -0.00000 0.00000 2.64533 R39 2.61822 -0.00000 -0.00000 0.00000 -0.00000 2.61822 R40 2.04918 0.00000 -0.00000 0.00000 -0.00000 2.04918 R41 2.64485 -0.00000 0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 -0.00000 -0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 -0.00000 -0.00000 0.00000 -0.00000 2.64369 R44 2.71270 -0.00000 -0.00000 0.00000 -0.00000 2.71270 R45 2.61928 -0.00000 -0.00000 0.00000 0.00000 2.61928 R46 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 0.00000 -0.00000 0.00000 -0.00000 2.04723 A1 1.55370 -0.00000 0.00000 -0.00000 0.00000 1.55370 A2 1.86579 0.00000 -0.00000 0.00000 -0.00000 1.86579 A3 1.79392 0.00000 0.00000 0.00000 0.00000 1.79392 A4 1.79324 -0.00000 -0.00000 0.00000 0.00000 1.79324 A5 1.90961 -0.00000 -0.00000 0.00000 0.00000 1.90961 A6 2.09550 -0.00000 -0.00000 -0.00000 -0.00000 2.09550 A7 2.27783 0.00000 0.00000 -0.00000 0.00000 2.27783 A8 1.94999 0.00000 0.00000 0.00000 0.00000 1.94999 A9 2.00108 -0.00000 0.00000 -0.00000 -0.00000 2.00108 A10 2.15832 0.00000 0.00000 -0.00000 0.00000 2.15832 A11 2.12379 -0.00000 -0.00000 0.00000 0.00000 2.12379 A12 1.92690 -0.00000 -0.00000 -0.00000 -0.00000 1.92690 A13 2.21214 0.00000 -0.00000 0.00000 0.00000 2.21214 A14 2.14415 -0.00000 0.00000 -0.00000 -0.00000 2.14415 A15 1.92601 0.00000 -0.00000 -0.00000 -0.00000 1.92600 A16 1.88853 -0.00000 0.00000 0.00000 0.00000 1.88853 A17 1.90492 -0.00000 0.00000 -0.00000 0.00000 1.90492 A18 1.96016 -0.00000 0.00000 0.00000 0.00000 1.96016 A19 1.87680 -0.00000 -0.00000 -0.00000 -0.00000 1.87680 A20 1.90688 0.00000 0.00000 -0.00000 0.00000 1.90688 A21 1.97487 0.00000 -0.00000 0.00000 -0.00000 1.97487 A22 2.00860 -0.00000 -0.00000 0.00000 -0.00000 2.00859 A23 2.00633 0.00000 -0.00000 -0.00000 -0.00000 2.00633 A24 2.11608 0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 3.13415 D94 -0.00644 0.00000 0.00000 -0.00000 0.00000 -0.00644 D95 -0.00693 0.00000 0.00000 -0.00000 0.00000 -0.00693 D96 3.13567 -0.00000 0.00000 0.00000 0.00000 3.13567 D97 -0.00477 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D99 3.12443 -0.00000 -0.00000 0.00000 0.00000 3.12443 D100 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 -0.00000 0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D104 -0.00421 0.00000 0.00000 -0.00000 0.00000 -0.00421 D105 0.00330 0.00000 -0.00000 -0.00000 -0.00000 0.00330 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14146 -0.00000 -0.00000 0.00000 -0.00000 3.14146 D108 -0.00186 -0.00000 -0.00000 0.00000 -0.00000 -0.00186 D109 0.00091 -0.00000 -0.00000 0.00000 0.00000 0.00091 D110 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 -0.00000 -0.00000 0.00000 0.00000 -3.13895 D112 0.00163 0.00000 0.00000 -0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-5.448653D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695257 5.257334 7.294683 2 9 0 -1.100809 8.022634 3.890945 3 9 0 3.912783 9.708388 3.997495 4 8 0 3.114904 5.640135 4.848041 5 1 0 3.295271 5.419607 3.912561 6 7 0 5.250506 7.453945 0.932566 7 7 0 4.383840 6.031072 2.448335 8 7 0 4.972033 7.081511 3.069432 9 7 0 2.056579 7.510317 8.469266 10 7 0 -0.504549 9.396258 15.391918 11 6 0 4.574705 6.304215 1.169933 12 6 0 5.477672 7.916558 2.150294 13 6 0 4.954536 7.172641 4.519323 14 6 0 3.552126 6.930101 5.046574 15 6 0 2.440541 8.033169 4.940778 16 6 0 1.079869 7.561364 4.598029 17 6 0 0.133638 8.438796 4.214243 18 6 0 0.374055 9.858598 4.381581 19 6 0 1.662486 10.257965 4.341374 20 6 0 2.679063 9.399447 4.452124 21 6 0 3.098831 7.552784 6.298596 22 6 0 2.318430 6.883488 7.359219 23 6 0 1.041556 5.476954 8.864617 24 6 0 1.332559 6.725920 9.338973 25 6 0 0.939176 7.282750 10.647951 26 6 0 0.403048 6.470691 11.655024 27 6 0 0.027902 7.009343 12.875161 28 6 0 0.191246 8.379797 13.107621 29 6 0 0.732473 9.200508 12.112305 30 6 0 1.102108 8.651015 10.894688 31 6 0 -0.193564 8.942233 14.371044 32 1 0 4.213575 5.650006 0.389924 33 1 0 5.989141 8.831501 2.408628 34 1 0 0.850602 6.506684 4.674681 35 1 0 -0.454851 10.488565 4.698868 36 1 0 3.738265 8.328417 6.707345 37 1 0 0.478265 4.686897 9.339033 38 1 0 0.285155 5.404503 11.496202 39 1 0 -0.385023 6.373624 13.649988 40 1 0 0.859583 10.261540 12.294752 41 1 0 1.521830 9.280141 10.119007 42 1 0 5.338636 8.148611 4.802737 43 1 0 5.601549 6.395968 4.935140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200990 0.000000 3 F 5.966636 5.290484 0.000000 4 O 2.854469 4.936048 4.232106 0.000000 5 H 3.745013 5.108985 4.333841 0.977900 0.000000 6 N 7.611927 7.029553 4.033089 4.814733 4.103882 7 N 5.595912 6.010725 4.018014 2.742557 1.924274 8 N 5.649569 6.200001 2.980570 2.947871 2.506856 9 N 2.566346 5.585033 5.317307 4.210809 5.164203 10 N 9.356017 11.598049 12.224693 11.763598 12.729023 11 C 6.848339 6.524441 4.474555 4.012543 3.153013 12 C 6.916854 6.805698 3.011923 4.247660 3.755426 13 C 4.689768 6.146913 2.790621 2.416790 2.488865 14 C 3.361563 4.917206 2.991574 1.376442 1.906189 15 C 3.715047 3.693700 2.421495 2.487966 2.935728 16 C 3.599889 2.338395 3.604963 2.809803 3.156738 17 C 4.695686 1.342226 3.992591 4.137892 4.382059 18 C 5.603870 2.405558 3.562679 5.052253 5.334615 19 C 5.807703 3.582651 2.341821 4.867297 5.124410 20 C 5.119093 4.061769 1.350629 3.805146 4.063246 21 C 2.869024 4.863591 3.256411 2.400541 3.206587 22 C 1.742666 5.001777 4.671532 2.913128 3.869964 23 C 1.714717 5.983948 7.059594 4.523084 5.441083 24 C 2.543111 6.106042 6.639583 4.952187 5.916472 25 C 3.989784 7.096908 7.678192 6.408661 7.374820 26 C 4.706869 8.059221 9.024338 7.374212 8.331595 27 C 6.082051 9.111360 10.059329 8.708557 9.671151 28 C 6.767723 9.313651 9.930227 9.180098 10.146272 29 C 6.299608 8.505238 8.730547 8.433372 9.386104 30 C 4.982864 7.368862 7.522580 7.048311 8.000129 31 C 8.198843 10.559415 11.183006 10.608365 11.574141 32 H 7.360150 6.791846 5.438336 4.591512 3.647648 33 H 7.421970 7.288272 2.757660 4.939310 4.599975 34 H 3.023032 2.592364 4.481790 2.430642 2.781900 35 H 6.223101 2.674101 4.491862 6.022680 6.354213 36 H 3.735023 5.607338 3.045992 3.327529 4.058108 37 H 2.446597 6.580447 8.095883 5.294293 6.157840 38 H 4.434277 8.161829 9.376232 7.229181 8.159206 39 H 6.779644 9.923231 11.079820 9.500619 10.453334 40 H 7.123280 8.915146 8.858470 9.049717 9.981885 41 H 4.918319 6.873741 6.585815 6.600804 7.521223 42 H 5.276693 6.504897 2.261498 3.352535 3.523524 43 H 4.703514 6.975527 3.834479 2.600437 2.705156 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185732 6.622381 6.151582 0.000000 10 N 15.683307 14.239282 13.681911 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815108 15.415071 12 C 1.322301 2.200080 1.340816 7.197105 14.605378 13 C 3.609925 2.432666 1.452857 4.910625 12.367676 14 C 4.481515 2.872429 2.438884 3.779965 11.382648 15 C 4.929216 3.741266 3.288776 3.587622 10.943395 16 C 5.553501 4.228381 4.209016 3.992874 11.062786 17 C 6.158059 5.194207 5.153920 4.760777 11.236744 18 C 6.438776 5.870755 5.529498 5.005445 11.055008 19 C 5.688268 5.371777 4.760337 4.974372 11.293940 20 C 4.773321 4.274036 3.541522 4.482603 11.393616 21 C 5.782194 4.334901 3.762777 2.408298 9.953454 22 C 7.086915 5.395305 5.048079 1.301417 8.877357 23 C 9.194629 7.255797 7.183832 2.306760 7.768979 24 C 9.303118 7.567960 7.258055 1.376907 6.866135 25 C 10.630409 8.981432 8.587107 2.459074 5.390406 26 C 11.808292 10.040074 9.744800 3.736849 4.831879 27 C 13.042195 11.342394 10.981893 4.876311 3.509264 28 C 13.216857 11.692508 11.194049 5.074426 2.595252 29 C 12.183993 10.806023 10.209681 4.228680 3.510613 30 C 10.857535 9.432642 8.869854 2.845150 4.833406 31 C 14.575514 13.098797 12.564718 6.476458 1.159755 32 H 2.150321 2.100299 3.131170 8.566747 16.166475 33 H 2.149884 3.228152 2.129233 7.344515 14.527655 34 H 5.853195 4.203165 4.460207 4.106158 11.182363 35 H 7.479642 6.953205 6.611668 5.421544 10.748810 36 H 6.033213 4.881980 4.038734 2.569381 9.724379 37 H 10.054827 8.033806 8.076883 3.349518 7.731844 38 H 11.850964 9.952674 9.787219 4.090812 5.633324 39 H 13.952029 12.179344 11.880544 5.838952 3.490691 40 H 12.500483 11.281364 10.589211 4.861725 3.493136 41 H 10.081107 8.808334 8.150729 2.477877 5.650069 42 H 3.933008 3.307388 2.068199 4.962132 12.158543 43 H 4.154894 2.792877 2.084976 5.128219 12.475190 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057801 3.615144 1.517752 0.000000 15 C 4.665106 4.126083 2.690409 1.569577 0.000000 16 C 5.054320 5.045616 3.894912 2.590703 1.480373 17 C 5.792007 5.752506 4.993724 3.828185 2.452385 18 C 6.371325 5.898904 5.311698 4.372464 2.813406 19 C 5.845614 4.983840 4.515361 3.891366 2.431948 20 C 4.893537 3.915302 3.184487 2.685755 1.470507 21 C 5.480905 4.795793 2.598839 1.469956 1.583599 22 C 6.613138 6.179073 3.885573 2.621546 2.680585 23 C 8.507390 8.409098 6.088379 4.795003 4.887526 24 C 8.799009 8.383119 6.045436 4.836616 4.720237 25 C 10.198404 9.654524 7.327710 6.190904 5.948870 26 C 11.285724 10.871165 8.492762 7.334805 7.188450 27 C 12.577082 12.064236 9.701465 8.585639 8.356044 28 C 12.885308 12.174724 9.894697 8.853113 8.478019 29 C 11.953526 11.108875 8.921403 7.939127 7.463979 30 C 10.589488 9.805580 7.594213 6.569975 6.133692 31 C 14.281627 13.511538 11.255701 10.248152 9.833353 32 H 1.080193 3.135937 4.463112 4.874479 5.434463 33 H 3.149947 1.079563 2.877022 4.063634 4.431893 34 H 5.117929 5.456194 4.160517 2.759677 2.220106 35 H 7.433613 6.950200 6.347365 5.370235 3.804048 36 H 5.954827 4.895087 2.757277 2.179012 2.211790 37 H 9.280665 9.332885 7.031752 5.736357 5.864530 38 H 11.217913 10.982653 8.579410 7.389063 7.384386 39 H 13.429650 12.999800 10.607467 9.477845 9.305280 40 H 12.378375 11.390159 9.314894 8.419285 7.845126 41 H 9.912725 9.000468 6.897933 5.947635 5.404907 42 H 4.145197 2.666202 1.086450 2.176199 2.903676 43 H 3.903794 3.175359 1.093047 2.120813 3.559835 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770735 2.379688 1.349505 0.000000 20 C 2.440750 2.731049 2.351352 1.335196 0.000000 21 C 2.639737 3.731209 4.051682 3.634805 2.644963 22 C 3.101245 4.133180 4.636615 4.574358 3.861516 23 C 4.748685 5.587737 6.304124 6.610851 6.126784 24 C 4.820619 5.534818 5.942064 6.128637 5.730804 25 C 6.057968 6.586193 6.798658 7.010564 6.774651 26 C 7.172784 7.701379 8.023822 8.331813 8.101829 27 C 8.361954 8.778725 8.965432 9.276364 9.148158 28 C 8.594920 8.893761 8.852347 9.085106 9.063474 29 C 7.698819 7.957273 7.766958 7.897500 7.906147 30 C 6.390285 6.753615 6.663998 6.770689 6.674846 31 C 9.951897 10.174533 10.047452 10.284472 10.336635 32 H 5.584044 6.248892 6.956111 6.584474 5.737116 33 H 5.523375 6.140145 6.039591 4.948763 3.931292 34 H 1.082030 2.111658 3.398284 3.852578 3.429414 35 H 3.306665 2.186946 1.088400 2.159651 3.326932 36 H 3.479174 4.384185 4.366753 3.691860 2.712017 37 H 5.576881 6.360738 7.164752 7.577320 7.136772 38 H 7.271067 7.890299 8.394325 8.754696 8.444490 39 H 9.246328 9.673015 9.930992 10.292263 10.156029 40 H 8.159597 8.315289 7.938286 7.993803 8.096946 41 H 5.799200 6.123820 5.879630 5.861481 5.785066 42 H 4.303935 5.246193 5.267683 4.263368 2.959873 43 H 4.681600 5.881402 6.294674 5.548314 4.218425 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863529 3.588525 2.540012 1.475885 0.000000 26 C 6.093397 4.721550 3.030111 2.508630 1.400382 27 C 7.278539 5.973941 4.411368 3.779826 2.421907 28 C 7.449887 6.309357 5.210816 4.270904 2.795154 29 C 6.489519 5.520477 4.950542 3.764978 2.421746 30 C 5.130017 4.135593 3.768225 2.485830 1.399849 31 C 8.828072 7.727499 6.622267 5.706386 4.230651 32 H 6.306792 7.326945 9.050529 9.462733 10.891036 33 H 5.012071 6.463530 8.798374 8.610860 9.787095 34 H 2.964112 3.082733 4.318839 4.694248 6.024125 35 H 4.879200 5.269263 6.686475 6.235615 6.900156 36 H 1.085153 2.128072 4.478494 3.909077 4.945371 37 H 4.932031 3.482942 1.080072 2.210753 2.943494 38 H 6.288640 4.841099 2.739093 2.738036 2.162194 39 H 8.220135 6.866032 5.073353 4.653929 3.404737 40 H 6.950214 6.156213 5.889924 4.632596 3.404626 41 H 4.479534 3.740982 4.033409 2.677372 2.146821 42 H 2.758501 4.154248 6.488569 6.216923 7.366919 43 H 3.075847 4.110073 6.089246 6.142222 7.426999 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787701 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920408 13.238157 13.615091 12.733356 11.359460 33 H 11.057744 12.182156 12.177359 11.042195 9.794329 34 H 6.994769 8.256959 8.663590 7.911314 6.584064 35 H 8.078825 8.898865 8.693186 7.617603 6.647473 36 H 6.249348 7.317698 7.317617 6.245712 4.958551 37 H 2.924276 4.254501 5.284141 5.303616 4.303890 38 H 1.084380 2.131482 3.384946 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609836 9.729638 9.773442 8.703620 7.437233 43 H 8.496284 9.720376 9.999820 9.115100 7.800411 31 32 33 34 35 31 C 0.000000 32 H 15.024425 0.000000 33 H 13.466161 4.165298 0.000000 34 H 10.051947 5.513857 6.078186 0.000000 35 H 9.798490 7.985790 7.036767 4.190486 0.000000 36 H 8.635296 6.878198 4.878371 3.973541 5.126640 37 H 6.624226 9.745085 9.776400 5.020602 7.487402 38 H 4.583604 11.783131 11.263382 6.933086 8.520507 39 H 2.674758 14.053470 13.154440 9.060939 9.851911 40 H 2.675944 13.200017 11.229106 8.494970 7.712116 41 H 4.597454 10.727461 8.922336 6.146812 5.894528 42 H 11.080956 5.194392 2.573179 4.780666 6.249052 43 H 11.362354 4.810605 3.530624 4.759368 7.313354 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588353 2.281585 0.000000 39 H 8.308008 4.708996 2.455021 0.000000 40 H 6.575933 6.321259 4.955649 4.301348 0.000000 41 H 4.178253 4.774440 4.294951 4.954973 2.477011 42 H 2.494203 7.495642 8.824414 10.685724 8.980906 43 H 3.216659 6.968733 8.502623 10.572990 9.570412 41 42 43 41 H 0.000000 42 H 6.641618 0.000000 43 H 7.199655 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248745 0.0642518 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8915588334 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8574417356 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-97198.chk" B after Tr= -0.000006 0.000006 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000004 -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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 1224 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1780 1319. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001564 -0.000000346 0.000000138 2 9 -0.000000097 -0.000002249 -0.000000065 3 9 -0.000001335 0.000000980 -0.000000144 4 8 0.000001301 0.000000643 0.000000093 5 1 0.000001558 0.000000597 0.000000113 6 7 0.000000300 0.000001805 -0.000000035 7 7 0.000001246 0.000001348 0.000000168 8 7 0.000000390 0.000001617 0.000000078 9 7 -0.000000098 0.000000084 0.000000052 10 7 -0.000001474 -0.000001411 -0.000000182 11 6 0.000000995 0.000001291 0.000000218 12 6 -0.000000072 0.000001987 0.000000222 13 6 0.000000330 0.000001738 0.000000095 14 6 0.000000451 0.000000858 0.000000031 15 6 -0.000000080 0.000000013 -0.000000014 16 6 0.000000055 -0.000000819 -0.000000090 17 6 -0.000000662 -0.000001337 -0.000000153 18 6 -0.000001411 -0.000001290 -0.000000133 19 6 -0.000001798 -0.000000458 -0.000000081 20 6 -0.000000996 0.000000339 -0.000000021 21 6 0.000000165 0.000000546 0.000000049 22 6 0.000000381 0.000000105 -0.000000005 23 6 0.000001305 -0.000000633 0.000000036 24 6 0.000000494 -0.000000496 0.000000017 25 6 0.000000059 -0.000000658 -0.000000026 26 6 0.000000619 -0.000000968 0.000000002 27 6 0.000000165 -0.000001179 -0.000000070 28 6 -0.000000731 -0.000001055 -0.000000117 29 6 -0.000001218 -0.000000704 -0.000000129 30 6 -0.000000860 -0.000000523 -0.000000095 31 6 -0.000001127 -0.000001208 -0.000000093 32 1 0.000001510 0.000001069 0.000000132 33 1 -0.000000673 0.000002353 0.000000055 34 1 0.000000796 -0.000001039 -0.000000014 35 1 -0.000001791 -0.000001864 -0.000000153 36 1 -0.000000395 0.000000989 0.000000044 37 1 0.000001844 -0.000000987 0.000000064 38 1 0.000001304 -0.000001039 0.000000032 39 1 0.000000581 -0.000001395 -0.000000030 40 1 -0.000001927 -0.000000628 -0.000000150 41 1 -0.000001199 -0.000000287 -0.000000079 42 1 -0.000000321 0.000001993 0.000000073 43 1 0.000000853 0.000002215 0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002353 RMS 0.000000917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000046 Search for a local minimum. Step number 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 33 44 125 DE= -4.55D-13 DEPred=-5.45D-11 R= 8.35D-03 Trust test= 8.35D-03 RLast= 8.24D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00217 0.00294 0.00460 0.00534 0.00905 Eigenvalues --- 0.01075 0.01285 0.01475 0.01627 0.01742 Eigenvalues --- 0.01851 0.01883 0.01963 0.02021 0.02041 Eigenvalues --- 0.02098 0.02144 0.02146 0.02157 0.02169 Eigenvalues --- 0.02203 0.02214 0.02230 0.02271 0.02417 Eigenvalues --- 0.02437 0.02518 0.02551 0.02581 0.02613 Eigenvalues --- 0.02831 0.03558 0.04232 0.05109 0.05370 Eigenvalues --- 0.05709 0.05777 0.06599 0.06844 0.07225 Eigenvalues --- 0.07370 0.08184 0.09195 0.10038 0.12019 Eigenvalues --- 0.12695 0.14000 0.15491 0.15780 0.15867 Eigenvalues --- 0.15921 0.15972 0.16002 0.16008 0.16127 Eigenvalues --- 0.16540 0.17404 0.18294 0.19349 0.20390 Eigenvalues --- 0.21960 0.22268 0.22877 0.23154 0.23792 Eigenvalues --- 0.23879 0.24174 0.24456 0.24774 0.24929 Eigenvalues --- 0.25068 0.25206 0.25926 0.26815 0.27605 Eigenvalues --- 0.29621 0.30018 0.30680 0.31143 0.32152 Eigenvalues --- 0.33149 0.33836 0.34384 0.34808 0.34965 Eigenvalues --- 0.35080 0.35288 0.35318 0.35387 0.35433 Eigenvalues --- 0.35459 0.35476 0.35582 0.35676 0.35811 Eigenvalues --- 0.36163 0.36288 0.36599 0.40321 0.42263 Eigenvalues --- 0.42536 0.43573 0.44043 0.45839 0.46569 Eigenvalues --- 0.46605 0.48020 0.48097 0.48951 0.49467 Eigenvalues --- 0.50517 0.50687 0.51492 0.52292 0.53658 Eigenvalues --- 0.54247 0.56302 0.56660 0.57990 0.60260 Eigenvalues --- 0.64050 0.68671 1.28450 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-5.54581474D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.17415948D-03 Quartic linear search produced a step of -0.57812. Iteration 1 RMS(Cart)= 0.00002069 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 -0.00000 -0.00000 3.29316 R2 3.24034 -0.00000 0.00000 0.00000 0.00000 3.24035 R3 2.53644 -0.00000 -0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 -0.00000 -0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 -0.00000 0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 0.00000 -0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 0.00000 0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 -0.00000 -0.00000 0.00000 0.00000 2.55997 R10 2.49655 -0.00000 -0.00000 0.00000 0.00000 2.49655 R11 2.53378 -0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 -0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 0.00000 0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 -0.00000 -0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 -0.00000 -0.00000 0.00000 0.00000 2.19162 R16 2.04127 0.00000 0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 -0.00000 0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 -0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R21 2.96607 0.00000 -0.00000 -0.00000 -0.00001 2.96607 R22 2.77781 0.00000 0.00000 0.00000 0.00000 2.77781 R23 2.79750 0.00000 0.00000 0.00000 0.00000 2.79750 R24 2.77886 0.00000 0.00000 0.00000 0.00000 2.77886 R25 2.99257 -0.00000 0.00000 0.00000 0.00000 2.99257 R26 2.54414 0.00000 -0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 0.00000 0.00000 -0.00000 0.00000 2.04474 R28 2.73954 -0.00000 0.00000 0.00000 0.00000 2.73954 R29 2.55020 -0.00000 -0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 -0.00000 -0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 0.00000 -0.00000 -0.00000 -0.00000 2.52315 R32 2.79137 0.00000 0.00000 -0.00000 -0.00000 2.79137 R33 2.05064 0.00000 0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 -0.00000 -0.00000 0.00000 0.00000 2.58389 R35 2.04104 -0.00000 0.00000 0.00000 0.00000 2.04104 R36 2.78902 -0.00000 -0.00000 0.00000 0.00000 2.78902 R37 2.64634 -0.00000 -0.00000 0.00000 0.00000 2.64634 R38 2.64533 0.00000 -0.00000 0.00000 0.00000 2.64533 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 R41 2.64485 0.00000 0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 0.00000 0.00000 -0.00000 0.00000 2.04842 R43 2.64369 0.00000 0.00000 -0.00000 -0.00000 2.64369 R44 2.71270 0.00000 0.00000 -0.00000 -0.00000 2.71270 R45 2.61928 -0.00000 -0.00000 -0.00000 -0.00000 2.61927 R46 2.04862 0.00000 0.00000 -0.00000 0.00000 2.04862 R47 2.04723 -0.00000 0.00000 -0.00000 0.00000 2.04723 A1 1.55370 0.00000 -0.00000 0.00000 0.00000 1.55370 A2 1.86579 0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79392 -0.00000 -0.00000 0.00000 -0.00000 1.79392 A4 1.79324 0.00000 -0.00000 -0.00000 -0.00000 1.79324 A5 1.90961 0.00000 -0.00000 -0.00000 -0.00000 1.90961 A6 2.09550 -0.00000 0.00000 0.00000 0.00000 2.09550 A7 2.27783 0.00000 -0.00000 -0.00000 -0.00000 2.27783 A8 1.94999 -0.00000 -0.00000 0.00000 0.00000 1.94999 A9 2.00108 0.00000 0.00000 0.00000 0.00000 2.00108 A10 2.15832 -0.00000 -0.00000 0.00000 0.00000 2.15832 A11 2.12379 0.00000 -0.00000 -0.00000 -0.00000 2.12379 A12 1.92690 -0.00000 0.00000 0.00000 0.00000 1.92690 A13 2.21214 -0.00000 -0.00000 -0.00000 -0.00000 2.21214 A14 2.14415 0.00000 0.00000 0.00000 0.00000 2.14415 A15 1.92600 0.00000 0.00000 0.00000 0.00000 1.92601 A16 1.88853 0.00000 -0.00000 -0.00000 -0.00000 1.88853 A17 1.90492 -0.00000 -0.00000 0.00000 0.00000 1.90492 A18 1.96016 -0.00000 -0.00000 -0.00000 -0.00000 1.96016 A19 1.87680 0.00000 0.00000 0.00000 0.00000 1.87680 A20 1.90688 0.00000 -0.00000 -0.00000 -0.00000 1.90688 A21 1.97487 0.00000 0.00000 0.00000 0.00000 1.97487 A22 2.00859 -0.00000 0.00000 0.00000 0.00000 2.00860 A23 2.00633 -0.00000 0.00000 0.00000 0.00000 2.00633 A24 2.11608 0.00000 -0.00000 -0.00000 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3.13416 D94 -0.00644 -0.00000 -0.00000 0.00000 0.00000 -0.00643 D95 -0.00693 -0.00000 -0.00000 0.00000 0.00000 -0.00693 D96 3.13567 -0.00000 -0.00000 -0.00000 -0.00000 3.13567 D97 -0.00477 -0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14008 -0.00000 0.00000 -0.00000 0.00000 -3.14008 D99 3.12443 0.00000 -0.00000 -0.00000 -0.00000 3.12443 D100 -0.01088 0.00000 -0.00000 -0.00000 -0.00000 -0.01088 D101 -0.00138 -0.00000 -0.00000 0.00000 0.00000 -0.00138 D102 -3.13954 -0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13395 -0.00000 -0.00000 0.00000 -0.00000 3.13395 D104 -0.00421 -0.00000 -0.00000 0.00000 0.00000 -0.00421 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14145 D108 -0.00186 0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00091 -0.00000 -0.00000 -0.00000 -0.00000 0.00091 D110 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14150 D111 -3.13895 0.00000 -0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.321327D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695252 5.257337 7.294675 2 9 0 -1.100828 8.022642 3.890990 3 9 0 3.912758 9.708389 3.997451 4 8 0 3.114905 5.640138 4.848031 5 1 0 3.295279 5.419609 3.912552 6 7 0 5.250537 7.453924 0.932563 7 7 0 4.383863 6.031060 2.448336 8 7 0 4.972042 7.081509 3.069429 9 7 0 2.056572 7.510320 8.469258 10 7 0 -0.504530 9.396253 15.391920 11 6 0 4.574741 6.304191 1.169934 12 6 0 5.477685 7.916551 2.150289 13 6 0 4.954533 7.172651 4.519319 14 6 0 3.552123 6.930105 5.046566 15 6 0 2.440538 8.033169 4.940772 16 6 0 1.079862 7.561365 4.598033 17 6 0 0.133623 8.438800 4.214276 18 6 0 0.374041 9.858601 4.381630 19 6 0 1.662471 10.257967 4.341403 20 6 0 2.679052 9.399450 4.452120 21 6 0 3.098830 7.552785 6.298591 22 6 0 2.318426 6.883490 7.359212 23 6 0 1.041545 5.476958 8.864607 24 6 0 1.332549 6.725924 9.338963 25 6 0 0.939167 7.282753 10.647942 26 6 0 0.403038 6.470694 11.655014 27 6 0 0.027897 7.009345 12.875153 28 6 0 0.191249 8.379797 13.107617 29 6 0 0.732479 9.200508 12.112302 30 6 0 1.102107 8.651017 10.894682 31 6 0 -0.193552 8.942231 14.371043 32 1 0 4.213625 5.649972 0.389927 33 1 0 5.989145 8.831499 2.408619 34 1 0 0.850601 6.506682 4.674672 35 1 0 -0.454858 10.488563 4.698943 36 1 0 3.738265 8.328416 6.707341 37 1 0 0.478253 4.686902 9.339023 38 1 0 0.285141 5.404507 11.496190 39 1 0 -0.385029 6.373627 13.649980 40 1 0 0.859596 10.261539 12.294753 41 1 0 1.521831 9.280143 10.119002 42 1 0 5.338623 8.148628 4.802727 43 1 0 5.601551 6.395988 4.935148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200966 0.000000 3 F 5.966648 5.290474 0.000000 4 O 2.854473 4.936057 4.232106 0.000000 5 H 3.745020 5.109012 4.333835 0.977900 0.000000 6 N 7.611933 7.029620 4.033089 4.814731 4.103877 7 N 5.595916 6.010780 4.018015 2.742555 1.924270 8 N 5.649572 6.200036 2.980571 2.947870 2.506851 9 N 2.566346 5.584997 5.317330 4.210812 5.164207 10 N 9.356017 11.598007 12.224720 11.763601 12.729027 11 C 6.848344 6.524516 4.474555 4.012542 3.153009 12 C 6.916858 6.805742 3.011924 4.247658 3.755421 13 C 4.689770 6.146924 2.790629 2.416792 2.488865 14 C 3.361565 4.917209 2.991582 1.376442 1.906189 15 C 3.715044 3.693701 2.421497 2.487965 2.935731 16 C 3.599879 2.338396 3.604957 2.809806 3.156751 17 C 4.695663 1.342226 3.992584 4.137898 4.382080 18 C 5.603843 2.405558 3.562678 5.052256 5.334634 19 C 5.807684 3.582648 2.341822 4.867297 5.124420 20 C 5.119090 4.061768 1.350629 3.805146 4.063250 21 C 2.869024 4.863582 3.256432 2.400542 3.206589 22 C 1.742666 5.001752 4.671551 2.913131 3.869968 23 C 1.714717 5.983907 7.059609 4.523089 5.441090 24 C 2.543111 6.105998 6.639603 4.952191 5.916477 25 C 3.989784 7.096860 7.678215 6.408665 7.374825 26 C 4.706869 8.059170 9.024360 7.374216 8.331600 27 C 6.082051 9.111310 10.059352 8.708561 9.671156 28 C 6.767723 9.313605 9.930252 9.180101 10.146277 29 C 6.299608 8.505196 8.730574 8.433376 9.386109 30 C 4.982865 7.368818 7.522605 7.048315 8.000134 31 C 8.198842 10.559371 11.183032 10.608368 11.574145 32 H 7.360157 6.791937 5.438336 4.591511 3.647645 33 H 7.421974 7.288305 2.757663 4.939309 4.599970 34 H 3.023031 2.592366 4.481781 2.430643 2.781908 35 H 6.223064 2.674104 4.491863 6.022679 6.354230 36 H 3.735022 5.607330 3.046026 3.327529 4.058108 37 H 2.446597 6.580404 8.095897 5.294298 6.157847 38 H 4.434276 8.161777 9.376252 7.229185 8.159211 39 H 6.779644 9.923180 11.079843 9.500623 10.453339 40 H 7.123281 8.915108 8.858498 9.049720 9.981889 41 H 4.918320 6.873702 6.585842 6.600807 7.521227 42 H 5.276696 6.504895 2.261507 3.352536 3.523522 43 H 4.703517 6.975540 3.834488 2.600444 2.705163 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185742 6.622386 6.151585 0.000000 10 N 15.683318 14.239286 13.681910 7.618349 0.000000 11 C 1.354596 1.321116 2.090491 7.815118 15.415082 12 C 1.322300 2.200080 1.340816 7.197111 14.605383 13 C 3.609925 2.432666 1.452858 4.910623 12.367669 14 C 4.481520 2.872433 2.438886 3.779966 11.382648 15 C 4.929235 3.741281 3.288783 3.587619 10.943396 16 C 5.553534 4.228410 4.209033 3.992863 11.062780 17 C 6.158119 5.194256 5.153951 4.760744 11.236711 18 C 6.438846 5.870805 5.529532 5.005401 11.054960 19 C 5.688327 5.371816 4.760363 4.974341 11.293909 20 C 4.773352 4.274058 3.541537 4.482599 11.393613 21 C 5.782204 4.334907 3.762780 2.408298 9.953452 22 C 7.086924 5.395310 5.048082 1.301417 8.877356 23 C 9.194636 7.255801 7.183835 2.306760 7.768979 24 C 9.303127 7.567964 7.258058 1.376907 6.866135 25 C 10.630419 8.981437 8.587109 2.459074 5.390405 26 C 11.808300 10.040078 9.744802 3.736849 4.831878 27 C 13.042204 11.342398 10.981894 4.876311 3.509263 28 C 13.216867 11.692512 11.194050 5.074425 2.595252 29 C 12.184005 10.806028 10.209682 4.228679 3.510613 30 C 10.857547 9.432648 8.869855 2.845149 4.833406 31 C 14.575525 13.098801 12.564718 6.476457 1.159755 32 H 2.150321 2.100299 3.131170 8.566759 16.166490 33 H 2.149884 3.228152 2.129233 7.344521 14.527659 34 H 5.853212 4.203181 4.460214 4.106159 11.182370 35 H 7.479718 6.953256 6.611700 5.421484 10.748738 36 H 6.033222 4.881983 4.038736 2.569382 9.724377 37 H 10.054833 8.033810 8.076886 3.349518 7.731844 38 H 11.850970 9.952676 9.787221 4.090811 5.633323 39 H 13.952037 12.179347 11.880545 5.838952 3.490689 40 H 12.500497 11.281370 10.589211 4.861724 3.493137 41 H 10.081120 8.808341 8.150731 2.477877 5.650070 42 H 3.933007 3.307388 2.068198 4.962131 12.158537 43 H 4.154892 2.792878 2.084976 5.128211 12.475172 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480927 2.537593 0.000000 14 C 4.057807 3.615147 1.517752 0.000000 15 C 4.665127 4.126095 2.690406 1.569574 0.000000 16 C 5.054358 5.045637 3.894916 2.590704 1.480375 17 C 5.792073 5.752546 4.993732 3.828187 2.452385 18 C 6.371397 5.898951 5.311703 4.372463 2.813406 19 C 5.845672 4.983881 4.515363 3.891363 2.431945 20 C 4.893568 3.915324 3.184488 2.685755 1.470508 21 C 5.480915 4.795799 2.598835 1.469956 1.583600 22 C 6.613147 6.179079 3.885572 2.621548 2.680583 23 C 8.507396 8.409104 6.088381 4.795005 4.887523 24 C 8.799017 8.383125 6.045436 4.836617 4.720234 25 C 10.198413 9.654530 7.327708 6.190906 5.948868 26 C 11.285732 10.871170 8.492761 7.334806 7.188448 27 C 12.577090 12.064241 9.701462 8.585640 8.356042 28 C 12.885318 12.174730 9.894692 8.853114 8.478019 29 C 11.953538 11.108881 8.921397 7.939128 7.463979 30 C 10.589500 9.805587 7.594208 6.569975 6.133692 31 C 14.281638 13.511543 11.255694 10.248151 9.833353 32 H 1.080193 3.135937 4.463113 4.874486 5.434487 33 H 3.149947 1.079563 2.877022 4.063636 4.431900 34 H 5.117950 5.456203 4.160518 2.759677 2.220107 35 H 7.433690 6.950248 6.347365 5.370229 3.804045 36 H 5.954835 4.895093 2.757270 2.179012 2.211793 37 H 9.280671 9.332890 7.031755 5.736359 5.864526 38 H 11.217918 10.982657 8.579411 7.389065 7.384383 39 H 13.429657 12.999804 10.607465 9.477845 9.305278 40 H 12.378388 11.390165 9.314886 8.419285 7.845128 41 H 9.912738 9.000475 6.897928 5.947635 5.404908 42 H 4.145196 2.666200 1.086451 2.176198 2.903667 43 H 3.903793 3.175357 1.093047 2.120814 3.559831 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412946 1.449704 0.000000 19 C 2.770732 2.379686 1.349504 0.000000 20 C 2.440749 2.731049 2.351354 1.335196 0.000000 21 C 2.639735 3.731199 4.051666 3.634793 2.644964 22 C 3.101236 4.133156 4.636584 4.574335 3.861514 23 C 4.748671 5.587702 6.304081 6.610822 6.126778 24 C 4.820604 5.534780 5.942016 6.128604 5.730798 25 C 6.057955 6.586153 6.798605 7.010528 6.774645 26 C 7.172770 7.701339 8.023769 8.331778 8.101823 27 C 8.361941 8.778685 8.965378 9.276328 9.148153 28 C 8.594910 8.893724 8.852295 9.085072 9.063469 29 C 7.698812 7.957238 7.766907 7.897466 7.906144 30 C 6.390276 6.753578 6.663946 6.770654 6.674841 31 C 9.951889 10.174498 10.047401 10.284438 10.336631 32 H 5.584089 6.248969 6.956195 6.584539 5.737151 33 H 5.523390 6.140175 6.039627 4.948795 3.931307 34 H 1.082030 2.111659 3.398285 3.852575 3.429412 35 H 3.306665 2.186947 1.088400 2.159651 3.326933 36 H 3.479174 4.384176 4.366737 3.691849 2.712022 37 H 5.576867 6.360703 7.164710 7.577291 7.136766 38 H 7.271052 7.890258 8.394273 8.754661 8.444484 39 H 9.246316 9.672975 9.930938 10.292228 10.156023 40 H 8.159592 8.315258 7.938238 7.993772 8.096944 41 H 5.799192 6.123787 5.879581 5.861448 5.785062 42 H 4.303931 5.246189 5.267675 4.263358 2.959864 43 H 4.681605 5.881410 6.294674 5.548312 4.218423 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863529 3.588525 2.540012 1.475885 0.000000 26 C 6.093397 4.721549 3.030111 2.508630 1.400382 27 C 7.278538 5.973940 4.411368 3.779826 2.421907 28 C 7.449886 6.309356 5.210817 4.270903 2.795154 29 C 6.489518 5.520477 4.950542 3.764978 2.421746 30 C 5.130016 4.135593 3.768226 2.485830 1.399849 31 C 8.828070 7.727498 6.622267 5.706386 4.230650 32 H 6.306804 7.326956 9.050537 9.462743 10.891048 33 H 5.012077 6.463535 8.798379 8.610865 9.787100 34 H 2.964115 3.082735 4.318837 4.694247 6.024126 35 H 4.879176 5.269220 6.686416 6.235548 6.900081 36 H 1.085153 2.128072 4.478494 3.909077 4.945371 37 H 4.932031 3.482942 1.080072 2.210753 2.943494 38 H 6.288639 4.841098 2.739092 2.738035 2.162194 39 H 8.220134 6.866031 5.073353 4.653929 3.404737 40 H 6.950213 6.156213 5.889925 4.632596 3.404626 41 H 4.479534 3.740982 4.033410 2.677372 2.146821 42 H 2.758498 4.154248 6.488572 6.216925 7.366919 43 H 3.075837 4.110068 6.089247 6.142217 7.426991 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412595 2.787701 2.408382 1.386061 0.000000 31 C 3.720380 2.454134 1.435496 2.454822 3.721374 32 H 11.920417 13.238167 13.615105 12.733372 11.359476 33 H 11.057749 12.182161 12.177364 11.042199 9.794334 34 H 6.994769 8.256961 8.663595 7.911321 6.584068 35 H 8.078749 8.898787 8.693109 7.617528 6.647397 36 H 6.249347 7.317696 7.317615 6.245710 4.958551 37 H 2.924275 4.254501 5.284141 5.303617 4.303891 38 H 1.084380 2.131483 3.384946 3.871606 3.401334 39 H 2.147174 1.083975 2.156611 3.406543 3.871659 40 H 3.871462 3.406662 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609837 9.729637 9.773438 8.703614 7.437229 43 H 8.496277 9.720366 9.999806 9.115083 7.800398 31 32 33 34 35 31 C 0.000000 32 H 15.024439 0.000000 33 H 13.466165 4.165297 0.000000 34 H 10.051954 5.513884 6.078191 0.000000 35 H 9.798415 7.985882 7.036804 4.190487 0.000000 36 H 8.635293 6.878208 4.878377 3.973545 5.126614 37 H 6.624227 9.745092 9.776406 5.020599 7.487342 38 H 4.583603 11.783137 11.263387 6.933084 8.520434 39 H 2.674757 14.053479 13.154444 9.060940 9.851834 40 H 2.675944 13.200035 11.229110 8.494978 7.712046 41 H 4.597454 10.727478 8.922341 6.146817 5.894456 42 H 11.080950 5.194391 2.573178 4.780662 6.249039 43 H 11.362337 4.810604 3.530622 4.759373 7.313347 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588353 2.281583 0.000000 39 H 8.308007 4.708996 2.455021 0.000000 40 H 6.575931 6.321260 4.955649 4.301348 0.000000 41 H 4.178252 4.774440 4.294951 4.954973 2.477011 42 H 2.494198 7.495647 8.824417 10.685724 8.980898 43 H 3.216641 6.968736 8.502619 10.572981 9.570392 41 42 43 41 H 0.000000 42 H 6.641612 0.000000 43 H 7.199639 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248742 0.0642518 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8913128544 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8571957707 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000012 -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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2315. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2864 1719. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1168 325. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001445 -0.000000305 0.000000075 2 9 -0.000000296 -0.000002324 -0.000000206 3 9 -0.000001380 0.000001095 0.000000278 4 8 0.000001364 0.000000354 -0.000000063 5 1 0.000001482 0.000000556 0.000000328 6 7 0.000000149 0.000001814 0.000000065 7 7 0.000001379 0.000001215 0.000000058 8 7 0.000000458 0.000001844 0.000000164 9 7 -0.000000032 0.000000011 -0.000000031 10 7 -0.000001530 -0.000001306 -0.000000154 11 6 0.000000745 0.000001319 0.000000062 12 6 0.000000131 0.000001880 0.000000236 13 6 0.000000472 0.000001802 0.000000053 14 6 0.000000584 0.000000850 0.000000029 15 6 -0.000000314 0.000000366 -0.000000046 16 6 0.000000178 -0.000000703 0.000000159 17 6 -0.000000407 -0.000001678 -0.000000079 18 6 -0.000001474 -0.000001208 -0.000000185 19 6 -0.000001089 -0.000000618 -0.000000230 20 6 -0.000001397 0.000000210 -0.000000247 21 6 -0.000000164 0.000000609 -0.000000006 22 6 0.000000603 0.000000118 0.000000025 23 6 0.000001419 -0.000000639 0.000000061 24 6 0.000000498 -0.000000490 0.000000097 25 6 0.000000208 -0.000000586 -0.000000017 26 6 0.000000572 -0.000000980 -0.000000127 27 6 0.000000196 -0.000001169 0.000000084 28 6 -0.000000732 -0.000001071 -0.000000150 29 6 -0.000001268 -0.000000604 -0.000000136 30 6 -0.000000727 -0.000000685 -0.000000109 31 6 -0.000001127 -0.000001321 -0.000000043 32 1 0.000001429 0.000001104 0.000000157 33 1 -0.000000646 0.000002322 0.000000130 34 1 0.000000745 -0.000000878 0.000000056 35 1 -0.000001935 -0.000001725 -0.000000269 36 1 -0.000000564 0.000001062 -0.000000002 37 1 0.000001852 -0.000001022 0.000000040 38 1 0.000001272 -0.000001025 0.000000053 39 1 0.000000591 -0.000001398 -0.000000051 40 1 -0.000001980 -0.000000634 -0.000000185 41 1 -0.000001274 -0.000000278 -0.000000099 42 1 -0.000000291 0.000001969 0.000000125 43 1 0.000000857 0.000002145 0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002324 RMS 0.000000921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000676 RMS 0.000000118 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 32 33 44 126 DE= -2.23D-11 DEPred=-1.32D-11 R= 1.69D+00 Trust test= 1.69D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00268 0.00292 0.00386 0.00513 0.00931 Eigenvalues --- 0.01098 0.01316 0.01507 0.01626 0.01771 Eigenvalues --- 0.01851 0.01888 0.01938 0.02036 0.02044 Eigenvalues --- 0.02100 0.02145 0.02147 0.02158 0.02170 Eigenvalues --- 0.02203 0.02215 0.02235 0.02272 0.02418 Eigenvalues --- 0.02440 0.02521 0.02559 0.02584 0.02621 Eigenvalues --- 0.02844 0.03557 0.04112 0.05109 0.05445 Eigenvalues --- 0.05700 0.05777 0.06595 0.06815 0.07218 Eigenvalues --- 0.07365 0.08196 0.09201 0.10079 0.12021 Eigenvalues --- 0.12658 0.14176 0.15531 0.15780 0.15869 Eigenvalues --- 0.15921 0.15972 0.16002 0.16008 0.16126 Eigenvalues --- 0.16584 0.17409 0.18385 0.19346 0.20335 Eigenvalues --- 0.21964 0.22278 0.22883 0.23235 0.23790 Eigenvalues --- 0.23881 0.24167 0.24478 0.24730 0.24868 Eigenvalues --- 0.25082 0.25178 0.25930 0.26812 0.27811 Eigenvalues --- 0.29566 0.29954 0.30678 0.31029 0.32161 Eigenvalues --- 0.33169 0.33493 0.34370 0.34862 0.34979 Eigenvalues --- 0.35064 0.35279 0.35319 0.35378 0.35432 Eigenvalues --- 0.35449 0.35476 0.35577 0.35715 0.35826 Eigenvalues --- 0.36156 0.36260 0.36618 0.40310 0.42266 Eigenvalues --- 0.42536 0.43660 0.44131 0.45843 0.46562 Eigenvalues --- 0.46606 0.48001 0.48049 0.48990 0.49499 Eigenvalues --- 0.50502 0.50683 0.51433 0.52230 0.53755 Eigenvalues --- 0.54255 0.56295 0.56636 0.58007 0.60153 Eigenvalues --- 0.64043 0.68423 1.28482 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-2.70957680D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.68243578D-03 Quartic linear search produced a step of -0.25940. Iteration 1 RMS(Cart)= 0.00003082 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24035 -0.00000 -0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 -0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 -0.00000 -0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 0.00000 0.00000 0.00000 0.00000 2.55982 R8 2.49879 0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 0.00000 -0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 -0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 -0.00000 -0.00000 -0.00000 -0.00000 2.53377 R12 2.74550 -0.00000 -0.00000 0.00000 0.00000 2.74550 R13 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R14 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R15 2.19162 0.00000 -0.00000 0.00000 0.00000 2.19162 R16 2.04127 -0.00000 0.00000 0.00000 0.00000 2.04127 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 0.00000 0.00000 0.00000 0.00000 2.86814 R19 2.05309 -0.00000 -0.00000 0.00000 0.00000 2.05309 R20 2.06556 0.00000 -0.00000 0.00000 0.00000 2.06556 R21 2.96607 -0.00000 0.00000 -0.00000 -0.00000 2.96606 R22 2.77781 0.00000 -0.00000 0.00000 0.00000 2.77782 R23 2.79750 -0.00000 -0.00000 0.00000 0.00000 2.79750 R24 2.77886 -0.00000 -0.00000 0.00000 0.00000 2.77886 R25 2.99257 0.00000 -0.00000 0.00000 -0.00000 2.99257 R26 2.54414 -0.00000 0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 -0.00000 -0.00000 0.00000 0.00000 2.04474 R28 2.73954 0.00000 -0.00000 0.00000 0.00000 2.73954 R29 2.55019 0.00000 0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R31 2.52315 -0.00000 0.00000 -0.00000 -0.00000 2.52315 R32 2.79137 -0.00000 0.00000 0.00000 0.00000 2.79137 R33 2.05064 -0.00000 0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 -0.00000 -0.00000 -0.00000 -0.00000 2.58389 R35 2.04104 -0.00000 -0.00000 -0.00000 -0.00000 2.04104 R36 2.78902 -0.00000 -0.00000 -0.00000 -0.00000 2.78902 R37 2.64634 0.00000 -0.00000 -0.00000 -0.00000 2.64634 R38 2.64533 -0.00000 -0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04918 -0.00000 -0.00000 0.00000 -0.00000 2.04918 R41 2.64485 0.00000 0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 -0.00000 -0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R44 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 -0.00000 -0.00000 0.00000 0.00000 2.04723 A1 1.55370 0.00000 -0.00000 -0.00000 -0.00000 1.55370 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79392 0.00000 0.00000 -0.00000 -0.00000 1.79392 A4 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A5 1.90961 0.00000 0.00000 -0.00000 -0.00000 1.90961 A6 2.09550 0.00000 -0.00000 0.00000 0.00000 2.09550 A7 2.27783 -0.00000 0.00000 -0.00000 -0.00000 2.27783 A8 1.94999 -0.00000 -0.00000 -0.00000 -0.00000 1.94999 A9 2.00108 -0.00000 -0.00000 -0.00000 -0.00000 2.00108 A10 2.15832 0.00000 -0.00000 -0.00000 -0.00000 2.15832 A11 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A12 1.92690 -0.00000 -0.00000 0.00000 0.00000 1.92690 A13 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A14 2.14415 -0.00000 -0.00000 -0.00000 -0.00000 2.14415 A15 1.92601 -0.00000 -0.00000 -0.00000 -0.00000 1.92600 A16 1.88853 0.00000 0.00000 -0.00000 -0.00000 1.88853 A17 1.90492 0.00000 -0.00000 0.00000 0.00000 1.90493 A18 1.96016 0.00000 0.00000 -0.00000 -0.00000 1.96016 A19 1.87680 0.00000 -0.00000 0.00000 0.00000 1.87680 A20 1.90688 -0.00000 0.00000 -0.00000 0.00000 1.90688 A21 1.97487 -0.00000 -0.00000 0.00000 0.00000 1.97487 A22 2.00860 0.00000 -0.00000 0.00000 0.00000 2.00860 A23 2.00633 -0.00000 -0.00000 -0.00000 -0.00000 2.00633 A24 2.11608 -0.00000 0.00000 -0.00000 -0.00000 2.11608 A25 2.10962 0.00000 0.00000 -0.00000 0.00000 2.10962 A26 2.02926 -0.00000 -0.00000 0.00000 0.00000 2.02926 A27 2.16578 0.00000 -0.00000 0.00000 0.00000 2.16578 A28 1.94794 0.00000 0.00000 -0.00000 -0.00000 1.94794 A29 2.07592 -0.00000 0.00000 -0.00000 -0.00000 2.07592 A30 2.09364 0.00000 -0.00000 0.00000 0.00000 2.09364 A31 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A32 2.08174 0.00000 0.00000 -0.00000 -0.00000 2.08174 A33 2.10196 -0.00000 -0.00000 0.00000 0.00000 2.10196 A34 2.10946 0.00000 -0.00000 0.00000 0.00000 2.10946 A35 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A36 2.08154 -0.00000 0.00000 0.00000 0.00000 2.08154 A37 2.03166 -0.00000 0.00000 -0.00000 -0.00000 2.03166 A38 2.06487 0.00000 -0.00000 0.00000 0.00000 2.06487 A39 2.17064 0.00000 -0.00000 0.00000 0.00000 2.17064 A40 2.13431 -0.00000 -0.00000 0.00000 0.00000 2.13431 A41 2.06297 -0.00000 -0.00000 0.00000 0.00000 2.06297 A42 2.11820 -0.00000 -0.00000 0.00000 0.00000 2.11820 A43 2.09610 0.00000 0.00000 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0.00001 -2.99356 D22 1.21627 0.00000 -0.00000 0.00001 0.00001 1.21628 D23 2.27260 0.00000 -0.00000 0.00001 0.00000 2.27261 D24 0.12159 0.00000 -0.00000 0.00001 0.00001 0.12160 D25 -1.95175 -0.00000 -0.00000 0.00001 0.00001 -1.95175 D26 -0.00443 0.00000 0.00000 0.00000 0.00000 -0.00443 D27 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13207 D28 -0.00259 0.00000 0.00000 0.00000 0.00000 -0.00259 D29 -3.13472 0.00000 0.00000 0.00001 0.00001 -3.13471 D30 1.17087 0.00000 0.00000 -0.00000 0.00000 1.17087 D31 -1.32503 0.00000 0.00000 -0.00000 0.00000 -1.32503 D32 -2.63035 0.00000 0.00000 -0.00000 0.00000 -2.63034 D33 -3.00356 0.00000 0.00000 -0.00000 -0.00000 -3.00356 D34 0.78372 0.00000 0.00000 -0.00000 -0.00000 0.78372 D35 -0.52160 0.00000 0.00000 -0.00000 -0.00000 -0.52160 D36 -0.90516 0.00000 0.00000 -0.00000 0.00000 -0.90516 D37 2.88212 0.00000 0.00000 -0.00000 0.00000 2.88212 D38 1.57681 0.00000 0.00000 -0.00000 0.00000 1.57681 D39 -0.03496 -0.00000 -0.00000 0.00000 0.00000 -0.03495 D40 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-0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.261492D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695297 5.257320 7.294689 2 9 0 -1.100824 8.022668 3.891035 3 9 0 3.912772 9.708381 3.997445 4 8 0 3.114907 5.640133 4.848031 5 1 0 3.295273 5.419605 3.912551 6 7 0 5.250501 7.453928 0.932548 7 7 0 4.383831 6.031066 2.448324 8 7 0 4.972034 7.081502 3.069416 9 7 0 2.056590 7.510314 8.469261 10 7 0 -0.504609 9.396274 15.391881 11 6 0 4.574692 6.304203 1.169921 12 6 0 5.477677 7.916542 2.150275 13 6 0 4.954540 7.172639 4.519307 14 6 0 3.552133 6.930099 5.046565 15 6 0 2.440554 8.033168 4.940781 16 6 0 1.079870 7.561374 4.598054 17 6 0 0.133632 8.438817 4.214312 18 6 0 0.374062 9.858616 4.381668 19 6 0 1.662494 10.257972 4.341428 20 6 0 2.679071 9.399449 4.452130 21 6 0 3.098851 7.552778 6.298595 22 6 0 2.318452 6.883482 7.359218 23 6 0 1.041588 5.476942 8.864620 24 6 0 1.332575 6.725914 9.338969 25 6 0 0.939178 7.282748 10.647942 26 6 0 0.403055 6.470689 11.655017 27 6 0 0.027894 7.009346 12.875147 28 6 0 0.191217 8.379803 13.107599 29 6 0 0.732441 9.200515 12.112280 30 6 0 1.102091 8.651017 10.894669 31 6 0 -0.193609 8.942245 14.371014 32 1 0 4.213553 5.649997 0.389915 33 1 0 5.989153 8.831482 2.408604 34 1 0 0.850604 6.506692 4.674687 35 1 0 -0.454829 10.488583 4.698993 36 1 0 3.738291 8.328406 6.707342 37 1 0 0.478304 4.686882 9.339038 38 1 0 0.285177 5.404499 11.496203 39 1 0 -0.385028 6.373628 13.649976 40 1 0 0.859536 10.261549 12.294720 41 1 0 1.521810 9.280143 10.118986 42 1 0 5.338636 8.148614 4.802713 43 1 0 5.601559 6.395973 4.935128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200990 0.000000 3 F 5.966653 5.290473 0.000000 4 O 2.854465 4.936061 4.232106 0.000000 5 H 3.745012 5.109018 4.333833 0.977900 0.000000 6 N 7.611925 7.029612 4.033072 4.814730 4.103877 7 N 5.595905 6.010768 4.017999 2.742552 1.924267 8 N 5.649564 6.200037 2.980565 2.947870 2.506852 9 N 2.566346 5.584972 5.317334 4.210809 5.164204 10 N 9.356017 11.597919 12.224723 11.763599 12.729023 11 C 6.848333 6.524498 4.474534 4.012538 3.153007 12 C 6.916853 6.805746 3.011918 4.247659 3.755423 13 C 4.689761 6.146927 2.790628 2.416792 2.488866 14 C 3.361561 4.917211 2.991582 1.376442 1.906189 15 C 3.715053 3.693702 2.421497 2.487965 2.935730 16 C 3.599896 2.338396 3.604955 2.809809 3.156754 17 C 4.695683 1.342226 3.992583 4.137902 4.382085 18 C 5.603862 2.405559 3.562677 5.052259 5.334638 19 C 5.807697 3.582648 2.341821 4.867297 5.124421 20 C 5.119099 4.061768 1.350628 3.805147 4.063251 21 C 2.869024 4.863580 3.256436 2.400542 3.206589 22 C 1.742667 5.001748 4.671556 2.913128 3.869965 23 C 1.714717 5.983912 7.059615 4.523082 5.441082 24 C 2.543111 6.105979 6.639609 4.952186 5.916472 25 C 3.989784 7.096822 7.678220 6.408661 7.374820 26 C 4.706869 8.059138 9.024365 7.374213 8.331595 27 C 6.082051 9.111262 10.059357 8.708558 9.671152 28 C 6.767723 9.313536 9.930256 9.180098 10.146272 29 C 6.299608 8.505119 8.730577 8.433372 9.386103 30 C 4.982864 7.368755 7.522609 7.048311 8.000128 31 C 8.198842 10.559291 11.183035 10.608366 11.574141 32 H 7.360144 6.791908 5.438311 4.591505 3.647641 33 H 7.421971 7.288316 2.757666 4.939311 4.599973 34 H 3.023052 2.592367 4.481779 2.430646 2.781908 35 H 6.223085 2.674106 4.491862 6.022681 6.354234 36 H 3.735019 5.607325 3.046033 3.327530 4.058109 37 H 2.446597 6.580414 8.095903 5.294290 6.157837 38 H 4.434278 8.161764 9.376258 7.229182 8.159208 39 H 6.779644 9.923136 11.079848 9.500621 10.453336 40 H 7.123280 8.915017 8.858500 9.049716 9.981884 41 H 4.918318 6.873633 6.585845 6.600803 7.521221 42 H 5.276689 6.504895 2.261507 3.352536 3.523523 43 H 4.703503 6.975543 3.834487 2.600446 2.705165 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185737 6.622379 6.151586 0.000000 10 N 15.683313 14.239281 13.681920 7.618350 0.000000 11 C 1.354596 1.321116 2.090492 7.815107 15.415069 12 C 1.322301 2.200080 1.340816 7.197113 14.605392 13 C 3.609925 2.432667 1.452858 4.910629 12.367689 14 C 4.481516 2.872427 2.438885 3.779966 11.382651 15 C 4.929225 3.741267 3.288779 3.587614 10.943379 16 C 5.553525 4.228396 4.209032 3.992847 11.062737 17 C 6.158111 5.194243 5.153952 4.760722 11.236643 18 C 6.438836 5.870792 5.529531 5.005380 11.054891 19 C 5.688314 5.371801 4.760360 4.974327 11.293864 20 C 4.773339 4.274043 3.541533 4.482594 11.393594 21 C 5.782199 4.334901 3.762779 2.408299 9.953455 22 C 7.086918 5.395302 5.048080 1.301417 8.877357 23 C 9.194629 7.255790 7.183830 2.306760 7.768979 24 C 9.303121 7.567956 7.258057 1.376907 6.866135 25 C 10.630413 8.981429 8.587111 2.459074 5.390406 26 C 11.808295 10.040072 9.744804 3.736849 4.831879 27 C 13.042199 11.342392 10.981898 4.876312 3.509264 28 C 13.216863 11.692506 11.194057 5.074427 2.595252 29 C 12.183999 10.806021 10.209689 4.228680 3.510612 30 C 10.857541 9.432640 8.869860 2.845150 4.833406 31 C 14.575521 13.098796 12.564727 6.476459 1.159756 32 H 2.150321 2.100299 3.131170 8.566744 16.166467 33 H 2.149884 3.228152 2.129233 7.344528 14.527677 34 H 5.853201 4.203166 4.460211 4.106147 11.182331 35 H 7.479708 6.953244 6.611699 5.421460 10.748650 36 H 6.033220 4.881980 4.038737 2.569387 9.724390 37 H 10.054824 8.033798 8.076879 3.349518 7.731843 38 H 11.850967 9.952671 9.787221 4.090812 5.633324 39 H 13.952033 12.179342 11.880549 5.838953 3.490691 40 H 12.500491 11.281363 10.589220 4.861725 3.493136 41 H 10.081113 8.808332 8.150737 2.477878 5.650069 42 H 3.933006 3.307387 2.068198 4.962139 12.158563 43 H 4.154896 2.792886 2.084978 5.128221 12.475207 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480927 2.537593 0.000000 14 C 4.057800 3.615146 1.517752 0.000000 15 C 4.665110 4.126093 2.690405 1.569573 0.000000 16 C 5.054340 5.045638 3.894917 2.590705 1.480375 17 C 5.792055 5.752550 4.993734 3.828188 2.452386 18 C 6.371378 5.898953 5.311703 4.372463 2.813406 19 C 5.845651 4.983880 4.515360 3.891361 2.431944 20 C 4.893549 3.915321 3.184486 2.685755 1.470508 21 C 5.480907 4.795799 2.598836 1.469957 1.583600 22 C 6.613137 6.179078 3.885572 2.621547 2.680583 23 C 8.507384 8.409100 6.088377 4.795002 4.887526 24 C 8.799006 8.383125 6.045439 4.836617 4.720232 25 C 10.198401 9.654533 7.327716 6.190906 5.948861 26 C 11.285722 10.871173 8.492768 7.334807 7.188443 27 C 12.577080 12.064246 9.701473 8.585642 8.356034 28 C 12.885306 12.174736 9.894708 8.853116 8.478006 29 C 11.953524 11.108888 8.921414 7.939130 7.463963 30 C 10.589486 9.805592 7.594222 6.569976 6.133678 31 C 14.281626 13.511551 11.255713 10.248155 9.833338 32 H 1.080193 3.135937 4.463113 4.874477 5.434465 33 H 3.149947 1.079563 2.877020 4.063638 4.431904 34 H 5.117931 5.456201 4.160519 2.759678 2.220107 35 H 7.433671 6.950250 6.347365 5.370229 3.804046 36 H 5.954830 4.895095 2.757273 2.179014 2.211793 37 H 9.280658 9.332885 7.031749 5.736355 5.864531 38 H 11.217910 10.982658 8.579414 7.389065 7.384383 39 H 13.429647 12.999809 10.607475 9.477847 9.305271 40 H 12.378374 11.390174 9.314906 8.419287 7.845108 41 H 9.912723 9.000480 6.897943 5.947636 5.404891 42 H 4.145195 2.666199 1.086451 2.176198 2.903665 43 H 3.903801 3.175356 1.093047 2.120815 3.559830 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412946 1.449705 0.000000 19 C 2.770731 2.379685 1.349504 0.000000 20 C 2.440749 2.731049 2.351354 1.335195 0.000000 21 C 2.639734 3.731196 4.051662 3.634789 2.644964 22 C 3.101233 4.133151 4.636580 4.574333 3.861515 23 C 4.748675 5.587706 6.304088 6.610827 6.126784 24 C 4.820594 5.534764 5.942003 6.128596 5.730797 25 C 6.057934 6.586122 6.798576 7.010510 6.774639 26 C 7.172754 7.701313 8.023746 8.331763 8.101818 27 C 8.361917 8.778647 8.965342 9.276306 9.148145 28 C 8.594875 8.893669 8.852242 9.085038 9.063456 29 C 7.698771 7.957177 7.766846 7.897427 7.906127 30 C 6.390241 6.753526 6.663896 6.770622 6.674828 31 C 9.951849 10.174435 10.047339 10.284399 10.336614 32 H 5.584063 6.248943 6.956167 6.584512 5.737126 33 H 5.523397 6.140186 6.039638 4.948803 3.931313 34 H 1.082030 2.111659 3.398286 3.852574 3.429412 35 H 3.306667 2.186948 1.088400 2.159651 3.326933 36 H 3.479172 4.384171 4.366731 3.691843 2.712022 37 H 5.576874 6.360711 7.164721 7.577299 7.136773 38 H 7.271046 7.890247 8.394264 8.754656 8.444484 39 H 9.246295 9.672941 9.930906 10.292208 10.156016 40 H 8.159544 8.315184 7.938163 7.993723 8.096922 41 H 5.799152 6.123728 5.879522 5.861409 5.785045 42 H 4.303931 5.246188 5.267672 4.263354 2.959861 43 H 4.681607 5.881412 6.294675 5.548310 4.218422 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540012 1.475885 0.000000 26 C 6.093398 4.721550 3.030111 2.508630 1.400382 27 C 7.278540 5.973941 4.411368 3.779826 2.421907 28 C 7.449889 6.309357 5.210816 4.270904 2.795154 29 C 6.489520 5.520477 4.950541 3.764978 2.421746 30 C 5.130018 4.135593 3.768224 2.485830 1.399849 31 C 8.828073 7.727499 6.622266 5.706386 4.230651 32 H 6.306793 7.326942 9.050522 9.462727 10.891029 33 H 5.012080 6.463538 8.798379 8.610870 9.787109 34 H 2.964116 3.082734 4.318842 4.694239 6.024108 35 H 4.879172 5.269216 6.686424 6.235533 6.900045 36 H 1.085153 2.128073 4.478493 3.909080 4.945377 37 H 4.932031 3.482941 1.080072 2.210753 2.943493 38 H 6.288640 4.841099 2.739093 2.738036 2.162194 39 H 8.220135 6.866032 5.073353 4.653929 3.404737 40 H 6.950216 6.156213 5.889923 4.632596 3.404626 41 H 4.479536 3.740982 4.033409 2.677372 2.146821 42 H 2.758499 4.154250 6.488570 6.216930 7.366929 43 H 3.075839 4.110069 6.089242 6.142223 7.427005 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412594 2.787701 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920401 13.238150 13.615084 12.733348 11.359453 33 H 11.057756 12.182172 12.177378 11.042215 9.794347 34 H 6.994755 8.256940 8.663563 7.911285 6.584038 35 H 8.078720 8.898742 8.693042 7.617451 6.647334 36 H 6.249352 7.317704 7.317626 6.245723 4.958562 37 H 2.924276 4.254501 5.284140 5.303615 4.303890 38 H 1.084380 2.131483 3.384946 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406662 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609846 9.729651 9.773458 8.703637 7.437247 43 H 8.496289 9.720385 9.999833 9.115112 7.800421 31 32 33 34 35 31 C 0.000000 32 H 15.024417 0.000000 33 H 13.466182 4.165298 0.000000 34 H 10.051918 5.513858 6.078195 0.000000 35 H 9.798336 7.985854 7.036815 4.190489 0.000000 36 H 8.635306 6.878200 4.878382 3.973546 5.126606 37 H 6.624225 9.745075 9.776404 5.020606 7.487356 38 H 4.583604 11.783125 11.263392 6.933081 8.520422 39 H 2.674758 14.053463 13.154454 9.060922 9.851794 40 H 2.675944 13.200009 11.229129 8.494936 7.711950 41 H 4.597454 10.727454 8.922356 6.146783 5.894383 42 H 11.080974 5.194390 2.573176 4.780662 6.249035 43 H 11.362369 4.810614 3.530616 4.759376 7.313347 36 37 38 39 40 36 H 0.000000 37 H 5.551039 0.000000 38 H 6.588354 2.281585 0.000000 39 H 8.308013 4.708996 2.455021 0.000000 40 H 6.575946 6.321258 4.955649 4.301348 0.000000 41 H 4.178266 4.774439 4.294951 4.954973 2.477011 42 H 2.494201 7.495643 8.824421 10.685737 8.980924 43 H 3.216645 6.968727 8.502625 10.572999 9.570426 41 42 43 41 H 0.000000 42 H 6.641632 0.000000 43 H 7.199665 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248757 0.0642520 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8924831826 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8583660655 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000023 -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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1748. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3280 1790. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1748. Iteration 1 A^-1*A deviation from orthogonality is 3.27D-15 for 2359 1841. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001438 -0.000000222 0.000000048 2 9 0.000000037 -0.000002212 -0.000000025 3 9 -0.000000924 0.000001208 0.000000025 4 8 0.000001390 0.000000648 0.000000343 5 1 0.000001483 0.000000637 -0.000000096 6 7 0.000000513 0.000001723 0.000000202 7 7 0.000001063 0.000001248 0.000000143 8 7 0.000000436 0.000001534 0.000000106 9 7 0.000000128 -0.000000019 0.000000063 10 7 -0.000001320 -0.000001528 -0.000000212 11 6 0.000001252 0.000001338 0.000000234 12 6 -0.000000379 0.000002299 -0.000000144 13 6 0.000000301 0.000001704 0.000000079 14 6 0.000000698 0.000000874 0.000000248 15 6 -0.000000521 -0.000000088 0.000000363 16 6 0.000000091 -0.000000828 -0.000000184 17 6 -0.000000578 -0.000001197 -0.000000469 18 6 -0.000001493 -0.000001479 0.000000050 19 6 -0.000002152 -0.000000272 -0.000000342 20 6 -0.000001104 0.000000047 -0.000000015 21 6 0.000000262 0.000000488 -0.000000276 22 6 0.000000402 0.000000113 0.000000039 23 6 0.000001224 -0.000000697 0.000000048 24 6 0.000000441 -0.000000461 -0.000000010 25 6 -0.000000020 -0.000000741 -0.000000042 26 6 0.000000485 -0.000000948 0.000000016 27 6 0.000000152 -0.000001450 -0.000000219 28 6 -0.000000668 -0.000001034 -0.000000153 29 6 -0.000001040 -0.000000674 -0.000000333 30 6 -0.000000832 -0.000000383 -0.000000024 31 6 -0.000001276 -0.000000996 0.000000176 32 1 0.000001586 0.000001010 0.000000177 33 1 -0.000000695 0.000002331 0.000000048 34 1 0.000000757 -0.000000979 0.000000199 35 1 -0.000001723 -0.000001888 -0.000000246 36 1 -0.000000467 0.000001057 0.000000003 37 1 0.000001810 -0.000000958 0.000000081 38 1 0.000001256 -0.000001011 0.000000017 39 1 0.000000566 -0.000001399 0.000000011 40 1 -0.000001864 -0.000000605 -0.000000096 41 1 -0.000001199 -0.000000298 -0.000000055 42 1 -0.000000265 0.000001945 0.000000175 43 1 0.000000750 0.000002165 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002331 RMS 0.000000923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000904 RMS 0.000000179 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 32 33 44 127 DE= -1.14D-11 DEPred=-1.26D-11 R= 9.01D-01 Trust test= 9.01D-01 RLast= 6.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00234 0.00290 0.00406 0.00571 0.00974 Eigenvalues --- 0.01174 0.01314 0.01495 0.01630 0.01818 Eigenvalues --- 0.01836 0.01894 0.01977 0.02036 0.02075 Eigenvalues --- 0.02104 0.02145 0.02149 0.02158 0.02175 Eigenvalues --- 0.02203 0.02216 0.02257 0.02292 0.02414 Eigenvalues --- 0.02435 0.02524 0.02578 0.02594 0.02686 Eigenvalues --- 0.02934 0.03569 0.04462 0.05130 0.05391 Eigenvalues --- 0.05733 0.05777 0.06615 0.06822 0.07217 Eigenvalues --- 0.07363 0.08189 0.09198 0.10015 0.12010 Eigenvalues --- 0.12778 0.14154 0.15505 0.15780 0.15869 Eigenvalues --- 0.15925 0.15973 0.16002 0.16008 0.16126 Eigenvalues --- 0.16567 0.17353 0.18277 0.19334 0.20416 Eigenvalues --- 0.21974 0.22347 0.22887 0.23279 0.23794 Eigenvalues --- 0.23880 0.24209 0.24458 0.24766 0.25060 Eigenvalues --- 0.25087 0.25254 0.25924 0.26758 0.27656 Eigenvalues --- 0.29660 0.29856 0.30629 0.31035 0.32067 Eigenvalues --- 0.33150 0.34094 0.34379 0.34799 0.34979 Eigenvalues --- 0.35040 0.35270 0.35313 0.35396 0.35434 Eigenvalues --- 0.35442 0.35486 0.35562 0.35667 0.35778 Eigenvalues --- 0.36163 0.36224 0.36678 0.40308 0.42257 Eigenvalues --- 0.42536 0.43387 0.44058 0.45845 0.46538 Eigenvalues --- 0.46608 0.47994 0.48049 0.49011 0.49583 Eigenvalues --- 0.50519 0.50681 0.51510 0.52300 0.53754 Eigenvalues --- 0.54192 0.56284 0.56734 0.58134 0.60117 Eigenvalues --- 0.64046 0.68398 1.28464 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-6.37787569D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34267094D-03 Quartic linear search produced a step of -0.31838. Iteration 1 RMS(Cart)= 0.00001415 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 -0.00000 0.00000 0.00000 3.29316 R2 3.24034 0.00000 0.00000 0.00000 0.00000 3.24034 R3 2.53644 -0.00000 -0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 -0.00000 -0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 0.00000 -0.00000 0.00000 0.00000 2.55982 R8 2.49879 -0.00000 -0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R11 2.53377 0.00000 0.00000 -0.00000 0.00000 2.53377 R12 2.74550 0.00000 -0.00000 0.00000 0.00000 2.74550 R13 2.45932 -0.00000 -0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 -0.00000 -0.00000 0.00000 0.00000 2.60198 R15 2.19162 -0.00000 -0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 -0.00000 -0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 -0.00000 -0.00000 0.00000 -0.00000 2.04008 R18 2.86814 -0.00000 -0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 -0.00000 -0.00000 0.00000 0.00000 2.05309 R20 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R21 2.96606 0.00000 0.00000 0.00000 0.00000 2.96606 R22 2.77782 -0.00000 -0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 0.00000 -0.00000 0.00000 -0.00000 2.79750 R24 2.77886 0.00000 -0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 0.00000 0.00000 0.00000 0.00000 2.99257 R26 2.54414 0.00000 0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 0.00000 -0.00000 0.00000 -0.00000 2.04474 R28 2.73954 -0.00000 -0.00000 -0.00000 -0.00000 2.73954 R29 2.55019 -0.00000 0.00000 -0.00000 0.00000 2.55019 R30 2.05678 -0.00000 -0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 0.00000 0.00000 0.00000 0.00000 2.52315 R32 2.79137 0.00000 -0.00000 0.00000 0.00000 2.79137 R33 2.05064 0.00000 0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R36 2.78902 -0.00000 0.00000 0.00000 0.00000 2.78902 R37 2.64634 -0.00000 0.00000 0.00000 0.00000 2.64634 R38 2.64533 0.00000 0.00000 0.00000 0.00000 2.64533 R39 2.61822 -0.00000 -0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R42 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R43 2.64369 0.00000 -0.00000 0.00000 0.00000 2.64369 R44 2.71270 0.00000 -0.00000 0.00000 0.00000 2.71270 R45 2.61928 -0.00000 -0.00000 -0.00000 -0.00000 2.61928 R46 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R47 2.04723 -0.00000 -0.00000 -0.00000 -0.00000 2.04723 A1 1.55370 0.00000 0.00000 -0.00000 -0.00000 1.55370 A2 1.86579 -0.00000 -0.00000 -0.00000 -0.00000 1.86579 A3 1.79392 -0.00000 0.00000 -0.00000 -0.00000 1.79392 A4 1.79324 -0.00000 -0.00000 -0.00000 -0.00000 1.79324 A5 1.90961 0.00000 0.00000 0.00000 0.00000 1.90961 A6 2.09550 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0.00000 0.00000 0.00000 0.00001 3.13416 D94 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00643 D95 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D96 3.13567 -0.00000 -0.00000 0.00000 -0.00000 3.13567 D97 -0.00477 -0.00000 -0.00000 0.00000 -0.00000 -0.00477 D98 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14008 D99 3.12443 -0.00000 -0.00000 -0.00000 -0.00000 3.12443 D100 -0.01088 -0.00000 -0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13395 -0.00000 -0.00000 0.00000 0.00000 3.13395 D104 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D105 0.00330 -0.00000 -0.00000 -0.00000 -0.00000 0.00330 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D108 -0.00186 -0.00000 -0.00000 -0.00000 -0.00000 -0.00186 D109 0.00091 -0.00000 -0.00000 -0.00000 -0.00000 0.00091 D110 3.14149 0.00000 0.00000 0.00000 0.00000 3.14150 D111 -3.13895 -0.00000 -0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 0.00000 -0.00000 0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.398777D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695304 5.257311 7.294696 2 9 0 -1.100828 8.022651 3.891035 3 9 0 3.912763 9.708379 3.997445 4 8 0 3.114907 5.640129 4.848026 5 1 0 3.295266 5.419608 3.912543 6 7 0 5.250525 7.453938 0.932553 7 7 0 4.383825 6.031082 2.448319 8 7 0 4.972036 7.081509 3.069418 9 7 0 2.056574 7.510315 8.469254 10 7 0 -0.504578 9.396278 15.391890 11 6 0 4.574701 6.304221 1.169918 12 6 0 5.477695 7.916547 2.150283 13 6 0 4.954536 7.172642 4.519309 14 6 0 3.552129 6.930095 5.046564 15 6 0 2.440549 8.033163 4.940782 16 6 0 1.079866 7.561365 4.598057 17 6 0 0.133627 8.438804 4.214311 18 6 0 0.374052 9.858604 4.381663 19 6 0 1.662483 10.257964 4.341424 20 6 0 2.679062 9.399443 4.452129 21 6 0 3.098848 7.552772 6.298594 22 6 0 2.318445 6.883478 7.359217 23 6 0 1.041587 5.476937 8.864623 24 6 0 1.332564 6.725914 9.338966 25 6 0 0.939169 7.282751 10.647938 26 6 0 0.403034 6.470696 11.655011 27 6 0 0.027881 7.009354 12.875143 28 6 0 0.191226 8.379808 13.107599 29 6 0 0.732459 9.200516 12.112283 30 6 0 1.102100 8.651017 10.894670 31 6 0 -0.193589 8.942250 14.371019 32 1 0 4.213562 5.650019 0.389907 33 1 0 5.989179 8.831480 2.408619 34 1 0 0.850603 6.506683 4.674693 35 1 0 -0.454842 10.488569 4.698983 36 1 0 3.738292 8.328397 6.707343 37 1 0 0.478310 4.686875 9.339046 38 1 0 0.285141 5.404508 11.496193 39 1 0 -0.385048 6.373639 13.649971 40 1 0 0.859570 10.261548 12.294727 41 1 0 1.521828 9.280139 10.118989 42 1 0 5.338626 8.148618 4.802720 43 1 0 5.601558 6.395978 4.935129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200997 0.000000 3 F 5.966657 5.290473 0.000000 4 O 2.854473 4.936058 4.232106 0.000000 5 H 3.745021 5.109005 4.333828 0.977900 0.000000 6 N 7.611940 7.029633 4.033072 4.814738 4.103886 7 N 5.595913 6.010757 4.017985 2.742552 1.924270 8 N 5.649571 6.200039 2.980560 2.947873 2.506858 9 N 2.566346 5.584959 5.317330 4.210814 5.164207 10 N 9.356018 11.597932 12.224716 11.763604 12.729027 11 C 6.848347 6.524501 4.474524 4.012543 3.153012 12 C 6.916864 6.805766 3.011923 4.247666 3.755431 13 C 4.689762 6.146925 2.790626 2.416793 2.488870 14 C 3.361563 4.917209 2.991583 1.376442 1.906188 15 C 3.715058 3.693702 2.421497 2.487966 2.935726 16 C 3.599901 2.338396 3.604956 2.809808 3.156746 17 C 4.695691 1.342226 3.992584 4.137899 4.382074 18 C 5.603871 2.405559 3.562677 5.052258 5.334627 19 C 5.807704 3.582648 2.341822 4.867297 5.124413 20 C 5.119104 4.061768 1.350629 3.805146 4.063244 21 C 2.869024 4.863580 3.256438 2.400544 3.206589 22 C 1.742667 5.001743 4.671555 2.913133 3.869968 23 C 1.714717 5.983911 7.059616 4.523090 5.441090 24 C 2.543111 6.105971 6.639606 4.952193 5.916477 25 C 3.989785 7.096815 7.678215 6.408668 7.374825 26 C 4.706869 8.059125 9.024361 7.374221 8.331603 27 C 6.082051 9.111254 10.059352 8.708565 9.671158 28 C 6.767724 9.313540 9.930249 9.180104 10.146276 29 C 6.299609 8.505130 8.730570 8.433376 9.386105 30 C 4.982865 7.368761 7.522602 7.048314 8.000130 31 C 8.198844 10.559300 11.183028 10.608371 11.574145 32 H 7.360160 6.791909 5.438299 4.591510 3.647646 33 H 7.421981 7.288344 2.757684 4.939318 4.599981 34 H 3.023055 2.592367 4.481780 2.430644 2.781902 35 H 6.223095 2.674104 4.491863 6.022682 6.354224 36 H 3.735017 5.607331 3.046037 3.327529 4.058107 37 H 2.446597 6.580418 8.095904 5.294298 6.157847 38 H 4.434276 8.161742 9.376256 7.229192 8.159218 39 H 6.779644 9.923125 11.079843 9.500629 10.453343 40 H 7.123282 8.915036 8.858491 9.049718 9.981884 41 H 4.918320 6.873646 6.585838 6.600805 7.521220 42 H 5.276685 6.504891 2.261505 3.352535 3.523525 43 H 4.703503 6.975542 3.834485 2.600448 2.705174 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185742 6.622378 6.151587 0.000000 10 N 15.683313 14.239279 13.681914 7.618349 0.000000 11 C 1.354596 1.321116 2.090491 7.815110 15.415070 12 C 1.322301 2.200080 1.340816 7.197117 14.605387 13 C 3.609925 2.432667 1.452858 4.910629 12.367679 14 C 4.481523 2.872424 2.438887 3.779967 11.382649 15 C 4.929236 3.741260 3.288781 3.587606 10.943377 16 C 5.553545 4.228391 4.209036 3.992835 11.062739 17 C 6.158128 5.194232 5.153954 4.760710 11.236651 18 C 6.438848 5.870777 5.529530 5.005371 11.054901 19 C 5.688322 5.371786 4.760358 4.974320 11.293867 20 C 4.773345 4.274030 3.541530 4.482588 11.393592 21 C 5.782204 4.334897 3.762779 2.408298 9.953452 22 C 7.086927 5.395303 5.048083 1.301416 8.877356 23 C 9.194642 7.255798 7.183835 2.306760 7.768981 24 C 9.303129 7.567959 7.258060 1.376907 6.866136 25 C 10.630419 8.981431 8.587112 2.459074 5.390406 26 C 11.808304 10.040077 9.744808 3.736850 4.831879 27 C 13.042206 11.342395 10.981900 4.876312 3.509264 28 C 13.216864 11.692505 11.194053 5.074425 2.595252 29 C 12.183998 10.806016 10.209682 4.228678 3.510613 30 C 10.857541 9.432636 8.869855 2.845147 4.833406 31 C 14.575521 13.098794 12.564721 6.476457 1.159755 32 H 2.150321 2.100299 3.131170 8.566747 16.166471 33 H 2.149884 3.228152 2.129233 7.344532 14.527670 34 H 5.853223 4.203165 4.460218 4.106134 11.182333 35 H 7.479719 6.953229 6.611698 5.421453 10.748666 36 H 6.033219 4.881973 4.038732 2.569389 9.724385 37 H 10.054840 8.033808 8.076886 3.349518 7.731847 38 H 11.850979 9.952680 9.787230 4.090814 5.633324 39 H 13.952041 12.179348 11.880553 5.838953 3.490690 40 H 12.500486 11.281355 10.589209 4.861722 3.493137 41 H 10.081111 8.808325 8.150728 2.477873 5.650070 42 H 3.933006 3.307386 2.068198 4.962134 12.158545 43 H 4.154891 2.792892 2.084977 5.128226 12.475197 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480927 2.537592 0.000000 14 C 4.057802 3.615154 1.517752 0.000000 15 C 4.665112 4.126105 2.690403 1.569574 0.000000 16 C 5.054347 5.045657 3.894916 2.590704 1.480375 17 C 5.792057 5.752567 4.993732 3.828186 2.452386 18 C 6.371374 5.898967 5.311702 4.372463 2.813407 19 C 5.845644 4.983892 4.515359 3.891362 2.431945 20 C 4.893543 3.915332 3.184484 2.685755 1.470507 21 C 5.480908 4.795804 2.598833 1.469956 1.583600 22 C 6.613143 6.179085 3.885572 2.621548 2.680580 23 C 8.507396 8.409109 6.088378 4.795004 4.887526 24 C 8.799013 8.383131 6.045440 4.836618 4.720227 25 C 10.198406 9.654536 7.327714 6.190906 5.948856 26 C 11.285730 10.871179 8.492770 7.334809 7.188437 27 C 12.577086 12.064249 9.701472 8.585643 8.356029 28 C 12.885308 12.174734 9.894701 8.853114 8.478002 29 C 11.953523 11.108883 8.921404 7.939127 7.463960 30 C 10.589486 9.805589 7.594214 6.569974 6.133674 31 C 14.281627 13.511548 11.255705 10.248153 9.833335 32 H 1.080193 3.135937 4.463114 4.874478 5.434466 33 H 3.149947 1.079563 2.877019 4.063647 4.431923 34 H 5.117944 5.456220 4.160518 2.759675 2.220107 35 H 7.433666 6.950264 6.347364 5.370230 3.804047 36 H 5.954826 4.895094 2.757266 2.179012 2.211795 37 H 9.280673 9.332896 7.031750 5.736358 5.864533 38 H 11.217922 10.982668 8.579421 7.389069 7.384377 39 H 13.429656 12.999813 10.607476 9.477849 9.305266 40 H 12.378369 11.390165 9.314892 8.419283 7.845106 41 H 9.912719 9.000475 6.897931 5.947632 5.404888 42 H 4.145194 2.666199 1.086451 2.176196 2.903661 43 H 3.903802 3.175349 1.093047 2.120815 3.559830 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412946 1.449704 0.000000 19 C 2.770731 2.379685 1.349504 0.000000 20 C 2.440749 2.731049 2.351354 1.335195 0.000000 21 C 2.639733 3.731197 4.051667 3.634794 2.644967 22 C 3.101227 4.133147 4.636580 4.574332 3.861514 23 C 4.748673 5.587706 6.304089 6.610829 6.126784 24 C 4.820586 5.534757 5.941998 6.128592 5.730793 25 C 6.057927 6.586116 6.798572 7.010506 6.774634 26 C 7.172744 7.701302 8.023737 8.331756 8.101813 27 C 8.361910 8.778640 8.965337 9.276300 9.148139 28 C 8.594873 8.893671 8.852244 9.085037 9.063451 29 C 7.698772 7.957183 7.766854 7.897429 7.906124 30 C 6.390240 6.753530 6.663901 6.770623 6.674824 31 C 9.951849 10.174441 10.047345 10.284399 10.336611 32 H 5.584069 6.248941 6.956159 6.584501 5.737118 33 H 5.523421 6.140213 6.039664 4.948827 3.931334 34 H 1.082030 2.111659 3.398286 3.852574 3.429411 35 H 3.306666 2.186948 1.088400 2.159651 3.326934 36 H 3.479174 4.384178 4.366742 3.691854 2.712029 37 H 5.576875 6.360714 7.164726 7.577303 7.136775 38 H 7.271032 7.890230 8.394249 8.754646 8.444478 39 H 9.246286 9.672932 9.930898 10.292201 10.156011 40 H 8.159549 8.315198 7.938178 7.993729 8.096920 41 H 5.799155 6.123738 5.879534 5.861414 5.785043 42 H 4.303927 5.246185 5.267669 4.263351 2.959858 43 H 4.681607 5.881411 6.294674 5.548309 4.218421 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863529 3.588525 2.540012 1.475885 0.000000 26 C 6.093398 4.721550 3.030110 2.508631 1.400382 27 C 7.278539 5.973941 4.411368 3.779826 2.421907 28 C 7.449886 6.309356 5.210818 4.270904 2.795154 29 C 6.489517 5.520476 4.950544 3.764979 2.421746 30 C 5.130015 4.135592 3.768227 2.485830 1.399849 31 C 8.828070 7.727498 6.622269 5.706386 4.230651 32 H 6.306793 7.326948 9.050536 9.462735 10.891036 33 H 5.012087 6.463545 8.798387 8.610875 9.787111 34 H 2.964113 3.082726 4.318839 4.694229 6.024100 35 H 4.879178 5.269217 6.686427 6.235530 6.900044 36 H 1.085153 2.128073 4.478492 3.909081 4.945377 37 H 4.932031 3.482942 1.080072 2.210753 2.943494 38 H 6.288642 4.841100 2.739091 2.738036 2.162194 39 H 8.220135 6.866032 5.073353 4.653929 3.404737 40 H 6.950211 6.156211 5.889927 4.632596 3.404626 41 H 4.479532 3.740980 4.033412 2.677372 2.146821 42 H 2.758492 4.154245 6.488566 6.216924 7.366921 43 H 3.075836 4.110071 6.089244 6.142226 7.427007 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787701 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920411 13.238158 13.615089 12.733350 11.359455 33 H 11.057761 12.182173 12.177375 11.042209 9.794343 34 H 6.994745 8.256932 8.663561 7.911285 6.584036 35 H 8.078711 8.898738 8.693049 7.617465 6.647345 36 H 6.249353 7.317703 7.317622 6.245718 4.958557 37 H 2.924274 4.254501 5.284143 5.303620 4.303894 38 H 1.084380 2.131482 3.384946 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406544 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609842 9.729643 9.773444 8.703618 7.437232 43 H 8.496296 9.720387 9.999827 9.115102 7.800413 31 32 33 34 35 31 C 0.000000 32 H 15.024422 0.000000 33 H 13.466176 4.165298 0.000000 34 H 10.051918 5.513869 6.078218 0.000000 35 H 9.798348 7.985844 7.036840 4.190489 0.000000 36 H 8.635301 6.878197 4.878383 3.973544 5.126620 37 H 6.624229 9.745093 9.776412 5.020606 7.487363 38 H 4.583604 11.783139 11.263401 6.933066 8.520406 39 H 2.674758 14.053474 13.154457 9.060913 9.851786 40 H 2.675945 13.200007 11.229119 8.494940 7.711974 41 H 4.597454 10.727453 8.922350 6.146785 5.894403 42 H 11.080957 5.194389 2.573177 4.780658 6.249033 43 H 11.362361 4.810616 3.530605 4.759375 7.313347 36 37 38 39 40 36 H 0.000000 37 H 5.551037 0.000000 38 H 6.588358 2.281578 0.000000 39 H 8.308013 4.708995 2.455020 0.000000 40 H 6.575938 6.321264 4.955649 4.301348 0.000000 41 H 4.178259 4.774444 4.294951 4.954973 2.477011 42 H 2.494190 7.495638 8.824423 10.685731 8.980901 43 H 3.216636 6.968729 8.502639 10.573004 9.570410 41 42 43 41 H 0.000000 42 H 6.641612 0.000000 43 H 7.199652 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248752 0.0642520 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8921742895 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8580571763 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000015 -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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 244. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3280 1790. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 244. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1805 1312. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001376 -0.000000119 -0.000000122 2 9 -0.000000180 -0.000002258 -0.000000057 3 9 -0.000001469 0.000001044 0.000000099 4 8 0.000001230 0.000000329 0.000000208 5 1 0.000001569 0.000000666 0.000000146 6 7 0.000000223 0.000001624 0.000000196 7 7 0.000001331 0.000001180 0.000000186 8 7 0.000000071 0.000001716 0.000000247 9 7 0.000000303 -0.000000120 0.000000215 10 7 -0.000001534 -0.000001349 -0.000000157 11 6 0.000001171 0.000001440 0.000000001 12 6 -0.000000149 0.000002136 0.000000026 13 6 0.000000592 0.000001679 0.000000069 14 6 0.000000846 0.000000993 -0.000000233 15 6 -0.000000468 0.000000198 0.000000278 16 6 0.000000379 -0.000000916 -0.000000226 17 6 -0.000000579 -0.000001495 -0.000000352 18 6 -0.000001439 -0.000001256 0.000000007 19 6 -0.000001348 -0.000000649 -0.000000288 20 6 -0.000001106 0.000000415 -0.000000116 21 6 -0.000000350 0.000000567 -0.000000189 22 6 0.000000750 -0.000000068 0.000000129 23 6 0.000001464 -0.000000703 0.000000184 24 6 0.000000298 -0.000000370 -0.000000089 25 6 0.000000063 -0.000000650 -0.000000062 26 6 0.000000622 -0.000000906 0.000000030 27 6 0.000000229 -0.000001131 -0.000000056 28 6 -0.000000813 -0.000000955 -0.000000031 29 6 -0.000001263 -0.000000825 -0.000000102 30 6 -0.000000785 -0.000000517 -0.000000055 31 6 -0.000001002 -0.000001365 -0.000000236 32 1 0.000001458 0.000001083 0.000000177 33 1 -0.000000648 0.000002367 0.000000066 34 1 0.000000696 -0.000000921 0.000000203 35 1 -0.000001879 -0.000001757 -0.000000112 36 1 -0.000000686 0.000001257 -0.000000025 37 1 0.000001822 -0.000001001 0.000000027 38 1 0.000001276 -0.000001043 0.000000037 39 1 0.000000580 -0.000001380 -0.000000028 40 1 -0.000001985 -0.000000625 -0.000000166 41 1 -0.000001260 -0.000000298 -0.000000095 42 1 -0.000000123 0.000001906 0.000000084 43 1 0.000000715 0.000002078 0.000000184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002367 RMS 0.000000925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000082 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 32 33 44 128 Trust test= 0.00D+00 RLast= 7.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00222 0.00287 0.00362 0.00551 0.00946 Eigenvalues --- 0.01171 0.01307 0.01496 0.01631 0.01814 Eigenvalues --- 0.01853 0.01894 0.01960 0.02039 0.02078 Eigenvalues --- 0.02104 0.02148 0.02150 0.02158 0.02174 Eigenvalues --- 0.02204 0.02216 0.02250 0.02287 0.02426 Eigenvalues --- 0.02441 0.02524 0.02595 0.02601 0.02688 Eigenvalues --- 0.02978 0.03565 0.04281 0.05120 0.05451 Eigenvalues --- 0.05736 0.05783 0.06616 0.06805 0.07221 Eigenvalues --- 0.07364 0.08198 0.09194 0.10013 0.12030 Eigenvalues --- 0.12760 0.14054 0.15504 0.15782 0.15870 Eigenvalues --- 0.15922 0.15973 0.16002 0.16008 0.16126 Eigenvalues --- 0.16556 0.17366 0.18406 0.19335 0.20387 Eigenvalues --- 0.21962 0.22319 0.22884 0.23207 0.23793 Eigenvalues --- 0.23880 0.24198 0.24468 0.24740 0.25021 Eigenvalues --- 0.25100 0.25176 0.25931 0.26821 0.27750 Eigenvalues --- 0.29572 0.29831 0.30743 0.30984 0.32080 Eigenvalues --- 0.33156 0.33767 0.34372 0.34845 0.34990 Eigenvalues --- 0.35040 0.35266 0.35314 0.35374 0.35431 Eigenvalues --- 0.35439 0.35471 0.35571 0.35704 0.35814 Eigenvalues --- 0.36168 0.36210 0.36614 0.40313 0.42265 Eigenvalues --- 0.42536 0.43278 0.44036 0.45844 0.46547 Eigenvalues --- 0.46607 0.47955 0.48059 0.49018 0.49522 Eigenvalues --- 0.50499 0.50686 0.51488 0.52264 0.53763 Eigenvalues --- 0.54171 0.56316 0.56685 0.58101 0.60141 Eigenvalues --- 0.64055 0.68337 1.28480 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-1.28480936D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21840871D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001723 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 0.00000 -0.00000 -0.00000 3.29316 R2 3.24034 0.00000 0.00000 0.00000 0.00000 3.24035 R3 2.53644 -0.00000 0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 -0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 -0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 -0.00000 0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 -0.00000 0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 -0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53377 0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 -0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R14 2.60198 0.00000 0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 0.00000 0.00000 0.00000 0.00000 2.19162 R16 2.04127 -0.00000 0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 -0.00000 0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 -0.00000 0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R21 2.96606 0.00000 0.00000 0.00000 0.00000 2.96607 R22 2.77781 0.00000 0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 -0.00000 0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 -0.00000 0.00000 0.00000 0.00000 2.77886 R25 2.99257 -0.00000 0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R27 2.04474 -0.00000 0.00000 0.00000 0.00000 2.04474 R28 2.73954 0.00000 0.00000 -0.00000 -0.00000 2.73954 R29 2.55019 0.00000 0.00000 0.00000 0.00000 2.55019 R30 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R31 2.52315 -0.00000 0.00000 -0.00000 -0.00000 2.52315 R32 2.79137 -0.00000 0.00000 -0.00000 -0.00000 2.79137 R33 2.05064 0.00000 0.00000 0.00000 0.00000 2.05064 R34 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R35 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R36 2.78902 0.00000 0.00000 -0.00000 -0.00000 2.78902 R37 2.64634 0.00000 0.00000 -0.00000 -0.00000 2.64634 R38 2.64533 -0.00000 0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 R41 2.64485 -0.00000 0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 -0.00000 0.00000 0.00000 0.00000 2.04842 R43 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R44 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 R47 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.55370 -0.00000 0.00000 0.00000 0.00000 1.55370 A2 1.86579 -0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79392 0.00000 0.00000 0.00000 0.00000 1.79392 A4 1.79324 0.00000 0.00000 -0.00000 -0.00000 1.79324 A5 1.90961 -0.00000 0.00000 0.00000 0.00000 1.90961 A6 2.09550 0.00000 0.00000 -0.00000 -0.00000 2.09550 A7 2.27783 0.00000 0.00000 0.00000 0.00000 2.27783 A8 1.94999 -0.00000 0.00000 -0.00000 -0.00000 1.94999 A9 2.00108 -0.00000 0.00000 -0.00000 -0.00000 2.00108 A10 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A11 2.12379 -0.00000 0.00000 -0.00000 -0.00000 2.12379 A12 1.92690 -0.00000 0.00000 -0.00000 -0.00000 1.92690 A13 2.21214 0.00000 0.00000 -0.00000 -0.00000 2.21214 A14 2.14415 0.00000 0.00000 0.00000 0.00000 2.14415 A15 1.92601 -0.00000 0.00000 -0.00000 -0.00000 1.92601 A16 1.88853 0.00000 0.00000 0.00000 0.00000 1.88853 A17 1.90492 0.00000 0.00000 -0.00000 -0.00000 1.90492 A18 1.96016 0.00000 0.00000 0.00000 0.00000 1.96016 A19 1.87680 0.00000 0.00000 -0.00000 -0.00000 1.87680 A20 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A21 1.97487 -0.00000 0.00000 -0.00000 -0.00000 1.97487 A22 2.00860 0.00000 0.00000 -0.00000 -0.00000 2.00860 A23 2.00633 -0.00000 0.00000 -0.00000 -0.00000 2.00633 A24 2.11608 0.00000 0.00000 0.00000 0.00000 2.11608 A25 2.10962 0.00000 0.00000 0.00001 0.00001 2.10962 A26 2.02926 -0.00000 0.00000 0.00000 0.00000 2.02926 A27 2.16578 0.00000 0.00000 -0.00000 -0.00000 2.16578 A28 1.94794 0.00000 0.00000 0.00000 0.00000 1.94794 A29 2.07592 -0.00000 0.00000 0.00000 0.00000 2.07592 A30 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09364 A31 2.09936 -0.00000 0.00000 0.00000 0.00000 2.09936 A32 2.08174 0.00000 0.00000 0.00000 0.00000 2.08174 A33 2.10196 -0.00000 0.00000 -0.00000 -0.00000 2.10196 A34 2.10946 0.00000 0.00000 -0.00000 -0.00000 2.10946 A35 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A36 2.08154 -0.00000 0.00000 -0.00000 -0.00000 2.08154 A37 2.03166 -0.00000 0.00000 0.00000 0.00000 2.03166 A38 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 A39 2.17064 -0.00000 0.00000 -0.00000 -0.00000 2.17064 A40 2.13431 0.00000 0.00000 -0.00000 -0.00000 2.13431 A41 2.06297 0.00000 0.00000 -0.00000 -0.00000 2.06297 A42 2.11820 -0.00000 0.00000 -0.00000 -0.00000 2.11820 A43 2.09610 0.00000 0.00000 0.00000 0.00000 2.09610 A44 2.19267 -0.00000 0.00000 -0.00000 -0.00000 2.19267 A45 2.02851 0.00000 0.00000 0.00000 0.00000 2.02851 A46 2.13351 -0.00000 0.00000 0.00000 0.00000 2.13351 A47 1.92954 -0.00000 0.00000 -0.00001 -0.00001 1.92954 A48 1.94413 0.00000 0.00000 -0.00000 -0.00000 1.94413 A49 1.99225 0.00000 0.00000 0.00000 0.00000 1.99225 A50 2.19586 -0.00000 0.00000 -0.00000 -0.00000 2.19586 A51 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A52 1.93209 0.00000 0.00000 -0.00000 -0.00000 1.93209 A53 2.10284 -0.00000 0.00000 0.00000 0.00000 2.10284 A54 2.24820 0.00000 0.00000 0.00000 0.00000 2.24820 A55 1.99670 -0.00000 0.00000 0.00000 0.00000 1.99670 A56 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A57 2.20879 -0.00000 0.00000 -0.00000 -0.00000 2.20879 A58 2.11891 0.00000 0.00000 -0.00000 -0.00000 2.11891 A59 2.08757 0.00000 0.00000 0.00000 0.00000 2.08757 A60 2.07671 -0.00000 0.00000 -0.00000 -0.00000 2.07671 A61 2.10775 0.00000 0.00000 0.00000 0.00000 2.10775 A62 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A63 2.07350 -0.00000 0.00000 0.00000 0.00000 2.07350 A64 2.08904 0.00000 0.00000 0.00000 0.00000 2.08904 A65 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A66 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A67 2.09603 -0.00000 0.00000 -0.00000 -0.00000 2.09603 A68 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A69 2.09443 0.00000 0.00000 -0.00000 -0.00000 2.09443 A70 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A71 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A72 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A73 2.10749 -0.00000 0.00000 -0.00000 -0.00000 2.10749 A74 2.07889 -0.00000 0.00000 0.00000 0.00000 2.07889 A75 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 A76 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 A77 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00773 -0.00000 0.00000 0.00000 0.00000 0.00773 D2 3.13443 0.00000 0.00000 0.00001 0.00001 3.13444 D3 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D4 3.12198 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D41 2.44944 -0.00000 0.00000 -0.00001 -0.00001 2.44943 D42 -0.10030 -0.00000 0.00000 -0.00001 -0.00001 -0.10031 D43 0.07799 0.00000 0.00000 0.00001 0.00001 0.07800 D44 2.67105 0.00000 0.00000 0.00001 0.00001 2.67106 D45 -2.39296 0.00000 0.00000 0.00001 0.00001 -2.39295 D46 0.20010 0.00000 0.00000 0.00001 0.00001 0.20011 D47 -2.89970 -0.00000 0.00000 0.00001 0.00001 -2.89969 D48 0.25882 0.00000 0.00000 0.00001 0.00001 0.25883 D49 -0.27818 -0.00000 0.00000 0.00001 0.00001 -0.27818 D50 2.88033 0.00000 0.00000 0.00001 0.00001 2.88034 D51 2.27671 -0.00000 0.00000 0.00001 0.00001 2.27672 D52 -0.84796 0.00000 0.00000 0.00001 0.00001 -0.84794 D53 0.06504 -0.00000 0.00000 -0.00002 -0.00002 0.06503 D54 3.09162 0.00000 0.00000 -0.00001 -0.00001 3.09161 D55 -2.50837 -0.00000 0.00000 -0.00001 -0.00001 -2.50838 D56 0.51821 0.00000 0.00000 -0.00001 -0.00001 0.51820 D57 1.22662 0.00000 0.00000 -0.00002 -0.00002 1.22660 D58 -2.02999 0.00000 0.00000 -0.00001 -0.00001 -2.03000 D59 -0.22249 0.00000 0.00000 -0.00000 -0.00000 -0.22249 D60 -2.56454 0.00000 0.00000 0.00000 0.00000 -2.56453 D61 2.28300 0.00000 0.00000 0.00000 0.00000 2.28300 D62 -0.05905 0.00000 0.00000 0.00001 0.00001 -0.05905 D63 3.13257 0.00000 0.00000 0.00000 0.00000 3.13257 D64 -0.20337 -0.00000 0.00000 -0.00000 -0.00000 -0.20337 D65 -0.02615 -0.00000 0.00000 -0.00000 -0.00000 -0.02615 D66 2.92111 -0.00000 0.00000 -0.00001 -0.00001 2.92110 D67 -2.83580 -0.00000 0.00000 -0.00000 -0.00000 -2.83580 D68 0.48866 -0.00000 0.00000 -0.00000 -0.00000 0.48865 D69 0.49639 0.00000 0.00000 0.00000 0.00000 0.49639 D70 -2.46235 0.00000 0.00000 0.00000 0.00000 -2.46235 D71 -0.26149 -0.00000 0.00000 -0.00000 -0.00000 -0.26150 D72 2.68491 -0.00000 0.00000 -0.00000 -0.00000 2.68490 D73 2.76701 0.00000 0.00000 0.00001 0.00001 2.76702 D74 -0.25586 0.00000 0.00000 0.00001 0.00001 -0.25585 D75 -0.07124 -0.00000 0.00000 -0.00003 -0.00003 -0.07127 D76 3.05465 0.00000 0.00000 -0.00002 -0.00002 3.05463 D77 1.26042 -0.00000 0.00000 -0.00002 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3.13567 0.00000 0.00000 0.00000 0.00000 3.13567 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D99 3.12443 0.00000 0.00000 0.00000 0.00000 3.12443 D100 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13395 0.00000 0.00000 -0.00000 -0.00000 3.13395 D104 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D105 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14145 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D110 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 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 0.000017 0.000004 NO Predicted change in Energy=-3.533536D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695286 5.257324 7.294687 2 9 0 -1.100819 8.022661 3.891009 3 9 0 3.912780 9.708387 3.997474 4 8 0 3.114904 5.640135 4.848033 5 1 0 3.295273 5.419605 3.912553 6 7 0 5.250495 7.453934 0.932552 7 7 0 4.383845 6.031059 2.448328 8 7 0 4.972033 7.081504 3.069419 9 7 0 2.056589 7.510314 8.469263 10 7 0 -0.504589 9.396270 15.391892 11 6 0 4.574704 6.304199 1.169924 12 6 0 5.477662 7.916553 2.150278 13 6 0 4.954538 7.172638 4.519310 14 6 0 3.552131 6.930100 5.046567 15 6 0 2.440550 8.033170 4.940783 16 6 0 1.079870 7.561373 4.598049 17 6 0 0.133635 8.438814 4.214291 18 6 0 0.374062 9.858613 4.381642 19 6 0 1.662493 10.257973 4.341413 20 6 0 2.679070 9.399450 4.452133 21 6 0 3.098847 7.552779 6.298595 22 6 0 2.318448 6.883482 7.359219 23 6 0 1.041578 5.476945 8.864619 24 6 0 1.332570 6.725915 9.338969 25 6 0 0.939177 7.282748 10.647944 26 6 0 0.403052 6.470690 11.655019 27 6 0 0.027896 7.009345 12.875151 28 6 0 0.191226 8.379802 13.107605 29 6 0 0.732450 9.200513 12.112286 30 6 0 1.102096 8.651017 10.894674 31 6 0 -0.193595 8.942241 14.371023 32 1 0 4.213576 5.649986 0.389919 33 1 0 5.989125 8.831499 2.408607 34 1 0 0.850602 6.506693 4.674691 35 1 0 -0.454834 10.488580 4.698955 36 1 0 3.738285 8.328408 6.707343 37 1 0 0.478290 4.686887 9.339035 38 1 0 0.285169 5.404500 11.496202 39 1 0 -0.385027 6.373627 13.649979 40 1 0 0.859549 10.261547 12.294728 41 1 0 1.521815 9.280142 10.118991 42 1 0 5.338638 8.148610 4.802720 43 1 0 5.601554 6.395968 4.935128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200991 0.000000 3 F 5.966645 5.290480 0.000000 4 O 2.854466 4.936056 4.232107 0.000000 5 H 3.745013 5.109010 4.333841 0.977900 0.000000 6 N 7.611923 7.029588 4.033087 4.814728 4.103876 7 N 5.595910 6.010769 4.018022 2.742557 1.924272 8 N 5.649565 6.200025 2.980573 2.947870 2.506852 9 N 2.566346 5.584992 5.317318 4.210809 5.164204 10 N 9.356017 11.597957 12.224701 11.763598 12.729023 11 C 6.848336 6.524490 4.474559 4.012540 3.153009 12 C 6.916849 6.805719 3.011920 4.247656 3.755420 13 C 4.689763 6.146922 2.790626 2.416791 2.488863 14 C 3.361561 4.917209 2.991579 1.376442 1.906189 15 C 3.715051 3.693701 2.421497 2.487966 2.935733 16 C 3.599894 2.338396 3.604960 2.809807 3.156753 17 C 4.695686 1.342226 3.992589 4.137898 4.382080 18 C 5.603867 2.405559 3.562679 5.052256 5.334633 19 C 5.807701 3.582649 2.341821 4.867298 5.124421 20 C 5.119097 4.061769 1.350629 3.805147 4.063253 21 C 2.869023 4.863584 3.256423 2.400541 3.206589 22 C 1.742666 5.001759 4.671543 2.913128 3.869965 23 C 1.714717 5.983922 7.059603 4.523082 5.441083 24 C 2.543111 6.105998 6.639593 4.952186 5.916472 25 C 3.989784 7.096846 7.678202 6.408661 7.374821 26 C 4.706869 8.059162 9.024348 7.374213 8.331596 27 C 6.082051 9.111290 10.059338 8.708558 9.671152 28 C 6.767723 9.313569 9.930236 9.180098 10.146272 29 C 6.299608 8.505152 8.730556 8.433372 9.386104 30 C 4.982864 7.368785 7.522588 7.048310 8.000128 31 C 8.198843 10.559327 11.183014 10.608365 11.574141 32 H 7.360149 6.791907 5.438341 4.591509 3.647644 33 H 7.421965 7.288281 2.757651 4.939307 4.599969 34 H 3.023043 2.592366 4.481786 2.430645 2.781911 35 H 6.223093 2.674104 4.491862 6.022680 6.354230 36 H 3.735020 5.607330 3.046011 3.327530 4.058108 37 H 2.446597 6.580423 8.095891 5.294291 6.157838 38 H 4.434278 8.161783 9.376242 7.229182 8.159208 39 H 6.779644 9.923164 11.079830 9.500621 10.453336 40 H 7.123280 8.915052 8.858478 9.049716 9.981884 41 H 4.918318 6.873662 6.585824 6.600802 7.521221 42 H 5.276689 6.504897 2.261503 3.352536 3.523522 43 H 4.703505 6.975537 3.834485 2.600442 2.705157 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185734 6.622385 6.151585 0.000000 10 N 15.683309 14.239287 13.681917 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815111 15.415073 12 C 1.322300 2.200081 1.340816 7.197107 14.605384 13 C 3.609925 2.432666 1.452857 4.910628 12.367685 14 C 4.481514 2.872433 2.438884 3.779966 11.382650 15 C 4.929222 3.741280 3.288780 3.587615 10.943380 16 C 5.553515 4.228405 4.209028 3.992855 11.062749 17 C 6.158089 5.194246 5.153942 4.760741 11.236673 18 C 6.438813 5.870795 5.529521 5.005402 11.054926 19 C 5.688297 5.371808 4.760354 4.974343 11.293886 20 C 4.773334 4.274056 3.541533 4.482594 11.393595 21 C 5.782196 4.334906 3.762779 2.408299 9.953454 22 C 7.086916 5.395308 5.048080 1.301417 8.877357 23 C 9.194627 7.255796 7.183830 2.306760 7.768979 24 C 9.303118 7.567962 7.258057 1.376907 6.866136 25 C 10.630410 8.981435 8.587110 2.459074 5.390406 26 C 11.808292 10.040077 9.744803 3.736849 4.831879 27 C 13.042196 11.342397 10.981897 4.876311 3.509264 28 C 13.216859 11.692512 11.194054 5.074426 2.595252 29 C 12.183995 10.806027 10.209686 4.228680 3.510613 30 C 10.857537 9.432646 8.869858 2.845150 4.833406 31 C 14.575517 13.098801 12.564724 6.476458 1.159755 32 H 2.150321 2.100299 3.131170 8.566751 16.166475 33 H 2.149884 3.228152 2.129233 7.344516 14.527662 34 H 5.853199 4.203180 4.460213 4.106146 11.182334 35 H 7.479683 6.953246 6.611689 5.421489 10.748698 36 H 6.033217 4.881984 4.038736 2.569386 9.724387 37 H 10.054823 8.033804 8.076880 3.349518 7.731844 38 H 11.850964 9.952675 9.787221 4.090811 5.633324 39 H 13.952030 12.179347 11.880548 5.838952 3.490691 40 H 12.500486 11.281369 10.589217 4.861725 3.493136 41 H 10.081109 8.808339 8.150734 2.477878 5.650069 42 H 3.933008 3.307388 2.068199 4.962137 12.158557 43 H 4.154895 2.792875 2.084976 5.128221 12.475204 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057803 3.615142 1.517752 0.000000 15 C 4.665118 4.126084 2.690408 1.569576 0.000000 16 C 5.054343 5.045623 3.894916 2.590704 1.480374 17 C 5.792050 5.752524 4.993731 3.828187 2.452385 18 C 6.371372 5.898925 5.311702 4.372464 2.813406 19 C 5.845651 4.983857 4.515362 3.891364 2.431946 20 C 4.893557 3.915309 3.184488 2.685755 1.470508 21 C 5.480910 4.795793 2.598837 1.469956 1.583599 22 C 6.613141 6.179073 3.885572 2.621547 2.680583 23 C 8.507388 8.409096 6.088378 4.795003 4.887525 24 C 8.799010 8.383119 6.045439 4.836617 4.720231 25 C 10.198405 9.654526 7.327715 6.190906 5.948860 26 C 11.285725 10.871167 8.492767 7.334806 7.188442 27 C 12.577083 12.064239 9.701471 8.585641 8.356034 28 C 12.885310 12.174728 9.894705 8.853115 8.478006 29 C 11.953528 11.108879 8.921412 7.939129 7.463964 30 C 10.589490 9.805584 7.594220 6.569975 6.133678 31 C 14.281629 13.511543 11.255710 10.248154 9.833339 32 H 1.080193 3.135937 4.463112 4.874482 5.434478 33 H 3.149947 1.079563 2.877022 4.063631 4.431888 34 H 5.117942 5.456194 4.160519 2.759678 2.220106 35 H 7.433663 6.950222 6.347366 5.370231 3.804046 36 H 5.954832 4.895089 2.757275 2.179013 2.211791 37 H 9.280661 9.332882 7.031750 5.736356 5.864529 38 H 11.217913 10.982654 8.579414 7.389065 7.384382 39 H 13.429651 12.999803 10.607474 9.477847 9.305271 40 H 12.378378 11.390164 9.314903 8.419286 7.845109 41 H 9.912727 9.000472 6.897941 5.947635 5.404892 42 H 4.145196 2.666201 1.086451 2.176198 2.903671 43 H 3.903793 3.175361 1.093047 2.120814 3.559833 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770733 2.379687 1.349505 0.000000 20 C 2.440749 2.731049 2.351353 1.335195 0.000000 21 C 2.639735 3.731201 4.051670 3.634796 2.644963 22 C 3.101237 4.133163 4.636594 4.574343 3.861514 23 C 4.748676 5.587717 6.304099 6.610836 6.126782 24 C 4.820599 5.534781 5.942022 6.128609 5.730796 25 C 6.057942 6.586143 6.798601 7.010526 6.774638 26 C 7.172761 7.701333 8.023769 8.331778 8.101818 27 C 8.361926 8.778670 8.965369 9.276323 9.148145 28 C 8.594886 8.893696 8.852273 9.085057 9.063456 29 C 7.698782 7.957204 7.766878 7.897447 7.906127 30 C 6.390251 6.753552 6.663926 6.770641 6.674828 31 C 9.951861 10.174464 10.047373 10.284419 10.336615 32 H 5.584073 6.248944 6.956167 6.584517 5.737140 33 H 5.523374 6.140151 6.039600 4.948768 3.931289 34 H 1.082030 2.111659 3.398284 3.852576 3.429413 35 H 3.306665 2.186947 1.088400 2.159651 3.326932 36 H 3.479172 4.384177 4.366740 3.691850 2.712018 37 H 5.576874 6.360719 7.164730 7.577306 7.136771 38 H 7.271050 7.890263 8.394283 8.754669 8.444483 39 H 9.246303 9.672964 9.930932 10.292225 10.156016 40 H 8.159556 8.315214 7.938198 7.993745 8.096923 41 H 5.799163 6.123754 5.879553 5.861429 5.785046 42 H 4.303933 5.246191 5.267678 4.263362 2.959868 43 H 4.681604 5.881408 6.294675 5.548313 4.218425 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540012 1.475885 0.000000 26 C 6.093397 4.721550 3.030112 2.508630 1.400382 27 C 7.278539 5.973941 4.411368 3.779826 2.421907 28 C 7.449888 6.309357 5.210816 4.270904 2.795154 29 C 6.489519 5.520477 4.950542 3.764978 2.421746 30 C 5.130017 4.135593 3.768225 2.485830 1.399849 31 C 8.828072 7.727499 6.622267 5.706386 4.230651 32 H 6.306798 7.326948 9.050528 9.462734 10.891037 33 H 5.012070 6.463529 8.798371 8.610860 9.787097 34 H 2.964113 3.082731 4.318836 4.694236 6.024107 35 H 4.879183 5.269234 6.686441 6.235559 6.900079 36 H 1.085153 2.128072 4.478494 3.909080 4.945376 37 H 4.932031 3.482941 1.080072 2.210753 2.943494 38 H 6.288640 4.841099 2.739094 2.738036 2.162194 39 H 8.220135 6.866032 5.073354 4.653929 3.404737 40 H 6.950215 6.156213 5.889924 4.632596 3.404626 41 H 4.479535 3.740982 4.033409 2.677372 2.146821 42 H 2.758500 4.154249 6.488570 6.216928 7.366927 43 H 3.075841 4.110070 6.089243 6.142223 7.427005 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787701 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920408 13.238157 13.615092 12.733357 11.359462 33 H 11.057746 12.182160 12.177365 11.042200 9.794333 34 H 6.994753 8.256939 8.663564 7.911286 6.584038 35 H 8.078752 8.898780 8.693085 7.617496 6.647376 36 H 6.249351 7.317702 7.317624 6.245720 4.958559 37 H 2.924276 4.254501 5.284140 5.303615 4.303890 38 H 1.084380 2.131482 3.384946 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609844 9.729648 9.773454 8.703633 7.437244 43 H 8.496289 9.720384 9.999831 9.115111 7.800420 31 32 33 34 35 31 C 0.000000 32 H 15.024426 0.000000 33 H 13.466168 4.165298 0.000000 34 H 10.051920 5.513874 6.078181 0.000000 35 H 9.798383 7.985852 7.036776 4.190487 0.000000 36 H 8.635303 6.878205 4.878372 3.973542 5.126619 37 H 6.624226 9.745081 9.776397 5.020599 7.487370 38 H 4.583604 11.783131 11.263384 6.933077 8.520449 39 H 2.674758 14.053470 13.154444 9.060921 9.851830 40 H 2.675944 13.200018 11.229113 8.494939 7.711999 41 H 4.597454 10.727463 8.922340 6.146784 5.894426 42 H 11.080969 5.194392 2.573179 4.780664 6.249043 43 H 11.362366 4.810603 3.530628 4.759373 7.313350 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588354 2.281586 0.000000 39 H 8.308012 4.708997 2.455021 0.000000 40 H 6.575943 6.321259 4.955649 4.301348 0.000000 41 H 4.178263 4.774439 4.294951 4.954973 2.477011 42 H 2.494202 7.495643 8.824420 10.685733 8.980920 43 H 3.216650 6.968729 8.502626 10.572998 9.570424 41 42 43 41 H 0.000000 42 H 6.641629 0.000000 43 H 7.199664 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248752 0.0642520 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8920631661 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8579460627 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000022 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1312. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1874 1312. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1312. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2432 2008. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001539 -0.000000383 0.000000239 2 9 -0.000000103 -0.000002244 -0.000000101 3 9 -0.000001074 0.000001018 -0.000000199 4 8 0.000001473 0.000000712 -0.000000066 5 1 0.000001456 0.000000615 0.000000186 6 7 0.000000498 0.000001825 0.000000145 7 7 0.000000839 0.000001252 0.000000087 8 7 0.000000572 0.000001851 -0.000000024 9 7 -0.000000173 0.000000129 -0.000000199 10 7 -0.000001452 -0.000001409 -0.000000104 11 6 0.000000966 0.000001350 0.000000199 12 6 0.000000068 0.000001906 -0.000000052 13 6 0.000000233 0.000001794 0.000000233 14 6 0.000000369 0.000000657 0.000000264 15 6 0.000000008 -0.000000101 0.000000104 16 6 -0.000000223 -0.000000781 -0.000000243 17 6 -0.000000387 -0.000001394 -0.000000047 18 6 -0.000001329 -0.000001210 -0.000000107 19 6 -0.000002252 -0.000000312 -0.000000134 20 6 -0.000001075 0.000000202 0.000000070 21 6 0.000000283 0.000000649 0.000000016 22 6 0.000000332 0.000000179 0.000000104 23 6 0.000001288 -0.000000706 -0.000000036 24 6 0.000000598 -0.000000508 0.000000011 25 6 0.000000009 -0.000000635 -0.000000021 26 6 0.000000538 -0.000001048 0.000000055 27 6 0.000000121 -0.000001036 -0.000000003 28 6 -0.000000720 -0.000001059 -0.000000067 29 6 -0.000001224 -0.000000717 0.000000012 30 6 -0.000000859 -0.000000457 -0.000000061 31 6 -0.000001078 -0.000001279 -0.000000347 32 1 0.000001472 0.000001094 0.000000154 33 1 -0.000000667 0.000002209 0.000000087 34 1 0.000000816 -0.000000999 0.000000028 35 1 -0.000001715 -0.000001930 -0.000000236 36 1 -0.000000423 0.000000982 0.000000024 37 1 0.000001849 -0.000001010 0.000000107 38 1 0.000001293 -0.000001052 0.000000007 39 1 0.000000579 -0.000001392 -0.000000082 40 1 -0.000001882 -0.000000675 -0.000000163 41 1 -0.000001148 -0.000000291 -0.000000088 42 1 -0.000000280 0.000002043 0.000000098 43 1 0.000000862 0.000002162 0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002252 RMS 0.000000917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000406 RMS 0.000000094 Search for a local minimum. Step number 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 32 33 44 129 DE= -3.50D-11 DEPred=-3.53D-11 R= 9.91D-01 Trust test= 9.91D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00197 0.00258 0.00335 0.00544 0.00945 Eigenvalues --- 0.01174 0.01310 0.01488 0.01636 0.01810 Eigenvalues --- 0.01857 0.01891 0.01970 0.02041 0.02074 Eigenvalues --- 0.02103 0.02148 0.02154 0.02171 0.02178 Eigenvalues --- 0.02209 0.02216 0.02259 0.02281 0.02434 Eigenvalues --- 0.02441 0.02522 0.02592 0.02598 0.02704 Eigenvalues --- 0.02941 0.03575 0.04304 0.05106 0.05447 Eigenvalues --- 0.05736 0.05803 0.06627 0.06838 0.07304 Eigenvalues --- 0.07365 0.08192 0.09196 0.10115 0.11939 Eigenvalues --- 0.12730 0.13963 0.15510 0.15787 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16597 0.17455 0.18469 0.19353 0.20468 Eigenvalues --- 0.21941 0.22229 0.22859 0.23082 0.23794 Eigenvalues --- 0.23868 0.24201 0.24481 0.24800 0.25015 Eigenvalues --- 0.25111 0.25211 0.25938 0.26986 0.27624 Eigenvalues --- 0.29559 0.29997 0.30620 0.30996 0.32133 Eigenvalues --- 0.33038 0.33349 0.34392 0.34778 0.34992 Eigenvalues --- 0.35090 0.35287 0.35317 0.35379 0.35431 Eigenvalues --- 0.35447 0.35474 0.35569 0.35694 0.35789 Eigenvalues --- 0.36151 0.36169 0.36555 0.40318 0.42272 Eigenvalues --- 0.42539 0.43029 0.43971 0.45842 0.46581 Eigenvalues --- 0.46619 0.47998 0.48121 0.49029 0.49697 Eigenvalues --- 0.50527 0.50699 0.51438 0.52291 0.53785 Eigenvalues --- 0.54194 0.56287 0.56669 0.58178 0.60094 Eigenvalues --- 0.64038 0.67761 1.28460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-1.50628031D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34478 0.65522 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001440 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 -0.00000 0.00000 3.29316 R2 3.24035 -0.00000 -0.00000 0.00000 -0.00000 3.24035 R3 2.53644 -0.00000 0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 0.00000 -0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 -0.00000 -0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 -0.00000 -0.00000 0.00000 0.00000 2.60110 R7 2.55982 0.00000 0.00000 -0.00000 0.00000 2.55982 R8 2.49879 -0.00000 0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 0.00000 -0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 -0.00000 0.00000 0.00000 2.49655 R11 2.53378 0.00000 -0.00000 0.00000 -0.00000 2.53378 R12 2.74550 0.00000 0.00000 -0.00000 0.00000 2.74550 R13 2.45932 -0.00000 -0.00000 0.00000 -0.00000 2.45932 R14 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R15 2.19162 0.00000 -0.00000 0.00000 0.00000 2.19162 R16 2.04127 -0.00000 0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 -0.00000 -0.00000 0.00000 0.00000 2.04008 R18 2.86814 0.00000 0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 0.00000 0.00000 -0.00000 0.00000 2.06556 R21 2.96607 -0.00000 -0.00000 0.00000 -0.00000 2.96607 R22 2.77781 -0.00000 0.00000 0.00000 0.00000 2.77782 R23 2.79750 0.00000 0.00000 -0.00000 0.00000 2.79750 R24 2.77886 0.00000 -0.00000 0.00000 0.00000 2.77886 R25 2.99257 -0.00000 0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 -0.00000 -0.00000 0.00000 -0.00000 2.54414 R27 2.04474 0.00000 -0.00000 0.00000 0.00000 2.04474 R28 2.73954 -0.00000 0.00000 -0.00000 0.00000 2.73954 R29 2.55019 -0.00000 -0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 -0.00000 -0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 0.00000 0.00000 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0.00091 -0.00000 -0.00000 0.00000 -0.00000 0.00091 D110 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D111 -3.13895 -0.00000 -0.00000 0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 0.00000 -0.00000 0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.422227D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695302 5.257315 7.294694 2 9 0 -1.100826 8.022652 3.891034 3 9 0 3.912770 9.708380 3.997456 4 8 0 3.114908 5.640131 4.848030 5 1 0 3.295265 5.419608 3.912547 6 7 0 5.250514 7.453939 0.932550 7 7 0 4.383823 6.031080 2.448317 8 7 0 4.972031 7.081510 3.069415 9 7 0 2.056588 7.510313 8.469261 10 7 0 -0.504598 9.396280 15.391883 11 6 0 4.574695 6.304219 1.169916 12 6 0 5.477685 7.916549 2.150279 13 6 0 4.954539 7.172639 4.519306 14 6 0 3.552132 6.930096 5.046565 15 6 0 2.440550 8.033164 4.940784 16 6 0 1.079868 7.561366 4.598057 17 6 0 0.133630 8.438806 4.214307 18 6 0 0.374056 9.858605 4.381660 19 6 0 1.662487 10.257965 4.341420 20 6 0 2.679066 9.399444 4.452131 21 6 0 3.098851 7.552775 6.298595 22 6 0 2.318453 6.883478 7.359220 23 6 0 1.041590 5.476939 8.864624 24 6 0 1.332574 6.725913 9.338970 25 6 0 0.939176 7.282749 10.647942 26 6 0 0.403040 6.470694 11.655014 27 6 0 0.027881 7.009353 12.875144 28 6 0 0.191220 8.379808 13.107599 29 6 0 0.732456 9.200515 12.112283 30 6 0 1.102103 8.651016 10.894672 31 6 0 -0.193602 8.942250 14.371015 32 1 0 4.213555 5.650017 0.389906 33 1 0 5.989168 8.831483 2.408614 34 1 0 0.850602 6.506685 4.674700 35 1 0 -0.454837 10.488571 4.698981 36 1 0 3.738290 8.328404 6.707342 37 1 0 0.478308 4.686879 9.339043 38 1 0 0.285150 5.404506 11.496197 39 1 0 -0.385050 6.373637 13.649970 40 1 0 0.859562 10.261548 12.294726 41 1 0 1.521831 9.280139 10.118992 42 1 0 5.338637 8.148611 4.802719 43 1 0 5.601556 6.395968 4.935121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200992 0.000000 3 F 5.966650 5.290477 0.000000 4 O 2.854469 4.936058 4.232105 0.000000 5 H 3.745015 5.109003 4.333830 0.977900 0.000000 6 N 7.611936 7.029621 4.033077 4.814738 4.103887 7 N 5.595911 6.010754 4.017991 2.742555 1.924273 8 N 5.649568 6.200032 2.980560 2.947873 2.506857 9 N 2.566346 5.584972 5.317325 4.210811 5.164204 10 N 9.356017 11.597925 12.224709 11.763601 12.729023 11 C 6.848344 6.524494 4.474532 4.012545 3.153015 12 C 6.916860 6.805754 3.011923 4.247665 3.755431 13 C 4.689761 6.146925 2.790625 2.416792 2.488868 14 C 3.361562 4.917210 2.991579 1.376442 1.906188 15 C 3.715053 3.693701 2.421497 2.487966 2.935726 16 C 3.599897 2.338396 3.604958 2.809808 3.156744 17 C 4.695688 1.342226 3.992587 4.137899 4.382072 18 C 5.603867 2.405559 3.562679 5.052257 5.334625 19 C 5.807702 3.582648 2.341822 4.867296 5.124411 20 C 5.119100 4.061769 1.350629 3.805146 4.063244 21 C 2.869024 4.863581 3.256430 2.400543 3.206588 22 C 1.742666 5.001750 4.671550 2.913130 3.869965 23 C 1.714717 5.983912 7.059610 4.523085 5.441084 24 C 2.543111 6.105978 6.639600 4.952189 5.916473 25 C 3.989784 7.096821 7.678210 6.408664 7.374821 26 C 4.706869 8.059130 9.024356 7.374217 8.331598 27 C 6.082051 9.111256 10.059346 8.708562 9.671154 28 C 6.767724 9.313539 9.930244 9.180101 10.146273 29 C 6.299608 8.505129 8.730564 8.433373 9.386102 30 C 4.982864 7.368764 7.522597 7.048311 8.000127 31 C 8.198843 10.559296 11.183022 10.608368 11.574141 32 H 7.360156 6.791902 5.438308 4.591513 3.647649 33 H 7.421977 7.288332 2.757679 4.939317 4.599981 34 H 3.023046 2.592366 4.481783 2.430646 2.781904 35 H 6.223091 2.674105 4.491863 6.022680 6.354221 36 H 3.735019 5.607328 3.046024 3.327530 4.058108 37 H 2.446597 6.580415 8.095897 5.294294 6.157840 38 H 4.434278 8.161748 9.376250 7.229188 8.159213 39 H 6.779644 9.923126 11.079837 9.500625 10.453339 40 H 7.123281 8.915033 8.858486 9.049716 9.981881 41 H 4.918319 6.873650 6.585832 6.600802 7.521218 42 H 5.276686 6.504899 2.261509 3.352536 3.523525 43 H 4.703502 6.975539 3.834486 2.600441 2.705165 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185741 6.622379 6.151586 0.000000 10 N 15.683313 14.239281 13.681916 7.618349 0.000000 11 C 1.354596 1.321116 2.090491 7.815111 15.415070 12 C 1.322300 2.200080 1.340816 7.197115 14.605389 13 C 3.609924 2.432667 1.452858 4.910629 12.367686 14 C 4.481521 2.872426 2.438885 3.779967 11.382650 15 C 4.929234 3.741262 3.288779 3.587610 10.943374 16 C 5.553537 4.228389 4.209031 3.992844 11.062735 17 C 6.158116 5.194228 5.153946 4.760724 11.236649 18 C 6.438836 5.870774 5.529523 5.005385 11.054899 19 C 5.688312 5.371784 4.760352 4.974332 11.293869 20 C 4.773341 4.274031 3.541527 4.482592 11.393590 21 C 5.782203 4.334899 3.762778 2.408299 9.953453 22 C 7.086924 5.395303 5.048081 1.301417 8.877357 23 C 9.194638 7.255796 7.183833 2.306760 7.768980 24 C 9.303127 7.567959 7.258059 1.376907 6.866136 25 C 10.630418 8.981431 8.587111 2.459074 5.390406 26 C 11.808302 10.040077 9.744808 3.736850 4.831879 27 C 13.042204 11.342396 10.981900 4.876312 3.509264 28 C 13.216864 11.692507 11.194055 5.074426 2.595252 29 C 12.183998 10.806018 10.209684 4.228679 3.510612 30 C 10.857541 9.432638 8.869856 2.845148 4.833406 31 C 14.575521 13.098796 12.564724 6.476458 1.159756 32 H 2.150321 2.100299 3.131170 8.566748 16.166470 33 H 2.149884 3.228152 2.129233 7.344530 14.527672 34 H 5.853222 4.203169 4.460218 4.106137 11.182322 35 H 7.479707 6.953225 6.611691 5.421465 10.748661 36 H 6.033219 4.881977 4.038734 2.569388 9.724387 37 H 10.054835 8.033805 8.076883 3.349518 7.731845 38 H 11.850977 9.952679 9.787229 4.090814 5.633324 39 H 13.952040 12.179348 11.880553 5.838953 3.490691 40 H 12.500487 11.281358 10.589212 4.861723 3.493136 41 H 10.081111 8.808327 8.150729 2.477875 5.650069 42 H 3.933007 3.307387 2.068199 4.962136 12.158555 43 H 4.154890 2.792886 2.084977 5.128226 12.475209 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480927 2.537593 0.000000 14 C 4.057803 3.615151 1.517752 0.000000 15 C 4.665112 4.126101 2.690406 1.569575 0.000000 16 C 5.054343 5.045648 3.894917 2.590705 1.480375 17 C 5.792049 5.752556 4.993733 3.828187 2.452385 18 C 6.371367 5.898955 5.311702 4.372463 2.813406 19 C 5.845639 4.983881 4.515361 3.891362 2.431945 20 C 4.893543 3.915325 3.184486 2.685754 1.470508 21 C 5.480909 4.795802 2.598836 1.469956 1.583599 22 C 6.613142 6.179082 3.885572 2.621547 2.680582 23 C 8.507394 8.409106 6.088378 4.795004 4.887524 24 C 8.799012 8.383128 6.045440 4.836617 4.720228 25 C 10.198406 9.654535 7.327716 6.190906 5.948856 26 C 11.285729 10.871177 8.492772 7.334809 7.188437 27 C 12.577086 12.064249 9.701476 8.585643 8.356029 28 C 12.885309 12.174735 9.894707 8.853115 8.478001 29 C 11.953524 11.108884 8.921410 7.939128 7.463959 30 C 10.589487 9.805589 7.594218 6.569974 6.133674 31 C 14.281627 13.511549 11.255711 10.248154 9.833333 32 H 1.080193 3.135937 4.463113 4.874480 5.434467 33 H 3.149947 1.079563 2.877020 4.063644 4.431917 34 H 5.117946 5.456218 4.160521 2.759679 2.220107 35 H 7.433659 6.950252 6.347364 5.370229 3.804045 36 H 5.954829 4.895094 2.757272 2.179013 2.211792 37 H 9.280669 9.332892 7.031750 5.736357 5.864529 38 H 11.217921 10.982666 8.579422 7.389069 7.384377 39 H 13.429655 12.999813 10.607480 9.477849 9.305265 40 H 12.378371 11.390166 9.314899 8.419284 7.845105 41 H 9.912721 9.000475 6.897935 5.947633 5.404889 42 H 4.145195 2.666201 1.086451 2.176198 2.903670 43 H 3.903797 3.175352 1.093047 2.120813 3.559832 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770731 2.379685 1.349504 0.000000 20 C 2.440749 2.731049 2.351354 1.335195 0.000000 21 C 2.639734 3.731199 4.051667 3.634794 2.644965 22 C 3.101233 4.133155 4.636586 4.574338 3.861515 23 C 4.748673 5.587709 6.304091 6.610831 6.126783 24 C 4.820590 5.534766 5.942006 6.128600 5.730794 25 C 6.057930 6.586123 6.798580 7.010513 6.774636 26 C 7.172747 7.701308 8.023743 8.331763 8.101814 27 C 8.361911 8.778645 8.965341 9.276306 9.148140 28 C 8.594873 8.893673 8.852247 9.085042 9.063452 29 C 7.698772 7.957186 7.766857 7.897434 7.906124 30 C 6.390242 6.753536 6.663907 6.770630 6.674826 31 C 9.951847 10.174441 10.047346 10.284403 10.336610 32 H 5.584065 6.248934 6.956153 6.584496 5.737119 33 H 5.523412 6.140200 6.039650 4.948814 3.931325 34 H 1.082030 2.111659 3.398284 3.852575 3.429413 35 H 3.306665 2.186947 1.088400 2.159651 3.326932 36 H 3.479172 4.384175 4.366737 3.691849 2.712022 37 H 5.576872 6.360713 7.164724 7.577303 7.136773 38 H 7.271035 7.890237 8.394257 8.754653 8.444479 39 H 9.246286 9.672935 9.930903 10.292206 10.156011 40 H 8.159548 8.315199 7.938180 7.993733 8.096920 41 H 5.799158 6.123744 5.879540 5.861421 5.785045 42 H 4.303935 5.246193 5.267678 4.263361 2.959868 43 H 4.681605 5.881409 6.294675 5.548312 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540012 1.475885 0.000000 26 C 6.093399 4.721550 3.030111 2.508631 1.400382 27 C 7.278540 5.973941 4.411368 3.779826 2.421907 28 C 7.449888 6.309356 5.210817 4.270904 2.795154 29 C 6.489518 5.520476 4.950543 3.764979 2.421746 30 C 5.130015 4.135592 3.768226 2.485830 1.399849 31 C 8.828072 7.727498 6.622268 5.706386 4.230651 32 H 6.306794 7.326948 9.050533 9.462734 10.891036 33 H 5.012084 6.463542 8.798384 8.610873 9.787110 34 H 2.964112 3.082727 4.318832 4.694227 6.024096 35 H 4.879176 5.269222 6.686429 6.235537 6.900050 36 H 1.085153 2.128073 4.478494 3.909081 4.945378 37 H 4.932031 3.482941 1.080072 2.210753 2.943494 38 H 6.288643 4.841100 2.739092 2.738036 2.162194 39 H 8.220136 6.866032 5.073353 4.653929 3.404737 40 H 6.950212 6.156211 5.889925 4.632596 3.404626 41 H 4.479532 3.740980 4.033411 2.677372 2.146821 42 H 2.758498 4.154247 6.488568 6.216927 7.366926 43 H 3.075841 4.110071 6.089244 6.142227 7.427010 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412595 2.787701 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920410 13.238157 13.615088 12.733350 11.359456 33 H 11.057760 12.182173 12.177376 11.042210 9.794343 34 H 6.994739 8.256925 8.663553 7.911278 6.584030 35 H 8.078717 8.898742 8.693050 7.617467 6.647350 36 H 6.249354 7.317705 7.317625 6.245719 4.958558 37 H 2.924275 4.254501 5.284142 5.303618 4.303892 38 H 1.084380 2.131482 3.384946 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609847 9.729649 9.773453 8.703628 7.437239 43 H 8.496299 9.720393 9.999837 9.115112 7.800421 31 32 33 34 35 31 C 0.000000 32 H 15.024421 0.000000 33 H 13.466178 4.165298 0.000000 34 H 10.051908 5.513873 6.078214 0.000000 35 H 9.798346 7.985838 7.036826 4.190486 0.000000 36 H 8.635304 6.878199 4.878381 3.973542 5.126612 37 H 6.624227 9.745089 9.776409 5.020597 7.487360 38 H 4.583603 11.783137 11.263399 6.933062 8.520413 39 H 2.674758 14.053472 13.154457 9.060905 9.851789 40 H 2.675944 13.200008 11.229121 8.494932 7.711973 41 H 4.597454 10.727454 8.922350 6.146780 5.894408 42 H 11.080967 5.194391 2.573178 4.780666 6.249041 43 H 11.362372 4.810610 3.530612 4.759374 7.313348 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588360 2.281580 0.000000 39 H 8.308016 4.708995 2.455020 0.000000 40 H 6.575940 6.321262 4.955649 4.301348 0.000000 41 H 4.178259 4.774442 4.294951 4.954973 2.477011 42 H 2.494198 7.495640 8.824425 10.685737 8.980912 43 H 3.216649 6.968729 8.502639 10.573010 9.570423 41 42 43 41 H 0.000000 42 H 6.641620 0.000000 43 H 7.199660 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248756 0.0642520 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8923726365 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8582555227 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000025 -0.000019 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1791. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1918 75. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1791. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 3405 2647. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001442 -0.000000293 0.000000056 2 9 -0.000000301 -0.000002292 -0.000000201 3 9 -0.000001401 0.000001023 0.000000073 4 8 0.000001383 0.000000669 0.000000083 5 1 0.000001545 0.000000591 0.000000152 6 7 0.000000194 0.000001994 -0.000000109 7 7 0.000001577 0.000001239 0.000000208 8 7 0.000000450 0.000001709 -0.000000003 9 7 0.000000067 -0.000000057 0.000000024 10 7 -0.000001459 -0.000001440 -0.000000204 11 6 0.000001003 0.000001191 0.000000286 12 6 -0.000000286 0.000001913 0.000000311 13 6 0.000000313 0.000001777 0.000000006 14 6 0.000000391 0.000000824 0.000000149 15 6 -0.000000237 0.000000230 -0.000000193 16 6 0.000000155 -0.000000833 0.000000040 17 6 -0.000000368 -0.000001531 -0.000000007 18 6 -0.000001458 -0.000001328 -0.000000245 19 6 -0.000001536 -0.000000278 -0.000000158 20 6 -0.000001072 0.000000028 0.000000032 21 6 0.000000154 0.000000585 0.000000086 22 6 0.000000390 0.000000163 0.000000013 23 6 0.000001291 -0.000000611 -0.000000003 24 6 0.000000535 -0.000000435 0.000000069 25 6 0.000000064 -0.000000655 -0.000000003 26 6 0.000000655 -0.000000969 -0.000000063 27 6 0.000000207 -0.000001241 -0.000000033 28 6 -0.000000691 -0.000001107 -0.000000185 29 6 -0.000001218 -0.000000636 -0.000000200 30 6 -0.000000890 -0.000000585 -0.000000122 31 6 -0.000001178 -0.000001114 0.000000087 32 1 0.000001541 0.000001048 0.000000100 33 1 -0.000000764 0.000002384 0.000000052 34 1 0.000000787 -0.000000907 0.000000006 35 1 -0.000001879 -0.000001791 -0.000000240 36 1 -0.000000491 0.000000969 0.000000006 37 1 0.000001814 -0.000001010 0.000000076 38 1 0.000001330 -0.000001048 0.000000050 39 1 0.000000609 -0.000001408 0.000000002 40 1 -0.000001963 -0.000000611 -0.000000152 41 1 -0.000001239 -0.000000276 -0.000000100 42 1 -0.000000307 0.000001951 0.000000080 43 1 0.000000843 0.000002166 0.000000175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002384 RMS 0.000000925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000517 RMS 0.000000108 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 33 44 130 DE= 1.55D-11 DEPred=-4.42D-11 R=-3.50D-01 Trust test=-3.50D-01 RLast= 8.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00195 0.00301 0.00381 0.00541 0.00933 Eigenvalues --- 0.01165 0.01314 0.01500 0.01635 0.01810 Eigenvalues --- 0.01853 0.01902 0.01967 0.02036 0.02065 Eigenvalues --- 0.02103 0.02149 0.02152 0.02166 0.02174 Eigenvalues --- 0.02207 0.02216 0.02254 0.02281 0.02424 Eigenvalues --- 0.02446 0.02527 0.02593 0.02602 0.02696 Eigenvalues --- 0.02955 0.03561 0.04303 0.05109 0.05520 Eigenvalues --- 0.05736 0.05797 0.06622 0.06828 0.07309 Eigenvalues --- 0.07365 0.08199 0.09200 0.10056 0.12056 Eigenvalues --- 0.12790 0.14171 0.15525 0.15784 0.15872 Eigenvalues --- 0.15924 0.15975 0.16002 0.16008 0.16126 Eigenvalues --- 0.16577 0.17414 0.18614 0.19338 0.20441 Eigenvalues --- 0.21975 0.22350 0.22890 0.23325 0.23789 Eigenvalues --- 0.23903 0.24222 0.24471 0.24781 0.25035 Eigenvalues --- 0.25119 0.25201 0.25940 0.26892 0.27826 Eigenvalues --- 0.29627 0.29930 0.30727 0.31045 0.32108 Eigenvalues --- 0.33176 0.34017 0.34386 0.34881 0.34996 Eigenvalues --- 0.35077 0.35283 0.35316 0.35390 0.35432 Eigenvalues --- 0.35449 0.35485 0.35574 0.35727 0.35829 Eigenvalues --- 0.36166 0.36263 0.36736 0.40306 0.42263 Eigenvalues --- 0.42537 0.43577 0.44063 0.45848 0.46558 Eigenvalues --- 0.46605 0.48035 0.48072 0.49026 0.49545 Eigenvalues --- 0.50512 0.50697 0.51560 0.52278 0.53766 Eigenvalues --- 0.54222 0.56315 0.56694 0.58142 0.60181 Eigenvalues --- 0.64051 0.68844 1.28492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-2.47510312D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42486 0.57514 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001207 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 -0.00000 0.00000 0.00000 3.29316 R2 3.24035 0.00000 0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 -0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 -0.00000 -0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 0.00000 -0.00000 0.00000 0.00000 2.55982 R8 2.49879 0.00000 0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 -0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 -0.00000 -0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 -0.00000 0.00000 -0.00000 0.00000 2.53378 R12 2.74550 -0.00000 -0.00000 0.00000 -0.00000 2.74550 R13 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 -0.00000 -0.00000 0.00000 -0.00000 2.60198 R15 2.19162 -0.00000 -0.00000 0.00000 -0.00000 2.19162 R16 2.04127 0.00000 0.00000 0.00000 0.00000 2.04127 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 -0.00000 0.00000 0.00000 0.00000 2.86814 R19 2.05309 -0.00000 -0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 0.00000 -0.00000 0.00000 0.00000 2.06556 R21 2.96607 -0.00000 0.00000 0.00000 0.00000 2.96607 R22 2.77782 -0.00000 -0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 -0.00000 -0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 -0.00000 -0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 0.00000 0.00000 0.00000 0.00000 2.99257 R26 2.54414 0.00000 0.00000 -0.00000 0.00000 2.54414 R27 2.04474 -0.00000 -0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 0.00000 -0.00000 -0.00000 -0.00000 2.73954 R29 2.55019 0.00000 0.00000 0.00000 0.00000 2.55019 R30 2.05678 0.00000 0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 -0.00000 0.00000 0.00000 0.00000 2.52315 R32 2.79137 0.00000 -0.00000 0.00000 0.00000 2.79137 R33 2.05064 -0.00000 0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 0.00000 -0.00000 0.00000 0.00000 2.58389 R35 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R36 2.78902 -0.00000 -0.00000 0.00000 -0.00000 2.78902 R37 2.64634 -0.00000 -0.00000 0.00000 -0.00000 2.64634 R38 2.64533 -0.00000 -0.00000 0.00000 0.00000 2.64533 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 R41 2.64485 0.00000 0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 0.00000 0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 0.00000 0.00000 -0.00000 0.00000 2.64369 R44 2.71270 0.00000 0.00000 -0.00000 0.00000 2.71270 R45 2.61928 0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.55370 -0.00000 -0.00000 0.00000 0.00000 1.55370 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86579 A3 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00186 D109 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D110 3.14149 0.00000 -0.00000 0.00000 0.00000 3.14149 D111 -3.13895 0.00000 0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 -0.00000 0.00000 0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000001 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=-3.896194D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695285 5.257321 7.294689 2 9 0 -1.100820 8.022653 3.891006 3 9 0 3.912776 9.708384 3.997470 4 8 0 3.114904 5.640133 4.848030 5 1 0 3.295269 5.419607 3.912549 6 7 0 5.250511 7.453938 0.932554 7 7 0 4.383838 6.031070 2.448324 8 7 0 4.972033 7.081508 3.069420 9 7 0 2.056581 7.510315 8.469260 10 7 0 -0.504574 9.396270 15.391897 11 6 0 4.574706 6.304210 1.169922 12 6 0 5.477676 7.916552 2.150283 13 6 0 4.954537 7.172639 4.519311 14 6 0 3.552129 6.930098 5.046567 15 6 0 2.440548 8.033167 4.940783 16 6 0 1.079869 7.561369 4.598048 17 6 0 0.133633 8.438807 4.214289 18 6 0 0.374057 9.858607 4.381639 19 6 0 1.662489 10.257968 4.341411 20 6 0 2.679066 9.399448 4.452132 21 6 0 3.098844 7.552776 6.298595 22 6 0 2.318443 6.883481 7.359218 23 6 0 1.041575 5.476944 8.864620 24 6 0 1.332564 6.725916 9.338968 25 6 0 0.939172 7.282750 10.647943 26 6 0 0.403047 6.470692 11.655018 27 6 0 0.027895 7.009348 12.875151 28 6 0 0.191230 8.379804 13.107606 29 6 0 0.732454 9.200514 12.112287 30 6 0 1.102095 8.651018 10.894673 31 6 0 -0.193585 8.942243 14.371026 32 1 0 4.213575 5.650001 0.389914 33 1 0 5.989147 8.831493 2.408616 34 1 0 0.850602 6.506688 4.674692 35 1 0 -0.454839 10.488573 4.698951 36 1 0 3.738284 8.328404 6.707344 37 1 0 0.478290 4.686886 9.339039 38 1 0 0.285162 5.404503 11.496201 39 1 0 -0.385027 6.373630 13.649980 40 1 0 0.859558 10.261547 12.294730 41 1 0 1.521816 9.280142 10.118990 42 1 0 5.338635 8.148611 4.802724 43 1 0 5.601553 6.395968 4.935128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200993 0.000000 3 F 5.966648 5.290479 0.000000 4 O 2.854471 4.936054 4.232106 0.000000 5 H 3.745018 5.109003 4.333836 0.977900 0.000000 6 N 7.611933 7.029600 4.033085 4.814733 4.103881 7 N 5.595914 6.010757 4.018008 2.742556 1.924272 8 N 5.649569 6.200024 2.980567 2.947871 2.506854 9 N 2.566346 5.584987 5.317318 4.210812 5.164206 10 N 9.356017 11.597966 12.224703 11.763601 12.729025 11 C 6.848344 6.524488 4.474548 4.012543 3.153012 12 C 6.916857 6.805732 3.011923 4.247660 3.755425 13 C 4.689764 6.146921 2.790625 2.416791 2.488866 14 C 3.361563 4.917208 2.991579 1.376442 1.906189 15 C 3.715053 3.693701 2.421497 2.487966 2.935730 16 C 3.599896 2.338396 3.604959 2.809806 3.156747 17 C 4.695688 1.342226 3.992588 4.137896 4.382073 18 C 5.603868 2.405558 3.562679 5.052255 5.334627 19 C 5.807702 3.582649 2.341822 4.867297 5.124415 20 C 5.119099 4.061769 1.350629 3.805146 4.063248 21 C 2.869024 4.863584 3.256426 2.400542 3.206589 22 C 1.742666 5.001756 4.671544 2.913131 3.869967 23 C 1.714717 5.983922 7.059605 4.523087 5.441087 24 C 2.543111 6.105995 6.639594 4.952190 5.916475 25 C 3.989784 7.096846 7.678203 6.408665 7.374823 26 C 4.706869 8.059161 9.024350 7.374217 8.331599 27 C 6.082051 9.111292 10.059340 8.708562 9.671155 28 C 6.767723 9.313574 9.930237 9.180101 10.146275 29 C 6.299608 8.505158 8.730557 8.433375 9.386105 30 C 4.982864 7.368787 7.522590 7.048313 8.000130 31 C 8.198843 10.559334 11.183015 10.608368 11.574143 32 H 7.360157 6.791901 5.438328 4.591511 3.647647 33 H 7.421972 7.288301 2.757665 4.939311 4.599974 34 H 3.023044 2.592366 4.481785 2.430644 2.781906 35 H 6.223093 2.674103 4.491863 6.022679 6.354223 36 H 3.735020 5.607332 3.046015 3.327530 4.058108 37 H 2.446597 6.580425 8.095894 5.294296 6.157844 38 H 4.434277 8.161780 9.376244 7.229187 8.159213 39 H 6.779644 9.923166 11.079831 9.500625 10.453340 40 H 7.123281 8.915060 8.858479 9.049718 9.981885 41 H 4.918319 6.873666 6.585825 6.600805 7.521222 42 H 5.276689 6.504897 2.261505 3.352535 3.523524 43 H 4.703506 6.975536 3.834485 2.600441 2.705161 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185738 6.622383 6.151586 0.000000 10 N 15.683311 14.239284 13.681914 7.618349 0.000000 11 C 1.354596 1.321116 2.090491 7.815112 15.415073 12 C 1.322300 2.200080 1.340816 7.197111 14.605384 13 C 3.609925 2.432666 1.452858 4.910628 12.367681 14 C 4.481519 2.872430 2.438885 3.779966 11.382649 15 C 4.929228 3.741272 3.288780 3.587612 10.943381 16 C 5.553525 4.228397 4.209028 3.992851 11.062753 17 C 6.158100 5.194235 5.153941 4.760736 11.236679 18 C 6.438821 5.870782 5.529519 5.005397 11.054932 19 C 5.688303 5.371796 4.760352 4.974339 11.293889 20 C 4.773338 4.274045 3.541530 4.482592 11.393596 21 C 5.782200 4.334903 3.762778 2.408299 9.953453 22 C 7.086921 5.395307 5.048081 1.301417 8.877357 23 C 9.194635 7.255799 7.183834 2.306760 7.768979 24 C 9.303124 7.567962 7.258058 1.376907 6.866135 25 C 10.630415 8.981435 8.587111 2.459074 5.390406 26 C 11.808298 10.040078 9.744804 3.736849 4.831878 27 C 13.042201 11.342398 10.981897 4.876311 3.509264 28 C 13.216862 11.692510 11.194053 5.074426 2.595252 29 C 12.183997 10.806024 10.209684 4.228679 3.510613 30 C 10.857539 9.432644 8.869857 2.845149 4.833406 31 C 14.575519 13.098799 12.564722 6.476457 1.159756 32 H 2.150321 2.100299 3.131170 8.566751 16.166476 33 H 2.149884 3.228152 2.129233 7.344522 14.527662 34 H 5.853210 4.203175 4.460214 4.106142 11.182338 35 H 7.479691 6.953233 6.611687 5.421483 10.748706 36 H 6.033218 4.881980 4.038734 2.569386 9.724384 37 H 10.054832 8.033809 8.076884 3.349518 7.731845 38 H 11.850971 9.952678 9.787223 4.090812 5.633324 39 H 13.952035 12.179348 11.880549 5.838952 3.490690 40 H 12.500487 11.281365 10.589213 4.861724 3.493137 41 H 10.081111 8.808335 8.150732 2.477877 5.650069 42 H 3.933008 3.307388 2.068199 4.962136 12.158550 43 H 4.154892 2.792879 2.084976 5.128224 12.475200 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057804 3.615147 1.517752 0.000000 15 C 4.665117 4.126092 2.690407 1.569575 0.000000 16 C 5.054343 5.045634 3.894915 2.590704 1.480374 17 C 5.792047 5.752536 4.993730 3.828186 2.452385 18 C 6.371367 5.898937 5.311701 4.372463 2.813406 19 C 5.845644 4.983867 4.515361 3.891364 2.431946 20 C 4.893551 3.915317 3.184487 2.685755 1.470508 21 C 5.480910 4.795797 2.598836 1.469956 1.583599 22 C 6.613143 6.179078 3.885573 2.621548 2.680582 23 C 8.507394 8.409103 6.088379 4.795004 4.887525 24 C 8.799013 8.383124 6.045440 4.836617 4.720230 25 C 10.198408 9.654530 7.327714 6.190906 5.948860 26 C 11.285729 10.871171 8.492767 7.334807 7.188442 27 C 12.577086 12.064242 9.701470 8.585641 8.356034 28 C 12.885311 12.174730 9.894703 8.853115 8.478006 29 C 11.953528 11.108880 8.921409 7.939128 7.463964 30 C 10.589491 9.805586 7.594218 6.569975 6.133678 31 C 14.281630 13.511543 11.255707 10.248153 9.833339 32 H 1.080193 3.135937 4.463113 4.874482 5.434474 33 H 3.149947 1.079563 2.877021 4.063637 4.431902 34 H 5.117945 5.456205 4.160519 2.759677 2.220106 35 H 7.433658 6.950233 6.347365 5.370231 3.804046 36 H 5.954830 4.895091 2.757272 2.179012 2.211792 37 H 9.280669 9.332889 7.031751 5.736358 5.864530 38 H 11.217919 10.982659 8.579415 7.389066 7.384381 39 H 13.429655 12.999806 10.607473 9.477847 9.305271 40 H 12.378376 11.390164 9.314899 8.419285 7.845110 41 H 9.912726 9.000473 6.897938 5.947635 5.404891 42 H 4.145196 2.666201 1.086451 2.176198 2.903670 43 H 3.903795 3.175356 1.093047 2.120814 3.559832 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770732 2.379686 1.349505 0.000000 20 C 2.440749 2.731049 2.351353 1.335196 0.000000 21 C 2.639735 3.731201 4.051671 3.634797 2.644964 22 C 3.101235 4.133161 4.636592 4.574342 3.861514 23 C 4.748677 5.587716 6.304099 6.610836 6.126782 24 C 4.820598 5.534779 5.942020 6.128607 5.730795 25 C 6.057941 6.586142 6.798599 7.010525 6.774638 26 C 7.172760 7.701332 8.023768 8.331777 8.101817 27 C 8.361926 8.778671 8.965369 9.276322 9.148144 28 C 8.594887 8.893699 8.852275 9.085058 9.063456 29 C 7.698784 7.957208 7.766882 7.897448 7.906128 30 C 6.390252 6.753553 6.663927 6.770641 6.674828 31 C 9.951864 10.174469 10.047377 10.284421 10.336616 32 H 5.584070 6.248937 6.956158 6.584507 5.737131 33 H 5.523391 6.140172 6.039621 4.948788 3.931306 34 H 1.082030 2.111658 3.398284 3.852576 3.429413 35 H 3.306665 2.186947 1.088400 2.159651 3.326932 36 H 3.479173 4.384179 4.366743 3.691854 2.712021 37 H 5.576876 6.360721 7.164731 7.577307 7.136772 38 H 7.271049 7.890261 8.394280 8.754666 8.444482 39 H 9.246303 9.672964 9.930932 10.292224 10.156016 40 H 8.159560 8.315220 7.938203 7.993747 8.096924 41 H 5.799164 6.123757 5.879555 5.861430 5.785045 42 H 4.303933 5.246191 5.267678 4.263362 2.959868 43 H 4.681603 5.881407 6.294674 5.548313 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540012 1.475885 0.000000 26 C 6.093397 4.721549 3.030111 2.508631 1.400382 27 C 7.278539 5.973941 4.411368 3.779826 2.421907 28 C 7.449887 6.309356 5.210817 4.270904 2.795154 29 C 6.489518 5.520477 4.950542 3.764978 2.421746 30 C 5.130017 4.135593 3.768225 2.485830 1.399849 31 C 8.828071 7.727498 6.622267 5.706386 4.230650 32 H 6.306798 7.326951 9.050535 9.462737 10.891039 33 H 5.012076 6.463535 8.798378 8.610865 9.787102 34 H 2.964112 3.082728 4.318836 4.694233 6.024106 35 H 4.879183 5.269232 6.686440 6.235556 6.900077 36 H 1.085153 2.128073 4.478494 3.909080 4.945376 37 H 4.932031 3.482942 1.080072 2.210753 2.943494 38 H 6.288640 4.841099 2.739093 2.738035 2.162194 39 H 8.220134 6.866031 5.073353 4.653929 3.404737 40 H 6.950214 6.156212 5.889924 4.632596 3.404626 41 H 4.479535 3.740981 4.033410 2.677372 2.146821 42 H 2.758498 4.154248 6.488569 6.216927 7.366924 43 H 3.075841 4.110072 6.089245 6.142225 7.427006 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412595 2.787701 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721374 32 H 11.920412 13.238160 13.615094 12.733357 11.359462 33 H 11.057750 12.182163 12.177366 11.042202 9.794336 34 H 6.994752 8.256940 8.663566 7.911288 6.584039 35 H 8.078750 8.898780 8.693088 7.617500 6.647377 36 H 6.249350 7.317701 7.317622 6.245718 4.958558 37 H 2.924276 4.254501 5.284141 5.303616 4.303891 38 H 1.084380 2.131482 3.384946 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609841 9.729643 9.773448 8.703626 7.437239 43 H 8.496291 9.720384 9.999829 9.115108 7.800419 31 32 33 34 35 31 C 0.000000 32 H 15.024427 0.000000 33 H 13.466168 4.165298 0.000000 34 H 10.051923 5.513875 6.078196 0.000000 35 H 9.798388 7.985842 7.036797 4.190486 0.000000 36 H 8.635300 6.878202 4.878375 3.973542 5.126622 37 H 6.624227 9.745090 9.776404 5.020601 7.487371 38 H 4.583604 11.783137 11.263388 6.933075 8.520445 39 H 2.674758 14.053475 13.154447 9.060921 9.851830 40 H 2.675944 13.200016 11.229114 8.494942 7.712006 41 H 4.597454 10.727461 8.922343 6.146785 5.894429 42 H 11.080962 5.194392 2.573179 4.780664 6.249043 43 H 11.362363 4.810606 3.530620 4.759372 7.313349 36 37 38 39 40 36 H 0.000000 37 H 5.551039 0.000000 38 H 6.588354 2.281584 0.000000 39 H 8.308011 4.708996 2.455021 0.000000 40 H 6.575940 6.321260 4.955649 4.301348 0.000000 41 H 4.178261 4.774440 4.294951 4.954973 2.477011 42 H 2.494199 7.495642 8.824418 10.685729 8.980912 43 H 3.216648 6.968731 8.502628 10.572998 9.570421 41 42 43 41 H 0.000000 42 H 6.641623 0.000000 43 H 7.199662 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248751 0.0642519 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8919225554 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8578054512 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000020 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2290. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2929 973. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2290. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2254 2163. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001531 -0.000000306 0.000000042 2 9 -0.000000228 -0.000002272 -0.000000089 3 9 -0.000001371 0.000000990 -0.000000021 4 8 0.000001339 0.000000480 0.000000161 5 1 0.000001527 0.000000644 0.000000130 6 7 0.000000295 0.000001718 0.000000077 7 7 0.000001055 0.000001358 0.000000147 8 7 0.000000464 0.000001645 0.000000154 9 7 0.000000061 -0.000000049 0.000000071 10 7 -0.000001513 -0.000001359 -0.000000164 11 6 0.000001012 0.000001395 0.000000134 12 6 0.000000002 0.000001913 0.000000115 13 6 0.000000364 0.000001745 0.000000089 14 6 0.000000515 0.000000842 -0.000000026 15 6 -0.000000172 0.000000160 -0.000000004 16 6 0.000000104 -0.000000820 -0.000000019 17 6 -0.000000496 -0.000001520 -0.000000119 18 6 -0.000001364 -0.000001195 -0.000000121 19 6 -0.000001526 -0.000000557 -0.000000102 20 6 -0.000001156 0.000000345 -0.000000189 21 6 -0.000000066 0.000000585 0.000000040 22 6 0.000000476 0.000000101 0.000000028 23 6 0.000001382 -0.000000635 0.000000071 24 6 0.000000427 -0.000000415 -0.000000004 25 6 0.000000131 -0.000000642 -0.000000029 26 6 0.000000564 -0.000000943 -0.000000031 27 6 0.000000179 -0.000001106 -0.000000043 28 6 -0.000000741 -0.000001021 -0.000000082 29 6 -0.000001248 -0.000000750 -0.000000070 30 6 -0.000000769 -0.000000572 -0.000000067 31 6 -0.000001100 -0.000001305 -0.000000182 32 1 0.000001458 0.000001102 0.000000149 33 1 -0.000000623 0.000002349 0.000000080 34 1 0.000000777 -0.000000962 -0.000000010 35 1 -0.000001879 -0.000001800 -0.000000162 36 1 -0.000000500 0.000001054 0.000000018 37 1 0.000001840 -0.000001009 0.000000053 38 1 0.000001264 -0.000001038 0.000000028 39 1 0.000000541 -0.000001390 -0.000000048 40 1 -0.000001924 -0.000000638 -0.000000154 41 1 -0.000001198 -0.000000294 -0.000000084 42 1 -0.000000290 0.000002003 0.000000071 43 1 0.000000853 0.000002169 0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002349 RMS 0.000000912 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 0.000000073 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 32 33 44 131 DE= -2.27D-12 DEPred=-3.90D-11 R= 5.84D-02 Trust test= 5.84D-02 RLast= 4.81D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00194 0.00273 0.00327 0.00552 0.00940 Eigenvalues --- 0.01172 0.01308 0.01481 0.01638 0.01811 Eigenvalues --- 0.01867 0.01900 0.01967 0.02041 0.02080 Eigenvalues --- 0.02105 0.02148 0.02153 0.02171 0.02177 Eigenvalues --- 0.02208 0.02216 0.02255 0.02282 0.02435 Eigenvalues --- 0.02442 0.02518 0.02592 0.02598 0.02684 Eigenvalues --- 0.03016 0.03587 0.04417 0.05116 0.05477 Eigenvalues --- 0.05733 0.05803 0.06616 0.06816 0.07325 Eigenvalues --- 0.07372 0.08197 0.09195 0.10136 0.11999 Eigenvalues --- 0.12718 0.13942 0.15515 0.15786 0.15873 Eigenvalues --- 0.15923 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16574 0.17505 0.18503 0.19359 0.20409 Eigenvalues --- 0.21953 0.22258 0.22860 0.23090 0.23795 Eigenvalues --- 0.23874 0.24208 0.24498 0.24796 0.24993 Eigenvalues --- 0.25118 0.25178 0.25939 0.26986 0.27718 Eigenvalues --- 0.29585 0.29994 0.30717 0.30991 0.32154 Eigenvalues --- 0.33100 0.33354 0.34394 0.34818 0.34998 Eigenvalues --- 0.35100 0.35282 0.35323 0.35375 0.35431 Eigenvalues --- 0.35447 0.35473 0.35575 0.35706 0.35805 Eigenvalues --- 0.36157 0.36178 0.36553 0.40332 0.42271 Eigenvalues --- 0.42539 0.43216 0.43965 0.45843 0.46597 Eigenvalues --- 0.46622 0.48000 0.48168 0.49049 0.49611 Eigenvalues --- 0.50545 0.50699 0.51463 0.52293 0.53830 Eigenvalues --- 0.54201 0.56304 0.56667 0.58151 0.60120 Eigenvalues --- 0.64047 0.67937 1.28462 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-1.26255985D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66523 0.33477 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001444 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 -0.00000 -0.00000 -0.00000 3.29316 R2 3.24034 -0.00000 0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 0.00000 -0.00000 0.00000 0.00000 2.53644 R4 2.55232 -0.00000 -0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 -0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 0.00000 0.00000 -0.00000 0.00000 2.60110 R7 2.55982 -0.00000 -0.00000 0.00000 -0.00000 2.55982 R8 2.49879 0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 -0.00000 -0.00000 0.00000 -0.00000 2.55997 R10 2.49655 0.00000 0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 0.00000 -0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 -0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R14 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R15 2.19162 0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 -0.00000 -0.00000 0.00000 0.00000 2.04127 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 0.00000 -0.00000 0.00000 -0.00000 2.86814 R19 2.05309 0.00000 0.00000 -0.00000 0.00000 2.05309 R20 2.06556 0.00000 -0.00000 0.00000 0.00000 2.06556 R21 2.96607 0.00000 -0.00000 -0.00000 -0.00000 2.96607 R22 2.77781 0.00000 0.00000 0.00000 0.00000 2.77781 R23 2.79750 0.00000 0.00000 0.00000 0.00000 2.79750 R24 2.77886 -0.00000 0.00000 -0.00000 0.00000 2.77886 R25 2.99257 -0.00000 -0.00000 0.00000 -0.00000 2.99257 R26 2.54414 -0.00000 -0.00000 0.00000 0.00000 2.54414 R27 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R28 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R29 2.55019 0.00000 -0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R31 2.52315 -0.00000 -0.00000 -0.00000 -0.00000 2.52315 R32 2.79137 -0.00000 -0.00000 -0.00000 -0.00000 2.79137 R33 2.05064 0.00000 0.00000 -0.00000 0.00000 2.05064 R34 2.58389 -0.00000 -0.00000 -0.00000 -0.00000 2.58389 R35 2.04104 -0.00000 -0.00000 -0.00000 -0.00000 2.04104 R36 2.78902 -0.00000 0.00000 -0.00000 0.00000 2.78902 R37 2.64634 -0.00000 0.00000 -0.00000 0.00000 2.64634 R38 2.64533 -0.00000 -0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 0.00000 -0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 -0.00000 -0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 -0.00000 0.00000 0.00000 0.00000 2.64485 R42 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R43 2.64369 -0.00000 -0.00000 0.00000 0.00000 2.64369 R44 2.71270 -0.00000 -0.00000 0.00000 0.00000 2.71270 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 R47 2.04723 -0.00000 -0.00000 -0.00000 -0.00000 2.04723 A1 1.55370 -0.00000 -0.00000 -0.00000 -0.00000 1.55370 A2 1.86579 -0.00000 -0.00000 0.00000 -0.00000 1.86579 A3 1.79392 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0.00000 0.00091 D110 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 -0.00000 -0.00000 -0.00000 0.00163 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 0.000014 0.000004 NO Predicted change in Energy=-1.390579D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695305 5.257316 7.294693 2 9 0 -1.100824 8.022659 3.891039 3 9 0 3.912775 9.708382 3.997462 4 8 0 3.114908 5.640132 4.848030 5 1 0 3.295270 5.419606 3.912548 6 7 0 5.250496 7.453937 0.932545 7 7 0 4.383832 6.031069 2.448319 8 7 0 4.972030 7.081506 3.069413 9 7 0 2.056595 7.510312 8.469263 10 7 0 -0.504615 9.396280 15.391876 11 6 0 4.574693 6.304209 1.169916 12 6 0 5.477668 7.916551 2.150272 13 6 0 4.954540 7.172638 4.519304 14 6 0 3.552135 6.930097 5.046565 15 6 0 2.440553 8.033167 4.940786 16 6 0 1.079871 7.561370 4.598061 17 6 0 0.133633 8.438811 4.214312 18 6 0 0.374061 9.858610 4.381664 19 6 0 1.662492 10.257969 4.341425 20 6 0 2.679070 9.399447 4.452135 21 6 0 3.098856 7.552775 6.298596 22 6 0 2.318458 6.883478 7.359221 23 6 0 1.041594 5.476939 8.864623 24 6 0 1.332579 6.725912 9.338971 25 6 0 0.939180 7.282748 10.647942 26 6 0 0.403043 6.470693 11.655013 27 6 0 0.027879 7.009351 12.875142 28 6 0 0.191215 8.379807 13.107596 29 6 0 0.732452 9.200514 12.112282 30 6 0 1.102104 8.651016 10.894672 31 6 0 -0.193614 8.942250 14.371011 32 1 0 4.213557 5.650001 0.389910 33 1 0 5.989140 8.831493 2.408603 34 1 0 0.850604 6.506689 4.674703 35 1 0 -0.454832 10.488577 4.698986 36 1 0 3.738296 8.328403 6.707343 37 1 0 0.478310 4.686879 9.339042 38 1 0 0.285155 5.404504 11.496197 39 1 0 -0.385053 6.373636 13.649968 40 1 0 0.859556 10.261548 12.294724 41 1 0 1.521833 9.280138 10.118993 42 1 0 5.338640 8.148610 4.802714 43 1 0 5.601558 6.395968 4.935118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200992 0.000000 3 F 5.966649 5.290478 0.000000 4 O 2.854467 4.936057 4.232106 0.000000 5 H 3.745014 5.109010 4.333835 0.977900 0.000000 6 N 7.611928 7.029608 4.033080 4.814732 4.103880 7 N 5.595910 6.010767 4.018006 2.742555 1.924271 8 N 5.649566 6.200032 2.980566 2.947871 2.506854 9 N 2.566346 5.584973 5.317323 4.210810 5.164204 10 N 9.356017 11.597912 12.224706 11.763600 12.729023 11 C 6.848339 6.524497 4.474544 4.012542 3.153011 12 C 6.916854 6.805739 3.011919 4.247660 3.755424 13 C 4.689761 6.146925 2.790626 2.416791 2.488865 14 C 3.361561 4.917210 2.991580 1.376442 1.906189 15 C 3.715053 3.693701 2.421497 2.487966 2.935730 16 C 3.599896 2.338396 3.604959 2.809808 3.156750 17 C 4.695687 1.342226 3.992587 4.137899 4.382078 18 C 5.603867 2.405559 3.562679 5.052257 5.334631 19 C 5.807702 3.582649 2.341822 4.867297 5.124417 20 C 5.119100 4.061769 1.350629 3.805146 4.063248 21 C 2.869023 4.863582 3.256429 2.400542 3.206589 22 C 1.742666 5.001750 4.671548 2.913129 3.869965 23 C 1.714717 5.983911 7.059607 4.523084 5.441083 24 C 2.543111 6.105977 6.639598 4.952188 5.916473 25 C 3.989784 7.096818 7.678207 6.408663 7.374821 26 C 4.706869 8.059126 9.024353 7.374216 8.331598 27 C 6.082051 9.111249 10.059343 8.708561 9.671154 28 C 6.767723 9.313530 9.930240 9.180100 10.146273 29 C 6.299608 8.505120 8.730560 8.433372 9.386103 30 C 4.982864 7.368759 7.522593 7.048311 8.000127 31 C 8.198843 10.559284 11.183018 10.608367 11.574142 32 H 7.360152 6.791911 5.438324 4.591510 3.647646 33 H 7.421970 7.288307 2.757662 4.939311 4.599973 34 H 3.023045 2.592366 4.481784 2.430646 2.781910 35 H 6.223092 2.674104 4.491863 6.022680 6.354227 36 H 3.735019 5.607328 3.046020 3.327530 4.058108 37 H 2.446597 6.580412 8.095895 5.294292 6.157839 38 H 4.434278 8.161746 9.376248 7.229187 8.159212 39 H 6.779644 9.923119 11.079834 9.500624 10.453338 40 H 7.123280 8.915023 8.858482 9.049715 9.981882 41 H 4.918319 6.873644 6.585828 6.600801 7.521219 42 H 5.276687 6.504898 2.261507 3.352536 3.523523 43 H 4.703502 6.975539 3.834485 2.600442 2.705161 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185737 6.622382 6.151587 0.000000 10 N 15.683312 14.239285 13.681920 7.618350 0.000000 11 C 1.354596 1.321116 2.090492 7.815111 15.415071 12 C 1.322300 2.200080 1.340816 7.197111 14.605389 13 C 3.609925 2.432666 1.452858 4.910630 12.367692 14 C 4.481517 2.872430 2.438885 3.779967 11.382651 15 C 4.929227 3.741272 3.288780 3.587610 10.943371 16 C 5.553527 4.228400 4.209031 3.992844 11.062728 17 C 6.158105 5.194241 5.153946 4.760724 11.236639 18 C 6.438827 5.870788 5.529524 5.005386 11.054890 19 C 5.688306 5.371799 4.760354 4.974332 11.293863 20 C 4.773338 4.274045 3.541530 4.482591 11.393586 21 C 5.782199 4.334903 3.762779 2.408299 9.953455 22 C 7.086920 5.395306 5.048080 1.301417 8.877357 23 C 9.194631 7.255796 7.183832 2.306760 7.768979 24 C 9.303122 7.567960 7.258058 1.376907 6.866136 25 C 10.630414 8.981433 8.587112 2.459074 5.390406 26 C 11.808298 10.040078 9.744808 3.736850 4.831879 27 C 13.042201 11.342398 10.981902 4.876312 3.509264 28 C 13.216861 11.692510 11.194057 5.074426 2.595252 29 C 12.183996 10.806023 10.209687 4.228679 3.510613 30 C 10.857538 9.432642 8.869858 2.845149 4.833406 31 C 14.575519 13.098799 12.564727 6.476458 1.159755 32 H 2.150321 2.100299 3.131170 8.566749 16.166471 33 H 2.149884 3.228152 2.129233 7.344524 14.527671 34 H 5.853211 4.203177 4.460216 4.106136 11.182314 35 H 7.479698 6.953240 6.611692 5.421468 10.748651 36 H 6.033218 4.881981 4.038736 2.569388 9.724391 37 H 10.054827 8.033804 8.076881 3.349518 7.731844 38 H 11.850971 9.952679 9.787228 4.090813 5.633324 39 H 13.952036 12.179349 11.880554 5.838954 3.490691 40 H 12.500486 11.281363 10.589215 4.861724 3.493136 41 H 10.081109 8.808332 8.150731 2.477875 5.650069 42 H 3.933008 3.307388 2.068199 4.962139 12.158563 43 H 4.154893 2.792880 2.084976 5.128226 12.475216 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480927 2.537593 0.000000 14 C 4.057803 3.615146 1.517752 0.000000 15 C 4.665116 4.126092 2.690407 1.569575 0.000000 16 C 5.054345 5.045636 3.894917 2.590705 1.480375 17 C 5.792054 5.752541 4.993732 3.828187 2.452385 18 C 6.371374 5.898941 5.311702 4.372463 2.813406 19 C 5.845648 4.983869 4.515361 3.891363 2.431945 20 C 4.893551 3.915316 3.184487 2.685755 1.470508 21 C 5.480909 4.795797 2.598836 1.469956 1.583599 22 C 6.613141 6.179077 3.885572 2.621547 2.680582 23 C 8.507390 8.409100 6.088378 4.795003 4.887523 24 C 8.799010 8.383124 6.045441 4.836617 4.720227 25 C 10.198405 9.654531 7.327718 6.190906 5.948855 26 C 11.285727 10.871174 8.492774 7.334809 7.188436 27 C 12.577084 12.064246 9.701478 8.585643 8.356027 28 C 12.885309 12.174734 9.894710 8.853116 8.477999 29 C 11.953525 11.108882 8.921414 7.939128 7.463957 30 C 10.589488 9.805587 7.594221 6.569975 6.133673 31 C 14.281628 13.511548 11.255716 10.248155 9.833331 32 H 1.080193 3.135937 4.463113 4.874481 5.434474 33 H 3.149947 1.079563 2.877021 4.063637 4.431901 34 H 5.117946 5.456206 4.160521 2.759678 2.220106 35 H 7.433665 6.950238 6.347365 5.370230 3.804045 36 H 5.954831 4.895092 2.757273 2.179013 2.211792 37 H 9.280664 9.332886 7.031750 5.736356 5.864528 38 H 11.217917 10.982662 8.579423 7.389069 7.384376 39 H 13.429653 12.999811 10.607482 9.477850 9.305264 40 H 12.378373 11.390166 9.314903 8.419285 7.845103 41 H 9.912723 9.000472 6.897938 5.947633 5.404887 42 H 4.145196 2.666201 1.086451 2.176198 2.903670 43 H 3.903795 3.175357 1.093047 2.120814 3.559832 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770732 2.379686 1.349504 0.000000 20 C 2.440749 2.731049 2.351353 1.335195 0.000000 21 C 2.639734 3.731199 4.051667 3.634795 2.644965 22 C 3.101233 4.133156 4.636587 4.574339 3.861514 23 C 4.748671 5.587708 6.304091 6.610831 6.126782 24 C 4.820589 5.534765 5.942006 6.128600 5.730793 25 C 6.057928 6.586120 6.798578 7.010512 6.774634 26 C 7.172744 7.701305 8.023742 8.331761 8.101812 27 C 8.361907 8.778639 8.965338 9.276303 9.148137 28 C 8.594867 8.893666 8.852241 9.085038 9.063449 29 C 7.698767 7.957179 7.766851 7.897430 7.906121 30 C 6.390238 6.753531 6.663903 6.770627 6.674823 31 C 9.951841 10.174432 10.047338 10.284397 10.336607 32 H 5.584072 6.248944 6.956165 6.584511 5.737131 33 H 5.523392 6.140175 6.039624 4.948790 3.931305 34 H 1.082030 2.111659 3.398285 3.852575 3.429413 35 H 3.306665 2.186947 1.088400 2.159651 3.326932 36 H 3.479172 4.384175 4.366737 3.691850 2.712021 37 H 5.576870 6.360712 7.164724 7.577302 7.136771 38 H 7.271033 7.890236 8.394256 8.754652 8.444478 39 H 9.246282 9.672930 9.930899 10.292203 10.156009 40 H 8.159542 8.315190 7.938172 7.993728 8.096917 41 H 5.799154 6.123739 5.879536 5.861418 5.785042 42 H 4.303934 5.246192 5.267678 4.263361 2.959867 43 H 4.681605 5.881409 6.294675 5.548312 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540012 1.475885 0.000000 26 C 6.093399 4.721550 3.030111 2.508631 1.400382 27 C 7.278541 5.973942 4.411368 3.779826 2.421907 28 C 7.449889 6.309357 5.210816 4.270904 2.795154 29 C 6.489519 5.520476 4.950542 3.764979 2.421746 30 C 5.130016 4.135592 3.768226 2.485830 1.399849 31 C 8.828073 7.727499 6.622267 5.706386 4.230651 32 H 6.306797 7.326948 9.050529 9.462733 10.891035 33 H 5.012076 6.463535 8.798377 8.610867 9.787105 34 H 2.964112 3.082726 4.318830 4.694225 6.024093 35 H 4.879178 5.269225 6.686430 6.235539 6.900050 36 H 1.085153 2.128073 4.478494 3.909082 4.945379 37 H 4.932031 3.482941 1.080072 2.210753 2.943494 38 H 6.288643 4.841100 2.739092 2.738036 2.162194 39 H 8.220137 6.866033 5.073353 4.653929 3.404737 40 H 6.950213 6.156212 5.889925 4.632596 3.404626 41 H 4.479533 3.740980 4.033410 2.677372 2.146821 42 H 2.758499 4.154249 6.488570 6.216930 7.366930 43 H 3.075840 4.110071 6.089244 6.142227 7.427012 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412595 2.787701 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920408 13.238155 13.615088 12.733352 11.359457 33 H 11.057756 12.182170 12.177373 11.042207 9.794338 34 H 6.994736 8.256921 8.663547 7.911272 6.584026 35 H 8.078716 8.898738 8.693044 7.617461 6.647346 36 H 6.249356 7.317707 7.317628 6.245722 4.958560 37 H 2.924274 4.254500 5.284140 5.303617 4.303892 38 H 1.084380 2.131482 3.384946 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609850 9.729654 9.773459 8.703634 7.437244 43 H 8.496301 9.720396 9.999841 9.115116 7.800424 31 32 33 34 35 31 C 0.000000 32 H 15.024422 0.000000 33 H 13.466176 4.165298 0.000000 34 H 10.051901 5.513876 6.078197 0.000000 35 H 9.798338 7.985851 7.036800 4.190487 0.000000 36 H 8.635307 6.878203 4.878377 3.973542 5.126614 37 H 6.624226 9.745083 9.776403 5.020594 7.487361 38 H 4.583604 11.783133 11.263394 6.933060 8.520414 39 H 2.674758 14.053469 13.154454 9.060901 9.851786 40 H 2.675944 13.200011 11.229118 8.494926 7.711965 41 H 4.597454 10.727457 8.922344 6.146776 5.894404 42 H 11.080974 5.194392 2.573179 4.780665 6.249042 43 H 11.362378 4.810607 3.530620 4.759374 7.313348 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588360 2.281581 0.000000 39 H 8.308018 4.708994 2.455020 0.000000 40 H 6.575943 6.321261 4.955649 4.301348 0.000000 41 H 4.178261 4.774442 4.294951 4.954973 2.477011 42 H 2.494200 7.495642 8.824428 10.685742 8.980919 43 H 3.216648 6.968730 8.502640 10.573013 9.570428 41 42 43 41 H 0.000000 42 H 6.641625 0.000000 43 H 7.199663 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248758 0.0642520 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8924923731 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8583752598 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2559. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 3317 2666. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2559. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2498 1751. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001484 -0.000000312 0.000000086 2 9 -0.000000225 -0.000002297 -0.000000178 3 9 -0.000001314 0.000001043 0.000000017 4 8 0.000001395 0.000000541 0.000000044 5 1 0.000001505 0.000000612 0.000000150 6 7 0.000000362 0.000001806 0.000000003 7 7 0.000001167 0.000001273 0.000000186 8 7 0.000000375 0.000001690 0.000000045 9 7 -0.000000027 0.000000001 -0.000000034 10 7 -0.000001364 -0.000001444 -0.000000149 11 6 0.000001070 0.000001369 0.000000221 12 6 -0.000000084 0.000001936 0.000000105 13 6 0.000000351 0.000001739 0.000000086 14 6 0.000000429 0.000000856 0.000000154 15 6 -0.000000296 0.000000134 -0.000000033 16 6 0.000000111 -0.000000788 -0.000000006 17 6 -0.000000366 -0.000001472 -0.000000100 18 6 -0.000001484 -0.000001329 -0.000000211 19 6 -0.000001680 -0.000000333 -0.000000176 20 6 -0.000001037 0.000000103 0.000000058 21 6 0.000000129 0.000000605 0.000000076 22 6 0.000000431 0.000000150 0.000000036 23 6 0.000001287 -0.000000644 0.000000017 24 6 0.000000522 -0.000000425 0.000000035 25 6 0.000000004 -0.000000644 -0.000000039 26 6 0.000000606 -0.000000967 -0.000000037 27 6 0.000000200 -0.000001227 -0.000000035 28 6 -0.000000672 -0.000001078 -0.000000156 29 6 -0.000001199 -0.000000663 -0.000000168 30 6 -0.000000898 -0.000000550 -0.000000113 31 6 -0.000001228 -0.000001151 -0.000000018 32 1 0.000001511 0.000001074 0.000000156 33 1 -0.000000684 0.000002327 0.000000067 34 1 0.000000787 -0.000000931 0.000000020 35 1 -0.000001838 -0.000001814 -0.000000236 36 1 -0.000000471 0.000000994 0.000000018 37 1 0.000001829 -0.000001010 0.000000076 38 1 0.000001318 -0.000001044 0.000000045 39 1 0.000000630 -0.000001405 -0.000000001 40 1 -0.000001931 -0.000000628 -0.000000145 41 1 -0.000001240 -0.000000280 -0.000000098 42 1 -0.000000305 0.000001993 0.000000086 43 1 0.000000840 0.000002189 0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002327 RMS 0.000000917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000358 RMS 0.000000088 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 33 44 132 DE= -1.00D-11 DEPred=-1.39D-11 R= 7.19D-01 Trust test= 7.19D-01 RLast= 2.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00189 0.00299 0.00326 0.00554 0.00939 Eigenvalues --- 0.01167 0.01310 0.01508 0.01636 0.01820 Eigenvalues --- 0.01861 0.01918 0.01971 0.02037 0.02066 Eigenvalues --- 0.02103 0.02148 0.02153 0.02168 0.02175 Eigenvalues --- 0.02207 0.02216 0.02254 0.02283 0.02431 Eigenvalues --- 0.02447 0.02526 0.02593 0.02602 0.02705 Eigenvalues --- 0.03127 0.03571 0.04244 0.05111 0.05488 Eigenvalues --- 0.05736 0.05799 0.06624 0.06862 0.07324 Eigenvalues --- 0.07364 0.08195 0.09203 0.10120 0.11997 Eigenvalues --- 0.12778 0.14177 0.15534 0.15784 0.15872 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16611 0.17458 0.18575 0.19347 0.20468 Eigenvalues --- 0.21969 0.22317 0.22889 0.23264 0.23792 Eigenvalues --- 0.23892 0.24223 0.24487 0.24786 0.25042 Eigenvalues --- 0.25118 0.25229 0.25939 0.26917 0.27757 Eigenvalues --- 0.29641 0.29964 0.30755 0.31031 0.32148 Eigenvalues --- 0.33166 0.33979 0.34387 0.34862 0.35001 Eigenvalues --- 0.35082 0.35282 0.35320 0.35389 0.35433 Eigenvalues --- 0.35450 0.35478 0.35575 0.35715 0.35812 Eigenvalues --- 0.36169 0.36256 0.36670 0.40328 0.42266 Eigenvalues --- 0.42538 0.43526 0.43982 0.45845 0.46582 Eigenvalues --- 0.46606 0.48023 0.48125 0.49046 0.49576 Eigenvalues --- 0.50532 0.50694 0.51528 0.52288 0.53817 Eigenvalues --- 0.54207 0.56317 0.56703 0.58161 0.60194 Eigenvalues --- 0.64044 0.68599 1.28478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-1.95125407D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89192496D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005954 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 -0.00000 -0.00000 3.29316 R2 3.24034 0.00000 0.00000 0.00000 0.00000 3.24035 R3 2.53644 0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 -0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 -0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 0.00000 0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 -0.00000 0.00000 0.00000 0.00000 2.45932 R14 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 -0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 -0.00000 0.00000 0.00000 0.00000 2.04127 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 0.00000 0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 -0.00000 0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 -0.00000 0.00000 0.00000 0.00000 2.96607 R22 2.77781 -0.00000 0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 -0.00000 0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 -0.00000 0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 0.00000 0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 -0.00000 0.00000 0.00000 0.00000 2.54414 R27 2.04474 -0.00000 0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 -0.00000 0.00000 -0.00000 -0.00000 2.73954 R29 2.55019 0.00000 0.00000 0.00000 0.00000 2.55020 R30 2.05678 -0.00000 0.00000 0.00000 0.00000 2.05678 R31 2.52315 0.00000 0.00000 0.00000 0.00000 2.52315 R32 2.79137 0.00000 0.00000 -0.00000 -0.00000 2.79136 R33 2.05064 -0.00000 0.00000 0.00000 0.00000 2.05064 R34 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R36 2.78902 -0.00000 0.00000 -0.00000 -0.00000 2.78902 R37 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R38 2.64533 -0.00000 0.00000 0.00000 0.00000 2.64533 R39 2.61822 0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 R41 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R42 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R43 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R44 2.71270 0.00000 0.00000 -0.00000 -0.00000 2.71270 R45 2.61928 0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R47 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.55370 -0.00000 0.00000 0.00000 0.00000 1.55370 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79392 -0.00000 0.00000 0.00000 0.00000 1.79392 A4 1.79324 -0.00000 0.00000 0.00000 0.00000 1.79324 A5 1.90961 0.00000 0.00000 0.00000 0.00000 1.90961 A6 2.09550 -0.00000 0.00000 0.00000 0.00000 2.09550 A7 2.27783 0.00000 0.00000 -0.00000 -0.00000 2.27783 A8 1.94999 0.00000 0.00000 -0.00000 -0.00000 1.94999 A9 2.00108 0.00000 0.00000 -0.00000 -0.00000 2.00108 A10 2.15832 -0.00000 0.00000 0.00000 0.00000 2.15832 A11 2.12379 -0.00000 0.00000 0.00000 0.00000 2.12379 A12 1.92690 0.00000 0.00000 -0.00000 -0.00000 1.92690 A13 2.21214 -0.00000 0.00000 -0.00000 -0.00000 2.21214 A14 2.14415 -0.00000 0.00000 0.00000 0.00000 2.14415 A15 1.92601 0.00000 0.00000 -0.00000 -0.00000 1.92600 A16 1.88853 -0.00000 0.00000 0.00000 0.00000 1.88853 A17 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A18 1.96016 -0.00000 0.00000 0.00000 0.00000 1.96016 A19 1.87680 -0.00000 0.00000 -0.00000 -0.00000 1.87680 A20 1.90688 0.00000 0.00000 0.00000 0.00000 1.90688 A21 1.97487 0.00000 0.00000 -0.00000 -0.00000 1.97486 A22 2.00860 0.00000 0.00000 -0.00000 -0.00000 2.00859 A23 2.00633 0.00000 0.00000 -0.00000 -0.00000 2.00633 A24 2.11608 -0.00000 0.00000 0.00000 0.00000 2.11609 A25 2.10962 -0.00000 0.00000 0.00001 0.00001 2.10963 A26 2.02926 -0.00000 0.00000 -0.00001 -0.00001 2.02925 A27 2.16578 -0.00000 0.00000 -0.00000 -0.00000 2.16577 A28 1.94794 -0.00000 0.00000 0.00000 0.00000 1.94794 A29 2.07592 0.00000 0.00000 0.00001 0.00001 2.07593 A30 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A31 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A32 2.08174 -0.00000 0.00000 0.00000 0.00000 2.08174 A33 2.10196 -0.00000 0.00000 -0.00000 -0.00000 2.10196 A34 2.10946 -0.00000 0.00000 -0.00000 -0.00000 2.10946 A35 2.07600 -0.00000 0.00000 0.00000 0.00000 2.07600 A36 2.08154 0.00000 0.00000 0.00000 0.00000 2.08154 A37 2.03166 -0.00000 0.00000 0.00000 0.00000 2.03167 A38 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 A39 2.17064 0.00000 0.00000 -0.00000 -0.00000 2.17064 A40 2.13431 -0.00000 0.00000 -0.00000 -0.00000 2.13431 A41 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 A42 2.11820 -0.00000 0.00000 -0.00000 -0.00000 2.11820 A43 2.09610 0.00000 0.00000 0.00000 0.00000 2.09611 A44 2.19267 0.00000 0.00000 0.00000 0.00000 2.19267 A45 2.02851 -0.00000 0.00000 -0.00000 -0.00000 2.02851 A46 2.13351 0.00000 0.00000 0.00000 0.00000 2.13352 A47 1.92954 -0.00000 0.00000 -0.00000 -0.00000 1.92954 A48 1.94413 -0.00000 0.00000 -0.00000 -0.00000 1.94413 A49 1.99225 -0.00000 0.00000 -0.00000 -0.00000 1.99225 A50 2.19586 0.00000 0.00000 0.00000 0.00000 2.19586 A51 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A52 1.93209 -0.00000 0.00000 -0.00000 -0.00000 1.93209 A53 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A54 2.24820 -0.00000 0.00000 -0.00000 -0.00000 2.24820 A55 1.99670 -0.00000 0.00000 0.00000 0.00000 1.99670 A56 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A57 2.20879 0.00000 0.00000 -0.00000 -0.00000 2.20879 A58 2.11891 -0.00000 0.00000 -0.00000 -0.00000 2.11891 A59 2.08757 0.00000 0.00000 -0.00000 -0.00000 2.08757 A60 2.07671 0.00000 0.00000 0.00000 0.00000 2.07671 A61 2.10775 0.00000 0.00000 -0.00000 -0.00000 2.10775 A62 2.10186 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 3.12197 D5 -0.84940 -0.00000 0.00000 -0.00001 -0.00001 -0.84941 D6 1.68805 -0.00000 0.00000 -0.00001 -0.00001 1.68804 D7 2.91111 0.00000 0.00000 -0.00001 -0.00001 2.91110 D8 -0.00816 -0.00000 0.00000 -0.00000 -0.00000 -0.00816 D9 3.13412 0.00000 0.00000 0.00000 0.00000 3.13412 D10 0.00732 0.00000 0.00000 -0.00000 -0.00000 0.00732 D11 -3.13052 -0.00000 0.00000 0.00000 0.00000 -3.13051 D12 -0.00058 0.00000 0.00000 -0.00000 -0.00000 -0.00058 D13 3.11970 0.00000 0.00000 0.00000 0.00000 3.11971 D14 0.00553 -0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.13673 -0.00000 0.00000 -0.00000 -0.00000 -3.13673 D16 -0.00450 -0.00000 0.00000 0.00000 0.00000 -0.00450 D17 3.13351 0.00000 0.00000 -0.00000 -0.00000 3.13350 D18 -3.12184 -0.00000 0.00000 -0.00000 -0.00000 -3.12184 D19 0.01617 -0.00000 0.00000 -0.00001 -0.00001 0.01616 D20 -0.84255 -0.00000 0.00000 -0.00001 -0.00001 -0.84256 D21 -2.99357 -0.00000 0.00000 -0.00001 -0.00001 -2.99357 D22 1.21627 -0.00000 0.00000 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-2.58470 D41 2.44944 -0.00000 0.00000 -0.00002 -0.00002 2.44942 D42 -0.10031 -0.00000 0.00000 -0.00001 -0.00001 -0.10032 D43 0.07800 0.00000 0.00000 0.00001 0.00001 0.07801 D44 2.67106 -0.00000 0.00000 0.00000 0.00000 2.67106 D45 -2.39295 0.00000 0.00000 0.00001 0.00001 -2.39295 D46 0.20011 0.00000 0.00000 -0.00000 -0.00000 0.20010 D47 -2.89969 0.00000 0.00000 0.00003 0.00003 -2.89966 D48 0.25883 0.00000 0.00000 0.00003 0.00003 0.25885 D49 -0.27818 0.00000 0.00000 0.00002 0.00002 -0.27816 D50 2.88034 -0.00000 0.00000 0.00001 0.00001 2.88035 D51 2.27672 0.00000 0.00000 0.00003 0.00003 2.27675 D52 -0.84795 0.00000 0.00000 0.00003 0.00003 -0.84792 D53 0.06503 -0.00000 0.00000 -0.00004 -0.00004 0.06500 D54 3.09161 -0.00000 0.00000 -0.00003 -0.00003 3.09158 D55 -2.50838 -0.00000 0.00000 -0.00002 -0.00002 -2.50840 D56 0.51820 -0.00000 0.00000 -0.00002 -0.00002 0.51818 D57 1.22661 -0.00000 0.00000 -0.00004 -0.00004 1.22657 D58 -2.03000 -0.00000 0.00000 -0.00004 -0.00004 -2.03003 D59 -0.22248 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0.00000 -0.00003 -0.00003 1.26038 D78 -1.89688 -0.00000 0.00000 -0.00003 -0.00003 -1.89691 D79 -2.68652 0.00000 0.00000 -0.00003 -0.00003 -2.68655 D80 0.43938 -0.00000 0.00000 -0.00003 -0.00003 0.43935 D81 0.00837 0.00000 0.00000 0.00000 0.00000 0.00837 D82 3.13965 0.00000 0.00000 0.00001 0.00001 3.13966 D83 -3.12118 -0.00000 0.00000 0.00000 0.00000 -3.12118 D84 0.01010 0.00000 0.00000 0.00001 0.00001 0.01011 D85 -2.95286 0.00000 0.00000 0.00004 0.00004 -2.95282 D86 0.18926 0.00000 0.00000 0.00003 0.00003 0.18929 D87 0.19947 0.00000 0.00000 0.00003 0.00003 0.19951 D88 -2.94160 -0.00000 0.00000 0.00003 0.00003 -2.94157 D89 -3.13219 -0.00000 0.00000 -0.00001 -0.00001 -3.13220 D90 0.02199 -0.00000 0.00000 -0.00000 -0.00000 0.02199 D91 0.00888 -0.00000 0.00000 -0.00000 -0.00000 0.00888 D92 -3.12012 0.00000 0.00000 0.00000 0.00000 -3.12012 D93 3.13415 0.00000 0.00000 0.00001 0.00001 3.13416 D94 -0.00644 0.00000 0.00000 0.00001 0.00001 -0.00643 D95 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D96 3.13567 -0.00000 0.00000 -0.00000 -0.00000 3.13567 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14008 D99 3.12443 -0.00000 0.00000 -0.00001 -0.00001 3.12442 D100 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 0.00001 0.00001 -3.13954 D103 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D104 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D105 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14146 -0.00000 0.00000 -0.00001 -0.00001 3.14145 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D110 3.14149 0.00000 0.00000 0.00000 0.00000 3.14150 D111 -3.13895 -0.00000 0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000347 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-5.238356D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695218 5.257345 7.294675 2 9 0 -1.100800 8.022624 3.890881 3 9 0 3.912788 9.708390 3.997513 4 8 0 3.114895 5.640137 4.848042 5 1 0 3.295265 5.419609 3.912562 6 7 0 5.250532 7.453946 0.932582 7 7 0 4.383846 6.031076 2.448343 8 7 0 4.972036 7.081513 3.069446 9 7 0 2.056556 7.510322 8.469264 10 7 0 -0.504479 9.396240 15.391954 11 6 0 4.574725 6.304218 1.169942 12 6 0 5.477688 7.916558 2.150314 13 6 0 4.954530 7.172640 4.519337 14 6 0 3.552117 6.930103 5.046578 15 6 0 2.440532 8.033170 4.940773 16 6 0 1.079866 7.561363 4.598007 17 6 0 0.133640 8.438791 4.214199 18 6 0 0.374052 9.858593 4.381533 19 6 0 1.662483 10.257963 4.341346 20 6 0 2.679060 9.399448 4.452119 21 6 0 3.098812 7.552787 6.298596 22 6 0 2.318403 6.883494 7.359215 23 6 0 1.041519 5.476965 8.864611 24 6 0 1.332532 6.725927 9.338969 25 6 0 0.939162 7.282753 10.647953 26 6 0 0.403064 6.470687 11.655036 27 6 0 0.027936 7.009335 12.875180 28 6 0 0.191271 8.379790 13.107639 29 6 0 0.732469 9.200508 12.112312 30 6 0 1.102084 8.651021 10.894687 31 6 0 -0.193514 8.942220 14.371072 32 1 0 4.213600 5.650011 0.389930 33 1 0 5.989157 8.831499 2.408652 34 1 0 0.850599 6.506683 4.674662 35 1 0 -0.454860 10.488561 4.698802 36 1 0 3.738245 8.328418 6.707348 37 1 0 0.478223 4.686911 9.339025 38 1 0 0.285182 5.404498 11.496216 39 1 0 -0.384963 6.373611 13.650016 40 1 0 0.859572 10.261541 12.294758 41 1 0 1.521785 9.280151 10.118998 42 1 0 5.338631 8.148609 4.802755 43 1 0 5.601539 6.395965 4.935156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200990 0.000000 3 F 5.966632 5.290486 0.000000 4 O 2.854474 4.936040 4.232106 0.000000 5 H 3.745019 5.108967 4.333843 0.977900 0.000000 6 N 7.611934 7.029534 4.033098 4.814735 4.103885 7 N 5.595919 6.010700 4.018017 2.742558 1.924276 8 N 5.649574 6.199983 2.980571 2.947871 2.506857 9 N 2.566346 5.585064 5.317298 4.210810 5.164205 10 N 9.356017 11.598151 12.224687 11.763599 12.729025 11 C 6.848346 6.524416 4.474562 4.012546 3.153016 12 C 6.916860 6.805684 3.011929 4.247661 3.755428 13 C 4.689773 6.146906 2.790619 2.416790 2.488866 14 C 3.361567 4.917202 2.991572 1.376442 1.906189 15 C 3.715044 3.693700 2.421495 2.487966 2.935726 16 C 3.599885 2.338395 3.604965 2.809799 3.156728 17 C 4.695685 1.342226 3.992593 4.137887 4.382045 18 C 5.603870 2.405558 3.562680 5.052250 5.334604 19 C 5.807703 3.582651 2.341821 4.867296 5.124403 20 C 5.119090 4.061770 1.350629 3.805145 4.063243 21 C 2.869024 4.863597 3.256405 2.400541 3.206587 22 C 1.742666 5.001791 4.671525 2.913130 3.869966 23 C 1.714717 5.983970 7.059589 4.523090 5.441089 24 C 2.543111 6.106079 6.639575 4.952190 5.916475 25 C 3.989784 7.096963 7.678185 6.408664 7.374823 26 C 4.706868 8.059294 9.024331 7.374212 8.331596 27 C 6.082051 9.111445 10.059322 8.708557 9.671152 28 C 6.767723 9.313734 9.930220 9.180099 10.146275 29 C 6.299608 8.505305 8.730541 8.433376 9.386108 30 C 4.982864 7.368913 7.522573 7.048315 8.000133 31 C 8.198842 10.559509 11.182999 10.608366 11.574144 32 H 7.360159 6.791819 5.438344 4.591516 3.647652 33 H 7.421974 7.288262 2.757666 4.939311 4.599977 34 H 3.023027 2.592364 4.481793 2.430638 2.781891 35 H 6.223103 2.674101 4.491862 6.022677 6.354202 36 H 3.735024 5.607348 3.045981 3.327528 4.058106 37 H 2.446598 6.580469 8.095878 5.294300 6.157847 38 H 4.434276 8.161903 9.376223 7.229178 8.159205 39 H 6.779644 9.923326 11.079813 9.500618 10.453335 40 H 7.123280 8.915210 8.858464 9.049721 9.981889 41 H 4.918318 6.873775 6.585808 6.600810 7.521228 42 H 5.276697 6.504895 2.261495 3.352534 3.523525 43 H 4.703523 6.975520 3.834477 2.600435 2.705156 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185733 6.622382 6.151580 0.000000 10 N 15.683306 14.239281 13.681900 7.618348 0.000000 11 C 1.354596 1.321116 2.090492 7.815111 15.415074 12 C 1.322301 2.200080 1.340816 7.197104 14.605370 13 C 3.609925 2.432666 1.452858 4.910622 12.367659 14 C 4.481516 2.872429 2.438883 3.779965 11.382645 15 C 4.929218 3.741264 3.288773 3.587625 10.943411 16 C 5.553497 4.228370 4.209007 3.992888 11.062831 17 C 6.158045 5.194188 5.153906 4.760802 11.236820 18 C 6.438761 5.870737 5.529485 5.005471 11.055088 19 C 5.688258 5.371764 4.760327 4.974387 11.293991 20 C 4.773320 4.274031 3.541518 4.482606 11.393635 21 C 5.782195 4.334901 3.762776 2.408298 9.953450 22 C 7.086918 5.395307 5.048079 1.301417 8.877356 23 C 9.194635 7.255803 7.183835 2.306760 7.768979 24 C 9.303122 7.567963 7.258054 1.376907 6.866135 25 C 10.630411 8.981434 8.587104 2.459074 5.390405 26 C 11.808292 10.040074 9.744792 3.736846 4.831879 27 C 13.042194 11.342393 10.981884 4.876309 3.509264 28 C 13.216857 11.692508 11.194042 5.074425 2.595252 29 C 12.183995 10.806024 10.209677 4.228680 3.510613 30 C 10.857538 9.432645 8.869853 2.845151 4.833405 31 C 14.575514 13.098796 12.564709 6.476457 1.159755 32 H 2.150321 2.100300 3.131170 8.566752 16.166485 33 H 2.149884 3.228152 2.129233 7.344513 14.527641 34 H 5.853194 4.203158 4.460201 4.106169 11.182402 35 H 7.479626 6.953187 6.611655 5.421577 10.748913 36 H 6.033211 4.881978 4.038731 2.569378 9.724368 37 H 10.054835 8.033815 8.076887 3.349518 7.731845 38 H 11.850962 9.952671 9.787208 4.090807 5.633324 39 H 13.952027 12.179342 11.880532 5.838949 3.490690 40 H 12.500487 11.281367 10.589209 4.861727 3.493136 41 H 10.081112 8.808339 8.150732 2.477882 5.650069 42 H 3.933009 3.307388 2.068199 4.962128 12.158521 43 H 4.154892 2.792877 2.084976 5.128217 12.475164 11 12 13 14 15 11 C 0.000000 12 C 2.091916 0.000000 13 C 3.480927 2.537593 0.000000 14 C 4.057803 3.615144 1.517752 0.000000 15 C 4.665106 4.126085 2.690410 1.569577 0.000000 16 C 5.054312 5.045612 3.894909 2.590701 1.480373 17 C 5.791989 5.752495 4.993719 3.828182 2.452385 18 C 6.371306 5.898893 5.311696 4.372463 2.813407 19 C 5.845601 4.983833 4.515360 3.891365 2.431949 20 C 4.893534 3.915302 3.184487 2.685754 1.470508 21 C 5.480906 4.795793 2.598840 1.469956 1.583599 22 C 6.613142 6.179075 3.885574 2.621548 2.680585 23 C 8.507397 8.409102 6.088381 4.795006 4.887528 24 C 8.799014 8.383119 6.045434 4.836617 4.720241 25 C 10.198408 9.654522 7.327704 6.190904 5.948878 26 C 11.285728 10.871159 8.492749 7.334801 7.188460 27 C 12.577085 12.064229 9.701449 8.585635 8.356057 28 C 12.885312 12.174719 9.894685 8.853111 8.478032 29 C 11.953530 11.108873 8.921397 7.939128 7.463989 30 C 10.589493 9.805580 7.594211 6.569976 6.133700 31 C 14.281631 13.511531 11.255686 10.248149 9.833368 32 H 1.080193 3.135938 4.463113 4.874482 5.434463 33 H 3.149948 1.079563 2.877022 4.063634 4.431896 34 H 5.117926 5.456193 4.160514 2.759675 2.220105 35 H 7.433593 6.950188 6.347365 5.370236 3.804049 36 H 5.954825 4.895085 2.757275 2.179010 2.211791 37 H 9.280675 9.332891 7.031755 5.736361 5.864532 38 H 11.217914 10.982643 8.579393 7.389057 7.384395 39 H 13.429652 12.999790 10.607448 9.477839 9.305293 40 H 12.378380 11.390158 9.314890 8.419287 7.845137 41 H 9.912730 9.000472 6.897938 5.947640 5.404913 42 H 4.145197 2.666202 1.086450 2.176198 2.903679 43 H 3.903793 3.175357 1.093046 2.120813 3.559836 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449702 0.000000 19 C 2.770735 2.379688 1.349506 0.000000 20 C 2.440750 2.731050 2.351353 1.335196 0.000000 21 C 2.639739 3.731214 4.051690 3.634811 2.644963 22 C 3.101250 4.133191 4.636627 4.574364 3.861516 23 C 4.748694 5.587753 6.304139 6.610860 6.126785 24 C 4.820634 5.534845 5.942092 6.128653 5.730807 25 C 6.057993 6.586234 6.798700 7.010589 6.774659 26 C 7.172816 7.701433 8.023876 8.331846 8.101840 27 C 8.361991 8.778788 8.965496 9.276403 9.148172 28 C 8.594956 8.893823 8.852412 9.085147 9.063488 29 C 7.698849 7.957324 7.767013 7.897535 7.906159 30 C 6.390307 6.753654 6.664041 6.770715 6.674854 31 C 9.951938 10.174603 10.047525 10.284518 10.336652 32 H 5.584037 6.248872 6.956090 6.584460 5.737114 33 H 5.523373 6.140138 6.039584 4.948759 3.931293 34 H 1.082030 2.111658 3.398282 3.852578 3.429415 35 H 3.306665 2.186945 1.088400 2.159651 3.326932 36 H 3.479177 4.384194 4.366766 3.691870 2.712017 37 H 5.576890 6.360753 7.164766 7.577327 7.136774 38 H 7.271099 7.890353 8.394378 8.754727 8.444500 39 H 9.246370 9.673085 9.931062 10.292307 10.156045 40 H 8.159625 8.315338 7.938340 7.993838 8.096958 41 H 5.799213 6.123846 5.879660 5.861500 5.785070 42 H 4.303935 5.246193 5.267686 4.263372 2.959875 43 H 4.681597 5.881397 6.294673 5.548315 4.218426 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889206 2.423834 0.000000 24 C 3.612105 2.217249 1.367338 0.000000 25 C 4.863528 3.588525 2.540012 1.475884 0.000000 26 C 6.093393 4.721547 3.030112 2.508630 1.400381 27 C 7.278535 5.973939 4.411369 3.779826 2.421906 28 C 7.449885 6.309356 5.210816 4.270903 2.795154 29 C 6.489519 5.520478 4.950541 3.764978 2.421746 30 C 5.130018 4.135594 3.768224 2.485830 1.399849 31 C 8.828069 7.727498 6.622267 5.706385 4.230650 32 H 6.306794 7.326950 9.050539 9.462740 10.891044 33 H 5.012072 6.463531 8.798376 8.610858 9.787090 34 H 2.964111 3.082736 4.318847 4.694261 6.024146 35 H 4.879210 5.269278 6.686494 6.235650 6.900210 36 H 1.085153 2.128071 4.478493 3.909074 4.945366 37 H 4.932032 3.482942 1.080072 2.210753 2.943493 38 H 6.288633 4.841094 2.739095 2.738034 2.162194 39 H 8.220129 6.866029 5.073355 4.653928 3.404737 40 H 6.950216 6.156214 5.889923 4.632596 3.404626 41 H 4.479539 3.740985 4.033407 2.677372 2.146821 42 H 2.758502 4.154249 6.488569 6.216919 7.366910 43 H 3.075849 4.110077 6.089249 6.142219 7.426991 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454822 3.721374 32 H 11.920416 13.238165 13.615100 12.733364 11.359468 33 H 11.057734 12.182144 12.177350 11.042190 9.794327 34 H 6.994798 8.256993 8.663622 7.911339 6.584082 35 H 8.078894 8.898947 8.693270 7.617674 6.647527 36 H 6.249337 7.317686 7.317608 6.245708 4.958550 37 H 2.924279 4.254504 5.284141 5.303614 4.303888 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406544 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871012 3.393065 2.145382 1.083350 42 H 8.609820 9.729618 9.773426 8.703611 7.437229 43 H 8.496264 9.720352 9.999802 9.115091 7.800409 31 32 33 34 35 31 C 0.000000 32 H 15.024435 0.000000 33 H 13.466149 4.165298 0.000000 34 H 10.051984 5.513855 6.078186 0.000000 35 H 9.798585 7.985767 7.036760 4.190484 0.000000 36 H 8.635285 6.878198 4.878369 3.973541 5.126656 37 H 6.624227 9.745097 9.776404 5.020609 7.487420 38 H 4.583604 11.783138 11.263369 6.933116 8.520575 39 H 2.674758 14.053479 13.154425 9.060977 9.852001 40 H 2.675944 13.200025 11.229103 8.494993 7.712186 41 H 4.597454 10.727468 8.922339 6.146822 5.894566 42 H 11.080936 5.194393 2.573180 4.780666 6.249058 43 H 11.362331 4.810603 3.530623 4.759364 7.313356 36 37 38 39 40 36 H 0.000000 37 H 5.551039 0.000000 38 H 6.588339 2.281593 0.000000 39 H 8.307994 4.709001 2.455021 0.000000 40 H 6.575932 6.321256 4.955649 4.301348 0.000000 41 H 4.178259 4.774436 4.294951 4.954973 2.477011 42 H 2.494201 7.495643 8.824393 10.685700 8.980900 43 H 3.216660 6.968737 8.502597 10.572961 9.570406 41 42 43 41 H 0.000000 42 H 6.641622 0.000000 43 H 7.199663 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248734 0.0642516 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8906881569 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8565710716 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000064 0.000040 -0.000029 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1757. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2460 1722. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1757. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3240 1117. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 4 cycles NFock= 4 Conv=0.92D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001517 -0.000000382 0.000000146 2 9 -0.000000065 -0.000002237 0.000000011 3 9 -0.000001193 0.000000987 -0.000000086 4 8 0.000001344 0.000000675 0.000000034 5 1 0.000001589 0.000000641 0.000000258 6 7 0.000000351 0.000002021 0.000000054 7 7 0.000001025 0.000001137 0.000000170 8 7 0.000000772 0.000001627 -0.000000016 9 7 0.000000123 0.000000043 0.000000128 10 7 -0.000001546 -0.000001346 -0.000000162 11 6 0.000001146 0.000001354 0.000000480 12 6 -0.000000243 0.000001982 -0.000000139 13 6 0.000000180 0.000001873 0.000000053 14 6 0.000000248 0.000000095 0.000000145 15 6 0.000000270 0.000000683 -0.000000049 16 6 -0.000000125 -0.000000793 -0.000000003 17 6 -0.000000647 -0.000001631 -0.000000201 18 6 -0.000001068 -0.000000941 -0.000000065 19 6 -0.000001696 -0.000000545 0.000000016 20 6 -0.000001624 0.000000110 -0.000000270 21 6 0.000000104 0.000000632 -0.000000131 22 6 0.000000518 0.000000087 0.000000010 23 6 0.000001435 -0.000000675 0.000000017 24 6 0.000000364 -0.000000537 0.000000009 25 6 0.000000160 -0.000000590 -0.000000037 26 6 0.000000623 -0.000000989 -0.000000116 27 6 0.000000150 -0.000001140 0.000000095 28 6 -0.000000720 -0.000001131 -0.000000191 29 6 -0.000001220 -0.000000594 -0.000000097 30 6 -0.000000772 -0.000000679 -0.000000119 31 6 -0.000001137 -0.000001264 -0.000000014 32 1 0.000001449 0.000001107 0.000000189 33 1 -0.000000633 0.000002287 0.000000113 34 1 0.000000805 -0.000001066 -0.000000098 35 1 -0.000001865 -0.000001871 -0.000000210 36 1 -0.000000633 0.000001114 0.000000072 37 1 0.000001856 -0.000000954 0.000000026 38 1 0.000001252 -0.000000988 0.000000034 39 1 0.000000530 -0.000001351 -0.000000062 40 1 -0.000001955 -0.000000662 -0.000000139 41 1 -0.000001217 -0.000000295 -0.000000092 42 1 -0.000000288 0.000002046 0.000000053 43 1 0.000000838 0.000002161 0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002287 RMS 0.000000927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000098 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 44 133 DE= 0.00D+00 DEPred=-5.24D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00195 0.00307 0.00322 0.00569 0.00932 Eigenvalues --- 0.01166 0.01312 0.01507 0.01635 0.01819 Eigenvalues --- 0.01860 0.01910 0.01972 0.02038 0.02070 Eigenvalues --- 0.02103 0.02149 0.02154 0.02169 0.02176 Eigenvalues --- 0.02208 0.02216 0.02254 0.02285 0.02433 Eigenvalues --- 0.02445 0.02525 0.02594 0.02605 0.02723 Eigenvalues --- 0.03126 0.03572 0.04273 0.05117 0.05483 Eigenvalues --- 0.05737 0.05802 0.06628 0.06855 0.07331 Eigenvalues --- 0.07363 0.08198 0.09202 0.10120 0.11997 Eigenvalues --- 0.12779 0.14173 0.15534 0.15785 0.15872 Eigenvalues --- 0.15925 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16609 0.17457 0.18588 0.19348 0.20470 Eigenvalues --- 0.21968 0.22318 0.22889 0.23255 0.23794 Eigenvalues --- 0.23889 0.24226 0.24485 0.24785 0.25041 Eigenvalues --- 0.25119 0.25224 0.25939 0.26939 0.27751 Eigenvalues --- 0.29639 0.29964 0.30734 0.31032 0.32158 Eigenvalues --- 0.33172 0.33919 0.34386 0.34867 0.35003 Eigenvalues --- 0.35083 0.35281 0.35320 0.35383 0.35431 Eigenvalues --- 0.35449 0.35475 0.35576 0.35707 0.35819 Eigenvalues --- 0.36169 0.36246 0.36644 0.40320 0.42261 Eigenvalues --- 0.42538 0.43503 0.43985 0.45848 0.46584 Eigenvalues --- 0.46606 0.48021 0.48123 0.49045 0.49574 Eigenvalues --- 0.50526 0.50709 0.51537 0.52286 0.53825 Eigenvalues --- 0.54215 0.56318 0.56695 0.58158 0.60172 Eigenvalues --- 0.64053 0.68519 1.28469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-1.92277118D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44537 0.55463 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002787 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24035 -0.00000 -0.00000 -0.00000 -0.00000 3.24035 R3 2.53644 -0.00000 -0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 0.00000 -0.00000 0.00000 -0.00000 2.55232 R5 1.84796 -0.00000 -0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 -0.00000 -0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 0.00000 0.00000 0.00000 0.00000 2.55982 R8 2.49879 -0.00000 -0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 -0.00000 0.00000 -0.00000 0.00000 2.55997 R10 2.49655 -0.00000 -0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 0.00000 -0.00000 0.00000 0.00000 2.53378 R12 2.74550 -0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 0.00000 -0.00000 0.00000 0.00000 2.45932 R14 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R15 2.19162 0.00000 0.00000 -0.00000 0.00000 2.19162 R16 2.04127 -0.00000 -0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 -0.00000 -0.00000 0.00000 -0.00000 2.04008 R18 2.86814 0.00000 0.00000 0.00000 0.00000 2.86814 R19 2.05309 0.00000 0.00000 -0.00000 0.00000 2.05309 R20 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R21 2.96607 0.00000 -0.00000 0.00000 -0.00000 2.96607 R22 2.77781 -0.00000 0.00000 -0.00000 0.00000 2.77781 R23 2.79750 0.00000 0.00000 0.00000 0.00000 2.79750 R24 2.77886 -0.00000 0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 -0.00000 0.00000 0.00000 0.00000 2.99257 R26 2.54414 -0.00000 -0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R28 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R29 2.55020 -0.00000 -0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 -0.00000 -0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 -0.00000 -0.00000 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0.02199 D91 0.00888 0.00000 0.00000 -0.00000 0.00000 0.00888 D92 -3.12012 -0.00000 -0.00000 0.00000 -0.00000 -3.12012 D93 3.13416 -0.00000 -0.00000 0.00000 -0.00000 3.13416 D94 -0.00643 -0.00000 -0.00000 0.00000 -0.00000 -0.00643 D95 -0.00693 -0.00000 -0.00000 0.00000 -0.00000 -0.00693 D96 3.13567 0.00000 0.00000 0.00000 0.00000 3.13567 D97 -0.00477 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14008 -0.00000 -0.00000 0.00000 -0.00000 -3.14008 D99 3.12442 0.00000 0.00000 -0.00000 0.00000 3.12443 D100 -0.01088 0.00000 0.00000 -0.00000 0.00000 -0.01088 D101 -0.00138 -0.00000 -0.00000 0.00000 -0.00000 -0.00138 D102 -3.13954 -0.00000 -0.00000 0.00000 -0.00000 -3.13954 D103 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D104 -0.00421 -0.00000 -0.00000 0.00000 -0.00000 -0.00421 D105 0.00330 0.00000 0.00000 -0.00000 0.00000 0.00330 D106 -3.14002 -0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D107 3.14145 0.00000 0.00000 -0.00000 0.00000 3.14145 D108 -0.00186 0.00000 0.00000 -0.00000 0.00000 -0.00186 D109 0.00091 -0.00000 0.00000 -0.00000 0.00000 0.00091 D110 3.14150 -0.00000 -0.00000 0.00000 -0.00000 3.14150 D111 -3.13895 0.00000 0.00000 -0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 -0.00000 0.00000 -0.00000 0.00163 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 0.000028 0.000004 NO Predicted change in Energy=-4.223770D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695256 5.257333 7.294681 2 9 0 -1.100815 8.022647 3.890959 3 9 0 3.912779 9.708388 3.997482 4 8 0 3.114899 5.640136 4.848035 5 1 0 3.295270 5.419607 3.912556 6 7 0 5.250520 7.453935 0.932565 7 7 0 4.383848 6.031066 2.448335 8 7 0 4.972036 7.081507 3.069431 9 7 0 2.056572 7.510319 8.469262 10 7 0 -0.504538 9.396255 15.391920 11 6 0 4.574719 6.304204 1.169933 12 6 0 5.477679 7.916552 2.150294 13 6 0 4.954533 7.172641 4.519322 14 6 0 3.552123 6.930102 5.046571 15 6 0 2.440541 8.033171 4.940776 16 6 0 1.079866 7.561369 4.598030 17 6 0 0.133634 8.438805 4.214254 18 6 0 0.374055 9.858605 4.381600 19 6 0 1.662486 10.257969 4.341386 20 6 0 2.679063 9.399449 4.452124 21 6 0 3.098830 7.552783 6.298594 22 6 0 2.318426 6.883488 7.359216 23 6 0 1.041552 5.476954 8.864614 24 6 0 1.332553 6.725921 9.338968 25 6 0 0.939170 7.282751 10.647947 26 6 0 0.403057 6.470689 11.655025 27 6 0 0.027914 7.009340 12.875163 28 6 0 0.191247 8.379796 13.107620 29 6 0 0.732459 9.200511 12.112298 30 6 0 1.102091 8.651019 10.894679 31 6 0 -0.193558 8.942231 14.371045 32 1 0 4.213594 5.649993 0.389924 33 1 0 5.989145 8.831496 2.408627 34 1 0 0.850599 6.506689 4.674676 35 1 0 -0.454847 10.488573 4.698897 36 1 0 3.738266 8.328413 6.707344 37 1 0 0.478262 4.686897 9.339031 38 1 0 0.285174 5.404499 11.496207 39 1 0 -0.384999 6.373619 13.649995 40 1 0 0.859561 10.261544 12.294742 41 1 0 1.521802 9.280146 10.118994 42 1 0 5.338632 8.148613 4.802735 43 1 0 5.601546 6.395970 4.935143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200989 0.000000 3 F 5.966642 5.290481 0.000000 4 O 2.854470 4.936051 4.232106 0.000000 5 H 3.745016 5.108996 4.333840 0.977900 0.000000 6 N 7.611930 7.029579 4.033091 4.814732 4.103880 7 N 5.595914 6.010747 4.018017 2.742557 1.924273 8 N 5.649569 6.200014 2.980571 2.947871 2.506854 9 N 2.566346 5.585018 5.317314 4.210810 5.164205 10 N 9.356017 11.598036 12.224702 11.763599 12.729025 11 C 6.848342 6.524471 4.474558 4.012542 3.153012 12 C 6.916855 6.805714 3.011925 4.247659 3.755424 13 C 4.689767 6.146917 2.790624 2.416791 2.488865 14 C 3.361563 4.917207 2.991577 1.376442 1.906189 15 C 3.715049 3.693701 2.421496 2.487966 2.935730 16 C 3.599890 2.338396 3.604961 2.809804 3.156745 17 C 4.695684 1.342226 3.992589 4.137894 4.382068 18 C 5.603866 2.405558 3.562679 5.052254 5.334623 19 C 5.807700 3.582650 2.341821 4.867297 5.124415 20 C 5.119095 4.061769 1.350629 3.805146 4.063249 21 C 2.869024 4.863588 3.256419 2.400542 3.206588 22 C 1.742666 5.001769 4.671539 2.913129 3.869966 23 C 1.714717 5.983940 7.059600 4.523086 5.441086 24 C 2.543111 6.106028 6.639590 4.952188 5.916474 25 C 3.989784 7.096891 7.678200 6.408663 7.374822 26 C 4.706869 8.059214 9.024346 7.374213 8.331596 27 C 6.082051 9.111352 10.059337 8.708558 9.671153 28 C 6.767723 9.313636 9.930235 9.180099 10.146274 29 C 6.299608 8.505214 8.730556 8.433374 9.386106 30 C 4.982864 7.368835 7.522588 7.048313 8.000131 31 C 8.198843 10.559401 11.183014 10.608366 11.574143 32 H 7.360154 6.791883 5.438339 4.591512 3.647647 33 H 7.421970 7.288283 2.757661 4.939309 4.599973 34 H 3.023038 2.592365 4.481787 2.430643 2.781904 35 H 6.223094 2.674103 4.491862 6.022679 6.354221 36 H 3.735022 5.607336 3.046003 3.327529 4.058108 37 H 2.446597 6.580440 8.095889 5.294295 6.157843 38 H 4.434277 8.161829 9.376239 7.229181 8.159208 39 H 6.779644 9.923228 11.079828 9.500620 10.453336 40 H 7.123280 8.915116 8.858479 9.049719 9.981887 41 H 4.918318 6.873706 6.585824 6.600806 7.521225 42 H 5.276692 6.504896 2.261501 3.352535 3.523523 43 H 4.703511 6.975532 3.834482 2.600440 2.705158 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185736 6.622383 6.151583 0.000000 10 N 15.683311 14.239284 13.681910 7.618349 0.000000 11 C 1.354596 1.321116 2.090491 7.815112 15.415076 12 C 1.322301 2.200080 1.340816 7.197107 14.605380 13 C 3.609925 2.432666 1.452857 4.910624 12.367672 14 C 4.481517 2.872431 2.438885 3.779965 11.382648 15 C 4.929224 3.741274 3.288779 3.587620 10.943395 16 C 5.553515 4.228394 4.209023 3.992868 11.062785 17 C 6.158082 5.194227 5.153932 4.760763 11.236734 18 C 6.438804 5.870776 5.529511 5.005427 11.054992 19 C 5.688291 5.371793 4.760347 4.974359 11.293930 20 C 4.773334 4.274046 3.541528 4.482600 11.393615 21 C 5.782198 4.334904 3.762778 2.408298 9.953453 22 C 7.086919 5.395307 5.048080 1.301417 8.877357 23 C 9.194632 7.255799 7.183832 2.306760 7.768979 24 C 9.303122 7.567962 7.258056 1.376907 6.866135 25 C 10.630413 8.981434 8.587107 2.459074 5.390406 26 C 11.808294 10.040075 9.744798 3.736848 4.831879 27 C 13.042198 11.342395 10.981891 4.876310 3.509264 28 C 13.216861 11.692510 11.194049 5.074426 2.595252 29 C 12.183998 10.806026 10.209683 4.228680 3.510613 30 C 10.857540 9.432646 8.869856 2.845150 4.833406 31 C 14.575519 13.098799 12.564718 6.476458 1.159755 32 H 2.150321 2.100299 3.131170 8.566753 16.166482 33 H 2.149884 3.228152 2.129233 7.344517 14.527655 34 H 5.853202 4.203173 4.460210 4.106157 11.182366 35 H 7.479672 6.953227 6.611680 5.421520 10.748785 36 H 6.033216 4.881981 4.038734 2.569382 9.724378 37 H 10.054830 8.033809 8.076883 3.349518 7.731845 38 H 11.850965 9.952673 9.787215 4.090810 5.633324 39 H 13.952031 12.179344 11.880541 5.838951 3.490691 40 H 12.500490 11.281369 10.589214 4.861726 3.493136 41 H 10.081114 8.808339 8.150734 2.477879 5.650070 42 H 3.933008 3.307388 2.068199 4.962132 12.158540 43 H 4.154893 2.792877 2.084976 5.128217 12.475182 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057804 3.615144 1.517752 0.000000 15 C 4.665116 4.126088 2.690408 1.569576 0.000000 16 C 5.054336 5.045625 3.894914 2.590703 1.480374 17 C 5.792034 5.752521 4.993727 3.828185 2.452385 18 C 6.371354 5.898921 5.311700 4.372464 2.813406 19 C 5.845637 4.983855 4.515361 3.891364 2.431947 20 C 4.893550 3.915311 3.184487 2.685755 1.470507 21 C 5.480909 4.795795 2.598837 1.469956 1.583599 22 C 6.613142 6.179075 3.885572 2.621547 2.680584 23 C 8.507393 8.409100 6.088378 4.795004 4.887527 24 C 8.799013 8.383121 6.045436 4.836617 4.720236 25 C 10.198408 9.654526 7.327709 6.190905 5.948869 26 C 11.285727 10.871165 8.492758 7.334804 7.188451 27 C 12.577085 12.064236 9.701460 8.585639 8.356045 28 C 12.885313 12.174726 9.894695 8.853113 8.478019 29 C 11.953531 11.108878 8.921404 7.939128 7.463976 30 C 10.589494 9.805584 7.594215 6.569976 6.133689 31 C 14.281632 13.511540 11.255698 10.248152 9.833353 32 H 1.080193 3.135937 4.463112 4.874482 5.434474 33 H 3.149947 1.079563 2.877022 4.063634 4.431895 34 H 5.117939 5.456198 4.160518 2.759677 2.220106 35 H 7.433644 6.950218 6.347365 5.370233 3.804047 36 H 5.954830 4.895089 2.757274 2.179012 2.211791 37 H 9.280668 9.332887 7.031751 5.736358 5.864531 38 H 11.217914 10.982650 8.579404 7.389061 7.384388 39 H 13.429653 12.999798 10.607461 9.477843 9.305282 40 H 12.378381 11.390164 9.314896 8.419287 7.845123 41 H 9.912731 9.000474 6.897938 5.947638 5.404902 42 H 4.145196 2.666201 1.086450 2.176198 2.903673 43 H 3.903793 3.175358 1.093047 2.120813 3.559834 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770733 2.379687 1.349505 0.000000 20 C 2.440749 2.731049 2.351353 1.335196 0.000000 21 C 2.639736 3.731205 4.051676 3.634801 2.644964 22 C 3.101242 4.133172 4.636604 4.574350 3.861516 23 C 4.748684 5.587730 6.304113 6.610844 6.126784 24 C 4.820614 5.534805 5.942048 6.128626 5.730802 25 C 6.057963 6.586179 6.798639 7.010551 6.774649 26 C 7.172784 7.701373 8.023811 8.331805 8.101829 27 C 8.361954 8.778718 8.965419 9.276355 9.148158 28 C 8.594916 8.893748 8.852329 9.085094 9.063472 29 C 7.698811 7.957253 7.766932 7.897483 7.906143 30 C 6.390275 6.753593 6.663971 6.770671 6.674841 31 C 9.951895 10.174522 10.047435 10.284461 10.336634 32 H 5.584064 6.248924 6.956145 6.584501 5.737132 33 H 5.523380 6.140155 6.039603 4.948773 3.931296 34 H 1.082030 2.111658 3.398284 3.852577 3.429413 35 H 3.306665 2.186946 1.088400 2.159651 3.326932 36 H 3.479174 4.384182 4.366748 3.691857 2.712019 37 H 5.576881 6.360732 7.164743 7.577314 7.136773 38 H 7.271070 7.890298 8.394319 8.754691 8.444491 39 H 9.246331 9.673012 9.930984 10.292258 10.156030 40 H 8.159587 8.315265 7.938256 7.993784 8.096941 41 H 5.799185 6.123791 5.879595 5.861458 5.785059 42 H 4.303934 5.246191 5.267680 4.263364 2.959870 43 H 4.681602 5.881405 6.294674 5.548313 4.218425 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863529 3.588525 2.540012 1.475885 0.000000 26 C 6.093396 4.721549 3.030112 2.508630 1.400382 27 C 7.278538 5.973940 4.411369 3.779826 2.421907 28 C 7.449887 6.309356 5.210816 4.270903 2.795154 29 C 6.489519 5.520477 4.950541 3.764978 2.421746 30 C 5.130018 4.135594 3.768224 2.485830 1.399849 31 C 8.828071 7.727499 6.622267 5.706386 4.230651 32 H 6.306797 7.326950 9.050534 9.462738 10.891042 33 H 5.012073 6.463531 8.798375 8.610861 9.787096 34 H 2.964113 3.082734 4.318842 4.694247 6.024125 35 H 4.879191 5.269248 6.686459 6.235592 6.900129 36 H 1.085153 2.128072 4.478493 3.909077 4.945372 37 H 4.932031 3.482942 1.080072 2.210753 2.943493 38 H 6.288637 4.841097 2.739094 2.738035 2.162194 39 H 8.220133 6.866030 5.073354 4.653929 3.404737 40 H 6.950216 6.156214 5.889923 4.632596 3.404626 41 H 4.479537 3.740983 4.033408 2.677372 2.146821 42 H 2.758500 4.154248 6.488568 6.216923 7.366919 43 H 3.075843 4.110071 6.089244 6.142219 7.426996 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920412 13.238162 13.615098 12.733362 11.359467 33 H 11.057742 12.182155 12.177360 11.042198 9.794332 34 H 6.994774 8.256964 8.663591 7.911311 6.584059 35 H 8.078806 8.898845 8.693158 7.617566 6.647434 36 H 6.249345 7.317695 7.317617 6.245714 4.958555 37 H 2.924277 4.254502 5.284141 5.303615 4.303889 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406543 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609832 9.729633 9.773440 8.703621 7.437236 43 H 8.496275 9.720367 9.999814 9.115098 7.800411 31 32 33 34 35 31 C 0.000000 32 H 15.024432 0.000000 33 H 13.466162 4.165298 0.000000 34 H 10.051950 5.513871 6.078188 0.000000 35 H 9.798464 7.985828 7.036779 4.190486 0.000000 36 H 8.635295 6.878202 4.878372 3.973542 5.126631 37 H 6.624226 9.745089 9.776401 5.020605 7.487387 38 H 4.583604 11.783135 11.263379 6.933095 8.520496 39 H 2.674758 14.053475 13.154437 9.060946 9.851897 40 H 2.675944 13.200024 11.229111 8.494964 7.712074 41 H 4.597454 10.727468 8.922342 6.146802 5.894480 42 H 11.080953 5.194392 2.573179 4.780664 6.249047 43 H 11.362347 4.810604 3.530624 4.759370 7.313351 36 37 38 39 40 36 H 0.000000 37 H 5.551039 0.000000 38 H 6.588347 2.281588 0.000000 39 H 8.308004 4.708998 2.455021 0.000000 40 H 6.575937 6.321258 4.955649 4.301348 0.000000 41 H 4.178261 4.774438 4.294951 4.954973 2.477011 42 H 2.494201 7.495642 8.824407 10.685718 8.980909 43 H 3.216652 6.968730 8.502611 10.572978 9.570412 41 42 43 41 H 0.000000 42 H 6.641624 0.000000 43 H 7.199660 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248742 0.0642518 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8912843818 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8571672923 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000021 -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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2656. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1981 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2656. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2046 764. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001485 -0.000000237 0.000000036 2 9 -0.000000256 -0.000002304 -0.000000192 3 9 -0.000001189 0.000001071 0.000000017 4 8 0.000001367 0.000000580 0.000000097 5 1 0.000001537 0.000000621 0.000000148 6 7 0.000000328 0.000001805 0.000000209 7 7 0.000001077 0.000001207 0.000000149 8 7 0.000000552 0.000001799 0.000000097 9 7 0.000000099 -0.000000047 -0.000000012 10 7 -0.000001444 -0.000001362 0.000000003 11 6 0.000001033 0.000001360 0.000000082 12 6 -0.000000063 0.000001977 0.000000004 13 6 0.000000350 0.000001765 0.000000100 14 6 0.000000482 0.000000696 0.000000126 15 6 -0.000000408 0.000000176 0.000000020 16 6 0.000000132 -0.000000830 0.000000075 17 6 -0.000000302 -0.000001491 -0.000000083 18 6 -0.000001531 -0.000001339 -0.000000238 19 6 -0.000001694 -0.000000246 -0.000000225 20 6 -0.000001082 0.000000019 0.000000079 21 6 0.000000016 0.000000574 0.000000008 22 6 0.000000454 0.000000132 0.000000045 23 6 0.000001279 -0.000000670 0.000000019 24 6 0.000000522 -0.000000426 0.000000010 25 6 0.000000063 -0.000000648 -0.000000038 26 6 0.000000560 -0.000000982 0.000000029 27 6 0.000000228 -0.000000916 0.000000063 28 6 -0.000000746 -0.000000975 0.000000064 29 6 -0.000001321 -0.000000829 0.000000074 30 6 -0.000000865 -0.000000478 -0.000000048 31 6 -0.000001017 -0.000001451 -0.000000666 32 1 0.000001479 0.000001076 0.000000162 33 1 -0.000000683 0.000002272 0.000000076 34 1 0.000000799 -0.000000868 0.000000021 35 1 -0.000001845 -0.000001803 -0.000000285 36 1 -0.000000490 0.000001027 0.000000007 37 1 0.000001804 -0.000001011 0.000000072 38 1 0.000001297 -0.000001056 0.000000020 39 1 0.000000633 -0.000001395 -0.000000066 40 1 -0.000001936 -0.000000682 -0.000000188 41 1 -0.000001244 -0.000000284 -0.000000121 42 1 -0.000000305 0.000002006 0.000000087 43 1 0.000000845 0.000002167 0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002304 RMS 0.000000918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000429 RMS 0.000000087 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 44 134 DE= 3.18D-12 DEPred=-4.22D-11 R=-7.54D-02 Trust test=-7.54D-02 RLast= 8.98D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00185 0.00286 0.00330 0.00554 0.00954 Eigenvalues --- 0.01171 0.01313 0.01510 0.01637 0.01821 Eigenvalues --- 0.01861 0.01929 0.01971 0.02037 0.02065 Eigenvalues --- 0.02103 0.02148 0.02153 0.02168 0.02175 Eigenvalues --- 0.02207 0.02216 0.02255 0.02283 0.02432 Eigenvalues --- 0.02450 0.02528 0.02595 0.02602 0.02706 Eigenvalues --- 0.03145 0.03572 0.04229 0.05111 0.05491 Eigenvalues --- 0.05737 0.05799 0.06623 0.06866 0.07326 Eigenvalues --- 0.07365 0.08196 0.09206 0.10118 0.11997 Eigenvalues --- 0.12779 0.14267 0.15538 0.15784 0.15872 Eigenvalues --- 0.15927 0.15975 0.16002 0.16008 0.16126 Eigenvalues --- 0.16620 0.17460 0.18644 0.19348 0.20469 Eigenvalues --- 0.21970 0.22323 0.22891 0.23301 0.23793 Eigenvalues --- 0.23892 0.24234 0.24488 0.24782 0.25045 Eigenvalues --- 0.25119 0.25240 0.25943 0.26945 0.27783 Eigenvalues --- 0.29643 0.29963 0.30771 0.31038 0.32146 Eigenvalues --- 0.33174 0.34095 0.34389 0.34886 0.35002 Eigenvalues --- 0.35082 0.35282 0.35321 0.35388 0.35433 Eigenvalues --- 0.35450 0.35487 0.35574 0.35725 0.35823 Eigenvalues --- 0.36169 0.36285 0.36729 0.40354 0.42289 Eigenvalues --- 0.42538 0.43585 0.43989 0.45845 0.46578 Eigenvalues --- 0.46608 0.48034 0.48124 0.49048 0.49591 Eigenvalues --- 0.50540 0.50701 0.51527 0.52287 0.53825 Eigenvalues --- 0.54220 0.56314 0.56714 0.58164 0.60199 Eigenvalues --- 0.64048 0.68783 1.28509 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-1.82108942D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43356 0.56644 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001531 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 -0.00000 0.00000 0.00000 3.29316 R2 3.24035 0.00000 0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 0.00000 0.00000 -0.00000 0.00000 2.53644 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 -0.00000 0.00000 -0.00000 0.00000 1.84796 R6 2.60110 -0.00000 0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 0.00000 -0.00000 0.00000 0.00000 2.55982 R8 2.49879 -0.00000 0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 0.00000 -0.00000 0.00000 0.00000 2.55997 R10 2.49655 0.00000 0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 -0.00000 -0.00000 0.00000 -0.00000 2.53378 R12 2.74550 0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 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0.00000 2.52315 R32 2.79137 -0.00000 -0.00000 0.00000 -0.00000 2.79137 R33 2.05064 -0.00000 0.00000 -0.00000 0.00000 2.05064 R34 2.58389 0.00000 0.00000 -0.00000 0.00000 2.58389 R35 2.04104 0.00000 0.00000 -0.00000 -0.00000 2.04104 R36 2.78902 0.00000 -0.00000 0.00000 0.00000 2.78902 R37 2.64634 0.00000 -0.00000 0.00000 0.00000 2.64634 R38 2.64533 0.00000 0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 -0.00000 -0.00000 0.00000 0.00000 2.61822 R40 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 -0.00000 0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 -0.00000 -0.00000 -0.00000 -0.00000 2.64369 R44 2.71270 -0.00000 -0.00000 -0.00000 -0.00000 2.71270 R45 2.61928 -0.00000 -0.00000 0.00000 0.00000 2.61928 R46 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.55370 0.00000 0.00000 -0.00000 0.00000 1.55370 A2 1.86579 -0.00000 -0.00000 -0.00000 -0.00000 1.86579 A3 1.79392 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0.00091 0.00000 -0.00000 0.00000 0.00000 0.00091 D110 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 -0.00000 -0.00000 0.00000 0.00000 -3.13895 D112 0.00163 0.00000 0.00000 -0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.911539D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695237 5.257341 7.294677 2 9 0 -1.100807 8.022633 3.890916 3 9 0 3.912784 9.708389 3.997498 4 8 0 3.114898 5.640137 4.848041 5 1 0 3.295271 5.419608 3.912562 6 7 0 5.250520 7.453941 0.932574 7 7 0 4.383847 6.031070 2.448341 8 7 0 4.972037 7.081510 3.069439 9 7 0 2.056569 7.510320 8.469265 10 7 0 -0.504516 9.396247 15.391936 11 6 0 4.574719 6.304210 1.169940 12 6 0 5.477679 7.916556 2.150303 13 6 0 4.954532 7.172642 4.519330 14 6 0 3.552120 6.930103 5.046575 15 6 0 2.440536 8.033172 4.940774 16 6 0 1.079866 7.561366 4.598018 17 6 0 0.133637 8.438797 4.214222 18 6 0 0.374053 9.858599 4.381558 19 6 0 1.662484 10.257967 4.341360 20 6 0 2.679060 9.399449 4.452119 21 6 0 3.098820 7.552788 6.298595 22 6 0 2.318416 6.883493 7.359216 23 6 0 1.041538 5.476960 8.864613 24 6 0 1.332547 6.725924 9.338971 25 6 0 0.939170 7.282751 10.647953 26 6 0 0.403057 6.470688 11.655030 27 6 0 0.027920 7.009337 12.875171 28 6 0 0.191259 8.379792 13.107631 29 6 0 0.732471 9.200507 12.112310 30 6 0 1.102097 8.651018 10.894688 31 6 0 -0.193540 8.942224 14.371059 32 1 0 4.213593 5.650000 0.389930 33 1 0 5.989146 8.831499 2.408638 34 1 0 0.850599 6.506686 4.674670 35 1 0 -0.454855 10.488567 4.698837 36 1 0 3.738253 8.328420 6.707345 37 1 0 0.478245 4.686905 9.339028 38 1 0 0.285170 5.404500 11.496209 39 1 0 -0.384992 6.373616 13.650002 40 1 0 0.859577 10.261539 12.294757 41 1 0 1.521808 9.280146 10.119004 42 1 0 5.338631 8.148613 4.802745 43 1 0 5.601543 6.395970 4.935152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200989 0.000000 3 F 5.966635 5.290484 0.000000 4 O 2.854470 4.936045 4.232106 0.000000 5 H 3.745015 5.108983 4.333842 0.977900 0.000000 6 N 7.611928 7.029548 4.033092 4.814732 4.103881 7 N 5.595914 6.010722 4.018017 2.742557 1.924273 8 N 5.649570 6.199997 2.980571 2.947871 2.506855 9 N 2.566346 5.585048 5.317306 4.210809 5.164204 10 N 9.356017 11.598097 12.224696 11.763598 12.729024 11 C 6.848340 6.524437 4.474559 4.012542 3.153012 12 C 6.916855 6.805694 3.011925 4.247659 3.755425 13 C 4.689769 6.146911 2.790620 2.416790 2.488864 14 C 3.361564 4.917204 2.991574 1.376442 1.906188 15 C 3.715046 3.693700 2.421495 2.487966 2.935729 16 C 3.599887 2.338395 3.604963 2.809802 3.156738 17 C 4.695685 1.342226 3.992591 4.137891 4.382058 18 C 5.603870 2.405558 3.562679 5.052252 5.334614 19 C 5.807703 3.582651 2.341821 4.867297 5.124410 20 C 5.119092 4.061769 1.350629 3.805145 4.063247 21 C 2.869024 4.863593 3.256410 2.400541 3.206587 22 C 1.742666 5.001783 4.671531 2.913129 3.869965 23 C 1.714717 5.983958 7.059593 4.523085 5.441085 24 C 2.543111 6.106060 6.639583 4.952187 5.916473 25 C 3.989784 7.096935 7.678193 6.408662 7.374822 26 C 4.706869 8.059256 9.024339 7.374211 8.331595 27 C 6.082051 9.111401 10.059330 8.708556 9.671151 28 C 6.767723 9.313690 9.930229 9.180098 10.146273 29 C 6.299608 8.505270 8.730550 8.433374 9.386107 30 C 4.982864 7.368886 7.522581 7.048313 8.000131 31 C 8.198842 10.559459 11.183008 10.608365 11.574143 32 H 7.360151 6.791843 5.438341 4.591511 3.647647 33 H 7.421970 7.288267 2.757660 4.939310 4.599974 34 H 3.023031 2.592364 4.481790 2.430641 2.781900 35 H 6.223102 2.674101 4.491862 6.022680 6.354213 36 H 3.735023 5.607342 3.045989 3.327529 4.058107 37 H 2.446597 6.580457 8.095882 5.294295 6.157842 38 H 4.434277 8.161865 9.376231 7.229178 8.159205 39 H 6.779644 9.923276 11.079821 9.500618 10.453334 40 H 7.123280 8.915175 8.858474 9.049719 9.981888 41 H 4.918319 6.873756 6.585818 6.600807 7.521226 42 H 5.276694 6.504895 2.261496 3.352535 3.523523 43 H 4.703516 6.975525 3.834479 2.600437 2.705155 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185732 6.622381 6.151581 0.000000 10 N 15.683308 14.239282 13.681906 7.618349 0.000000 11 C 1.354596 1.321116 2.090491 7.815109 15.415073 12 C 1.322301 2.200081 1.340816 7.197104 14.605375 13 C 3.609925 2.432666 1.452857 4.910622 12.367667 14 C 4.481515 2.872429 2.438884 3.779964 11.382647 15 C 4.929217 3.741268 3.288776 3.587625 10.943404 16 C 5.553501 4.228381 4.209015 3.992883 11.062808 17 C 6.158056 5.194205 5.153918 4.760790 11.236781 18 C 6.438773 5.870754 5.529497 5.005459 11.055048 19 C 5.688267 5.371777 4.760336 4.974381 11.293967 20 C 4.773322 4.274038 3.541523 4.482607 11.393629 21 C 5.782194 4.334902 3.762777 2.408298 9.953453 22 C 7.086916 5.395306 5.048079 1.301417 8.877357 23 C 9.194630 7.255798 7.183832 2.306760 7.768979 24 C 9.303119 7.567961 7.258054 1.376907 6.866135 25 C 10.630410 8.981432 8.587105 2.459074 5.390406 26 C 11.808291 10.040073 9.744796 3.736848 4.831879 27 C 13.042194 11.342393 10.981888 4.876310 3.509264 28 C 13.216858 11.692508 11.194046 5.074426 2.595252 29 C 12.183996 10.806024 10.209680 4.228680 3.510612 30 C 10.857538 9.432645 8.869854 2.845151 4.833406 31 C 14.575515 13.098797 12.564714 6.476458 1.159755 32 H 2.150321 2.100299 3.131170 8.566749 16.166480 33 H 2.149884 3.228152 2.129233 7.344514 14.527650 34 H 5.853194 4.203164 4.460206 4.106166 11.182384 35 H 7.479639 6.953204 6.611666 5.421562 10.748861 36 H 6.033212 4.881979 4.038734 2.569379 9.724374 37 H 10.054828 8.033808 8.076883 3.349518 7.731844 38 H 11.850961 9.952670 9.787212 4.090809 5.633324 39 H 13.952027 12.179342 11.880538 5.838951 3.490690 40 H 12.500488 11.281367 10.589211 4.861726 3.493136 41 H 10.081111 8.808338 8.150733 2.477880 5.650069 42 H 3.933008 3.307388 2.068199 4.962129 12.158533 43 H 4.154894 2.792877 2.084976 5.128214 12.475174 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057801 3.615143 1.517752 0.000000 15 C 4.665108 4.126084 2.690409 1.569577 0.000000 16 C 5.054320 5.045615 3.894912 2.590702 1.480373 17 C 5.792005 5.752503 4.993723 3.828184 2.452385 18 C 6.371323 5.898901 5.311698 4.372464 2.813407 19 C 5.845614 4.983839 4.515361 3.891366 2.431949 20 C 4.893539 3.915303 3.184487 2.685755 1.470507 21 C 5.480906 4.795792 2.598838 1.469956 1.583599 22 C 6.613139 6.179073 3.885572 2.621547 2.680586 23 C 8.507391 8.409099 6.088378 4.795004 4.887528 24 C 8.799010 8.383118 6.045434 4.836616 4.720241 25 C 10.198406 9.654523 7.327705 6.190904 5.948875 26 C 11.285725 10.871162 8.492754 7.334802 7.188457 27 C 12.577083 12.064232 9.701456 8.585637 8.356052 28 C 12.885310 12.174722 9.894690 8.853112 8.478027 29 C 11.953529 11.108875 8.921400 7.939128 7.463986 30 C 10.589492 9.805581 7.594211 6.569976 6.133698 31 C 14.281630 13.511535 11.255693 10.248151 9.833362 32 H 1.080193 3.135937 4.463112 4.874480 5.434465 33 H 3.149947 1.079563 2.877022 4.063633 4.431893 34 H 5.117929 5.456192 4.160516 2.759676 2.220106 35 H 7.433611 6.950196 6.347366 5.370236 3.804049 36 H 5.954827 4.895086 2.757275 2.179012 2.211791 37 H 9.280667 9.332886 7.031751 5.736358 5.864531 38 H 11.217911 10.982647 8.579400 7.389059 7.384392 39 H 13.429650 12.999794 10.607456 9.477841 9.305288 40 H 12.378380 11.390161 9.314892 8.419287 7.845134 41 H 9.912729 9.000471 6.897935 5.947638 5.404912 42 H 4.145197 2.666202 1.086450 2.176198 2.903676 43 H 3.903794 3.175359 1.093047 2.120813 3.559835 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770735 2.379688 1.349505 0.000000 20 C 2.440750 2.731049 2.351352 1.335196 0.000000 21 C 2.639738 3.731211 4.051685 3.634807 2.644963 22 C 3.101248 4.133185 4.636621 4.574361 3.861517 23 C 4.748690 5.587745 6.304131 6.610856 6.126786 24 C 4.820627 5.534832 5.942079 6.128646 5.730808 25 C 6.057981 6.586214 6.798680 7.010578 6.774657 26 C 7.172801 7.701406 8.023850 8.331831 8.101837 27 C 8.361973 8.778756 8.965464 9.276385 9.148168 28 C 8.594938 8.893791 8.852380 9.085128 9.063484 29 C 7.698835 7.957298 7.766986 7.897519 7.906157 30 C 6.390297 6.753634 6.664020 6.770704 6.674853 31 C 9.951918 10.174567 10.047488 10.284496 10.336646 32 H 5.584045 6.248890 6.956109 6.584474 5.737118 33 H 5.523373 6.140141 6.039587 4.948760 3.931291 34 H 1.082030 2.111658 3.398284 3.852579 3.429414 35 H 3.306666 2.186946 1.088400 2.159651 3.326932 36 H 3.479175 4.384188 4.366758 3.691864 2.712018 37 H 5.576886 6.360745 7.164759 7.577324 7.136774 38 H 7.271083 7.890326 8.394352 8.754713 8.444497 39 H 9.246349 9.673049 9.931027 10.292286 10.156039 40 H 8.159611 8.315312 7.938312 7.993822 8.096956 41 H 5.799207 6.123833 5.879645 5.861492 5.785071 42 H 4.303935 5.246192 5.267683 4.263368 2.959873 43 H 4.681599 5.881401 6.294674 5.548315 4.218425 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863529 3.588525 2.540012 1.475885 0.000000 26 C 6.093396 4.721548 3.030112 2.508630 1.400382 27 C 7.278538 5.973940 4.411369 3.779826 2.421907 28 C 7.449887 6.309356 5.210816 4.270903 2.795154 29 C 6.489520 5.520478 4.950541 3.764978 2.421746 30 C 5.130018 4.135594 3.768224 2.485830 1.399849 31 C 8.828071 7.727498 6.622267 5.706386 4.230650 32 H 6.306793 7.326946 9.050532 9.462735 10.891039 33 H 5.012071 6.463530 8.798373 8.610858 9.787092 34 H 2.964112 3.082736 4.318845 4.694256 6.024138 35 H 4.879204 5.269270 6.686485 6.235634 6.900184 36 H 1.085153 2.128071 4.478493 3.909075 4.945369 37 H 4.932031 3.482942 1.080072 2.210753 2.943493 38 H 6.288637 4.841097 2.739094 2.738035 2.162194 39 H 8.220132 6.866030 5.073354 4.653928 3.404737 40 H 6.950216 6.156214 5.889923 4.632596 3.404626 41 H 4.479538 3.740984 4.033408 2.677372 2.146821 42 H 2.758501 4.154248 6.488568 6.216920 7.366914 43 H 3.075846 4.110072 6.089244 6.142216 7.426991 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920410 13.238160 13.615096 12.733361 11.359465 33 H 11.057738 12.182151 12.177355 11.042194 9.794328 34 H 6.994785 8.256977 8.663607 7.911329 6.584075 35 H 8.078861 8.898907 8.693228 7.617639 6.647501 36 H 6.249342 7.317692 7.317613 6.245711 4.958551 37 H 2.924278 4.254502 5.284140 5.303615 4.303889 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609827 9.729628 9.773434 8.703616 7.437231 43 H 8.496270 9.720360 9.999807 9.115091 7.800406 31 32 33 34 35 31 C 0.000000 32 H 15.024430 0.000000 33 H 13.466157 4.165298 0.000000 34 H 10.051967 5.513858 6.078184 0.000000 35 H 9.798538 7.985788 7.036763 4.190486 0.000000 36 H 8.635291 6.878198 4.878370 3.973542 5.126646 37 H 6.624226 9.745087 9.776400 5.020606 7.487411 38 H 4.583604 11.783132 11.263375 6.933103 8.520542 39 H 2.674758 14.053473 13.154432 9.060959 9.851957 40 H 2.675944 13.200023 11.229107 8.494983 7.712151 41 H 4.597454 10.727466 8.922339 6.146819 5.894547 42 H 11.080946 5.194392 2.573179 4.780665 6.249053 43 H 11.362339 4.810604 3.530625 4.759367 7.313355 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588346 2.281589 0.000000 39 H 8.308002 4.708998 2.455021 0.000000 40 H 6.575933 6.321257 4.955649 4.301348 0.000000 41 H 4.178256 4.774437 4.294951 4.954973 2.477011 42 H 2.494202 7.495641 8.824403 10.685712 8.980904 43 H 3.216657 6.968731 8.502606 10.572971 9.570406 41 42 43 41 H 0.000000 42 H 6.641620 0.000000 43 H 7.199655 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248738 0.0642517 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8909991451 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8568820603 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000007 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1312. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1805 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1312. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3133 1088. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 4 cycles NFock= 4 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 0.000001532 -0.000000327 0.000000118 2 9 -0.000000114 -0.000002250 -0.000000073 3 9 -0.000001305 0.000001005 -0.000000095 4 8 0.000001324 0.000000554 0.000000108 5 1 0.000001523 0.000000607 0.000000118 6 7 0.000000270 0.000001782 0.000000043 7 7 0.000001244 0.000001295 0.000000129 8 7 0.000000392 0.000001672 0.000000132 9 7 -0.000000076 0.000000062 0.000000047 10 7 -0.000001496 -0.000001395 -0.000000165 11 6 0.000000994 0.000001337 0.000000161 12 6 -0.000000032 0.000001972 0.000000128 13 6 0.000000353 0.000001731 0.000000097 14 6 0.000000510 0.000000881 0.000000037 15 6 -0.000000148 0.000000027 0.000000005 16 6 0.000000092 -0.000000808 -0.000000094 17 6 -0.000000623 -0.000001411 -0.000000154 18 6 -0.000001417 -0.000001263 -0.000000121 19 6 -0.000001713 -0.000000478 -0.000000119 20 6 -0.000001077 0.000000320 -0.000000038 21 6 0.000000089 0.000000568 0.000000030 22 6 0.000000418 0.000000111 0.000000020 23 6 0.000001313 -0.000000638 0.000000050 24 6 0.000000520 -0.000000489 0.000000001 25 6 0.000000070 -0.000000658 -0.000000027 26 6 0.000000591 -0.000000971 -0.000000007 27 6 0.000000160 -0.000001165 -0.000000056 28 6 -0.000000742 -0.000001043 -0.000000092 29 6 -0.000001221 -0.000000706 -0.000000127 30 6 -0.000000825 -0.000000525 -0.000000079 31 6 -0.000001102 -0.000001238 -0.000000139 32 1 0.000001498 0.000001069 0.000000145 33 1 -0.000000664 0.000002340 0.000000072 34 1 0.000000786 -0.000001001 0.000000014 35 1 -0.000001810 -0.000001841 -0.000000157 36 1 -0.000000437 0.000001023 0.000000026 37 1 0.000001840 -0.000000996 0.000000068 38 1 0.000001304 -0.000001042 0.000000030 39 1 0.000000583 -0.000001395 -0.000000037 40 1 -0.000001934 -0.000000632 -0.000000158 41 1 -0.000001204 -0.000000289 -0.000000082 42 1 -0.000000316 0.000002001 0.000000092 43 1 0.000000848 0.000002202 0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002340 RMS 0.000000916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000037 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 44 135 DE= -4.87D-11 DEPred=-2.91D-11 R= 1.67D+00 Trust test= 1.67D+00 RLast= 5.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00197 0.00309 0.00323 0.00560 0.00935 Eigenvalues --- 0.01167 0.01311 0.01507 0.01636 0.01819 Eigenvalues --- 0.01860 0.01912 0.01972 0.02038 0.02070 Eigenvalues --- 0.02103 0.02149 0.02154 0.02169 0.02176 Eigenvalues --- 0.02207 0.02216 0.02254 0.02284 0.02434 Eigenvalues --- 0.02446 0.02526 0.02594 0.02605 0.02718 Eigenvalues --- 0.03130 0.03572 0.04271 0.05115 0.05485 Eigenvalues --- 0.05737 0.05801 0.06628 0.06857 0.07330 Eigenvalues --- 0.07363 0.08197 0.09203 0.10121 0.11997 Eigenvalues --- 0.12779 0.14179 0.15534 0.15784 0.15872 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16609 0.17457 0.18572 0.19348 0.20470 Eigenvalues --- 0.21969 0.22322 0.22888 0.23257 0.23793 Eigenvalues --- 0.23890 0.24224 0.24487 0.24786 0.25043 Eigenvalues --- 0.25118 0.25228 0.25939 0.26943 0.27757 Eigenvalues --- 0.29644 0.29964 0.30744 0.31032 0.32156 Eigenvalues --- 0.33173 0.33943 0.34388 0.34864 0.35001 Eigenvalues --- 0.35082 0.35282 0.35320 0.35386 0.35432 Eigenvalues --- 0.35449 0.35480 0.35575 0.35707 0.35816 Eigenvalues --- 0.36169 0.36248 0.36649 0.40333 0.42270 Eigenvalues --- 0.42538 0.43519 0.43984 0.45846 0.46582 Eigenvalues --- 0.46607 0.48021 0.48123 0.49046 0.49578 Eigenvalues --- 0.50532 0.50707 0.51534 0.52288 0.53821 Eigenvalues --- 0.54211 0.56317 0.56695 0.58163 0.60179 Eigenvalues --- 0.64054 0.68542 1.28483 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-3.66960850D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67196 0.32804 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000654 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 -0.00000 0.00000 0.00000 3.29316 R2 3.24034 -0.00000 0.00000 0.00000 0.00000 3.24035 R3 2.53644 -0.00000 -0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 0.00000 -0.00000 0.00000 -0.00000 2.55232 R5 1.84796 0.00000 -0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 0.00000 -0.00000 0.00000 -0.00000 2.55982 R8 2.49879 0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 -0.00000 -0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 -0.00000 0.00000 -0.00000 0.00000 2.74550 R13 2.45932 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-0.00000 -0.00186 D109 0.00091 -0.00000 -0.00000 0.00000 -0.00000 0.00091 D110 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14150 D111 -3.13895 0.00000 -0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 0.00000 0.00000 0.00163 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=-4.643343D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695241 5.257339 7.294678 2 9 0 -1.100809 8.022640 3.890932 3 9 0 3.912783 9.708388 3.997492 4 8 0 3.114897 5.640137 4.848038 5 1 0 3.295269 5.419608 3.912559 6 7 0 5.250523 7.453938 0.932571 7 7 0 4.383847 6.031069 2.448339 8 7 0 4.972037 7.081509 3.069436 9 7 0 2.056569 7.510320 8.469263 10 7 0 -0.504520 9.396248 15.391932 11 6 0 4.574720 6.304208 1.169937 12 6 0 5.477682 7.916554 2.150300 13 6 0 4.954532 7.172641 4.519327 14 6 0 3.552121 6.930102 5.046573 15 6 0 2.440538 8.033171 4.940775 16 6 0 1.079866 7.561368 4.598023 17 6 0 0.133636 8.438801 4.214234 18 6 0 0.374055 9.858602 4.381573 19 6 0 1.662486 10.257968 4.341369 20 6 0 2.679062 9.399449 4.452121 21 6 0 3.098823 7.552785 6.298595 22 6 0 2.318418 6.883491 7.359216 23 6 0 1.041540 5.476959 8.864613 24 6 0 1.332547 6.725923 9.338969 25 6 0 0.939169 7.282751 10.647950 26 6 0 0.403062 6.470687 11.655030 27 6 0 0.027923 7.009337 12.875170 28 6 0 0.191255 8.379793 13.107627 29 6 0 0.732461 9.200509 12.112303 30 6 0 1.102088 8.651019 10.894683 31 6 0 -0.193544 8.942226 14.371055 32 1 0 4.213594 5.649998 0.389927 33 1 0 5.989149 8.831496 2.408635 34 1 0 0.850598 6.506688 4.674673 35 1 0 -0.454851 10.488570 4.698858 36 1 0 3.738259 8.328415 6.707345 37 1 0 0.478246 4.686904 9.339028 38 1 0 0.285181 5.404498 11.496211 39 1 0 -0.384984 6.373615 13.650003 40 1 0 0.859562 10.261543 12.294748 41 1 0 1.521795 9.280149 10.118996 42 1 0 5.338631 8.148611 4.802742 43 1 0 5.601544 6.395969 4.935148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200988 0.000000 3 F 5.966638 5.290483 0.000000 4 O 2.854471 4.936047 4.232106 0.000000 5 H 3.745017 5.108987 4.333841 0.977900 0.000000 6 N 7.611930 7.029562 4.033092 4.814733 4.103881 7 N 5.595915 6.010731 4.018016 2.742557 1.924273 8 N 5.649571 6.200003 2.980570 2.947871 2.506855 9 N 2.566346 5.585036 5.317309 4.210810 5.164205 10 N 9.356017 11.598076 12.224699 11.763599 12.729025 11 C 6.848342 6.524450 4.474558 4.012543 3.153012 12 C 6.916856 6.805703 3.011925 4.247660 3.755425 13 C 4.689769 6.146913 2.790621 2.416791 2.488865 14 C 3.361564 4.917205 2.991575 1.376442 1.906189 15 C 3.715047 3.693700 2.421496 2.487966 2.935730 16 C 3.599887 2.338395 3.604962 2.809803 3.156741 17 C 4.695684 1.342226 3.992591 4.137892 4.382061 18 C 5.603868 2.405558 3.562679 5.052253 5.334617 19 C 5.807702 3.582651 2.341821 4.867297 5.124411 20 C 5.119093 4.061769 1.350629 3.805146 4.063247 21 C 2.869024 4.863592 3.256413 2.400541 3.206588 22 C 1.742666 5.001777 4.671534 2.913130 3.869966 23 C 1.714717 5.983950 7.059596 4.523087 5.441087 24 C 2.543111 6.106047 6.639585 4.952188 5.916474 25 C 3.989784 7.096918 7.678196 6.408663 7.374823 26 C 4.706869 8.059244 9.024341 7.374212 8.331596 27 C 6.082051 9.111386 10.059333 8.708557 9.671152 28 C 6.767723 9.313671 9.930231 9.180099 10.146274 29 C 6.299608 8.505246 8.730553 8.433375 9.386107 30 C 4.982864 7.368863 7.522584 7.048314 8.000132 31 C 8.198842 10.559439 11.183011 10.608366 11.574143 32 H 7.360154 6.791859 5.438340 4.591512 3.647648 33 H 7.421972 7.288276 2.757662 4.939310 4.599974 34 H 3.023031 2.592364 4.481789 2.430641 2.781902 35 H 6.223099 2.674102 4.491862 6.022679 6.354215 36 H 3.735023 5.607340 3.045995 3.327529 4.058107 37 H 2.446597 6.580449 8.095885 5.294296 6.157844 38 H 4.434277 8.161857 9.376234 7.229179 8.159206 39 H 6.779644 9.923264 11.079823 9.500619 10.453335 40 H 7.123280 8.915148 8.858476 9.049720 9.981889 41 H 4.918318 6.873730 6.585820 6.600808 7.521227 42 H 5.276693 6.504895 2.261498 3.352535 3.523523 43 H 4.703515 6.975527 3.834480 2.600438 2.705157 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185735 6.622382 6.151582 0.000000 10 N 15.683310 14.239283 13.681907 7.618349 0.000000 11 C 1.354596 1.321116 2.090491 7.815111 15.415075 12 C 1.322301 2.200080 1.340816 7.197106 14.605377 13 C 3.609925 2.432666 1.452857 4.910623 12.367668 14 C 4.481516 2.872430 2.438884 3.779965 11.382647 15 C 4.929222 3.741271 3.288778 3.587623 10.943401 16 C 5.553509 4.228386 4.209018 3.992876 11.062800 17 C 6.158068 5.194213 5.153923 4.760780 11.236765 18 C 6.438786 5.870761 5.529502 5.005447 11.055029 19 C 5.688277 5.371782 4.760340 4.974373 11.293955 20 C 4.773328 4.274040 3.541525 4.482604 11.393624 21 C 5.782196 4.334902 3.762777 2.408298 9.953453 22 C 7.086918 5.395307 5.048080 1.301417 8.877356 23 C 9.194632 7.255800 7.183833 2.306760 7.768979 24 C 9.303121 7.567962 7.258055 1.376907 6.866135 25 C 10.630412 8.981433 8.587106 2.459074 5.390405 26 C 11.808293 10.040074 9.744796 3.736847 4.831878 27 C 13.042196 11.342394 10.981889 4.876310 3.509263 28 C 13.216860 11.692509 11.194047 5.074426 2.595252 29 C 12.183998 10.806025 10.209682 4.228681 3.510612 30 C 10.857540 9.432646 8.869856 2.845151 4.833405 31 C 14.575517 13.098798 12.564715 6.476457 1.159756 32 H 2.150321 2.100299 3.131170 8.566751 16.166482 33 H 2.149884 3.228152 2.129233 7.344516 14.527652 34 H 5.853200 4.203168 4.460208 4.106161 11.182376 35 H 7.479653 6.953212 6.611671 5.421546 10.748835 36 H 6.033214 4.881980 4.038733 2.569381 9.724376 37 H 10.054830 8.033809 8.076884 3.349518 7.731843 38 H 11.850963 9.952671 9.787212 4.090808 5.633324 39 H 13.952029 12.179342 11.880538 5.838950 3.490690 40 H 12.500490 11.281369 10.589213 4.861727 3.493136 41 H 10.081114 8.808340 8.150735 2.477881 5.650069 42 H 3.933009 3.307388 2.068199 4.962130 12.158534 43 H 4.154893 2.792877 2.084976 5.128216 12.475176 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057803 3.615145 1.517752 0.000000 15 C 4.665112 4.126087 2.690409 1.569577 0.000000 16 C 5.054328 5.045621 3.894912 2.590702 1.480374 17 C 5.792017 5.752511 4.993724 3.828185 2.452385 18 C 6.371335 5.898910 5.311698 4.372464 2.813407 19 C 5.845623 4.983846 4.515361 3.891365 2.431948 20 C 4.893544 3.915307 3.184487 2.685755 1.470507 21 C 5.480907 4.795794 2.598838 1.469956 1.583599 22 C 6.613141 6.179075 3.885572 2.621547 2.680585 23 C 8.507393 8.409100 6.088379 4.795004 4.887527 24 C 8.799012 8.383120 6.045435 4.836616 4.720238 25 C 10.198407 9.654525 7.327707 6.190905 5.948873 26 C 11.285726 10.871163 8.492754 7.334803 7.188455 27 C 12.577084 12.064234 9.701456 8.585637 8.356050 28 C 12.885312 12.174724 9.894692 8.853113 8.478024 29 C 11.953531 11.108878 8.921402 7.939129 7.463981 30 C 10.589493 9.805584 7.594214 6.569977 6.133693 31 C 14.281631 13.511537 11.255694 10.248151 9.833358 32 H 1.080193 3.135937 4.463112 4.874481 5.434470 33 H 3.149947 1.079563 2.877022 4.063635 4.431896 34 H 5.117935 5.456197 4.160517 2.759676 2.220106 35 H 7.433623 6.950206 6.347365 5.370235 3.804048 36 H 5.954828 4.895087 2.757274 2.179012 2.211791 37 H 9.280669 9.332888 7.031752 5.736358 5.864531 38 H 11.217913 10.982647 8.579399 7.389059 7.384391 39 H 13.429651 12.999795 10.607456 9.477841 9.305286 40 H 12.378381 11.390164 9.314895 8.419288 7.845128 41 H 9.912731 9.000475 6.897939 5.947639 5.404906 42 H 4.145197 2.666202 1.086450 2.176198 2.903674 43 H 3.903793 3.175358 1.093047 2.120813 3.559835 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770734 2.379688 1.349505 0.000000 20 C 2.440750 2.731049 2.351353 1.335196 0.000000 21 C 2.639737 3.731209 4.051682 3.634806 2.644964 22 C 3.101245 4.133180 4.636615 4.574357 3.861516 23 C 4.748686 5.587738 6.304124 6.610851 6.126785 24 C 4.820621 5.534821 5.942067 6.128638 5.730805 25 C 6.057974 6.586201 6.798665 7.010568 6.774654 26 C 7.172796 7.701396 8.023838 8.331823 8.101834 27 C 8.361967 8.778744 8.965451 9.276376 9.148165 28 C 8.594930 8.893776 8.852362 9.085116 9.063480 29 C 7.698824 7.957279 7.766964 7.897505 7.906151 30 C 6.390286 6.753616 6.663999 6.770690 6.674848 31 C 9.951909 10.174551 10.047470 10.284484 10.336641 32 H 5.584054 6.248904 6.956123 6.584484 5.737124 33 H 5.523378 6.140149 6.039596 4.948767 3.931295 34 H 1.082030 2.111658 3.398284 3.852578 3.429414 35 H 3.306665 2.186946 1.088400 2.159651 3.326932 36 H 3.479175 4.384187 4.366756 3.691863 2.712019 37 H 5.576883 6.360739 7.164752 7.577319 7.136773 38 H 7.271081 7.890320 8.394344 8.754708 8.444496 39 H 9.246345 9.673040 9.931016 10.292279 10.156037 40 H 8.159599 8.315291 7.938288 7.993806 8.096949 41 H 5.799194 6.123811 5.879621 5.861476 5.785064 42 H 4.303934 5.246191 5.267682 4.263366 2.959871 43 H 4.681600 5.881402 6.294674 5.548314 4.218425 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863529 3.588525 2.540012 1.475885 0.000000 26 C 6.093395 4.721548 3.030112 2.508630 1.400381 27 C 7.278537 5.973940 4.411369 3.779826 2.421907 28 C 7.449887 6.309356 5.210816 4.270903 2.795154 29 C 6.489520 5.520478 4.950541 3.764978 2.421746 30 C 5.130019 4.135594 3.768224 2.485830 1.399849 31 C 8.828071 7.727498 6.622266 5.706385 4.230650 32 H 6.306795 7.326949 9.050534 9.462737 10.891041 33 H 5.012073 6.463531 8.798375 8.610860 9.787095 34 H 2.964112 3.082734 4.318842 4.694251 6.024131 35 H 4.879200 5.269262 6.686475 6.235618 6.900164 36 H 1.085153 2.128072 4.478493 3.909076 4.945370 37 H 4.932031 3.482942 1.080072 2.210753 2.943493 38 H 6.288636 4.841096 2.739095 2.738035 2.162194 39 H 8.220131 6.866030 5.073355 4.653928 3.404737 40 H 6.950217 6.156214 5.889923 4.632596 3.404626 41 H 4.479539 3.740984 4.033407 2.677372 2.146821 42 H 2.758500 4.154248 6.488568 6.216921 7.366915 43 H 3.075844 4.110072 6.089245 6.142218 7.426993 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454822 3.721374 32 H 11.920412 13.238162 13.615097 12.733362 11.359466 33 H 11.057740 12.182152 12.177358 11.042197 9.794332 34 H 6.994781 8.256973 8.663600 7.911319 6.584066 35 H 8.078844 8.898888 8.693203 7.617610 6.647472 36 H 6.249342 7.317692 7.317614 6.245714 4.958554 37 H 2.924278 4.254502 5.284140 5.303614 4.303888 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609827 9.729628 9.773436 8.703619 7.437234 43 H 8.496270 9.720360 9.999810 9.115095 7.800410 31 32 33 34 35 31 C 0.000000 32 H 15.024432 0.000000 33 H 13.466159 4.165298 0.000000 34 H 10.051960 5.513865 6.078188 0.000000 35 H 9.798512 7.985803 7.036772 4.190486 0.000000 36 H 8.635292 6.878200 4.878371 3.973541 5.126642 37 H 6.624225 9.745090 9.776402 5.020604 7.487401 38 H 4.583604 11.783134 11.263375 6.933102 8.520531 39 H 2.674758 14.053475 13.154433 9.060956 9.851940 40 H 2.675944 13.200024 11.229111 8.494972 7.712118 41 H 4.597454 10.727467 8.922343 6.146807 5.894515 42 H 11.080947 5.194392 2.573179 4.780665 6.249051 43 H 11.362341 4.810604 3.530623 4.759368 7.313353 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588344 2.281591 0.000000 39 H 8.308001 4.708999 2.455021 0.000000 40 H 6.575937 6.321256 4.955649 4.301348 0.000000 41 H 4.178261 4.774436 4.294951 4.954973 2.477011 42 H 2.494200 7.495642 8.824401 10.685711 8.980907 43 H 3.216654 6.968732 8.502604 10.572971 9.570411 41 42 43 41 H 0.000000 42 H 6.641624 0.000000 43 H 7.199661 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248740 0.0642517 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8910832989 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8569662128 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1312. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1874 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3023. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2268 2152. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 2 cycles NFock= 2 Conv=0.85D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001454 -0.000000312 0.000000098 2 9 -0.000000024 -0.000002250 -0.000000094 3 9 -0.000001287 0.000001019 0.000000015 4 8 0.000001330 0.000000572 0.000000147 5 1 0.000001544 0.000000621 0.000000105 6 7 0.000000254 0.000001824 0.000000022 7 7 0.000001231 0.000001321 0.000000132 8 7 0.000000469 0.000001603 0.000000109 9 7 0.000000053 0.000000024 0.000000128 10 7 -0.000001483 -0.000001396 -0.000000171 11 6 0.000001016 0.000001302 0.000000214 12 6 -0.000000099 0.000001980 0.000000150 13 6 0.000000325 0.000001747 0.000000081 14 6 0.000000541 0.000000717 0.000000074 15 6 -0.000000040 0.000000208 0.000000027 16 6 0.000000046 -0.000000858 -0.000000015 17 6 -0.000000763 -0.000001300 -0.000000180 18 6 -0.000001262 -0.000001305 -0.000000148 19 6 -0.000001684 -0.000000592 -0.000000094 20 6 -0.000001257 0.000000383 -0.000000163 21 6 0.000000085 0.000000582 0.000000008 22 6 0.000000419 0.000000081 -0.000000025 23 6 0.000001366 -0.000000630 0.000000052 24 6 0.000000442 -0.000000512 -0.000000015 25 6 0.000000104 -0.000000648 -0.000000038 26 6 0.000000546 -0.000000954 -0.000000016 27 6 0.000000153 -0.000001144 -0.000000066 28 6 -0.000000723 -0.000001049 -0.000000087 29 6 -0.000001189 -0.000000736 -0.000000100 30 6 -0.000000782 -0.000000543 -0.000000070 31 6 -0.000001130 -0.000001236 -0.000000114 32 1 0.000001480 0.000001081 0.000000130 33 1 -0.000000665 0.000002361 0.000000070 34 1 0.000000771 -0.000001061 0.000000003 35 1 -0.000001840 -0.000001819 -0.000000249 36 1 -0.000000505 0.000001065 0.000000030 37 1 0.000001852 -0.000000990 0.000000056 38 1 0.000001250 -0.000001036 0.000000014 39 1 0.000000536 -0.000001388 -0.000000051 40 1 -0.000001898 -0.000000632 -0.000000141 41 1 -0.000001179 -0.000000293 -0.000000079 42 1 -0.000000299 0.000002004 0.000000075 43 1 0.000000842 0.000002183 0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002361 RMS 0.000000914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000059 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 44 136 DE= 3.41D-11 DEPred=-4.64D-12 R=-7.35D+00 Trust test=-7.35D+00 RLast= 2.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00192 0.00291 0.00324 0.00585 0.00947 Eigenvalues --- 0.01164 0.01313 0.01508 0.01635 0.01820 Eigenvalues --- 0.01861 0.01922 0.01972 0.02038 0.02068 Eigenvalues --- 0.02103 0.02148 0.02154 0.02169 0.02176 Eigenvalues --- 0.02207 0.02216 0.02256 0.02284 0.02429 Eigenvalues --- 0.02446 0.02527 0.02594 0.02602 0.02712 Eigenvalues --- 0.03131 0.03571 0.04300 0.05121 0.05483 Eigenvalues --- 0.05738 0.05802 0.06627 0.06852 0.07327 Eigenvalues --- 0.07362 0.08197 0.09203 0.10121 0.11997 Eigenvalues --- 0.12779 0.14195 0.15534 0.15785 0.15872 Eigenvalues --- 0.15927 0.15975 0.16002 0.16008 0.16126 Eigenvalues --- 0.16611 0.17458 0.18579 0.19341 0.20471 Eigenvalues --- 0.21971 0.22333 0.22889 0.23274 0.23794 Eigenvalues --- 0.23888 0.24220 0.24487 0.24786 0.25043 Eigenvalues --- 0.25118 0.25227 0.25939 0.26924 0.27771 Eigenvalues --- 0.29640 0.29966 0.30732 0.31041 0.32158 Eigenvalues --- 0.33172 0.33955 0.34388 0.34860 0.35001 Eigenvalues --- 0.35081 0.35282 0.35320 0.35387 0.35432 Eigenvalues --- 0.35451 0.35484 0.35578 0.35699 0.35821 Eigenvalues --- 0.36169 0.36248 0.36656 0.40337 0.42274 Eigenvalues --- 0.42538 0.43530 0.43989 0.45846 0.46582 Eigenvalues --- 0.46607 0.48018 0.48123 0.49047 0.49575 Eigenvalues --- 0.50529 0.50715 0.51555 0.52290 0.53816 Eigenvalues --- 0.54215 0.56322 0.56687 0.58163 0.60186 Eigenvalues --- 0.64058 0.68610 1.28490 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-8.74847502D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92011496D-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 3.29316 0.00000 0.00000 -0.00000 -0.00000 3.29316 R2 3.24035 -0.00000 0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 -0.00000 0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 -0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 -0.00000 0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 0.00000 0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 0.00000 0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 -0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 -0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R14 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 -0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 0.00000 0.00000 0.00000 0.00000 2.04127 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 -0.00000 0.00000 0.00000 0.00000 2.86814 R19 2.05309 0.00000 0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R21 2.96607 0.00000 0.00000 0.00000 0.00000 2.96607 R22 2.77781 -0.00000 0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 0.00000 0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 0.00000 0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 0.00000 0.00000 0.00000 0.00000 2.99257 R26 2.54414 0.00000 0.00000 0.00000 0.00000 2.54415 R27 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R28 2.73954 -0.00000 0.00000 -0.00000 -0.00000 2.73954 R29 2.55020 -0.00000 0.00000 0.00000 0.00000 2.55020 R30 2.05678 -0.00000 0.00000 0.00000 0.00000 2.05678 R31 2.52315 -0.00000 0.00000 0.00000 0.00000 2.52315 R32 2.79137 0.00000 0.00000 -0.00000 -0.00000 2.79136 R33 2.05064 0.00000 0.00000 0.00000 0.00000 2.05064 R34 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R35 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R36 2.78902 -0.00000 0.00000 0.00000 0.00000 2.78902 R37 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R38 2.64533 0.00000 0.00000 0.00000 0.00000 2.64533 R39 2.61822 0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 R41 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R42 2.04842 -0.00000 0.00000 0.00000 0.00000 2.04842 R43 2.64369 0.00000 0.00000 -0.00000 -0.00000 2.64369 R44 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R47 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.55370 -0.00000 0.00000 0.00000 0.00000 1.55370 A2 1.86579 -0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79392 -0.00000 0.00000 0.00000 0.00000 1.79392 A4 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A5 1.90961 0.00000 0.00000 -0.00000 -0.00000 1.90961 A6 2.09550 -0.00000 0.00000 -0.00000 -0.00000 2.09550 A7 2.27783 0.00000 0.00000 0.00000 0.00000 2.27783 A8 1.94999 -0.00000 0.00000 0.00000 0.00000 1.94999 A9 2.00108 0.00000 0.00000 -0.00000 -0.00000 2.00108 A10 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A11 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A12 1.92690 -0.00000 0.00000 0.00000 0.00000 1.92690 A13 2.21214 -0.00000 0.00000 -0.00000 -0.00000 2.21214 A14 2.14415 0.00000 0.00000 0.00000 0.00000 2.14415 A15 1.92600 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A16 1.88853 0.00000 0.00000 0.00000 0.00000 1.88853 A17 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A18 1.96016 -0.00000 0.00000 0.00000 0.00000 1.96016 A19 1.87680 0.00000 0.00000 -0.00000 -0.00000 1.87680 A20 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A21 1.97487 0.00000 0.00000 -0.00000 -0.00000 1.97486 A22 2.00859 -0.00000 0.00000 -0.00000 -0.00000 2.00859 A23 2.00633 -0.00000 0.00000 -0.00000 -0.00000 2.00633 A24 2.11608 -0.00000 0.00000 0.00000 0.00000 2.11608 A25 2.10962 -0.00000 0.00000 0.00000 0.00000 2.10963 A26 2.02926 0.00000 0.00000 -0.00000 -0.00000 2.02925 A27 2.16578 0.00000 0.00000 -0.00000 -0.00000 2.16578 A28 1.94794 -0.00000 0.00000 0.00000 0.00000 1.94794 A29 2.07592 -0.00000 0.00000 0.00000 0.00000 2.07593 A30 2.09364 0.00000 0.00000 -0.00000 -0.00000 2.09364 A31 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A32 2.08174 -0.00000 0.00000 0.00000 0.00000 2.08174 A33 2.10196 0.00000 0.00000 -0.00000 -0.00000 2.10196 A34 2.10946 -0.00000 0.00000 -0.00000 -0.00000 2.10946 A35 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A36 2.08154 -0.00000 0.00000 0.00000 0.00000 2.08154 A37 2.03167 0.00000 0.00000 0.00000 0.00000 2.03167 A38 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06486 A39 2.17064 0.00000 0.00000 -0.00000 -0.00000 2.17064 A40 2.13431 0.00000 0.00000 -0.00000 -0.00000 2.13430 A41 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 A42 2.11820 0.00000 0.00000 -0.00000 -0.00000 2.11820 A43 2.09611 -0.00000 0.00000 0.00000 0.00000 2.09611 A44 2.19267 0.00000 0.00000 -0.00000 -0.00000 2.19267 A45 2.02851 -0.00000 0.00000 0.00000 0.00000 2.02851 A46 2.13352 -0.00000 0.00000 0.00000 0.00000 2.13352 A47 1.92954 0.00000 0.00000 -0.00000 -0.00000 1.92953 A48 1.94413 0.00000 0.00000 -0.00000 -0.00000 1.94413 A49 1.99225 -0.00000 0.00000 -0.00000 -0.00000 1.99225 A50 2.19586 0.00000 0.00000 0.00000 0.00000 2.19586 A51 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A52 1.93209 0.00000 0.00000 0.00000 0.00000 1.93209 A53 2.10284 -0.00000 0.00000 -0.00000 -0.00000 2.10284 A54 2.24820 -0.00000 0.00000 0.00000 0.00000 2.24820 A55 1.99670 0.00000 0.00000 -0.00000 -0.00000 1.99670 A56 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A57 2.20879 0.00000 0.00000 0.00000 0.00000 2.20879 A58 2.11891 0.00000 0.00000 0.00000 0.00000 2.11891 A59 2.08757 -0.00000 0.00000 -0.00000 -0.00000 2.08757 A60 2.07671 -0.00000 0.00000 -0.00000 -0.00000 2.07671 A61 2.10775 0.00000 0.00000 0.00000 0.00000 2.10775 A62 2.10186 -0.00000 0.00000 0.00000 0.00000 2.10186 A63 2.07351 0.00000 0.00000 -0.00000 -0.00000 2.07350 A64 2.08904 0.00000 0.00000 0.00000 0.00000 2.08904 A65 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A66 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A67 2.09603 -0.00000 0.00000 -0.00000 -0.00000 2.09603 A68 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A69 2.09443 -0.00000 0.00000 0.00000 0.00000 2.09443 A70 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A71 2.09417 0.00000 0.00000 -0.00000 -0.00000 2.09417 A72 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A73 2.10749 0.00000 0.00000 0.00000 0.00000 2.10749 A74 2.07889 -0.00000 0.00000 -0.00000 -0.00000 2.07889 A75 2.09681 -0.00000 0.00000 -0.00000 -0.00000 2.09681 A76 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 A77 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00773 0.00000 0.00000 0.00000 0.00000 0.00774 D2 3.13443 0.00000 0.00000 0.00000 0.00000 3.13444 D3 -0.00873 -0.00000 0.00000 0.00000 0.00000 -0.00873 D4 3.12197 -0.00000 0.00000 0.00000 0.00000 3.12198 D5 -0.84940 0.00000 0.00000 0.00000 0.00000 -0.84940 D6 1.68805 -0.00000 0.00000 -0.00000 -0.00000 1.68805 D7 2.91110 0.00000 0.00000 -0.00000 -0.00000 2.91110 D8 -0.00816 0.00000 0.00000 0.00000 0.00000 -0.00816 D9 3.13412 -0.00000 0.00000 -0.00000 -0.00000 3.13411 D10 0.00732 -0.00000 0.00000 0.00000 0.00000 0.00732 D11 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13052 D12 -0.00058 -0.00000 0.00000 0.00000 0.00000 -0.00058 D13 3.11971 -0.00000 0.00000 -0.00001 -0.00001 3.11970 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13673 0.00000 0.00000 -0.00000 -0.00000 -3.13673 D16 -0.00450 0.00000 0.00000 -0.00000 -0.00000 -0.00451 D17 3.13351 -0.00000 0.00000 -0.00000 -0.00000 3.13350 D18 -3.12184 0.00000 0.00000 0.00001 0.00001 -3.12183 D19 0.01617 0.00000 0.00000 0.00001 0.00001 0.01618 D20 -0.84256 -0.00000 0.00000 -0.00001 -0.00001 -0.84256 D21 -2.99357 0.00000 0.00000 -0.00001 -0.00001 -2.99358 D22 1.21627 -0.00000 0.00000 -0.00001 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D41 2.44942 -0.00000 0.00000 -0.00001 -0.00001 2.44941 D42 -0.10031 0.00000 0.00000 -0.00001 -0.00001 -0.10032 D43 0.07801 -0.00000 0.00000 0.00001 0.00001 0.07801 D44 2.67106 -0.00000 0.00000 0.00000 0.00000 2.67106 D45 -2.39295 -0.00000 0.00000 0.00000 0.00000 -2.39294 D46 0.20010 -0.00000 0.00000 0.00000 0.00000 0.20011 D47 -2.89967 0.00000 0.00000 0.00001 0.00001 -2.89966 D48 0.25884 0.00000 0.00000 0.00001 0.00001 0.25885 D49 -0.27817 0.00000 0.00000 0.00001 0.00001 -0.27816 D50 2.88035 -0.00000 0.00000 0.00000 0.00000 2.88035 D51 2.27674 0.00000 0.00000 0.00001 0.00001 2.27675 D52 -0.84793 0.00000 0.00000 0.00001 0.00001 -0.84792 D53 0.06501 -0.00000 0.00000 -0.00002 -0.00002 0.06499 D54 3.09159 -0.00000 0.00000 -0.00001 -0.00001 3.09158 D55 -2.50839 -0.00000 0.00000 -0.00001 -0.00001 -2.50841 D56 0.51819 -0.00000 0.00000 -0.00001 -0.00001 0.51818 D57 1.22658 -0.00000 0.00000 -0.00002 -0.00002 1.22656 D58 -2.03002 -0.00000 0.00000 -0.00001 -0.00001 -2.03003 D59 -0.22249 -0.00000 0.00000 -0.00000 -0.00000 -0.22250 D60 -2.56454 -0.00000 0.00000 -0.00000 -0.00000 -2.56455 D61 2.28300 -0.00000 0.00000 0.00000 0.00000 2.28300 D62 -0.05905 -0.00000 0.00000 0.00000 0.00000 -0.05905 D63 3.13256 -0.00000 0.00000 -0.00000 -0.00000 3.13256 D64 -0.20337 0.00000 0.00000 -0.00000 -0.00000 -0.20338 D65 -0.02615 0.00000 0.00000 0.00000 0.00000 -0.02615 D66 2.92110 0.00000 0.00000 0.00000 0.00000 2.92110 D67 -2.83580 0.00000 0.00000 -0.00000 -0.00000 -2.83580 D68 0.48865 -0.00000 0.00000 -0.00001 -0.00001 0.48864 D69 0.49639 -0.00000 0.00000 -0.00000 -0.00000 0.49638 D70 -2.46235 -0.00000 0.00000 -0.00001 -0.00001 -2.46235 D71 -0.26149 0.00000 0.00000 0.00000 0.00000 -0.26149 D72 2.68491 0.00000 0.00000 0.00001 0.00001 2.68491 D73 2.76703 -0.00000 0.00000 0.00001 0.00001 2.76704 D74 -0.25584 -0.00000 0.00000 0.00000 0.00000 -0.25584 D75 -0.07129 -0.00000 0.00000 -0.00003 -0.00003 -0.07132 D76 3.05461 -0.00000 0.00000 -0.00003 -0.00003 3.05458 D77 1.26038 -0.00000 0.00000 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-0.00000 -0.00000 -0.00693 D96 3.13567 -0.00000 0.00000 0.00000 0.00000 3.13567 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D99 3.12443 0.00000 0.00000 0.00000 0.00000 3.12443 D100 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D104 -0.00421 0.00000 0.00000 -0.00000 -0.00000 -0.00421 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14145 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D110 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 -0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00163 0.00000 0.00000 -0.00000 -0.00000 0.00163 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=-2.932202D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695218 5.257352 7.294673 2 9 0 -1.100798 8.022600 3.890868 3 9 0 3.912781 9.708396 3.997514 4 8 0 3.114907 5.640140 4.848051 5 1 0 3.295284 5.419607 3.912574 6 7 0 5.250505 7.453952 0.932581 7 7 0 4.383858 6.031071 2.448352 8 7 0 4.972039 7.081517 3.069448 9 7 0 2.056572 7.510322 8.469272 10 7 0 -0.504501 9.396241 15.391949 11 6 0 4.574719 6.304213 1.169950 12 6 0 5.477665 7.916570 2.150309 13 6 0 4.954534 7.172651 4.519338 14 6 0 3.552122 6.930108 5.046582 15 6 0 2.440531 8.033170 4.940770 16 6 0 1.079868 7.561353 4.598002 17 6 0 0.133638 8.438775 4.214187 18 6 0 0.374042 9.858579 4.381515 19 6 0 1.662471 10.257958 4.341333 20 6 0 2.679051 9.399447 4.452113 21 6 0 3.098812 7.552795 6.298596 22 6 0 2.318410 6.883499 7.359218 23 6 0 1.041526 5.476968 8.864612 24 6 0 1.332546 6.725927 9.338975 25 6 0 0.939176 7.282751 10.647960 26 6 0 0.403028 6.470694 11.655024 27 6 0 0.027895 7.009342 12.875166 28 6 0 0.191272 8.379789 13.107643 29 6 0 0.732521 9.200498 12.112336 30 6 0 1.102142 8.651010 10.894712 31 6 0 -0.193525 8.942220 14.371071 32 1 0 4.213596 5.650000 0.389942 33 1 0 5.989122 8.831520 2.408641 34 1 0 0.850607 6.506671 4.674658 35 1 0 -0.454876 10.488544 4.698774 36 1 0 3.738237 8.328435 6.707346 37 1 0 0.478230 4.686913 9.339024 38 1 0 0.285108 5.404511 11.496190 39 1 0 -0.385047 6.373625 13.649986 40 1 0 0.859656 10.261524 12.294795 41 1 0 1.521880 9.280134 10.119039 42 1 0 5.338630 8.148623 4.802752 43 1 0 5.601547 6.395981 4.935161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200980 0.000000 3 F 5.966627 5.290487 0.000000 4 O 2.854470 4.936040 4.232107 0.000000 5 H 3.745014 5.108971 4.333847 0.977900 0.000000 6 N 7.611920 7.029500 4.033093 4.814727 4.103877 7 N 5.595913 6.010698 4.018027 2.742557 1.924272 8 N 5.649572 6.199977 2.980576 2.947870 2.506853 9 N 2.566346 5.585087 5.317298 4.210807 5.164203 10 N 9.356017 11.598161 12.224687 11.763597 12.729024 11 C 6.848334 6.524396 4.474566 4.012539 3.153009 12 C 6.916851 6.805657 3.011921 4.247655 3.755421 13 C 4.689775 6.146905 2.790619 2.416790 2.488862 14 C 3.361565 4.917203 2.991572 1.376441 1.906188 15 C 3.715039 3.693700 2.421494 2.487966 2.935728 16 C 3.599876 2.338395 3.604965 2.809799 3.156732 17 C 4.695676 1.342226 3.992594 4.137887 4.382048 18 C 5.603863 2.405557 3.562679 5.052250 5.334607 19 C 5.807697 3.582652 2.341821 4.867297 5.124407 20 C 5.119084 4.061769 1.350629 3.805145 4.063246 21 C 2.869024 4.863599 3.256400 2.400540 3.206586 22 C 1.742666 5.001798 4.671522 2.913127 3.869964 23 C 1.714717 5.983973 7.059585 4.523085 5.441084 24 C 2.543111 6.106095 6.639574 4.952186 5.916472 25 C 3.989784 7.096983 7.678184 6.408660 7.374821 26 C 4.706869 8.059282 9.024330 7.374211 8.331594 27 C 6.082051 9.111435 10.059321 8.708556 9.671151 28 C 6.767724 9.313751 9.930220 9.180097 10.146273 29 C 6.299608 8.505353 8.730541 8.433371 9.386106 30 C 4.982864 7.368968 7.522573 7.048310 8.000131 31 C 8.198843 10.559522 11.182999 10.608364 11.574142 32 H 7.360143 6.791797 5.438350 4.591509 3.647645 33 H 7.421967 7.288231 2.757648 4.939306 4.599970 34 H 3.023019 2.592364 4.481794 2.430637 2.781893 35 H 6.223099 2.674099 4.491862 6.022679 6.354206 36 H 3.735027 5.607347 3.045973 3.327529 4.058107 37 H 2.446597 6.580467 8.095873 5.294294 6.157841 38 H 4.434277 8.161866 9.376224 7.229179 8.159205 39 H 6.779644 9.923296 11.079812 9.500617 10.453333 40 H 7.123281 8.915277 8.858465 9.049716 9.981888 41 H 4.918319 6.873859 6.585809 6.600804 7.521226 42 H 5.276701 6.504894 2.261492 3.352534 3.523522 43 H 4.703528 6.975519 3.834476 2.600435 2.705150 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185725 6.622380 6.151579 0.000000 10 N 15.683300 14.239281 13.681904 7.618349 0.000000 11 C 1.354596 1.321116 2.090492 7.815105 15.415070 12 C 1.322301 2.200080 1.340816 7.197097 14.605368 13 C 3.609925 2.432665 1.452857 4.910619 12.367663 14 C 4.481509 2.872429 2.438883 3.779964 11.382646 15 C 4.929201 3.741265 3.288772 3.587635 10.943415 16 C 5.553472 4.228369 4.209004 3.992904 11.062836 17 C 6.158014 5.194187 5.153901 4.760823 11.236829 18 C 6.438731 5.870738 5.529482 5.005494 11.055101 19 C 5.688236 5.371769 4.760327 4.974404 11.294000 20 C 4.773304 4.274036 3.541519 4.482615 11.393640 21 C 5.782186 4.334901 3.762776 2.408298 9.953453 22 C 7.086908 5.395305 5.048078 1.301417 8.877357 23 C 9.194623 7.255797 7.183832 2.306760 7.768979 24 C 9.303112 7.567960 7.258053 1.376907 6.866136 25 C 10.630403 8.981431 8.587103 2.459074 5.390406 26 C 11.808285 10.040073 9.744798 3.736850 4.831879 27 C 13.042188 11.342393 10.981889 4.876312 3.509264 28 C 13.216850 11.692507 11.194043 5.074426 2.595252 29 C 12.183986 10.806022 10.209673 4.228679 3.510613 30 C 10.857528 9.432642 8.869847 2.845148 4.833406 31 C 14.575508 13.098796 12.564711 6.476458 1.159755 32 H 2.150321 2.100299 3.131170 8.566745 16.166477 33 H 2.149884 3.228152 2.129233 7.344506 14.527641 34 H 5.853168 4.203153 4.460196 4.106185 11.182409 35 H 7.479594 6.953187 6.611652 5.421607 10.748934 36 H 6.033207 4.881981 4.038735 2.569375 9.724370 37 H 10.054820 8.033807 8.076883 3.349518 7.731845 38 H 11.850958 9.952672 9.787219 4.090814 5.633324 39 H 13.952023 12.179342 11.880541 5.838953 3.490690 40 H 12.500477 11.281364 10.589201 4.861723 3.493136 41 H 10.081101 8.808335 8.150721 2.477874 5.650070 42 H 3.933009 3.307388 2.068199 4.962127 12.158529 43 H 4.154899 2.792874 2.084977 5.128210 12.475167 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537594 0.000000 14 C 4.057798 3.615138 1.517752 0.000000 15 C 4.665097 4.126070 2.690411 1.569579 0.000000 16 C 5.054297 5.045592 3.894909 2.590702 1.480373 17 C 5.791971 5.752470 4.993718 3.828184 2.452385 18 C 6.371291 5.898868 5.311695 4.372465 2.813407 19 C 5.845593 4.983813 4.515361 3.891368 2.431950 20 C 4.893529 3.915286 3.184488 2.685755 1.470507 21 C 5.480901 4.795786 2.598841 1.469956 1.583600 22 C 6.613134 6.179067 3.885573 2.621546 2.680588 23 C 8.507386 8.409094 6.088381 4.795004 4.887527 24 C 8.799006 8.383112 6.045433 4.836615 4.720247 25 C 10.198401 9.654517 7.327703 6.190903 5.948884 26 C 11.285721 10.871159 8.492759 7.334804 7.188460 27 C 12.577079 12.064229 9.701459 8.585638 8.356057 28 C 12.885307 12.174715 9.894686 8.853112 8.478038 29 C 11.953525 11.108864 8.921389 7.939125 7.464001 30 C 10.589488 9.805570 7.594199 6.569972 6.133714 31 C 14.281626 13.511528 11.255689 10.248150 9.833372 32 H 1.080193 3.135937 4.463112 4.874477 5.434454 33 H 3.149947 1.079563 2.877023 4.063627 4.431877 34 H 5.117907 5.456173 4.160513 2.759676 2.220106 35 H 7.433576 6.950163 6.347366 5.370239 3.804051 36 H 5.954824 4.895083 2.757280 2.179012 2.211790 37 H 9.280661 9.332881 7.031754 5.736358 5.864529 38 H 11.217908 10.982649 8.579412 7.389064 7.384391 39 H 13.429646 12.999794 10.607464 9.477844 9.305290 40 H 12.378376 11.390146 9.314875 8.419282 7.845153 41 H 9.912725 9.000456 6.897916 5.947632 5.404934 42 H 4.145197 2.666202 1.086450 2.176199 2.903680 43 H 3.903795 3.175365 1.093047 2.120813 3.559837 16 17 18 19 20 16 C 0.000000 17 C 1.346304 0.000000 18 C 2.412945 1.449702 0.000000 19 C 2.770737 2.379689 1.349506 0.000000 20 C 2.440750 2.731049 2.351351 1.335196 0.000000 21 C 2.639740 3.731216 4.051692 3.634812 2.644962 22 C 3.101256 4.133198 4.636635 4.574370 3.861518 23 C 4.748694 5.587755 6.304142 6.610861 6.126784 24 C 4.820644 5.534860 5.942108 6.128664 5.730812 25 C 6.058004 6.586252 6.798721 7.010603 6.774665 26 C 7.172810 7.701426 8.023873 8.331844 8.101839 27 C 8.361986 8.778782 8.965494 9.276403 9.148172 28 C 8.594965 8.893838 8.852430 9.085160 9.063495 29 C 7.698874 7.957363 7.767056 7.897564 7.906173 30 C 6.390337 6.753700 6.664090 6.770748 6.674870 31 C 9.951945 10.174615 10.047541 10.284529 10.336657 32 H 5.584021 6.248854 6.956074 6.584452 5.737109 33 H 5.523350 6.140109 6.039553 4.948731 3.931271 34 H 1.082030 2.111658 3.398283 3.852581 3.429415 35 H 3.306666 2.186944 1.088400 2.159651 3.326932 36 H 3.479177 4.384193 4.366765 3.691867 2.712014 37 H 5.576887 6.360752 7.164766 7.577327 7.136771 38 H 7.271080 7.890327 8.394357 8.754716 8.444495 39 H 9.246355 9.673064 9.931046 10.292297 10.156041 40 H 8.159660 8.315392 7.938400 7.993878 8.096977 41 H 5.799261 6.123918 5.879737 5.861551 5.785095 42 H 4.303936 5.246192 5.267686 4.263373 2.959876 43 H 4.681597 5.881397 6.294673 5.548317 4.218427 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863529 3.588525 2.540012 1.475885 0.000000 26 C 6.093398 4.721551 3.030111 2.508631 1.400382 27 C 7.278540 5.973942 4.411368 3.779826 2.421907 28 C 7.449887 6.309357 5.210817 4.270904 2.795154 29 C 6.489517 5.520476 4.950543 3.764978 2.421746 30 C 5.130014 4.135592 3.768226 2.485830 1.399849 31 C 8.828071 7.727499 6.622267 5.706386 4.230651 32 H 6.306788 7.326941 9.050525 9.462730 10.891035 33 H 5.012064 6.463523 8.798368 8.610851 9.787084 34 H 2.964115 3.082743 4.318849 4.694272 6.024159 35 H 4.879216 5.269291 6.686502 6.235674 6.900239 36 H 1.085153 2.128071 4.478494 3.909073 4.945365 37 H 4.932031 3.482942 1.080072 2.210753 2.943494 38 H 6.288643 4.841101 2.739091 2.738036 2.162194 39 H 8.220136 6.866033 5.073353 4.653929 3.404737 40 H 6.950211 6.156212 5.889925 4.632596 3.404626 41 H 4.479531 3.740980 4.033411 2.677372 2.146821 42 H 2.758505 4.154250 6.488571 6.216920 7.366912 43 H 3.075851 4.110075 6.089249 6.142215 7.426987 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412594 2.787701 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920404 13.238155 13.615093 12.733360 11.359464 33 H 11.057737 12.182147 12.177346 11.042178 9.794313 34 H 6.994793 8.256989 8.663632 7.911365 6.584112 35 H 8.078894 8.898949 8.693297 7.617734 6.647592 36 H 6.249346 7.317694 7.317608 6.245698 4.958537 37 H 2.924274 4.254500 5.284142 5.303618 4.303893 38 H 1.084380 2.131482 3.384946 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871461 3.406662 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609834 9.729632 9.773430 8.703603 7.437217 43 H 8.496277 9.720365 9.999801 9.115074 7.800387 31 32 33 34 35 31 C 0.000000 32 H 15.024427 0.000000 33 H 13.466147 4.165298 0.000000 34 H 10.051992 5.513835 6.078165 0.000000 35 H 9.798609 7.985748 7.036729 4.190486 0.000000 36 H 8.635286 6.878196 4.878365 3.973543 5.126658 37 H 6.624227 9.745080 9.776396 5.020608 7.487424 38 H 4.583603 11.783125 11.263379 6.933098 8.520553 39 H 2.674758 14.053466 13.154433 9.060963 9.851985 40 H 2.675944 13.200023 11.229086 8.495028 7.712267 41 H 4.597454 10.727467 8.922317 6.146868 5.894665 42 H 11.080942 5.194392 2.573180 4.780665 6.249060 43 H 11.362332 4.810605 3.530633 4.759364 7.313358 36 37 38 39 40 36 H 0.000000 37 H 5.551041 0.000000 38 H 6.588357 2.281579 0.000000 39 H 8.308008 4.708994 2.455020 0.000000 40 H 6.575914 6.321262 4.955649 4.301348 0.000000 41 H 4.178231 4.774443 4.294951 4.954973 2.477011 42 H 2.494207 7.495645 8.824418 10.685721 8.980884 43 H 3.216666 6.968738 8.502625 10.572983 9.570379 41 42 43 41 H 0.000000 42 H 6.641596 0.000000 43 H 7.199625 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248736 0.0642516 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8909179453 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8568008612 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000017 -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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1751. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1805 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1751. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2432 2008. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001625 -0.000000336 0.000000096 2 9 -0.000000339 -0.000002311 -0.000000133 3 9 -0.000001286 0.000001066 -0.000000098 4 8 0.000001410 0.000000454 -0.000000037 5 1 0.000001467 0.000000558 0.000000243 6 7 0.000000332 0.000001822 0.000000096 7 7 0.000001220 0.000001072 0.000000175 8 7 0.000000302 0.000001797 -0.000000020 9 7 -0.000000148 0.000000034 -0.000000150 10 7 -0.000001470 -0.000001357 -0.000000103 11 6 0.000000973 0.000001435 0.000000177 12 6 0.000000112 0.000001997 0.000000046 13 6 0.000000383 0.000001759 0.000000184 14 6 0.000000324 0.000000964 0.000000093 15 6 -0.000000421 -0.000000004 0.000000056 16 6 0.000000073 -0.000000635 -0.000000103 17 6 -0.000000097 -0.000001718 -0.000000058 18 6 -0.000001648 -0.000001129 -0.000000105 19 6 -0.000001691 -0.000000344 -0.000000171 20 6 -0.000000969 0.000000058 0.000000015 21 6 0.000000089 0.000000574 -0.000000013 22 6 0.000000438 0.000000181 0.000000100 23 6 0.000001255 -0.000000675 0.000000021 24 6 0.000000591 -0.000000377 0.000000041 25 6 0.000000059 -0.000000626 -0.000000029 26 6 0.000000590 -0.000001006 -0.000000047 27 6 0.000000149 -0.000001181 0.000000035 28 6 -0.000000718 -0.000001018 -0.000000136 29 6 -0.000001234 -0.000000630 -0.000000122 30 6 -0.000000844 -0.000000556 -0.000000090 31 6 -0.000001112 -0.000001313 -0.000000194 32 1 0.000001515 0.000001068 0.000000211 33 1 -0.000000675 0.000002263 0.000000084 34 1 0.000000823 -0.000000810 0.000000020 35 1 -0.000001794 -0.000001839 -0.000000124 36 1 -0.000000388 0.000000927 0.000000024 37 1 0.000001812 -0.000001023 0.000000069 38 1 0.000001312 -0.000001024 0.000000053 39 1 0.000000622 -0.000001401 -0.000000038 40 1 -0.000001942 -0.000000662 -0.000000173 41 1 -0.000001242 -0.000000290 -0.000000072 42 1 -0.000000321 0.000002009 0.000000106 43 1 0.000000861 0.000002228 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002311 RMS 0.000000920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000062 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 44 137 DE= 3.18D-12 DEPred=-2.93D-11 R=-1.09D-01 Trust test=-1.09D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00197 0.00310 0.00324 0.00573 0.00939 Eigenvalues --- 0.01162 0.01311 0.01507 0.01635 0.01820 Eigenvalues --- 0.01861 0.01916 0.01972 0.02038 0.02069 Eigenvalues --- 0.02103 0.02148 0.02153 0.02169 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02284 0.02433 Eigenvalues --- 0.02445 0.02526 0.02592 0.02605 0.02712 Eigenvalues --- 0.03132 0.03571 0.04293 0.05119 0.05474 Eigenvalues --- 0.05738 0.05799 0.06626 0.06857 0.07331 Eigenvalues --- 0.07364 0.08198 0.09200 0.10121 0.11997 Eigenvalues --- 0.12778 0.14150 0.15533 0.15784 0.15873 Eigenvalues --- 0.15927 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16608 0.17458 0.18511 0.19356 0.20471 Eigenvalues --- 0.21971 0.22329 0.22889 0.23268 0.23795 Eigenvalues --- 0.23889 0.24223 0.24490 0.24786 0.25047 Eigenvalues --- 0.25117 0.25233 0.25938 0.26901 0.27733 Eigenvalues --- 0.29645 0.29964 0.30725 0.31028 0.32151 Eigenvalues --- 0.33168 0.33970 0.34391 0.34863 0.35000 Eigenvalues --- 0.35082 0.35281 0.35320 0.35386 0.35432 Eigenvalues --- 0.35448 0.35480 0.35572 0.35708 0.35803 Eigenvalues --- 0.36169 0.36247 0.36657 0.40337 0.42273 Eigenvalues --- 0.42538 0.43527 0.43982 0.45845 0.46583 Eigenvalues --- 0.46607 0.48018 0.48123 0.49045 0.49588 Eigenvalues --- 0.50533 0.50699 0.51518 0.52291 0.53824 Eigenvalues --- 0.54213 0.56315 0.56695 0.58162 0.60175 Eigenvalues --- 0.64052 0.68520 1.28492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-6.90418526D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97026102D-03 Quartic linear search produced a step of -0.55144. Iteration 1 RMS(Cart)= 0.00002670 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24034 0.00000 0.00000 -0.00000 0.00000 3.24034 R3 2.53644 0.00000 0.00000 -0.00000 0.00000 2.53644 R4 2.55232 0.00000 -0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 -0.00000 -0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 0.00000 0.00000 0.00000 0.00000 2.55982 R8 2.49879 -0.00000 0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 0.00000 -0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 0.00000 -0.00000 0.00000 -0.00000 2.53378 R12 2.74550 0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 -0.00000 -0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 -0.00000 0.00000 0.00000 0.00000 2.60198 R15 2.19162 0.00000 0.00000 0.00000 0.00000 2.19162 R16 2.04127 -0.00000 -0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 0.00000 -0.00000 0.00000 0.00000 2.86814 R19 2.05309 0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 0.00000 -0.00000 -0.00000 -0.00000 2.96607 R22 2.77781 -0.00000 0.00000 0.00000 0.00000 2.77781 R23 2.79750 -0.00000 0.00000 0.00000 0.00000 2.79750 R24 2.77886 -0.00000 0.00000 0.00000 0.00000 2.77886 R25 2.99257 -0.00000 -0.00000 0.00000 -0.00000 2.99257 R26 2.54415 -0.00000 -0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 -0.00000 -0.00000 0.00000 -0.00000 2.04474 R28 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R29 2.55020 0.00000 -0.00000 -0.00000 -0.00000 2.55020 R30 2.05678 -0.00000 -0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 0.00000 -0.00000 -0.00000 -0.00000 2.52315 R32 2.79136 -0.00000 0.00000 0.00000 0.00000 2.79137 R33 2.05064 -0.00000 -0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 0.00000 0.00000 -0.00000 0.00000 2.58389 R35 2.04104 0.00000 0.00000 -0.00000 0.00000 2.04104 R36 2.78902 0.00000 -0.00000 0.00000 -0.00000 2.78902 R37 2.64634 0.00000 -0.00000 0.00000 -0.00000 2.64634 R38 2.64533 -0.00000 -0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04918 -0.00000 -0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 0.00000 -0.00000 0.00000 0.00000 2.64485 R42 2.04842 -0.00000 -0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R44 2.71270 -0.00000 -0.00000 0.00000 -0.00000 2.71270 R45 2.61928 -0.00000 -0.00000 0.00000 -0.00000 2.61928 R46 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 -0.00000 -0.00000 -0.00000 -0.00000 2.04723 A1 1.55370 -0.00000 -0.00000 -0.00000 -0.00000 1.55370 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79392 -0.00000 -0.00000 -0.00000 -0.00000 1.79392 A4 1.79324 -0.00000 -0.00000 -0.00000 -0.00000 1.79324 A5 1.90961 0.00000 0.00000 0.00000 0.00000 1.90961 A6 2.09550 -0.00000 0.00000 0.00000 0.00000 2.09550 A7 2.27783 -0.00000 -0.00000 -0.00000 -0.00000 2.27783 A8 1.94999 0.00000 -0.00000 0.00000 -0.00000 1.94999 A9 2.00108 0.00000 0.00000 0.00000 0.00000 2.00108 A10 2.15832 -0.00000 0.00000 0.00000 0.00000 2.15832 A11 2.12379 -0.00000 -0.00000 -0.00000 -0.00000 2.12379 A12 1.92690 -0.00000 -0.00000 0.00000 -0.00000 1.92690 A13 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A14 2.14415 -0.00000 -0.00000 -0.00000 -0.00000 2.14415 A15 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A16 1.88853 -0.00000 -0.00000 -0.00000 -0.00000 1.88853 A17 1.90492 -0.00000 -0.00000 -0.00000 -0.00000 1.90492 A18 1.96016 -0.00000 -0.00000 -0.00000 -0.00000 1.96016 A19 1.87680 -0.00000 0.00000 0.00000 0.00000 1.87680 A20 1.90688 0.00000 -0.00000 -0.00000 -0.00000 1.90688 A21 1.97486 -0.00000 0.00000 0.00000 0.00000 1.97487 A22 2.00859 -0.00000 0.00000 0.00000 0.00000 2.00859 A23 2.00633 0.00000 0.00000 0.00000 0.00000 2.00633 A24 2.11608 0.00000 -0.00000 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2.09611 -0.00000 -0.00000 -0.00000 -0.00000 2.09611 A44 2.19267 -0.00000 0.00000 0.00000 0.00000 2.19267 A45 2.02851 -0.00000 -0.00000 0.00000 0.00000 2.02851 A46 2.13352 -0.00000 -0.00000 -0.00000 -0.00000 2.13351 A47 1.92953 0.00000 0.00000 0.00000 0.00000 1.92954 A48 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A49 1.99225 0.00000 0.00000 0.00000 0.00000 1.99225 A50 2.19586 -0.00000 -0.00000 -0.00000 -0.00000 2.19586 A51 2.09498 -0.00000 0.00000 0.00000 0.00000 2.09498 A52 1.93209 -0.00000 -0.00000 0.00000 -0.00000 1.93209 A53 2.10284 0.00000 0.00000 -0.00000 0.00000 2.10284 A54 2.24820 0.00000 -0.00000 0.00000 -0.00000 2.24820 A55 1.99670 -0.00000 0.00000 -0.00000 0.00000 1.99670 A56 2.07765 0.00000 0.00000 -0.00000 0.00000 2.07765 A57 2.20879 -0.00000 -0.00000 0.00000 -0.00000 2.20879 A58 2.11891 -0.00000 -0.00000 0.00000 -0.00000 2.11891 A59 2.08757 -0.00000 0.00000 -0.00000 0.00000 2.08757 A60 2.07671 0.00000 0.00000 -0.00000 0.00000 2.07671 A61 2.10775 -0.00000 -0.00000 0.00000 -0.00000 2.10775 A62 2.10186 0.00000 -0.00000 0.00000 -0.00000 2.10186 A63 2.07350 -0.00000 0.00000 -0.00000 0.00000 2.07350 A64 2.08904 -0.00000 -0.00000 -0.00000 -0.00000 2.08904 A65 2.09974 0.00000 0.00000 -0.00000 0.00000 2.09974 A66 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A67 2.09603 0.00000 0.00000 -0.00000 0.00000 2.09603 A68 2.09272 -0.00000 -0.00000 -0.00000 -0.00000 2.09272 A69 2.09443 -0.00000 -0.00000 0.00000 -0.00000 2.09443 A70 2.08932 -0.00000 -0.00000 -0.00000 -0.00000 2.08932 A71 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A72 2.09970 0.00000 0.00000 -0.00000 0.00000 2.09970 A73 2.10749 0.00000 -0.00000 0.00000 0.00000 2.10749 A74 2.07889 0.00000 0.00000 -0.00000 0.00000 2.07889 A75 2.09681 -0.00000 0.00000 -0.00000 -0.00000 2.09681 A76 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 A77 3.14162 0.00000 0.00000 -0.00000 0.00000 3.14162 D1 0.00774 -0.00000 -0.00000 0.00000 -0.00000 0.00774 D2 3.13444 -0.00000 -0.00000 0.00000 -0.00000 3.13444 D3 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0.00000 0.00000 0.00001 -0.03496 D40 -2.58470 -0.00000 0.00000 0.00000 0.00000 -2.58470 D41 2.44941 0.00000 0.00001 0.00001 0.00001 2.44943 D42 -0.10032 0.00000 0.00000 0.00000 0.00001 -0.10031 D43 0.07801 -0.00000 -0.00000 -0.00000 -0.00001 0.07801 D44 2.67106 -0.00000 -0.00000 -0.00000 -0.00000 2.67106 D45 -2.39294 0.00000 -0.00000 -0.00000 -0.00001 -2.39295 D46 0.20011 0.00000 -0.00000 -0.00000 -0.00000 0.20010 D47 -2.89966 -0.00000 -0.00001 -0.00001 -0.00002 -2.89968 D48 0.25885 -0.00000 -0.00000 -0.00001 -0.00001 0.25884 D49 -0.27816 -0.00000 -0.00000 -0.00001 -0.00001 -0.27817 D50 2.88035 0.00000 -0.00000 -0.00000 -0.00001 2.88034 D51 2.27675 -0.00000 -0.00001 -0.00001 -0.00002 2.27673 D52 -0.84792 -0.00000 -0.00000 -0.00001 -0.00001 -0.84793 D53 0.06499 0.00000 0.00001 0.00001 0.00002 0.06501 D54 3.09158 0.00000 0.00001 0.00001 0.00002 3.09160 D55 -2.50841 0.00000 0.00001 0.00001 0.00002 -2.50839 D56 0.51818 0.00000 0.00000 0.00001 0.00001 0.51819 D57 1.22656 0.00000 0.00001 0.00001 0.00002 1.22659 D58 -2.03003 0.00000 0.00001 0.00001 0.00002 -2.03001 D59 -0.22250 0.00000 0.00000 0.00000 0.00001 -0.22249 D60 -2.56455 0.00000 0.00000 0.00000 0.00001 -2.56454 D61 2.28300 -0.00000 -0.00000 -0.00000 -0.00000 2.28300 D62 -0.05905 -0.00000 -0.00000 -0.00000 -0.00000 -0.05905 D63 3.13256 0.00000 0.00000 0.00000 0.00000 3.13257 D64 -0.20338 -0.00000 0.00000 0.00000 0.00000 -0.20337 D65 -0.02615 -0.00000 -0.00000 0.00000 -0.00000 -0.02615 D66 2.92110 -0.00000 -0.00000 0.00000 -0.00000 2.92110 D67 -2.83580 -0.00000 0.00000 0.00000 0.00000 -2.83580 D68 0.48864 0.00000 0.00000 0.00000 0.00001 0.48865 D69 0.49638 0.00000 0.00000 0.00000 0.00000 0.49639 D70 -2.46235 0.00000 0.00000 0.00000 0.00000 -2.46235 D71 -0.26149 -0.00000 -0.00000 -0.00000 -0.00000 -0.26149 D72 2.68491 -0.00000 -0.00000 -0.00000 -0.00000 2.68491 D73 2.76704 0.00000 -0.00000 -0.00001 -0.00001 2.76703 D74 -0.25584 0.00000 -0.00000 -0.00000 -0.00000 -0.25585 D75 -0.07132 0.00000 0.00002 0.00001 0.00003 -0.07129 D76 3.05458 0.00000 0.00001 0.00001 0.00002 3.05461 D77 1.26036 0.00000 0.00001 0.00001 0.00002 1.26038 D78 -1.89693 0.00000 0.00001 0.00001 0.00002 -1.89691 D79 -2.68657 0.00000 0.00001 0.00001 0.00002 -2.68654 D80 0.43933 0.00000 0.00001 0.00001 0.00002 0.43935 D81 0.00837 0.00000 0.00000 -0.00000 0.00000 0.00837 D82 3.13965 0.00000 0.00000 -0.00000 0.00000 3.13965 D83 -3.12118 0.00000 0.00000 -0.00000 0.00000 -3.12118 D84 0.01010 0.00000 0.00000 -0.00000 0.00000 0.01010 D85 -2.95286 0.00000 0.00002 -0.00001 0.00001 -2.95285 D86 0.18925 0.00000 0.00002 -0.00001 0.00001 0.18926 D87 0.19947 0.00000 0.00002 -0.00001 0.00001 0.19948 D88 -2.94160 0.00000 0.00002 -0.00001 0.00001 -2.94159 D89 -3.13219 -0.00000 -0.00000 -0.00000 -0.00000 -3.13220 D90 0.02199 0.00000 -0.00000 -0.00000 -0.00000 0.02199 D91 0.00888 -0.00000 -0.00000 0.00000 -0.00000 0.00888 D92 -3.12013 0.00000 0.00000 -0.00000 0.00000 -3.12012 D93 3.13415 0.00000 0.00000 0.00000 0.00000 3.13416 D94 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00643 D95 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D96 3.13567 0.00000 -0.00000 -0.00000 -0.00000 3.13567 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14009 0.00000 0.00000 -0.00000 0.00000 -3.14008 D99 3.12443 -0.00000 -0.00000 0.00000 -0.00000 3.12443 D100 -0.01088 -0.00000 -0.00000 0.00000 -0.00000 -0.01088 D101 -0.00138 -0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 -0.00000 0.00000 -3.13954 D103 3.13395 -0.00000 -0.00000 0.00000 -0.00000 3.13395 D104 -0.00421 -0.00000 0.00000 0.00000 0.00000 -0.00421 D105 0.00330 -0.00000 -0.00000 0.00000 -0.00000 0.00330 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14146 -0.00000 -0.00000 0.00000 -0.00000 3.14146 D108 -0.00186 -0.00000 -0.00000 0.00000 -0.00000 -0.00186 D109 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D110 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D111 -3.13895 0.00000 -0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 -0.00000 0.00000 0.00163 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 0.000027 0.000004 NO Predicted change in Energy=-2.910014D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695247 5.257339 7.294678 2 9 0 -1.100813 8.022628 3.890942 3 9 0 3.912774 9.708391 3.997485 4 8 0 3.114905 5.640137 4.848039 5 1 0 3.295278 5.419607 3.912561 6 7 0 5.250515 7.453939 0.932568 7 7 0 4.383854 6.031067 2.448340 8 7 0 4.972038 7.081512 3.069435 9 7 0 2.056574 7.510319 8.469265 10 7 0 -0.504529 9.396252 15.391927 11 6 0 4.574722 6.304205 1.169938 12 6 0 5.477674 7.916559 2.150296 13 6 0 4.954534 7.172648 4.519325 14 6 0 3.552124 6.930104 5.046573 15 6 0 2.440538 8.033170 4.940775 16 6 0 1.079866 7.561362 4.598025 17 6 0 0.133633 8.438793 4.214241 18 6 0 0.374047 9.858595 4.381581 19 6 0 1.662477 10.257964 4.341373 20 6 0 2.679056 9.399448 4.452120 21 6 0 3.098826 7.552787 6.298595 22 6 0 2.318424 6.883491 7.359217 23 6 0 1.041545 5.476958 8.864613 24 6 0 1.332552 6.725923 9.338970 25 6 0 0.939172 7.282751 10.647950 26 6 0 0.403038 6.470693 11.655020 27 6 0 0.027897 7.009344 12.875159 28 6 0 0.191254 8.379795 13.107625 29 6 0 0.732488 9.200505 12.112312 30 6 0 1.102117 8.651014 10.894692 31 6 0 -0.193549 8.942229 14.371051 32 1 0 4.213599 5.649991 0.389930 33 1 0 5.989135 8.831506 2.408627 34 1 0 0.850603 6.506681 4.674674 35 1 0 -0.454860 10.488559 4.698870 36 1 0 3.738259 8.328420 6.707344 37 1 0 0.478253 4.686903 9.339027 38 1 0 0.285136 5.404507 11.496194 39 1 0 -0.385032 6.373625 13.649984 40 1 0 0.859607 10.261535 12.294764 41 1 0 1.521844 9.280140 10.119013 42 1 0 5.338629 8.148621 4.802737 43 1 0 5.601550 6.395980 4.935148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200981 0.000000 3 F 5.966638 5.290482 0.000000 4 O 2.854471 4.936048 4.232107 0.000000 5 H 3.745016 5.108993 4.333841 0.977900 0.000000 6 N 7.611927 7.029562 4.033090 4.814730 4.103878 7 N 5.595914 6.010739 4.018019 2.742556 1.924272 8 N 5.649571 6.200007 2.980572 2.947870 2.506853 9 N 2.566346 5.585033 5.317312 4.210810 5.164205 10 N 9.356017 11.598062 12.224700 11.763599 12.729025 11 C 6.848339 6.524456 4.474559 4.012541 3.153010 12 C 6.916854 6.805702 3.011923 4.247658 3.755423 13 C 4.689770 6.146914 2.790623 2.416791 2.488864 14 C 3.361564 4.917206 2.991577 1.376442 1.906189 15 C 3.715045 3.693700 2.421496 2.487966 2.935731 16 C 3.599883 2.338395 3.604961 2.809803 3.156743 17 C 4.695677 1.342226 3.992590 4.137893 4.382066 18 C 5.603861 2.405558 3.562679 5.052254 5.334621 19 C 5.807696 3.582650 2.341821 4.867297 5.124414 20 C 5.119090 4.061768 1.350629 3.805146 4.063249 21 C 2.869024 4.863590 3.256416 2.400541 3.206588 22 C 1.742666 5.001774 4.671536 2.913129 3.869966 23 C 1.714717 5.983940 7.059597 4.523086 5.441086 24 C 2.543111 6.106040 6.639587 4.952188 5.916474 25 C 3.989784 7.096910 7.678198 6.408663 7.374823 26 C 4.706869 8.059217 9.024344 7.374214 8.331597 27 C 6.082051 9.111361 10.059335 8.708558 9.671153 28 C 6.767723 9.313660 9.930233 9.180099 10.146274 29 C 6.299608 8.505252 8.730555 8.433373 9.386107 30 C 4.982864 7.368873 7.522586 7.048312 8.000132 31 C 8.198843 10.559426 11.183012 10.608366 11.574143 32 H 7.360150 6.791867 5.438341 4.591510 3.647645 33 H 7.421970 7.288271 2.757657 4.939308 4.599972 34 H 3.023029 2.592365 4.481788 2.430641 2.781903 35 H 6.223090 2.674101 4.491862 6.022679 6.354219 36 H 3.735023 5.607339 3.045999 3.327529 4.058108 37 H 2.446597 6.580437 8.095885 5.294295 6.157843 38 H 4.434277 8.161819 9.376237 7.229182 8.159208 39 H 6.779644 9.923228 11.079826 9.500620 10.453336 40 H 7.123281 8.915165 8.858478 9.049717 9.981888 41 H 4.918319 6.873757 6.585822 6.600805 7.521226 42 H 5.276695 6.504894 2.261498 3.352535 3.523523 43 H 4.703518 6.975530 3.834481 2.600440 2.705157 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185734 6.622383 6.151583 0.000000 10 N 15.683309 14.239283 13.681908 7.618349 0.000000 11 C 1.354596 1.321116 2.090491 7.815110 15.415074 12 C 1.322300 2.200080 1.340816 7.197105 14.605377 13 C 3.609925 2.432666 1.452857 4.910623 12.367670 14 C 4.481515 2.872431 2.438884 3.779965 11.382647 15 C 4.929219 3.741273 3.288778 3.587623 10.943399 16 C 5.553506 4.228390 4.209019 3.992876 11.062796 17 C 6.158068 5.194221 5.153926 4.760777 11.236754 18 C 6.438789 5.870770 5.529506 5.005442 11.055015 19 C 5.688280 5.371790 4.760343 4.974370 11.293945 20 C 4.773327 4.274045 3.541527 4.482604 11.393621 21 C 5.782195 4.334903 3.762778 2.408298 9.953453 22 C 7.086916 5.395307 5.048080 1.301417 8.877357 23 C 9.194630 7.255799 7.183833 2.306760 7.768979 24 C 9.303120 7.567962 7.258056 1.376907 6.866135 25 C 10.630411 8.981434 8.587107 2.459074 5.390406 26 C 11.808293 10.040076 9.744800 3.736849 4.831879 27 C 13.042196 11.342395 10.981892 4.876311 3.509264 28 C 13.216859 11.692509 11.194048 5.074426 2.595252 29 C 12.183995 10.806024 10.209679 4.228679 3.510613 30 C 10.857537 9.432645 8.869852 2.845149 4.833406 31 C 14.575516 13.098798 12.564716 6.476458 1.159756 32 H 2.150321 2.100299 3.131170 8.566751 16.166481 33 H 2.149884 3.228152 2.129233 7.344515 14.527652 34 H 5.853194 4.203169 4.460207 4.106163 11.182375 35 H 7.479656 6.953220 6.611675 5.421540 10.748817 36 H 6.033214 4.881981 4.038734 2.569380 9.724376 37 H 10.054827 8.033808 8.076884 3.349518 7.731845 38 H 11.850965 9.952674 9.787220 4.090812 5.633324 39 H 13.952030 12.179345 11.880544 5.838953 3.490690 40 H 12.500486 11.281366 10.589208 4.861724 3.493136 41 H 10.081110 8.808337 8.150728 2.477876 5.650069 42 H 3.933008 3.307388 2.068199 4.962130 12.158537 43 H 4.154895 2.792876 2.084976 5.128214 12.475177 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057802 3.615143 1.517752 0.000000 15 C 4.665112 4.126084 2.690408 1.569577 0.000000 16 C 5.054329 5.045617 3.894913 2.590703 1.480374 17 C 5.792022 5.752510 4.993725 3.828185 2.452385 18 C 6.371342 5.898910 5.311699 4.372464 2.813406 19 C 5.845629 4.983846 4.515361 3.891365 2.431948 20 C 4.893547 3.915305 3.184487 2.685755 1.470507 21 C 5.480907 4.795793 2.598838 1.469956 1.583599 22 C 6.613140 6.179073 3.885572 2.621547 2.680585 23 C 8.507390 8.409099 6.088380 4.795004 4.887525 24 C 8.799011 8.383119 6.045436 4.836616 4.720238 25 C 10.198406 9.654524 7.327707 6.190905 5.948872 26 C 11.285726 10.871166 8.492761 7.334805 7.188451 27 C 12.577084 12.064236 9.701463 8.585640 8.356046 28 C 12.885311 12.174724 9.894693 8.853113 8.478023 29 C 11.953529 11.108874 8.921397 7.939127 7.463984 30 C 10.589492 9.805580 7.594208 6.569974 6.133697 31 C 14.281630 13.511537 11.255696 10.248151 9.833357 32 H 1.080193 3.135937 4.463112 4.874481 5.434471 33 H 3.149947 1.079563 2.877022 4.063633 4.431891 34 H 5.117932 5.456192 4.160517 2.759676 2.220106 35 H 7.433631 6.950206 6.347365 5.370235 3.804048 36 H 5.954829 4.895088 2.757274 2.179012 2.211791 37 H 9.280665 9.332886 7.031753 5.736358 5.864528 38 H 11.217913 10.982653 8.579412 7.389064 7.384386 39 H 13.429651 12.999800 10.607466 9.477845 9.305281 40 H 12.378380 11.390157 9.314886 8.419284 7.845133 41 H 9.912729 9.000467 6.897927 5.947634 5.404913 42 H 4.145196 2.666202 1.086450 2.176198 2.903673 43 H 3.903794 3.175360 1.093047 2.120813 3.559834 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770734 2.379687 1.349505 0.000000 20 C 2.440749 2.731049 2.351352 1.335196 0.000000 21 C 2.639737 3.731208 4.051680 3.634804 2.644964 22 C 3.101244 4.133177 4.636610 4.574354 3.861516 23 C 4.748682 5.587730 6.304115 6.610845 6.126782 24 C 4.820619 5.534815 5.942059 6.128633 5.730804 25 C 6.057971 6.586194 6.798656 7.010562 6.774652 26 C 7.172784 7.701376 8.023817 8.331809 8.101829 27 C 8.361956 8.778725 8.965429 9.276361 9.148160 28 C 8.594926 8.893767 8.852351 9.085108 9.063477 29 C 7.698829 7.957284 7.766966 7.897505 7.906152 30 C 6.390294 6.753623 6.664004 6.770693 6.674850 31 C 9.951905 10.174541 10.047457 10.284475 10.336639 32 H 5.584056 6.248911 6.956132 6.584492 5.737128 33 H 5.523373 6.140145 6.039592 4.948764 3.931290 34 H 1.082030 2.111658 3.398284 3.852578 3.429413 35 H 3.306665 2.186946 1.088400 2.159651 3.326932 36 H 3.479175 4.384185 4.366753 3.691860 2.712019 37 H 5.576877 6.360730 7.164742 7.577312 7.136770 38 H 7.271063 7.890291 8.394315 8.754689 8.444489 39 H 9.246329 9.673013 9.930987 10.292260 10.156030 40 H 8.159610 8.315304 7.938299 7.993812 8.096953 41 H 5.799212 6.123833 5.879641 5.861488 5.785072 42 H 4.303933 5.246190 5.267680 4.263364 2.959869 43 H 4.681601 5.881404 6.294674 5.548314 4.218425 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863529 3.588525 2.540012 1.475885 0.000000 26 C 6.093398 4.721550 3.030111 2.508630 1.400382 27 C 7.278539 5.973941 4.411368 3.779826 2.421907 28 C 7.449887 6.309356 5.210817 4.270904 2.795154 29 C 6.489518 5.520477 4.950542 3.764978 2.421746 30 C 5.130016 4.135593 3.768226 2.485830 1.399849 31 C 8.828071 7.727498 6.622267 5.706386 4.230651 32 H 6.306795 7.326948 9.050530 9.462736 10.891040 33 H 5.012071 6.463530 8.798374 8.610859 9.787094 34 H 2.964113 3.082735 4.318840 4.694252 6.024132 35 H 4.879197 5.269257 6.686463 6.235608 6.900152 36 H 1.085153 2.128072 4.478494 3.909076 4.945370 37 H 4.932031 3.482942 1.080072 2.210753 2.943494 38 H 6.288641 4.841099 2.739092 2.738036 2.162194 39 H 8.220135 6.866032 5.073353 4.653929 3.404737 40 H 6.950213 6.156212 5.889925 4.632596 3.404626 41 H 4.479533 3.740981 4.033410 2.677372 2.146821 42 H 2.758500 4.154248 6.488570 6.216923 7.366917 43 H 3.075844 4.110072 6.089247 6.142218 7.426994 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412595 2.787701 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920410 13.238159 13.615096 12.733362 11.359466 33 H 11.057744 12.182156 12.177357 11.042192 9.794326 34 H 6.994772 8.256965 8.663600 7.911327 6.584076 35 H 8.078816 8.898860 8.693188 7.617611 6.647478 36 H 6.249348 7.317697 7.317615 6.245708 4.958548 37 H 2.924275 4.254501 5.284141 5.303617 4.303891 38 H 1.084380 2.131482 3.384946 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609836 9.729636 9.773437 8.703613 7.437227 43 H 8.496280 9.720370 9.999810 9.115087 7.800400 31 32 33 34 35 31 C 0.000000 32 H 15.024431 0.000000 33 H 13.466159 4.165298 0.000000 34 H 10.051959 5.513863 6.078182 0.000000 35 H 9.798495 7.985813 7.036768 4.190486 0.000000 36 H 8.635293 6.878201 4.878371 3.973543 5.126638 37 H 6.624227 9.745085 9.776401 5.020601 7.487389 38 H 4.583603 11.783131 11.263383 6.933086 8.520494 39 H 2.674758 14.053472 13.154440 9.060943 9.851904 40 H 2.675944 13.200025 11.229102 8.494986 7.712131 41 H 4.597454 10.727468 8.922332 6.146826 5.894539 42 H 11.080949 5.194392 2.573179 4.780664 6.249049 43 H 11.362342 4.810604 3.530626 4.759369 7.313353 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588354 2.281582 0.000000 39 H 8.308008 4.708996 2.455021 0.000000 40 H 6.575928 6.321261 4.955649 4.301348 0.000000 41 H 4.178248 4.774441 4.294951 4.954973 2.477011 42 H 2.494201 7.495644 8.824416 10.685723 8.980896 43 H 3.216653 6.968735 8.502623 10.572986 9.570396 41 42 43 41 H 0.000000 42 H 6.641609 0.000000 43 H 7.199641 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248742 0.0642517 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8912803860 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8571632990 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-97198.chk" B after Tr= 0.000016 -0.000013 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. B after Tr= 0.000002 -0.000002 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2358. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1805 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1784. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2184 1826. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 3 cycles NFock= 3 Conv=0.47D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001499 -0.000000252 0.000000041 2 9 -0.000000318 -0.000002300 -0.000000189 3 9 -0.000001297 0.000001078 0.000000015 4 8 0.000001372 0.000000484 0.000000094 5 1 0.000001515 0.000000619 0.000000149 6 7 0.000000272 0.000001750 0.000000142 7 7 0.000001190 0.000001258 0.000000133 8 7 0.000000448 0.000001718 0.000000135 9 7 0.000000022 -0.000000057 -0.000000080 10 7 -0.000001426 -0.000001433 -0.000000226 11 6 0.000001006 0.000001364 0.000000065 12 6 -0.000000037 0.000001978 0.000000096 13 6 0.000000405 0.000001736 0.000000091 14 6 0.000000515 0.000000934 0.000000055 15 6 -0.000000487 0.000000020 -0.000000028 16 6 0.000000193 -0.000000771 0.000000013 17 6 -0.000000247 -0.000001558 -0.000000023 18 6 -0.000001598 -0.000001335 -0.000000166 19 6 -0.000001573 -0.000000295 -0.000000215 20 6 -0.000000997 0.000000100 0.000000020 21 6 -0.000000024 0.000000587 0.000000069 22 6 0.000000461 0.000000154 0.000000061 23 6 0.000001315 -0.000000678 0.000000061 24 6 0.000000511 -0.000000383 0.000000040 25 6 0.000000081 -0.000000660 -0.000000004 26 6 0.000000593 -0.000000948 -0.000000050 27 6 0.000000199 -0.000001293 -0.000000074 28 6 -0.000000681 -0.000001058 -0.000000196 29 6 -0.000001200 -0.000000656 -0.000000211 30 6 -0.000000830 -0.000000562 -0.000000096 31 6 -0.000001229 -0.000001125 0.000000131 32 1 0.000001487 0.000001075 0.000000151 33 1 -0.000000683 0.000002322 0.000000075 34 1 0.000000785 -0.000000836 0.000000021 35 1 -0.000001843 -0.000001783 -0.000000233 36 1 -0.000000470 0.000001016 0.000000006 37 1 0.000001825 -0.000001027 0.000000073 38 1 0.000001288 -0.000001037 0.000000044 39 1 0.000000585 -0.000001403 0.000000002 40 1 -0.000001941 -0.000000615 -0.000000142 41 1 -0.000001236 -0.000000283 -0.000000090 42 1 -0.000000292 0.000001988 0.000000097 43 1 0.000000845 0.000002165 0.000000146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002322 RMS 0.000000917 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 0.000000042 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 44 138 DE= 7.28D-12 DEPred=-2.91D-11 R=-2.50D-01 Trust test=-2.50D-01 RLast= 9.50D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00192 0.00297 0.00325 0.00575 0.00947 Eigenvalues --- 0.01166 0.01312 0.01508 0.01636 0.01820 Eigenvalues --- 0.01861 0.01923 0.01972 0.02038 0.02068 Eigenvalues --- 0.02103 0.02148 0.02154 0.02169 0.02175 Eigenvalues --- 0.02207 0.02216 0.02255 0.02284 0.02430 Eigenvalues --- 0.02447 0.02527 0.02593 0.02602 0.02710 Eigenvalues --- 0.03135 0.03571 0.04279 0.05117 0.05488 Eigenvalues --- 0.05738 0.05800 0.06626 0.06858 0.07329 Eigenvalues --- 0.07364 0.08198 0.09203 0.10121 0.11997 Eigenvalues --- 0.12779 0.14193 0.15535 0.15785 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17458 0.18575 0.19350 0.20471 Eigenvalues --- 0.21971 0.22329 0.22891 0.23288 0.23794 Eigenvalues --- 0.23891 0.24224 0.24488 0.24785 0.25044 Eigenvalues --- 0.25119 0.25229 0.25941 0.26918 0.27769 Eigenvalues --- 0.29641 0.29964 0.30743 0.31029 0.32148 Eigenvalues --- 0.33172 0.33997 0.34390 0.34872 0.35001 Eigenvalues --- 0.35082 0.35282 0.35320 0.35388 0.35432 Eigenvalues --- 0.35450 0.35479 0.35574 0.35720 0.35814 Eigenvalues --- 0.36169 0.36256 0.36686 0.40327 0.42266 Eigenvalues --- 0.42538 0.43539 0.43985 0.45847 0.46584 Eigenvalues --- 0.46606 0.48029 0.48126 0.49045 0.49589 Eigenvalues --- 0.50539 0.50699 0.51524 0.52290 0.53817 Eigenvalues --- 0.54214 0.56316 0.56699 0.58160 0.60188 Eigenvalues --- 0.64050 0.68643 1.28484 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-2.89964582D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92304811D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002825 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 0.00000 -0.00000 -0.00000 3.29316 R2 3.24034 0.00000 0.00000 0.00000 0.00000 3.24035 R3 2.53644 0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 -0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 -0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 -0.00000 0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 0.00000 0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 -0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 -0.00000 0.00000 0.00000 0.00000 2.04127 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 0.00000 0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 -0.00000 0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 -0.00000 0.00000 0.00000 0.00000 2.96608 R22 2.77781 0.00000 0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 -0.00000 0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 -0.00000 0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 0.00000 0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 -0.00000 0.00000 0.00000 0.00000 2.54414 R27 2.04474 -0.00000 0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 0.00000 0.00000 -0.00000 -0.00000 2.73954 R29 2.55020 0.00000 0.00000 0.00000 0.00000 2.55020 R30 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R31 2.52315 0.00000 0.00000 0.00000 0.00000 2.52316 R32 2.79137 -0.00000 0.00000 -0.00000 -0.00000 2.79136 R33 2.05064 -0.00000 0.00000 0.00000 0.00000 2.05064 R34 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R36 2.78902 -0.00000 0.00000 -0.00000 -0.00000 2.78902 R37 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R38 2.64533 -0.00000 0.00000 0.00000 0.00000 2.64533 R39 2.61822 0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 R41 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R42 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R43 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R44 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 R45 2.61928 0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R47 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.55370 0.00000 0.00000 0.00000 0.00000 1.55370 A2 1.86579 0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79392 0.00000 0.00000 0.00000 0.00000 1.79392 A4 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A5 1.90961 -0.00000 0.00000 0.00000 0.00000 1.90961 A6 2.09550 0.00000 0.00000 -0.00000 -0.00000 2.09550 A7 2.27783 -0.00000 0.00000 0.00000 0.00000 2.27783 A8 1.94999 0.00000 0.00000 0.00000 0.00000 1.94999 A9 2.00108 -0.00000 0.00000 -0.00000 -0.00000 2.00108 A10 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A11 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A12 1.92690 0.00000 0.00000 -0.00000 -0.00000 1.92690 A13 2.21214 0.00000 0.00000 -0.00000 -0.00000 2.21214 A14 2.14415 -0.00000 0.00000 0.00000 0.00000 2.14415 A15 1.92600 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A16 1.88853 0.00000 0.00000 0.00000 0.00000 1.88854 A17 1.90492 0.00000 0.00000 -0.00000 -0.00000 1.90492 A18 1.96016 0.00000 0.00000 0.00000 0.00000 1.96016 A19 1.87680 0.00000 0.00000 -0.00000 -0.00000 1.87680 A20 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A21 1.97487 -0.00000 0.00000 -0.00000 -0.00000 1.97486 A22 2.00859 0.00000 0.00000 -0.00000 -0.00000 2.00859 A23 2.00633 0.00000 0.00000 -0.00000 -0.00000 2.00633 A24 2.11608 -0.00000 0.00000 0.00000 0.00000 2.11609 A25 2.10962 0.00000 0.00000 0.00000 0.00000 2.10963 A26 2.02926 -0.00000 0.00000 -0.00000 -0.00000 2.02925 A27 2.16578 -0.00000 0.00000 -0.00000 -0.00000 2.16577 A28 1.94794 0.00000 0.00000 0.00000 0.00000 1.94794 A29 2.07592 0.00000 0.00000 0.00001 0.00001 2.07593 A30 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A31 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A32 2.08174 -0.00000 0.00000 0.00000 0.00000 2.08174 A33 2.10196 -0.00000 0.00000 -0.00000 -0.00000 2.10196 A34 2.10946 0.00000 0.00000 -0.00000 -0.00000 2.10946 A35 2.07600 -0.00000 0.00000 0.00000 0.00000 2.07600 A36 2.08154 0.00000 0.00000 0.00000 0.00000 2.08154 A37 2.03166 -0.00000 0.00000 0.00000 0.00000 2.03167 A38 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06486 A39 2.17064 -0.00000 0.00000 -0.00000 -0.00000 2.17064 A40 2.13431 -0.00000 0.00000 -0.00000 -0.00000 2.13430 A41 2.06297 0.00000 0.00000 -0.00000 -0.00000 2.06297 A42 2.11820 -0.00000 0.00000 -0.00000 -0.00000 2.11819 A43 2.09611 0.00000 0.00000 0.00000 0.00000 2.09611 A44 2.19267 0.00000 0.00000 0.00000 0.00000 2.19267 A45 2.02851 -0.00000 0.00000 -0.00000 -0.00000 2.02851 A46 2.13351 0.00000 0.00000 0.00000 0.00000 2.13352 A47 1.92954 -0.00000 0.00000 -0.00000 -0.00000 1.92954 A48 1.94413 -0.00000 0.00000 -0.00000 -0.00000 1.94413 A49 1.99225 0.00000 0.00000 0.00000 0.00000 1.99225 A50 2.19586 -0.00000 0.00000 0.00000 0.00000 2.19586 A51 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A52 1.93209 -0.00000 0.00000 -0.00000 -0.00000 1.93209 A53 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A54 2.24820 0.00000 0.00000 0.00000 0.00000 2.24820 A55 1.99670 -0.00000 0.00000 0.00000 0.00000 1.99670 A56 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A57 2.20879 -0.00000 0.00000 -0.00000 -0.00000 2.20879 A58 2.11891 -0.00000 0.00000 -0.00000 -0.00000 2.11891 A59 2.08757 -0.00000 0.00000 -0.00000 -0.00000 2.08757 A60 2.07671 0.00000 0.00000 0.00000 0.00000 2.07671 A61 2.10775 0.00000 0.00000 -0.00000 -0.00000 2.10775 A62 2.10186 0.00000 0.00000 -0.00000 -0.00000 2.10186 A63 2.07350 -0.00000 0.00000 0.00000 0.00000 2.07350 A64 2.08904 -0.00000 0.00000 -0.00000 -0.00000 2.08904 A65 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A66 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A67 2.09603 -0.00000 0.00000 0.00000 0.00000 2.09603 A68 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A69 2.09443 0.00000 0.00000 -0.00000 -0.00000 2.09443 A70 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A71 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A72 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A73 2.10749 0.00000 0.00000 -0.00000 -0.00000 2.10749 A74 2.07889 -0.00000 0.00000 0.00000 0.00000 2.07889 A75 2.09681 -0.00000 0.00000 -0.00000 -0.00000 2.09681 A76 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 A77 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00774 D2 3.13444 -0.00000 0.00000 -0.00000 -0.00000 3.13444 D3 -0.00873 0.00000 0.00000 -0.00000 -0.00000 -0.00873 D4 3.12197 0.00000 0.00000 0.00000 0.00000 3.12197 D5 -0.84940 -0.00000 0.00000 -0.00001 -0.00001 -0.84940 D6 1.68805 -0.00000 0.00000 -0.00001 -0.00001 1.68804 D7 2.91111 0.00000 0.00000 -0.00001 -0.00001 2.91110 D8 -0.00816 -0.00000 0.00000 -0.00000 -0.00000 -0.00816 D9 3.13412 0.00000 0.00000 0.00000 0.00000 3.13412 D10 0.00732 0.00000 0.00000 0.00000 0.00000 0.00732 D11 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13052 D12 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 D13 3.11970 -0.00000 0.00000 -0.00000 -0.00000 3.11970 D14 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.13673 0.00000 0.00000 -0.00000 -0.00000 -3.13673 D16 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D17 3.13351 -0.00000 0.00000 -0.00000 -0.00000 3.13350 D18 -3.12184 0.00000 0.00000 0.00000 0.00000 -3.12184 D19 0.01617 0.00000 0.00000 -0.00000 -0.00000 0.01617 D20 -0.84256 0.00000 0.00000 -0.00000 -0.00000 -0.84256 D21 -2.99357 0.00000 0.00000 -0.00000 -0.00000 -2.99357 D22 1.21627 -0.00000 0.00000 -0.00000 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2.44943 -0.00000 0.00000 -0.00001 -0.00001 2.44941 D42 -0.10031 -0.00000 0.00000 -0.00000 -0.00000 -0.10032 D43 0.07801 0.00000 0.00000 0.00001 0.00001 0.07801 D44 2.67106 -0.00000 0.00000 0.00000 0.00000 2.67106 D45 -2.39295 0.00000 0.00000 0.00000 0.00000 -2.39295 D46 0.20010 0.00000 0.00000 -0.00000 -0.00000 0.20010 D47 -2.89968 0.00000 0.00000 0.00003 0.00003 -2.89965 D48 0.25884 0.00000 0.00000 0.00002 0.00002 0.25886 D49 -0.27817 0.00000 0.00000 0.00002 0.00002 -0.27816 D50 2.88034 0.00000 0.00000 0.00001 0.00001 2.88036 D51 2.27673 0.00000 0.00000 0.00003 0.00003 2.27676 D52 -0.84793 0.00000 0.00000 0.00002 0.00002 -0.84791 D53 0.06501 -0.00000 0.00000 -0.00003 -0.00003 0.06498 D54 3.09160 -0.00000 0.00000 -0.00003 -0.00003 3.09157 D55 -2.50839 -0.00000 0.00000 -0.00002 -0.00002 -2.50841 D56 0.51819 -0.00000 0.00000 -0.00002 -0.00002 0.51818 D57 1.22659 -0.00000 0.00000 -0.00004 -0.00004 1.22655 D58 -2.03001 -0.00000 0.00000 -0.00003 -0.00003 -2.03004 D59 -0.22249 0.00000 0.00000 -0.00001 -0.00001 -0.22250 D60 -2.56454 -0.00000 0.00000 -0.00001 -0.00001 -2.56455 D61 2.28300 0.00000 0.00000 0.00000 0.00000 2.28300 D62 -0.05905 0.00000 0.00000 0.00000 0.00000 -0.05904 D63 3.13257 -0.00000 0.00000 -0.00000 -0.00000 3.13256 D64 -0.20337 -0.00000 0.00000 -0.00001 -0.00001 -0.20338 D65 -0.02615 -0.00000 0.00000 -0.00000 -0.00000 -0.02615 D66 2.92110 0.00000 0.00000 -0.00000 -0.00000 2.92110 D67 -2.83580 0.00000 0.00000 -0.00000 -0.00000 -2.83581 D68 0.48865 0.00000 0.00000 -0.00001 -0.00001 0.48864 D69 0.49639 -0.00000 0.00000 -0.00000 -0.00000 0.49638 D70 -2.46235 -0.00000 0.00000 -0.00000 -0.00000 -2.46235 D71 -0.26149 0.00000 0.00000 0.00000 0.00000 -0.26149 D72 2.68491 0.00000 0.00000 0.00000 0.00000 2.68491 D73 2.76703 0.00000 0.00000 0.00002 0.00002 2.76704 D74 -0.25585 0.00000 0.00000 0.00001 0.00001 -0.25584 D75 -0.07129 -0.00000 0.00000 -0.00002 -0.00002 -0.07131 D76 3.05461 -0.00000 0.00000 -0.00002 -0.00002 3.05459 D77 1.26038 -0.00000 0.00000 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D96 3.13567 0.00000 0.00000 -0.00000 -0.00000 3.13567 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D99 3.12443 -0.00000 0.00000 -0.00000 -0.00000 3.12443 D100 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D101 -0.00138 -0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D104 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D105 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D110 3.14149 0.00000 0.00000 0.00000 0.00000 3.14150 D111 -3.13895 0.00000 0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 0.00000 0.00000 0.00163 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 0.000028 0.000004 NO Predicted change in Energy=-1.454461D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695215 5.257349 7.294675 2 9 0 -1.100793 8.022606 3.890858 3 9 0 3.912791 9.708394 3.997528 4 8 0 3.114901 5.640138 4.848048 5 1 0 3.295274 5.419608 3.912570 6 7 0 5.250513 7.453955 0.932584 7 7 0 4.383849 6.031076 2.448348 8 7 0 4.972036 7.081517 3.069448 9 7 0 2.056564 7.510322 8.469270 10 7 0 -0.504486 9.396240 15.391956 11 6 0 4.574716 6.304221 1.169947 12 6 0 5.477673 7.916568 2.150314 13 6 0 4.954532 7.172645 4.519339 14 6 0 3.552119 6.930105 5.046583 15 6 0 2.440531 8.033171 4.940774 16 6 0 1.079868 7.561357 4.598004 17 6 0 0.133643 8.438779 4.214181 18 6 0 0.374049 9.858583 4.381504 19 6 0 1.662479 10.257960 4.341328 20 6 0 2.679057 9.399447 4.452117 21 6 0 3.098811 7.552790 6.298598 22 6 0 2.318405 6.883496 7.359218 23 6 0 1.041520 5.476967 8.864612 24 6 0 1.332539 6.725927 9.338974 25 6 0 0.939170 7.282752 10.647959 26 6 0 0.403047 6.470690 11.655032 27 6 0 0.027917 7.009338 12.875176 28 6 0 0.191274 8.379788 13.107644 29 6 0 0.732497 9.200503 12.112327 30 6 0 1.102114 8.651015 10.894702 31 6 0 -0.193516 8.942219 14.371075 32 1 0 4.213591 5.650013 0.389936 33 1 0 5.989137 8.831512 2.408650 34 1 0 0.850603 6.506677 4.674665 35 1 0 -0.454869 10.488551 4.698757 36 1 0 3.738241 8.328425 6.707349 37 1 0 0.478223 4.686914 9.339026 38 1 0 0.285145 5.404504 11.496205 39 1 0 -0.385003 6.373617 13.650004 40 1 0 0.859616 10.261532 12.294780 41 1 0 1.521833 9.280143 10.119021 42 1 0 5.338632 8.148614 4.802758 43 1 0 5.601542 6.395970 4.935158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200989 0.000000 3 F 5.966625 5.290490 0.000000 4 O 2.854473 4.936035 4.232106 0.000000 5 H 3.745017 5.108960 4.333847 0.977900 0.000000 6 N 7.611927 7.029498 4.033098 4.814731 4.103882 7 N 5.595917 6.010684 4.018024 2.742558 1.924275 8 N 5.649573 6.199969 2.980573 2.947871 2.506855 9 N 2.566346 5.585087 5.317290 4.210809 5.164204 10 N 9.356017 11.598177 12.224678 11.763598 12.729025 11 C 6.848340 6.524386 4.474567 4.012543 3.153013 12 C 6.916855 6.805657 3.011926 4.247658 3.755426 13 C 4.689775 6.146901 2.790616 2.416789 2.488864 14 C 3.361566 4.917200 2.991570 1.376442 1.906189 15 C 3.715041 3.693699 2.421494 2.487967 2.935728 16 C 3.599881 2.338395 3.604967 2.809798 3.156728 17 C 4.695684 1.342226 3.992595 4.137884 4.382040 18 C 5.603874 2.405557 3.562680 5.052249 5.334600 19 C 5.807705 3.582653 2.341821 4.867297 5.124403 20 C 5.119087 4.061769 1.350629 3.805145 4.063244 21 C 2.869024 4.863602 3.256396 2.400540 3.206586 22 C 1.742666 5.001801 4.671517 2.913129 3.869965 23 C 1.714717 5.983980 7.059581 4.523087 5.441087 24 C 2.543111 6.106100 6.639567 4.952188 5.916474 25 C 3.989784 7.096989 7.678176 6.408662 7.374822 26 C 4.706869 8.059304 9.024322 7.374212 8.331595 27 C 6.082051 9.111458 10.059313 8.708557 9.671152 28 C 6.767723 9.313762 9.930211 9.180098 10.146274 29 C 6.299608 8.505348 8.730532 8.433374 9.386108 30 C 4.982864 7.368958 7.522564 7.048313 8.000132 31 C 8.198843 10.559536 11.182990 10.608365 11.574143 32 H 7.360151 6.791785 5.438351 4.591512 3.647649 33 H 7.421970 7.288235 2.757656 4.939309 4.599974 34 H 3.023018 2.592363 4.481796 2.430637 2.781892 35 H 6.223113 2.674099 4.491862 6.022679 6.354199 36 H 3.735025 5.607353 3.045966 3.327528 4.058106 37 H 2.446597 6.580476 8.095870 5.294297 6.157844 38 H 4.434276 8.161899 9.376216 7.229179 8.159205 39 H 6.779644 9.923329 11.079804 9.500618 10.453334 40 H 7.123281 8.915263 8.858455 9.049719 9.981889 41 H 4.918319 6.873833 6.585799 6.600807 7.521227 42 H 5.276698 6.504893 2.261489 3.352534 3.523523 43 H 4.703527 6.975515 3.834473 2.600434 2.705151 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185727 6.622380 6.151579 0.000000 10 N 15.683301 14.239281 13.681901 7.618349 0.000000 11 C 1.354596 1.321116 2.090492 7.815106 15.415071 12 C 1.322301 2.200080 1.340816 7.197099 14.605367 13 C 3.609925 2.432665 1.452857 4.910621 12.367661 14 C 4.481512 2.872429 2.438883 3.779964 11.382645 15 C 4.929207 3.741263 3.288772 3.587630 10.943413 16 C 5.553478 4.228364 4.209002 3.992899 11.062837 17 C 6.158013 5.194175 5.153894 4.760823 11.236841 18 C 6.438726 5.870724 5.529473 5.005499 11.055118 19 C 5.688231 5.371757 4.760319 4.974407 11.294011 20 C 4.773305 4.274029 3.541515 4.482612 11.393639 21 C 5.782188 4.334900 3.762775 2.408298 9.953452 22 C 7.086911 5.395306 5.048078 1.301417 8.877357 23 C 9.194628 7.255801 7.183833 2.306760 7.768979 24 C 9.303115 7.567961 7.258053 1.376907 6.866135 25 C 10.630405 8.981432 8.587103 2.459074 5.390406 26 C 11.808287 10.040073 9.744795 3.736848 4.831879 27 C 13.042189 11.342393 10.981886 4.876310 3.509264 28 C 13.216851 11.692507 11.194042 5.074425 2.595252 29 C 12.183988 10.806023 10.209674 4.228680 3.510613 30 C 10.857531 9.432643 8.869849 2.845150 4.833406 31 C 14.575509 13.098796 12.564709 6.476458 1.159755 32 H 2.150321 2.100299 3.131170 8.566747 16.166480 33 H 2.149884 3.228152 2.129233 7.344507 14.527638 34 H 5.853180 4.203155 4.460198 4.106174 11.182403 35 H 7.479587 6.953173 6.611644 5.421615 10.748958 36 H 6.033206 4.881978 4.038731 2.569377 9.724369 37 H 10.054827 8.033812 8.076886 3.349518 7.731845 38 H 11.850959 9.952672 9.787213 4.090810 5.633324 39 H 13.952023 12.179342 11.880536 5.838951 3.490691 40 H 12.500479 11.281365 10.589204 4.861725 3.493136 41 H 10.081103 8.808336 8.150726 2.477879 5.650070 42 H 3.933009 3.307388 2.068200 4.962126 12.158524 43 H 4.154895 2.792874 2.084976 5.128216 12.475168 11 12 13 14 15 11 C 0.000000 12 C 2.091916 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057800 3.615141 1.517752 0.000000 15 C 4.665099 4.126075 2.690411 1.569579 0.000000 16 C 5.054298 5.045597 3.894907 2.590700 1.480372 17 C 5.791963 5.752470 4.993715 3.828182 2.452384 18 C 6.371279 5.898866 5.311694 4.372465 2.813408 19 C 5.845582 4.983811 4.515360 3.891368 2.431952 20 C 4.893525 3.915289 3.184487 2.685755 1.470507 21 C 5.480902 4.795788 2.598841 1.469955 1.583599 22 C 6.613137 6.179070 3.885574 2.621547 2.680586 23 C 8.507391 8.409097 6.088381 4.795005 4.887527 24 C 8.799009 8.383114 6.045434 4.836616 4.720244 25 C 10.198404 9.654518 7.327703 6.190903 5.948880 26 C 11.285723 10.871158 8.492754 7.334802 7.188460 27 C 12.577081 12.064227 9.701454 8.585637 8.356056 28 C 12.885308 12.174715 9.894686 8.853111 8.478035 29 C 11.953526 11.108866 8.921393 7.939126 7.463995 30 C 10.589489 9.805573 7.594205 6.569974 6.133707 31 C 14.281627 13.511527 11.255688 10.248149 9.833370 32 H 1.080193 3.135938 4.463112 4.874478 5.434456 33 H 3.149948 1.079563 2.877022 4.063630 4.431885 34 H 5.117915 5.456182 4.160513 2.759674 2.220105 35 H 7.433562 6.950160 6.347366 5.370241 3.804052 36 H 5.954822 4.895081 2.757277 2.179010 2.211790 37 H 9.280668 9.332886 7.031755 5.736359 5.864530 38 H 11.217910 10.982645 8.579402 7.389060 7.384393 39 H 13.429648 12.999790 10.607456 9.477841 9.305292 40 H 12.378376 11.390150 9.314883 8.419284 7.845145 41 H 9.912726 9.000461 6.897928 5.947636 5.404923 42 H 4.145197 2.666203 1.086450 2.176199 2.903681 43 H 3.903793 3.175361 1.093047 2.120813 3.559838 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449702 0.000000 19 C 2.770737 2.379690 1.349506 0.000000 20 C 2.440750 2.731049 2.351351 1.335197 0.000000 21 C 2.639740 3.731219 4.051699 3.634818 2.644963 22 C 3.101254 4.133202 4.636642 4.574376 3.861517 23 C 4.748695 5.587762 6.304153 6.610869 6.126785 24 C 4.820642 5.534864 5.942116 6.128669 5.730811 25 C 6.058001 6.586257 6.798730 7.010609 6.774663 26 C 7.172816 7.701443 8.023894 8.331858 8.101841 27 C 8.361992 8.778799 8.965516 9.276417 9.148174 28 C 8.594964 8.893845 8.852443 9.085168 9.063493 29 C 7.698865 7.957359 7.767057 7.897564 7.906168 30 C 6.390326 6.753691 6.664087 6.770746 6.674863 31 C 9.951945 10.174625 10.047556 10.284539 10.336656 32 H 5.584021 6.248844 6.956060 6.584440 5.737105 33 H 5.523358 6.140113 6.039556 4.948733 3.931277 34 H 1.082030 2.111657 3.398282 3.852581 3.429415 35 H 3.306666 2.186944 1.088400 2.159651 3.326931 36 H 3.479177 4.384198 4.366775 3.691877 2.712016 37 H 5.576889 6.360760 7.164778 7.577335 7.136772 38 H 7.271092 7.890352 8.394385 8.754733 8.444498 39 H 9.246366 9.673089 9.931074 10.292315 10.156044 40 H 8.159646 8.315380 7.938393 7.993873 8.096970 41 H 5.799240 6.123896 5.879720 5.861540 5.785084 42 H 4.303935 5.246192 5.267688 4.263374 2.959877 43 H 4.681595 5.881394 6.294673 5.548317 4.218427 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863529 3.588525 2.540012 1.475885 0.000000 26 C 6.093396 4.721549 3.030111 2.508630 1.400381 27 C 7.278537 5.973940 4.411368 3.779826 2.421907 28 C 7.449886 6.309356 5.210816 4.270903 2.795154 29 C 6.489518 5.520477 4.950542 3.764978 2.421746 30 C 5.130016 4.135593 3.768225 2.485830 1.399849 31 C 8.828070 7.727498 6.622267 5.706386 4.230651 32 H 6.306789 7.326944 9.050532 9.462734 10.891038 33 H 5.012066 6.463526 8.798371 8.610853 9.787085 34 H 2.964110 3.082736 4.318843 4.694263 6.024149 35 H 4.879224 5.269301 6.686517 6.235686 6.900253 36 H 1.085153 2.128071 4.478493 3.909073 4.945366 37 H 4.932031 3.482942 1.080072 2.210753 2.943494 38 H 6.288638 4.841097 2.739093 2.738035 2.162194 39 H 8.220132 6.866030 5.073354 4.653928 3.404737 40 H 6.950214 6.156213 5.889924 4.632596 3.404626 41 H 4.479535 3.740983 4.033409 2.677372 2.146821 42 H 2.758503 4.154249 6.488569 6.216919 7.366910 43 H 3.075852 4.110077 6.089251 6.142219 7.426991 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920409 13.238159 13.615095 12.733360 11.359464 33 H 11.057733 12.182144 12.177345 11.042181 9.794317 34 H 6.994792 8.256988 8.663624 7.911350 6.584094 35 H 8.078922 8.898979 8.693317 7.617738 6.647592 36 H 6.249341 7.317690 7.317608 6.245703 4.958544 37 H 2.924277 4.254502 5.284141 5.303616 4.303890 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406544 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609825 9.729624 9.773427 8.703606 7.437222 43 H 8.496272 9.720360 9.999803 9.115084 7.800400 31 32 33 34 35 31 C 0.000000 32 H 15.024430 0.000000 33 H 13.466145 4.165298 0.000000 34 H 10.051986 5.513844 6.078175 0.000000 35 H 9.798632 7.985732 7.036731 4.190484 0.000000 36 H 8.635286 6.878194 4.878364 3.973540 5.126672 37 H 6.624227 9.745088 9.776399 5.020604 7.487440 38 H 4.583604 11.783131 11.263372 6.933104 8.520590 39 H 2.674758 14.053472 13.154427 9.060967 9.852024 40 H 2.675944 13.200022 11.229092 8.495008 7.712261 41 H 4.597454 10.727465 8.922325 6.146842 5.894647 42 H 11.080938 5.194393 2.573181 4.780665 6.249062 43 H 11.362334 4.810603 3.530629 4.759362 7.313359 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588348 2.281587 0.000000 39 H 8.308001 4.708997 2.455021 0.000000 40 H 6.575924 6.321259 4.955649 4.301348 0.000000 41 H 4.178246 4.774439 4.294951 4.954973 2.477011 42 H 2.494203 7.495643 8.824404 10.685709 8.980891 43 H 3.216665 6.968739 8.502612 10.572973 9.570395 41 42 43 41 H 0.000000 42 H 6.641609 0.000000 43 H 7.199647 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248735 0.0642516 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8907550277 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8566379447 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000016 0.000013 -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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1394. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2864 1719. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1394. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2498 1751. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001543 -0.000000350 0.000000120 2 9 -0.000000088 -0.000002244 -0.000000023 3 9 -0.000001303 0.000000994 -0.000000113 4 8 0.000001327 0.000000619 0.000000091 5 1 0.000001554 0.000000632 0.000000170 6 7 0.000000323 0.000001858 0.000000046 7 7 0.000001098 0.000001215 0.000000158 8 7 0.000000533 0.000001634 0.000000072 9 7 0.000000005 0.000000048 0.000000078 10 7 -0.000001496 -0.000001371 -0.000000148 11 6 0.000001124 0.000001387 0.000000301 12 6 -0.000000130 0.000001982 -0.000000028 13 6 0.000000251 0.000001783 0.000000123 14 6 0.000000357 0.000000543 0.000000082 15 6 0.000000127 0.000000297 0.000000009 16 6 -0.000000024 -0.000000788 -0.000000087 17 6 -0.000000651 -0.000001446 -0.000000203 18 6 -0.000001196 -0.000001074 -0.000000083 19 6 -0.000001730 -0.000000647 0.000000008 20 6 -0.000001344 0.000000324 -0.000000202 21 6 0.000000123 0.000000622 -0.000000049 22 6 0.000000484 0.000000088 0.000000015 23 6 0.000001376 -0.000000667 0.000000060 24 6 0.000000408 -0.000000489 -0.000000008 25 6 0.000000090 -0.000000622 -0.000000048 26 6 0.000000598 -0.000000967 -0.000000027 27 6 0.000000168 -0.000001125 0.000000010 28 6 -0.000000729 -0.000001060 -0.000000125 29 6 -0.000001241 -0.000000697 -0.000000090 30 6 -0.000000812 -0.000000574 -0.000000083 31 6 -0.000001116 -0.000001283 -0.000000154 32 1 0.000001486 0.000001083 0.000000175 33 1 -0.000000643 0.000002328 0.000000089 34 1 0.000000784 -0.000001094 -0.000000054 35 1 -0.000001818 -0.000001870 -0.000000158 36 1 -0.000000536 0.000001058 0.000000056 37 1 0.000001852 -0.000000981 0.000000048 38 1 0.000001281 -0.000001028 0.000000033 39 1 0.000000569 -0.000001373 -0.000000049 40 1 -0.000001940 -0.000000648 -0.000000149 41 1 -0.000001212 -0.000000292 -0.000000089 42 1 -0.000000299 0.000002007 0.000000052 43 1 0.000000847 0.000002185 0.000000171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002328 RMS 0.000000918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000062 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 44 139 DE= 1.18D-11 DEPred=-1.45D-11 R=-8.13D-01 Trust test=-8.13D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00202 0.00309 0.00323 0.00576 0.00938 Eigenvalues --- 0.01162 0.01311 0.01507 0.01635 0.01820 Eigenvalues --- 0.01861 0.01915 0.01972 0.02038 0.02069 Eigenvalues --- 0.02103 0.02149 0.02154 0.02169 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02284 0.02433 Eigenvalues --- 0.02445 0.02526 0.02593 0.02606 0.02718 Eigenvalues --- 0.03132 0.03571 0.04293 0.05118 0.05477 Eigenvalues --- 0.05738 0.05800 0.06627 0.06855 0.07333 Eigenvalues --- 0.07363 0.08199 0.09201 0.10122 0.11997 Eigenvalues --- 0.12779 0.14161 0.15534 0.15785 0.15872 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16608 0.17459 0.18551 0.19351 0.20471 Eigenvalues --- 0.21970 0.22328 0.22890 0.23268 0.23794 Eigenvalues --- 0.23889 0.24224 0.24488 0.24786 0.25047 Eigenvalues --- 0.25118 0.25229 0.25939 0.26916 0.27734 Eigenvalues --- 0.29642 0.29965 0.30726 0.31030 0.32158 Eigenvalues --- 0.33168 0.33948 0.34389 0.34866 0.35001 Eigenvalues --- 0.35082 0.35282 0.35320 0.35384 0.35431 Eigenvalues --- 0.35449 0.35477 0.35574 0.35702 0.35810 Eigenvalues --- 0.36169 0.36242 0.36647 0.40326 0.42265 Eigenvalues --- 0.42538 0.43503 0.43984 0.45847 0.46585 Eigenvalues --- 0.46607 0.48019 0.48123 0.49045 0.49581 Eigenvalues --- 0.50530 0.50709 0.51541 0.52289 0.53824 Eigenvalues --- 0.54208 0.56317 0.56696 0.58160 0.60173 Eigenvalues --- 0.64055 0.68502 1.28476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-9.14364720D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32698 0.67302 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002009 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24035 -0.00000 -0.00000 0.00000 -0.00000 3.24034 R3 2.53644 -0.00000 -0.00000 0.00000 -0.00000 2.53644 R4 2.55232 0.00000 -0.00000 0.00000 -0.00000 2.55232 R5 1.84796 -0.00000 -0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 -0.00000 -0.00000 0.00000 0.00000 2.60110 R7 2.55982 0.00000 0.00000 0.00000 0.00000 2.55982 R8 2.49879 -0.00000 -0.00000 0.00000 -0.00000 2.49879 R9 2.55997 -0.00000 -0.00000 0.00000 0.00000 2.55997 R10 2.49655 -0.00000 -0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 -0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 0.00000 0.00000 -0.00000 0.00000 2.45932 R14 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R15 2.19162 0.00000 0.00000 -0.00000 0.00000 2.19162 R16 2.04127 -0.00000 -0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 0.00000 0.00000 0.00000 0.00000 2.86814 R19 2.05309 -0.00000 0.00000 -0.00000 0.00000 2.05309 R20 2.06556 -0.00000 0.00000 -0.00000 0.00000 2.06556 R21 2.96608 0.00000 -0.00000 0.00000 -0.00000 2.96607 R22 2.77781 -0.00000 0.00000 -0.00000 0.00000 2.77781 R23 2.79750 0.00000 0.00000 -0.00000 0.00000 2.79750 R24 2.77886 -0.00000 0.00000 -0.00000 0.00000 2.77886 R25 2.99257 -0.00000 0.00000 -0.00000 0.00000 2.99257 R26 2.54414 0.00000 -0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 0.00000 0.00000 -0.00000 0.00000 2.04474 R28 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R29 2.55020 -0.00000 -0.00000 0.00000 -0.00000 2.55020 R30 2.05678 -0.00000 -0.00000 -0.00000 -0.00000 2.05678 R31 2.52316 -0.00000 -0.00000 0.00000 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-0.00186 D109 0.00091 -0.00000 -0.00000 0.00000 0.00000 0.00091 D110 3.14150 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D111 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 -0.00000 -0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.120728D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695238 5.257341 7.294677 2 9 0 -1.100807 8.022626 3.890917 3 9 0 3.912781 9.708392 3.997500 4 8 0 3.114902 5.640137 4.848041 5 1 0 3.295276 5.419607 3.912563 6 7 0 5.250514 7.453944 0.932572 7 7 0 4.383852 6.031069 2.448342 8 7 0 4.972037 7.081512 3.069438 9 7 0 2.056571 7.510320 8.469266 10 7 0 -0.504518 9.396249 15.391935 11 6 0 4.574720 6.304209 1.169940 12 6 0 5.477673 7.916561 2.150301 13 6 0 4.954533 7.172645 4.519329 14 6 0 3.552122 6.930104 5.046576 15 6 0 2.440536 8.033171 4.940775 16 6 0 1.079867 7.561363 4.598019 17 6 0 0.133636 8.438792 4.214223 18 6 0 0.374050 9.858594 4.381558 19 6 0 1.662480 10.257964 4.341360 20 6 0 2.679058 9.399448 4.452120 21 6 0 3.098822 7.552787 6.298596 22 6 0 2.318418 6.883492 7.359217 23 6 0 1.041539 5.476960 8.864613 24 6 0 1.332548 6.725924 9.338971 25 6 0 0.939172 7.282751 10.647953 26 6 0 0.403046 6.470691 11.655025 27 6 0 0.027908 7.009341 12.875166 28 6 0 0.191259 8.379793 13.107630 29 6 0 0.732484 9.200505 12.112314 30 6 0 1.102110 8.651015 10.894693 31 6 0 -0.193541 8.942226 14.371058 32 1 0 4.213596 5.649997 0.389931 33 1 0 5.989135 8.831507 2.408634 34 1 0 0.850602 6.506682 4.674672 35 1 0 -0.454860 10.488561 4.698836 36 1 0 3.738255 8.328420 6.707346 37 1 0 0.478245 4.686905 9.339028 38 1 0 0.285148 5.404504 11.496201 39 1 0 -0.385015 6.373621 13.649993 40 1 0 0.859600 10.261536 12.294764 41 1 0 1.521831 9.280142 10.119012 42 1 0 5.338630 8.148616 4.802743 43 1 0 5.601546 6.395974 4.935150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200986 0.000000 3 F 5.966634 5.290485 0.000000 4 O 2.854471 4.936044 4.232106 0.000000 5 H 3.745016 5.108984 4.333844 0.977900 0.000000 6 N 7.611927 7.029543 4.033094 4.814731 4.103880 7 N 5.595915 6.010724 4.018022 2.742557 1.924273 8 N 5.649571 6.199996 2.980573 2.947871 2.506854 9 N 2.566346 5.585049 5.317304 4.210809 5.164205 10 N 9.356017 11.598095 12.224692 11.763599 12.729025 11 C 6.848340 6.524436 4.474563 4.012541 3.153011 12 C 6.916854 6.805688 3.011925 4.247658 3.755424 13 C 4.689771 6.146910 2.790620 2.416790 2.488864 14 C 3.361564 4.917204 2.991574 1.376442 1.906189 15 C 3.715045 3.693700 2.421495 2.487967 2.935731 16 C 3.599884 2.338395 3.604963 2.809802 3.156740 17 C 4.695682 1.342226 3.992592 4.137890 4.382059 18 C 5.603867 2.405558 3.562679 5.052252 5.334615 19 C 5.807701 3.582651 2.341821 4.867297 5.124411 20 C 5.119090 4.061769 1.350629 3.805146 4.063248 21 C 2.869024 4.863594 3.256409 2.400541 3.206588 22 C 1.742666 5.001783 4.671530 2.913129 3.869966 23 C 1.714717 5.983954 7.059592 4.523086 5.441086 24 C 2.543111 6.106058 6.639580 4.952188 5.916474 25 C 3.989784 7.096933 7.678190 6.408663 7.374823 26 C 4.706869 8.059246 9.024336 7.374213 8.331596 27 C 6.082051 9.111392 10.059327 8.708558 9.671153 28 C 6.767723 9.313689 9.930225 9.180099 10.146274 29 C 6.299608 8.505276 8.730546 8.433374 9.386107 30 C 4.982864 7.368893 7.522578 7.048313 8.000132 31 C 8.198843 10.559458 11.183004 10.608366 11.574144 32 H 7.360151 6.791844 5.438346 4.591511 3.647647 33 H 7.421969 7.288259 2.757656 4.939308 4.599972 34 H 3.023027 2.592364 4.481791 2.430640 2.781901 35 H 6.223100 2.674101 4.491862 6.022680 6.354214 36 H 3.735024 5.607343 3.045988 3.327529 4.058107 37 H 2.446597 6.580452 8.095880 5.294296 6.157843 38 H 4.434277 8.161849 9.376230 7.229181 8.159207 39 H 6.779644 9.923262 11.079818 9.500620 10.453336 40 H 7.123281 8.915187 8.858469 9.049718 9.981888 41 H 4.918319 6.873772 6.585814 6.600806 7.521226 42 H 5.276695 6.504894 2.261495 3.352535 3.523523 43 H 4.703519 6.975525 3.834478 2.600438 2.705154 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185732 6.622382 6.151582 0.000000 10 N 15.683306 14.239283 13.681907 7.618349 0.000000 11 C 1.354596 1.321116 2.090491 7.815109 15.415074 12 C 1.322301 2.200081 1.340816 7.197103 14.605374 13 C 3.609925 2.432665 1.452857 4.910622 12.367668 14 C 4.481514 2.872431 2.438884 3.779965 11.382647 15 C 4.929216 3.741272 3.288777 3.587625 10.943403 16 C 5.553498 4.228384 4.209015 3.992882 11.062807 17 C 6.158051 5.194208 5.153917 4.760791 11.236779 18 C 6.438769 5.870757 5.529496 5.005459 11.055046 19 C 5.688265 5.371781 4.760336 4.974381 11.293965 20 C 4.773321 4.274042 3.541524 4.482606 11.393626 21 C 5.782193 4.334903 3.762777 2.408298 9.953453 22 C 7.086915 5.395307 5.048079 1.301417 8.877357 23 C 9.194629 7.255800 7.183833 2.306760 7.768980 24 C 9.303118 7.567962 7.258055 1.376907 6.866136 25 C 10.630409 8.981434 8.587105 2.459074 5.390406 26 C 11.808291 10.040075 9.744798 3.736849 4.831879 27 C 13.042194 11.342395 10.981890 4.876311 3.509264 28 C 13.216856 11.692509 11.194046 5.074426 2.595252 29 C 12.183993 10.806025 10.209679 4.228680 3.510613 30 C 10.857535 9.432645 8.869852 2.845150 4.833406 31 C 14.575514 13.098798 12.564715 6.476458 1.159755 32 H 2.150321 2.100299 3.131170 8.566750 16.166481 33 H 2.149884 3.228152 2.129233 7.344512 14.527648 34 H 5.853191 4.203167 4.460206 4.106165 11.182381 35 H 7.479635 6.953207 6.611666 5.421563 10.748859 36 H 6.033212 4.881980 4.038733 2.569380 9.724375 37 H 10.054827 8.033809 8.076884 3.349518 7.731845 38 H 11.850962 9.952673 9.787217 4.090811 5.633324 39 H 13.952028 12.179344 11.880541 5.838952 3.490691 40 H 12.500484 11.281367 10.589208 4.861725 3.493136 41 H 10.081108 8.808338 8.150729 2.477878 5.650070 42 H 3.933009 3.307388 2.068199 4.962129 12.158534 43 H 4.154895 2.792875 2.084976 5.128215 12.475176 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057802 3.615142 1.517752 0.000000 15 C 4.665109 4.126081 2.690409 1.569578 0.000000 16 C 5.054321 5.045611 3.894911 2.590702 1.480373 17 C 5.792005 5.752498 4.993722 3.828184 2.452385 18 C 6.371324 5.898896 5.311697 4.372464 2.813407 19 C 5.845616 4.983835 4.515361 3.891366 2.431949 20 C 4.893541 3.915300 3.184487 2.685755 1.470507 21 C 5.480906 4.795791 2.598838 1.469956 1.583599 22 C 6.613140 6.179072 3.885573 2.621547 2.680585 23 C 8.507391 8.409098 6.088380 4.795004 4.887526 24 C 8.799011 8.383117 6.045435 4.836616 4.720240 25 C 10.198406 9.654522 7.327706 6.190904 5.948874 26 C 11.285725 10.871162 8.492758 7.334804 7.188454 27 C 12.577083 12.064233 9.701459 8.585638 8.356049 28 C 12.885310 12.174721 9.894691 8.853112 8.478026 29 C 11.953529 11.108872 8.921397 7.939127 7.463986 30 C 10.589491 9.805578 7.594208 6.569975 6.133698 31 C 14.281630 13.511534 11.255694 10.248151 9.833360 32 H 1.080193 3.135937 4.463112 4.874480 5.434468 33 H 3.149947 1.079563 2.877022 4.063632 4.431888 34 H 5.117929 5.456189 4.160516 2.759676 2.220106 35 H 7.433611 6.950192 6.347366 5.370237 3.804049 36 H 5.954827 4.895085 2.757275 2.179011 2.211791 37 H 9.280667 9.332885 7.031753 5.736358 5.864529 38 H 11.217912 10.982650 8.579407 7.389062 7.384389 39 H 13.429650 12.999796 10.607461 9.477843 9.305285 40 H 12.378379 11.390156 9.314887 8.419285 7.845134 41 H 9.912729 9.000466 6.897929 5.947636 5.404914 42 H 4.145197 2.666202 1.086450 2.176198 2.903676 43 H 3.903793 3.175360 1.093047 2.120813 3.559836 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770735 2.379688 1.349506 0.000000 20 C 2.440750 2.731049 2.351352 1.335196 0.000000 21 C 2.639738 3.731211 4.051686 3.634809 2.644963 22 C 3.101247 4.133185 4.636621 4.574361 3.861516 23 C 4.748687 5.587742 6.304129 6.610854 6.126784 24 C 4.820626 5.534830 5.942078 6.128645 5.730806 25 C 6.057979 6.586212 6.798679 7.010576 6.774655 26 C 7.172795 7.701399 8.023843 8.331826 8.101833 27 C 8.361967 8.778749 8.965457 9.276380 9.148164 28 C 8.594936 8.893789 8.852378 9.085126 9.063482 29 C 7.698837 7.957302 7.766990 7.897521 7.906156 30 C 6.390300 6.753640 6.664026 6.770707 6.674853 31 C 9.951916 10.174565 10.047487 10.284494 10.336644 32 H 5.584047 6.248892 6.956112 6.584478 5.737122 33 H 5.523368 6.140134 6.039580 4.948753 3.931285 34 H 1.082030 2.111658 3.398283 3.852579 3.429414 35 H 3.306666 2.186945 1.088400 2.159651 3.326932 36 H 3.479175 4.384189 4.366760 3.691865 2.712018 37 H 5.576882 6.360741 7.164756 7.577321 7.136772 38 H 7.271075 7.890314 8.394341 8.754706 8.444493 39 H 9.246342 9.673039 9.931017 10.292279 10.156035 40 H 8.159616 8.315321 7.938322 7.993827 8.096956 41 H 5.799215 6.123846 5.879658 5.861500 5.785073 42 H 4.303934 5.246191 5.267683 4.263368 2.959872 43 H 4.681599 5.881401 6.294674 5.548315 4.218425 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863529 3.588525 2.540012 1.475885 0.000000 26 C 6.093397 4.721549 3.030111 2.508630 1.400382 27 C 7.278538 5.973941 4.411368 3.779826 2.421907 28 C 7.449887 6.309356 5.210816 4.270904 2.795154 29 C 6.489518 5.520477 4.950542 3.764978 2.421746 30 C 5.130016 4.135593 3.768225 2.485830 1.399849 31 C 8.828071 7.727499 6.622267 5.706386 4.230651 32 H 6.306794 7.326947 9.050532 9.462736 10.891040 33 H 5.012069 6.463528 8.798372 8.610857 9.787091 34 H 2.964112 3.082734 4.318841 4.694254 6.024135 35 H 4.879206 5.269271 6.686482 6.235633 6.900183 36 H 1.085153 2.128072 4.478494 3.909075 4.945369 37 H 4.932031 3.482942 1.080072 2.210753 2.943494 38 H 6.288639 4.841098 2.739093 2.738035 2.162194 39 H 8.220134 6.866031 5.073354 4.653929 3.404737 40 H 6.950214 6.156213 5.889924 4.632596 3.404626 41 H 4.479535 3.740982 4.033409 2.677372 2.146821 42 H 2.758501 4.154248 6.488569 6.216921 7.366915 43 H 3.075846 4.110073 6.089247 6.142218 7.426993 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920410 13.238160 13.615096 12.733362 11.359466 33 H 11.057739 12.182151 12.177353 11.042189 9.794324 34 H 6.994779 8.256972 8.663605 7.911330 6.584077 35 H 8.078852 8.898899 8.693227 7.617646 6.647509 36 H 6.249345 7.317694 7.317613 6.245708 4.958548 37 H 2.924276 4.254502 5.284141 5.303616 4.303890 38 H 1.084380 2.131482 3.384946 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609832 9.729631 9.773435 8.703613 7.437227 43 H 8.496276 9.720366 9.999809 9.115088 7.800402 31 32 33 34 35 31 C 0.000000 32 H 15.024431 0.000000 33 H 13.466154 4.165298 0.000000 34 H 10.051965 5.513860 6.078180 0.000000 35 H 9.798536 7.985790 7.036755 4.190486 0.000000 36 H 8.635291 6.878199 4.878368 3.973541 5.126649 37 H 6.624227 9.745087 9.776399 5.020602 7.487408 38 H 4.583604 11.783132 11.263378 6.933094 8.520529 39 H 2.674758 14.053473 13.154434 9.060951 9.851945 40 H 2.675944 13.200024 11.229100 8.494987 7.712164 41 H 4.597454 10.727467 8.922331 6.146825 5.894565 42 H 11.080946 5.194392 2.573180 4.780664 6.249053 43 H 11.362341 4.810603 3.530627 4.759367 7.313355 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588351 2.281585 0.000000 39 H 8.308005 4.708997 2.455021 0.000000 40 H 6.575929 6.321259 4.955649 4.301348 0.000000 41 H 4.178250 4.774439 4.294951 4.954973 2.477011 42 H 2.494202 7.495643 8.824410 10.685717 8.980898 43 H 3.216656 6.968735 8.502616 10.572980 9.570399 41 42 43 41 H 0.000000 42 H 6.641612 0.000000 43 H 7.199647 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248739 0.0642517 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8910577974 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8569407132 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000008 -0.000006 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3013. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1277 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 128. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2215 208. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001511 -0.000000248 0.000000052 2 9 -0.000000259 -0.000002297 -0.000000173 3 9 -0.000001294 0.000001048 0.000000018 4 8 0.000001359 0.000000555 0.000000110 5 1 0.000001530 0.000000632 0.000000138 6 7 0.000000283 0.000001789 0.000000163 7 7 0.000001132 0.000001252 0.000000153 8 7 0.000000509 0.000001729 0.000000107 9 7 0.000000059 -0.000000041 -0.000000044 10 7 -0.000001464 -0.000001372 -0.000000059 11 6 0.000001047 0.000001365 0.000000094 12 6 -0.000000073 0.000001970 0.000000053 13 6 0.000000378 0.000001745 0.000000089 14 6 0.000000477 0.000000755 0.000000108 15 6 -0.000000364 0.000000186 -0.000000033 16 6 0.000000150 -0.000000828 0.000000040 17 6 -0.000000348 -0.000001466 -0.000000066 18 6 -0.000001482 -0.000001356 -0.000000213 19 6 -0.000001608 -0.000000318 -0.000000183 20 6 -0.000001084 0.000000104 0.000000011 21 6 0.000000030 0.000000592 0.000000047 22 6 0.000000462 0.000000130 0.000000054 23 6 0.000001299 -0.000000680 0.000000044 24 6 0.000000501 -0.000000422 0.000000003 25 6 0.000000064 -0.000000649 -0.000000033 26 6 0.000000553 -0.000000968 0.000000038 27 6 0.000000202 -0.000000981 0.000000005 28 6 -0.000000746 -0.000000982 0.000000029 29 6 -0.000001286 -0.000000822 0.000000029 30 6 -0.000000839 -0.000000480 -0.000000049 31 6 -0.000001035 -0.000001397 -0.000000517 32 1 0.000001477 0.000001077 0.000000151 33 1 -0.000000677 0.000002308 0.000000072 34 1 0.000000784 -0.000000912 0.000000015 35 1 -0.000001858 -0.000001790 -0.000000259 36 1 -0.000000495 0.000001021 0.000000009 37 1 0.000001816 -0.000001013 0.000000073 38 1 0.000001283 -0.000001058 0.000000017 39 1 0.000000599 -0.000001391 -0.000000064 40 1 -0.000001921 -0.000000664 -0.000000173 41 1 -0.000001215 -0.000000289 -0.000000106 42 1 -0.000000301 0.000001997 0.000000077 43 1 0.000000844 0.000002169 0.000000174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002308 RMS 0.000000915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000324 RMS 0.000000051 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 44 140 DE= -3.55D-11 DEPred=-3.12D-11 R= 1.14D+00 Trust test= 1.14D+00 RLast= 7.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00191 0.00291 0.00327 0.00578 0.00954 Eigenvalues --- 0.01167 0.01314 0.01509 0.01635 0.01820 Eigenvalues --- 0.01861 0.01928 0.01971 0.02038 0.02067 Eigenvalues --- 0.02103 0.02148 0.02154 0.02169 0.02175 Eigenvalues --- 0.02207 0.02216 0.02256 0.02284 0.02431 Eigenvalues --- 0.02449 0.02528 0.02594 0.02602 0.02708 Eigenvalues --- 0.03141 0.03571 0.04278 0.05118 0.05488 Eigenvalues --- 0.05738 0.05800 0.06625 0.06858 0.07328 Eigenvalues --- 0.07364 0.08198 0.09204 0.10120 0.11997 Eigenvalues --- 0.12779 0.14228 0.15536 0.15784 0.15873 Eigenvalues --- 0.15927 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16616 0.17459 0.18596 0.19347 0.20471 Eigenvalues --- 0.21972 0.22330 0.22891 0.23303 0.23794 Eigenvalues --- 0.23891 0.24226 0.24488 0.24783 0.25044 Eigenvalues --- 0.25119 0.25233 0.25943 0.26924 0.27776 Eigenvalues --- 0.29641 0.29964 0.30757 0.31030 0.32147 Eigenvalues --- 0.33174 0.34053 0.34390 0.34882 0.35002 Eigenvalues --- 0.35082 0.35282 0.35321 0.35387 0.35432 Eigenvalues --- 0.35450 0.35484 0.35574 0.35722 0.35818 Eigenvalues --- 0.36169 0.36270 0.36705 0.40347 0.42283 Eigenvalues --- 0.42538 0.43570 0.43988 0.45845 0.46579 Eigenvalues --- 0.46607 0.48034 0.48125 0.49046 0.49589 Eigenvalues --- 0.50540 0.50701 0.51529 0.52289 0.53820 Eigenvalues --- 0.54213 0.56316 0.56706 0.58159 0.60192 Eigenvalues --- 0.64050 0.68723 1.28503 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-5.79308763D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57930 0.42070 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 3.29316 -0.00000 -0.00000 -0.00000 -0.00000 3.29316 R2 3.24034 0.00000 0.00000 -0.00000 0.00000 3.24034 R3 2.53644 0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 -0.00000 0.00000 -0.00000 0.00000 2.55232 R5 1.84796 -0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 -0.00000 -0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 -0.00000 -0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 -0.00000 0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 0.00000 -0.00000 0.00000 0.00000 2.55997 R10 2.49655 0.00000 0.00000 -0.00000 0.00000 2.49655 R11 2.53378 -0.00000 -0.00000 0.00000 0.00000 2.53378 R12 2.74550 0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 -0.00000 -0.00000 0.00000 -0.00000 2.45932 R14 2.60198 0.00000 -0.00000 0.00000 -0.00000 2.60198 R15 2.19162 0.00000 -0.00000 0.00000 0.00000 2.19162 R16 2.04127 -0.00000 0.00000 -0.00000 0.00000 2.04127 R17 2.04008 -0.00000 -0.00000 0.00000 -0.00000 2.04008 R18 2.86814 0.00000 -0.00000 0.00000 0.00000 2.86814 R19 2.05309 -0.00000 -0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 0.00000 -0.00000 0.00000 0.00000 2.06556 R21 2.96607 -0.00000 0.00000 0.00000 0.00000 2.96607 R22 2.77781 -0.00000 -0.00000 0.00000 -0.00000 2.77781 R23 2.79750 -0.00000 -0.00000 0.00000 -0.00000 2.79750 R24 2.77886 -0.00000 -0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 0.00000 -0.00000 0.00000 -0.00000 2.99257 R26 2.54414 -0.00000 0.00000 0.00000 0.00000 2.54414 R27 2.04474 -0.00000 -0.00000 0.00000 -0.00000 2.04474 R28 2.73954 -0.00000 -0.00000 0.00000 -0.00000 2.73954 R29 2.55020 0.00000 0.00000 -0.00000 0.00000 2.55020 R30 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R31 2.52315 0.00000 0.00000 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-0.00000 -0.00000 -0.00186 D109 0.00091 -0.00000 -0.00000 -0.00000 -0.00000 0.00091 D110 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D111 -3.13895 -0.00000 -0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 0.00000 -0.00000 0.00000 0.00163 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 0.000011 0.000004 NO Predicted change in Energy=-1.211437D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695225 5.257347 7.294675 2 9 0 -1.100802 8.022614 3.890888 3 9 0 3.912783 9.708393 3.997509 4 8 0 3.114902 5.640138 4.848045 5 1 0 3.295277 5.419607 3.912567 6 7 0 5.250517 7.453947 0.932579 7 7 0 4.383853 6.031072 2.448347 8 7 0 4.972038 7.081515 3.069444 9 7 0 2.056567 7.510322 8.469268 10 7 0 -0.504498 9.396242 15.391947 11 6 0 4.574722 6.304213 1.169945 12 6 0 5.477675 7.916564 2.150308 13 6 0 4.954532 7.172647 4.519335 14 6 0 3.552120 6.930105 5.046579 15 6 0 2.440532 8.033171 4.940773 16 6 0 1.079866 7.561359 4.598010 17 6 0 0.133638 8.438784 4.214202 18 6 0 0.374047 9.858588 4.381531 19 6 0 1.662476 10.257962 4.341343 20 6 0 2.679055 9.399448 4.452116 21 6 0 3.098815 7.552790 6.298596 22 6 0 2.318411 6.883496 7.359217 23 6 0 1.041528 5.476965 8.864612 24 6 0 1.332543 6.725926 9.338972 25 6 0 0.939171 7.282752 10.647956 26 6 0 0.403043 6.470691 11.655027 27 6 0 0.027910 7.009339 12.875170 28 6 0 0.191268 8.379790 13.107638 29 6 0 0.732496 9.200503 12.112323 30 6 0 1.102117 8.651014 10.894700 31 6 0 -0.193526 8.942221 14.371068 32 1 0 4.213599 5.650002 0.389936 33 1 0 5.989137 8.831510 2.408642 34 1 0 0.850602 6.506679 4.674667 35 1 0 -0.454868 10.488554 4.698797 36 1 0 3.738245 8.328425 6.707346 37 1 0 0.478232 4.686910 9.339025 38 1 0 0.285139 5.404505 11.496200 39 1 0 -0.385015 6.373619 13.649996 40 1 0 0.859617 10.261532 12.294777 41 1 0 1.521839 9.280141 10.119020 42 1 0 5.338629 8.148618 4.802750 43 1 0 5.601544 6.395976 4.935157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200984 0.000000 3 F 5.966630 5.290487 0.000000 4 O 2.854471 4.936041 4.232106 0.000000 5 H 3.745016 5.108975 4.333845 0.977900 0.000000 6 N 7.611926 7.029525 4.033095 4.814731 4.103880 7 N 5.595915 6.010708 4.018022 2.742557 1.924273 8 N 5.649572 6.199986 2.980573 2.947871 2.506854 9 N 2.566346 5.585068 5.317300 4.210809 5.164204 10 N 9.356017 11.598138 12.224689 11.763598 12.729025 11 C 6.848339 6.524416 4.474564 4.012542 3.153012 12 C 6.916854 6.805676 3.011925 4.247658 3.755424 13 C 4.689773 6.146907 2.790619 2.416790 2.488864 14 C 3.361564 4.917203 2.991573 1.376441 1.906188 15 C 3.715042 3.693700 2.421495 2.487967 2.935730 16 C 3.599880 2.338395 3.604965 2.809800 3.156735 17 C 4.695680 1.342226 3.992593 4.137888 4.382051 18 C 5.603868 2.405558 3.562679 5.052251 5.334609 19 C 5.807701 3.582652 2.341821 4.867297 5.124408 20 C 5.119088 4.061769 1.350629 3.805145 4.063246 21 C 2.869024 4.863597 3.256404 2.400541 3.206587 22 C 1.742666 5.001791 4.671525 2.913129 3.869965 23 C 1.714717 5.983965 7.059588 4.523086 5.441086 24 C 2.543111 6.106078 6.639576 4.952188 5.916474 25 C 3.989784 7.096961 7.678187 6.408662 7.374822 26 C 4.706869 8.059272 9.024332 7.374212 8.331595 27 C 6.082051 9.111423 10.059323 8.708557 9.671152 28 C 6.767723 9.313727 9.930222 9.180098 10.146274 29 C 6.299608 8.505316 8.730543 8.433374 9.386107 30 C 4.982864 7.368929 7.522575 7.048313 8.000132 31 C 8.198843 10.559498 11.183001 10.608365 11.574143 32 H 7.360150 6.791819 5.438347 4.591511 3.647647 33 H 7.421970 7.288251 2.757656 4.939308 4.599973 34 H 3.023022 2.592364 4.481793 2.430639 2.781897 35 H 6.223103 2.674100 4.491862 6.022679 6.354208 36 H 3.735025 5.607346 3.045980 3.327528 4.058107 37 H 2.446597 6.580461 8.095877 5.294296 6.157843 38 H 4.434277 8.161868 9.376226 7.229179 8.159206 39 H 6.779644 9.923292 11.079814 9.500618 10.453335 40 H 7.123281 8.915231 8.858467 9.049718 9.981889 41 H 4.918319 6.873809 6.585811 6.600806 7.521227 42 H 5.276697 6.504894 2.261493 3.352534 3.523523 43 H 4.703523 6.975521 3.834476 2.600436 2.705153 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185730 6.622381 6.151580 0.000000 10 N 15.683304 14.239282 13.681903 7.618349 0.000000 11 C 1.354596 1.321116 2.090491 7.815108 15.415072 12 C 1.322301 2.200081 1.340816 7.197101 14.605371 13 C 3.609925 2.432665 1.452857 4.910620 12.367663 14 C 4.481513 2.872430 2.438883 3.779964 11.382646 15 C 4.929212 3.741268 3.288775 3.587628 10.943410 16 C 5.553490 4.228376 4.209010 3.992892 11.062824 17 C 6.158036 5.194194 5.153908 4.760807 11.236812 18 C 6.438752 5.870744 5.529487 5.005479 11.055083 19 C 5.688251 5.371771 4.760330 4.974394 11.293989 20 C 4.773314 4.274036 3.541520 4.482610 11.393635 21 C 5.782191 4.334902 3.762776 2.408298 9.953452 22 C 7.086913 5.395306 5.048079 1.301417 8.877357 23 C 9.194628 7.255800 7.183833 2.306760 7.768979 24 C 9.303117 7.567961 7.258054 1.376907 6.866135 25 C 10.630407 8.981433 8.587104 2.459074 5.390406 26 C 11.808289 10.040074 9.744796 3.736849 4.831879 27 C 13.042192 11.342393 10.981888 4.876311 3.509264 28 C 13.216855 11.692508 11.194044 5.074426 2.595252 29 C 12.183992 10.806024 10.209676 4.228680 3.510612 30 C 10.857534 9.432644 8.869850 2.845150 4.833406 31 C 14.575512 13.098797 12.564712 6.476457 1.159755 32 H 2.150321 2.100299 3.131170 8.566749 16.166481 33 H 2.149884 3.228152 2.129233 7.344510 14.527643 34 H 5.853186 4.203161 4.460203 4.106172 11.182396 35 H 7.479615 6.953193 6.611657 5.421589 10.748910 36 H 6.033209 4.881979 4.038733 2.569378 9.724371 37 H 10.054826 8.033809 8.076884 3.349518 7.731845 38 H 11.850961 9.952672 9.787215 4.090811 5.633324 39 H 13.952026 12.179343 11.880539 5.838952 3.490690 40 H 12.500483 11.281366 10.589206 4.861725 3.493136 41 H 10.081107 8.808337 8.150727 2.477878 5.650069 42 H 3.933009 3.307388 2.068199 4.962127 12.158527 43 H 4.154895 2.792875 2.084976 5.128213 12.475168 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057800 3.615142 1.517752 0.000000 15 C 4.665105 4.126079 2.690410 1.569578 0.000000 16 C 5.054311 5.045606 3.894910 2.590701 1.480373 17 C 5.791988 5.752487 4.993719 3.828183 2.452385 18 C 6.371306 5.898884 5.311696 4.372465 2.813407 19 C 5.845602 4.983826 4.515360 3.891367 2.431950 20 C 4.893534 3.915296 3.184487 2.685755 1.470507 21 C 5.480904 4.795790 2.598839 1.469956 1.583599 22 C 6.613138 6.179071 3.885573 2.621547 2.680586 23 C 8.507390 8.409097 6.088380 4.795004 4.887527 24 C 8.799009 8.383116 6.045434 4.836616 4.720242 25 C 10.198405 9.654520 7.327704 6.190904 5.948879 26 C 11.285724 10.871161 8.492756 7.334803 7.188457 27 C 12.577082 12.064231 9.701456 8.585637 8.356054 28 C 12.885309 12.174718 9.894687 8.853112 8.478032 29 C 11.953528 11.108869 8.921393 7.939126 7.463993 30 C 10.589491 9.805576 7.594205 6.569974 6.133705 31 C 14.281629 13.511531 11.255689 10.248150 9.833367 32 H 1.080193 3.135937 4.463112 4.874479 5.434462 33 H 3.149947 1.079563 2.877022 4.063631 4.431887 34 H 5.117923 5.456186 4.160515 2.759675 2.220105 35 H 7.433591 6.950179 6.347366 5.370239 3.804050 36 H 5.954825 4.895084 2.757276 2.179011 2.211790 37 H 9.280666 9.332885 7.031754 5.736358 5.864529 38 H 11.217911 10.982648 8.579405 7.389061 7.384391 39 H 13.429649 12.999794 10.607458 9.477842 9.305289 40 H 12.378378 11.390153 9.314882 8.419284 7.845142 41 H 9.912728 9.000464 6.897926 5.947635 5.404921 42 H 4.145197 2.666202 1.086450 2.176199 2.903678 43 H 3.903794 3.175361 1.093047 2.120813 3.559837 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770736 2.379689 1.349506 0.000000 20 C 2.440750 2.731049 2.351352 1.335196 0.000000 21 C 2.639739 3.731215 4.051691 3.634812 2.644963 22 C 3.101251 4.133192 4.636630 4.574367 3.861517 23 C 4.748690 5.587750 6.304139 6.610860 6.126784 24 C 4.820634 5.534847 5.942096 6.128657 5.730809 25 C 6.057992 6.586235 6.798704 7.010593 6.774661 26 C 7.172805 7.701419 8.023866 8.331841 8.101838 27 C 8.361980 8.778773 8.965485 9.276398 9.148170 28 C 8.594952 8.893819 8.852412 9.085148 9.063490 29 C 7.698854 7.957334 7.767027 7.897545 7.906165 30 C 6.390316 6.753669 6.664059 6.770729 6.674861 31 C 9.951933 10.174597 10.047523 10.284518 10.336653 32 H 5.584036 6.248872 6.956090 6.584462 5.737114 33 H 5.523364 6.140126 6.039571 4.948746 3.931282 34 H 1.082030 2.111658 3.398283 3.852580 3.429414 35 H 3.306666 2.186945 1.088400 2.159651 3.326932 36 H 3.479176 4.384192 4.366766 3.691869 2.712017 37 H 5.576885 6.360748 7.164764 7.577327 7.136772 38 H 7.271082 7.890329 8.394359 8.754717 8.444496 39 H 9.246353 9.673062 9.931043 10.292296 10.156040 40 H 8.159636 8.315356 7.938363 7.993854 8.096967 41 H 5.799233 6.123877 5.879695 5.861524 5.785083 42 H 4.303934 5.246191 5.267685 4.263370 2.959874 43 H 4.681598 5.881398 6.294673 5.548316 4.218426 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863529 3.588525 2.540012 1.475885 0.000000 26 C 6.093397 4.721549 3.030111 2.508630 1.400382 27 C 7.278538 5.973941 4.411368 3.779826 2.421907 28 C 7.449887 6.309356 5.210817 4.270904 2.795154 29 C 6.489518 5.520477 4.950542 3.764978 2.421746 30 C 5.130016 4.135593 3.768225 2.485830 1.399849 31 C 8.828070 7.727498 6.622267 5.706386 4.230650 32 H 6.306791 7.326945 9.050531 9.462735 10.891039 33 H 5.012068 6.463527 8.798372 8.610855 9.787088 34 H 2.964111 3.082736 4.318843 4.694260 6.024145 35 H 4.879214 5.269284 6.686497 6.235658 6.900218 36 H 1.085153 2.128071 4.478494 3.909074 4.945367 37 H 4.932031 3.482942 1.080072 2.210753 2.943494 38 H 6.288639 4.841098 2.739093 2.738035 2.162194 39 H 8.220133 6.866031 5.073354 4.653929 3.404737 40 H 6.950214 6.156213 5.889924 4.632596 3.404626 41 H 4.479535 3.740982 4.033409 2.677372 2.146821 42 H 2.758502 4.154248 6.488569 6.216919 7.366912 43 H 3.075848 4.110074 6.089248 6.142217 7.426989 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412595 2.787701 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454822 3.721374 32 H 11.920409 13.238159 13.615096 12.733362 11.359466 33 H 11.057737 12.182148 12.177350 11.042185 9.794320 34 H 6.994786 8.256981 8.663618 7.911345 6.584090 35 H 8.078884 8.898937 8.693273 7.617695 6.647553 36 H 6.249344 7.317692 7.317610 6.245704 4.958544 37 H 2.924276 4.254502 5.284141 5.303616 4.303891 38 H 1.084380 2.131482 3.384946 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609829 9.729628 9.773430 8.703607 7.437223 43 H 8.496273 9.720361 9.999803 9.115082 7.800397 31 32 33 34 35 31 C 0.000000 32 H 15.024431 0.000000 33 H 13.466150 4.165298 0.000000 34 H 10.051978 5.513852 6.078178 0.000000 35 H 9.798585 7.985766 7.036746 4.190485 0.000000 36 H 8.635288 6.878197 4.878367 3.973541 5.126658 37 H 6.624227 9.745086 9.776399 5.020603 7.487421 38 H 4.583603 11.783130 11.263376 6.933098 8.520554 39 H 2.674758 14.053472 13.154431 9.060960 9.851981 40 H 2.675944 13.200024 11.229096 8.495003 7.712219 41 H 4.597454 10.727468 8.922328 6.146840 5.894612 42 H 11.080941 5.194392 2.573180 4.780665 6.249057 43 H 11.362333 4.810603 3.530628 4.759365 7.313357 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588351 2.281585 0.000000 39 H 8.308003 4.708997 2.455021 0.000000 40 H 6.575924 6.321260 4.955649 4.301348 0.000000 41 H 4.178245 4.774440 4.294951 4.954973 2.477011 42 H 2.494202 7.495643 8.824408 10.685714 8.980892 43 H 3.216660 6.968736 8.502615 10.572975 9.570392 41 42 43 41 H 0.000000 42 H 6.641608 0.000000 43 H 7.199641 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248736 0.0642516 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8908704202 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8567533390 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2248 2165. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1312. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 3295 3185. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001570 -0.000000360 0.000000120 2 9 -0.000000161 -0.000002245 -0.000000058 3 9 -0.000001287 0.000001008 -0.000000134 4 8 0.000001337 0.000000518 0.000000093 5 1 0.000001518 0.000000616 0.000000137 6 7 0.000000297 0.000001800 0.000000087 7 7 0.000001190 0.000001265 0.000000133 8 7 0.000000442 0.000001696 0.000000099 9 7 -0.000000106 0.000000041 0.000000015 10 7 -0.000001503 -0.000001394 -0.000000210 11 6 0.000001012 0.000001330 0.000000169 12 6 -0.000000054 0.000001979 0.000000102 13 6 0.000000355 0.000001730 0.000000088 14 6 0.000000474 0.000000880 0.000000029 15 6 -0.000000161 -0.000000014 -0.000000041 16 6 0.000000071 -0.000000781 -0.000000121 17 6 -0.000000533 -0.000001496 -0.000000111 18 6 -0.000001421 -0.000001211 -0.000000055 19 6 -0.000001704 -0.000000433 -0.000000092 20 6 -0.000001100 0.000000302 -0.000000083 21 6 0.000000056 0.000000583 0.000000040 22 6 0.000000435 0.000000118 0.000000054 23 6 0.000001350 -0.000000637 0.000000057 24 6 0.000000511 -0.000000452 0.000000003 25 6 0.000000099 -0.000000651 -0.000000024 26 6 0.000000624 -0.000000971 -0.000000039 27 6 0.000000180 -0.000001230 -0.000000053 28 6 -0.000000729 -0.000001058 -0.000000147 29 6 -0.000001228 -0.000000662 -0.000000182 30 6 -0.000000828 -0.000000562 -0.000000101 31 6 -0.000001148 -0.000001187 0.000000027 32 1 0.000001490 0.000001072 0.000000148 33 1 -0.000000669 0.000002322 0.000000075 34 1 0.000000791 -0.000000967 -0.000000012 35 1 -0.000001809 -0.000001843 -0.000000136 36 1 -0.000000451 0.000001035 0.000000033 37 1 0.000001842 -0.000001002 0.000000062 38 1 0.000001311 -0.000001035 0.000000044 39 1 0.000000581 -0.000001398 -0.000000018 40 1 -0.000001962 -0.000000619 -0.000000158 41 1 -0.000001226 -0.000000288 -0.000000087 42 1 -0.000000302 0.000002014 0.000000092 43 1 0.000000848 0.000002187 0.000000156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002322 RMS 0.000000917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000069 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 44 141 DE= 3.18D-11 DEPred=-1.21D-11 R=-2.63D+00 Trust test=-2.63D+00 RLast= 3.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00204 0.00319 0.00326 0.00566 0.00931 Eigenvalues --- 0.01165 0.01311 0.01507 0.01636 0.01819 Eigenvalues --- 0.01861 0.01910 0.01972 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02169 0.02176 Eigenvalues --- 0.02207 0.02216 0.02254 0.02285 0.02434 Eigenvalues --- 0.02445 0.02525 0.02593 0.02606 0.02723 Eigenvalues --- 0.03133 0.03572 0.04282 0.05116 0.05484 Eigenvalues --- 0.05738 0.05801 0.06629 0.06856 0.07333 Eigenvalues --- 0.07364 0.08198 0.09202 0.10122 0.11997 Eigenvalues --- 0.12779 0.14141 0.15533 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16606 0.17456 0.18542 0.19353 0.20471 Eigenvalues --- 0.21969 0.22323 0.22888 0.23256 0.23794 Eigenvalues --- 0.23891 0.24223 0.24488 0.24786 0.25044 Eigenvalues --- 0.25119 0.25226 0.25939 0.26930 0.27742 Eigenvalues --- 0.29639 0.29965 0.30727 0.31024 0.32154 Eigenvalues --- 0.33170 0.33901 0.34388 0.34862 0.35001 Eigenvalues --- 0.35083 0.35281 0.35320 0.35383 0.35431 Eigenvalues --- 0.35447 0.35477 0.35572 0.35710 0.35808 Eigenvalues --- 0.36169 0.36235 0.36638 0.40331 0.42268 Eigenvalues --- 0.42538 0.43502 0.43981 0.45846 0.46584 Eigenvalues --- 0.46607 0.48020 0.48124 0.49045 0.49586 Eigenvalues --- 0.50531 0.50704 0.51515 0.52289 0.53818 Eigenvalues --- 0.54207 0.56314 0.56694 0.58160 0.60168 Eigenvalues --- 0.64053 0.68464 1.28478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-1.53444357D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38956 0.61044 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001007 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 -0.00000 0.00000 3.29316 R2 3.24034 -0.00000 -0.00000 0.00000 -0.00000 3.24034 R3 2.53644 -0.00000 -0.00000 0.00000 0.00000 2.53644 R4 2.55232 0.00000 -0.00000 0.00000 0.00000 2.55232 R5 1.84796 -0.00000 -0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 0.00000 0.00000 -0.00000 0.00000 2.60110 R7 2.55982 0.00000 0.00000 0.00000 0.00000 2.55982 R8 2.49879 0.00000 0.00000 -0.00000 0.00000 2.49879 R9 2.55997 -0.00000 -0.00000 0.00000 0.00000 2.55997 R10 2.49655 -0.00000 -0.00000 0.00000 -0.00000 2.49655 R11 2.53378 -0.00000 -0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 -0.00000 -0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 0.00000 0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 -0.00000 0.00000 -0.00000 0.00000 2.60198 R15 2.19162 -0.00000 -0.00000 0.00000 0.00000 2.19162 R16 2.04127 0.00000 -0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 0.00000 -0.00000 0.00000 0.00000 2.86814 R19 2.05309 0.00000 0.00000 -0.00000 0.00000 2.05309 R20 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 0.00000 -0.00000 0.00000 -0.00000 2.96607 R22 2.77781 0.00000 0.00000 -0.00000 0.00000 2.77781 R23 2.79750 0.00000 0.00000 -0.00000 0.00000 2.79750 R24 2.77886 0.00000 0.00000 -0.00000 0.00000 2.77886 R25 2.99257 -0.00000 0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 0.00000 -0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 0.00000 0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 0.00000 0.00000 -0.00000 0.00000 2.73954 R29 2.55020 -0.00000 -0.00000 0.00000 -0.00000 2.55020 R30 2.05678 -0.00000 -0.00000 -0.00000 -0.00000 2.05678 R31 2.52316 -0.00000 -0.00000 0.00000 0.00000 2.52316 R32 2.79136 0.00000 0.00000 0.00000 0.00000 2.79137 R33 2.05064 0.00000 0.00000 0.00000 0.00000 2.05064 R34 2.58389 -0.00000 -0.00000 0.00000 -0.00000 2.58389 R35 2.04104 -0.00000 -0.00000 0.00000 0.00000 2.04104 R36 2.78902 -0.00000 -0.00000 -0.00000 -0.00000 2.78902 R37 2.64634 -0.00000 -0.00000 0.00000 -0.00000 2.64634 R38 2.64533 -0.00000 -0.00000 0.00000 -0.00000 2.64533 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04918 -0.00000 -0.00000 0.00000 -0.00000 2.04918 R41 2.64485 0.00000 0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 0.00000 0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 0.00000 0.00000 -0.00000 -0.00000 2.64369 R44 2.71270 0.00000 0.00000 -0.00000 -0.00000 2.71270 R45 2.61928 0.00000 0.00000 -0.00000 0.00000 2.61928 R46 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 -0.00000 -0.00000 0.00000 0.00000 2.04723 A1 1.55370 -0.00000 -0.00000 -0.00000 -0.00000 1.55370 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86579 A3 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0.00000 0.00888 D92 -3.12012 -0.00000 0.00000 0.00000 0.00000 -3.12012 D93 3.13416 -0.00000 -0.00000 0.00000 -0.00000 3.13416 D94 -0.00643 -0.00000 -0.00000 0.00000 -0.00000 -0.00643 D95 -0.00693 -0.00000 -0.00000 0.00000 -0.00000 -0.00693 D96 3.13567 0.00000 -0.00000 -0.00000 -0.00000 3.13567 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14008 -0.00000 -0.00000 0.00000 0.00000 -3.14008 D99 3.12443 0.00000 0.00000 -0.00000 -0.00000 3.12443 D100 -0.01088 0.00000 -0.00000 -0.00000 -0.00000 -0.01088 D101 -0.00138 -0.00000 -0.00000 0.00000 -0.00000 -0.00138 D102 -3.13954 -0.00000 -0.00000 0.00000 0.00000 -3.13954 D103 3.13395 0.00000 -0.00000 -0.00000 -0.00000 3.13395 D104 -0.00421 -0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D105 0.00330 0.00000 0.00000 -0.00000 0.00000 0.00330 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D108 -0.00186 0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00091 0.00000 0.00000 -0.00000 0.00000 0.00091 D110 3.14149 -0.00000 -0.00000 0.00000 0.00000 3.14149 D111 -3.13895 0.00000 0.00000 -0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 -0.00000 0.00000 0.00000 0.00163 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=-1.626297D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695238 5.257341 7.294678 2 9 0 -1.100804 8.022625 3.890911 3 9 0 3.912785 9.708391 3.997506 4 8 0 3.114901 5.640137 4.848042 5 1 0 3.295274 5.419607 3.912563 6 7 0 5.250513 7.453946 0.932574 7 7 0 4.383849 6.031071 2.448342 8 7 0 4.972036 7.081513 3.069439 9 7 0 2.056570 7.510320 8.469267 10 7 0 -0.504515 9.396248 15.391936 11 6 0 4.574716 6.304213 1.169940 12 6 0 5.477674 7.916561 2.150302 13 6 0 4.954533 7.172643 4.519330 14 6 0 3.552122 6.930103 5.046577 15 6 0 2.440536 8.033171 4.940776 16 6 0 1.079867 7.561363 4.598019 17 6 0 0.133638 8.438791 4.214218 18 6 0 0.374052 9.858594 4.381550 19 6 0 1.662482 10.257965 4.341355 20 6 0 2.679060 9.399448 4.452121 21 6 0 3.098822 7.552787 6.298597 22 6 0 2.318418 6.883492 7.359218 23 6 0 1.041538 5.476960 8.864614 24 6 0 1.332547 6.725924 9.338972 25 6 0 0.939171 7.282751 10.647953 26 6 0 0.403048 6.470690 11.655027 27 6 0 0.027911 7.009340 12.875168 28 6 0 0.191259 8.379792 13.107631 29 6 0 0.732481 9.200506 12.112314 30 6 0 1.102107 8.651016 10.894692 31 6 0 -0.193539 8.942225 14.371059 32 1 0 4.213591 5.650002 0.389931 33 1 0 5.989137 8.831506 2.408637 34 1 0 0.850601 6.506683 4.674675 35 1 0 -0.454859 10.488561 4.698823 36 1 0 3.738255 8.328419 6.707347 37 1 0 0.478244 4.686905 9.339028 38 1 0 0.285153 5.404503 11.496204 39 1 0 -0.385009 6.373620 13.649996 40 1 0 0.859594 10.261537 12.294763 41 1 0 1.521825 9.280143 10.119010 42 1 0 5.338632 8.148614 4.802745 43 1 0 5.601545 6.395971 4.935150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200988 0.000000 3 F 5.966633 5.290486 0.000000 4 O 2.854471 4.936042 4.232106 0.000000 5 H 3.745016 5.108979 4.333844 0.977900 0.000000 6 N 7.611927 7.029536 4.033094 4.814731 4.103880 7 N 5.595915 6.010716 4.018021 2.742557 1.924273 8 N 5.649571 6.199991 2.980572 2.947871 2.506854 9 N 2.566346 5.585052 5.317301 4.210810 5.164205 10 N 9.356017 11.598103 12.224689 11.763599 12.729025 11 C 6.848340 6.524427 4.474563 4.012542 3.153012 12 C 6.916855 6.805684 3.011925 4.247658 3.755424 13 C 4.689771 6.146908 2.790619 2.416790 2.488864 14 C 3.361564 4.917203 2.991573 1.376441 1.906189 15 C 3.715045 3.693700 2.421495 2.487967 2.935731 16 C 3.599885 2.338395 3.604964 2.809801 3.156738 17 C 4.695684 1.342226 3.992593 4.137889 4.382055 18 C 5.603872 2.405558 3.562679 5.052251 5.334612 19 C 5.807704 3.582652 2.341821 4.867297 5.124409 20 C 5.119091 4.061769 1.350629 3.805145 4.063247 21 C 2.869024 4.863595 3.256406 2.400541 3.206587 22 C 1.742666 5.001785 4.671527 2.913129 3.869966 23 C 1.714717 5.983958 7.059589 4.523086 5.441086 24 C 2.543111 6.106063 6.639578 4.952188 5.916474 25 C 3.989784 7.096938 7.678187 6.408663 7.374823 26 C 4.706869 8.059254 9.024333 7.374213 8.331596 27 C 6.082051 9.111400 10.059324 8.708558 9.671152 28 C 6.767723 9.313696 9.930222 9.180099 10.146274 29 C 6.299608 8.505281 8.730543 8.433374 9.386107 30 C 4.982864 7.368897 7.522575 7.048313 8.000132 31 C 8.198842 10.559465 11.183001 10.608366 11.574143 32 H 7.360151 6.791833 5.438345 4.591511 3.647647 33 H 7.421970 7.288257 2.757657 4.939309 4.599973 34 H 3.023025 2.592364 4.481792 2.430640 2.781901 35 H 6.223106 2.674100 4.491862 6.022680 6.354211 36 H 3.735023 5.607345 3.045984 3.327529 4.058107 37 H 2.446597 6.580456 8.095878 5.294296 6.157843 38 H 4.434277 8.161858 9.376227 7.229180 8.159207 39 H 6.779644 9.923272 11.079815 9.500619 10.453335 40 H 7.123281 8.915191 8.858466 9.049719 9.981888 41 H 4.918319 6.873773 6.585811 6.600807 7.521226 42 H 5.276695 6.504894 2.261493 3.352535 3.523523 43 H 4.703519 6.975523 3.834476 2.600437 2.705154 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185731 6.622382 6.151581 0.000000 10 N 15.683305 14.239282 13.681906 7.618349 0.000000 11 C 1.354596 1.321116 2.090491 7.815109 15.415072 12 C 1.322301 2.200081 1.340816 7.197103 14.605373 13 C 3.609925 2.432665 1.452857 4.910623 12.367667 14 C 4.481514 2.872430 2.438884 3.779964 11.382646 15 C 4.929215 3.741270 3.288776 3.587624 10.943402 16 C 5.553496 4.228380 4.209013 3.992882 11.062808 17 C 6.158045 5.194201 5.153912 4.760794 11.236785 18 C 6.438761 5.870749 5.529491 5.005465 11.055056 19 C 5.688257 5.371775 4.760332 4.974385 11.293971 20 C 4.773318 4.274038 3.541521 4.482606 11.393627 21 C 5.782192 4.334902 3.762777 2.408298 9.953452 22 C 7.086915 5.395306 5.048079 1.301417 8.877357 23 C 9.194629 7.255800 7.183833 2.306760 7.768979 24 C 9.303118 7.567962 7.258055 1.376907 6.866135 25 C 10.630408 8.981433 8.587105 2.459074 5.390405 26 C 11.808290 10.040074 9.744797 3.736848 4.831878 27 C 13.042193 11.342394 10.981889 4.876311 3.509264 28 C 13.216856 11.692509 11.194046 5.074426 2.595252 29 C 12.183993 10.806024 10.209679 4.228680 3.510612 30 C 10.857535 9.432645 8.869852 2.845150 4.833405 31 C 14.575513 13.098797 12.564714 6.476457 1.159756 32 H 2.150321 2.100299 3.131170 8.566749 16.166479 33 H 2.149884 3.228152 2.129233 7.344512 14.527647 34 H 5.853192 4.203166 4.460206 4.106162 11.182379 35 H 7.479625 6.953199 6.611661 5.421572 10.748874 36 H 6.033211 4.881979 4.038733 2.569380 9.724375 37 H 10.054827 8.033809 8.076884 3.349518 7.731844 38 H 11.850962 9.952673 9.787216 4.090810 5.633324 39 H 13.952027 12.179343 11.880540 5.838952 3.490690 40 H 12.500484 11.281367 10.589209 4.861725 3.493136 41 H 10.081108 8.808338 8.150729 2.477879 5.650069 42 H 3.933009 3.307388 2.068199 4.962129 12.158533 43 H 4.154895 2.792875 2.084976 5.128216 12.475176 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057801 3.615142 1.517752 0.000000 15 C 4.665107 4.126081 2.690410 1.569578 0.000000 16 C 5.054317 5.045610 3.894911 2.590702 1.480373 17 C 5.791997 5.752494 4.993721 3.828183 2.452385 18 C 6.371314 5.898891 5.311696 4.372465 2.813407 19 C 5.845608 4.983830 4.515360 3.891367 2.431950 20 C 4.893537 3.915298 3.184487 2.685755 1.470507 21 C 5.480905 4.795791 2.598839 1.469956 1.583599 22 C 6.613139 6.179072 3.885573 2.621547 2.680585 23 C 8.507391 8.409098 6.088380 4.795004 4.887526 24 C 8.799010 8.383117 6.045435 4.836616 4.720239 25 C 10.198405 9.654522 7.327707 6.190904 5.948874 26 C 11.285725 10.871162 8.492757 7.334803 7.188454 27 C 12.577082 12.064232 9.701459 8.585638 8.356049 28 C 12.885310 12.174720 9.894691 8.853112 8.478025 29 C 11.953528 11.108872 8.921399 7.939127 7.463985 30 C 10.589491 9.805578 7.594210 6.569975 6.133697 31 C 14.281629 13.511533 11.255693 10.248150 9.833360 32 H 1.080193 3.135937 4.463112 4.874480 5.434465 33 H 3.149947 1.079563 2.877022 4.063632 4.431889 34 H 5.117929 5.456190 4.160516 2.759675 2.220105 35 H 7.433600 6.950186 6.347366 5.370238 3.804050 36 H 5.954826 4.895085 2.757275 2.179011 2.211791 37 H 9.280667 9.332886 7.031753 5.736358 5.864530 38 H 11.217912 10.982649 8.579405 7.389061 7.384389 39 H 13.429650 12.999795 10.607460 9.477842 9.305285 40 H 12.378378 11.390156 9.314889 8.419285 7.845133 41 H 9.912728 9.000467 6.897932 5.947636 5.404913 42 H 4.145197 2.666202 1.086450 2.176198 2.903677 43 H 3.903793 3.175360 1.093047 2.120813 3.559836 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770736 2.379689 1.349506 0.000000 20 C 2.440750 2.731049 2.351352 1.335196 0.000000 21 C 2.639738 3.731213 4.051689 3.634812 2.644964 22 C 3.101247 4.133187 4.636626 4.574365 3.861517 23 C 4.748687 5.587745 6.304134 6.610858 6.126784 24 C 4.820626 5.534834 5.942084 6.128649 5.730806 25 C 6.057980 6.586217 6.798686 7.010582 6.774656 26 C 7.172797 7.701405 8.023852 8.331832 8.101834 27 C 8.361969 8.778756 8.965467 9.276387 9.148165 28 C 8.594937 8.893795 8.852387 9.085132 9.063482 29 C 7.698837 7.957307 7.766998 7.897526 7.906156 30 C 6.390300 6.753644 6.664033 6.770712 6.674853 31 C 9.951917 10.174571 10.047496 10.284501 10.336644 32 H 5.584043 6.248882 6.956100 6.584468 5.737117 33 H 5.523368 6.140132 6.039576 4.948750 3.931285 34 H 1.082030 2.111658 3.398283 3.852579 3.429414 35 H 3.306666 2.186945 1.088400 2.159651 3.326932 36 H 3.479175 4.384191 4.366764 3.691869 2.712018 37 H 5.576883 6.360745 7.164761 7.577325 7.136772 38 H 7.271077 7.890321 8.394351 8.754712 8.444494 39 H 9.246344 9.673047 9.931028 10.292286 10.156036 40 H 8.159616 8.315324 7.938329 7.993832 8.096956 41 H 5.799213 6.123847 5.879663 5.861503 5.785073 42 H 4.303934 5.246191 5.267683 4.263369 2.959873 43 H 4.681598 5.881399 6.294673 5.548315 4.218425 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863529 3.588525 2.540012 1.475885 0.000000 26 C 6.093396 4.721549 3.030111 2.508630 1.400382 27 C 7.278538 5.973940 4.411368 3.779826 2.421907 28 C 7.449887 6.309356 5.210816 4.270903 2.795154 29 C 6.489519 5.520477 4.950542 3.764978 2.421746 30 C 5.130017 4.135593 3.768225 2.485830 1.399849 31 C 8.828071 7.727498 6.622267 5.706386 4.230650 32 H 6.306793 7.326946 9.050531 9.462735 10.891039 33 H 5.012069 6.463528 8.798373 8.610856 9.787091 34 H 2.964110 3.082732 4.318839 4.694252 6.024133 35 H 4.879211 5.269278 6.686491 6.235643 6.900195 36 H 1.085153 2.128072 4.478494 3.909076 4.945369 37 H 4.932031 3.482942 1.080072 2.210753 2.943494 38 H 6.288638 4.841097 2.739093 2.738035 2.162194 39 H 8.220133 6.866031 5.073354 4.653928 3.404737 40 H 6.950215 6.156213 5.889924 4.632596 3.404626 41 H 4.479536 3.740983 4.033409 2.677372 2.146821 42 H 2.758501 4.154248 6.488569 6.216921 7.366915 43 H 3.075847 4.110074 6.089248 6.142219 7.426994 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412595 2.787701 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454822 3.721374 32 H 11.920410 13.238159 13.615095 12.733360 11.359465 33 H 11.057738 12.182150 12.177353 11.042189 9.794324 34 H 6.994777 8.256970 8.663603 7.911327 6.584074 35 H 8.078866 8.898914 8.693241 7.617658 6.647520 36 H 6.249344 7.317694 7.317613 6.245709 4.958549 37 H 2.924277 4.254502 5.284141 5.303616 4.303890 38 H 1.084380 2.131483 3.384946 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609830 9.729630 9.773434 8.703614 7.437229 43 H 8.496276 9.720366 9.999810 9.115091 7.800405 31 32 33 34 35 31 C 0.000000 32 H 15.024430 0.000000 33 H 13.466154 4.165298 0.000000 34 H 10.051963 5.513859 6.078181 0.000000 35 H 9.798551 7.985777 7.036752 4.190485 0.000000 36 H 8.635291 6.878198 4.878368 3.973540 5.126655 37 H 6.624226 9.745087 9.776400 5.020600 7.487416 38 H 4.583603 11.783132 11.263377 6.933093 8.520543 39 H 2.674758 14.053472 13.154433 9.060950 9.851961 40 H 2.675944 13.200022 11.229100 8.494984 7.712175 41 H 4.597454 10.727466 8.922333 6.146821 5.894573 42 H 11.080946 5.194392 2.573180 4.780665 6.249055 43 H 11.362341 4.810603 3.530627 4.759366 7.313356 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588350 2.281586 0.000000 39 H 8.308004 4.708997 2.455021 0.000000 40 H 6.575930 6.321259 4.955649 4.301348 0.000000 41 H 4.178252 4.774439 4.294951 4.954973 2.477011 42 H 2.494201 7.495643 8.824408 10.685715 8.980899 43 H 3.216658 6.968735 8.502615 10.572979 9.570403 41 42 43 41 H 0.000000 42 H 6.641615 0.000000 43 H 7.199651 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248739 0.0642517 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8910971717 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8569800862 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000003 -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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1320. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1805 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2268 2152. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001482 -0.000000292 0.000000079 2 9 -0.000000129 -0.000002260 -0.000000108 3 9 -0.000001307 0.000001019 -0.000000044 4 8 0.000001336 0.000000558 0.000000144 5 1 0.000001540 0.000000628 0.000000107 6 7 0.000000289 0.000001779 0.000000080 7 7 0.000001170 0.000001288 0.000000130 8 7 0.000000456 0.000001652 0.000000130 9 7 0.000000044 -0.000000003 0.000000059 10 7 -0.000001460 -0.000001405 -0.000000158 11 6 0.000001065 0.000001341 0.000000168 12 6 -0.000000099 0.000001983 0.000000078 13 6 0.000000325 0.000001730 0.000000107 14 6 0.000000503 0.000000816 0.000000062 15 6 -0.000000127 0.000000096 0.000000011 16 6 0.000000061 -0.000000820 -0.000000053 17 6 -0.000000574 -0.000001404 -0.000000131 18 6 -0.000001338 -0.000001246 -0.000000151 19 6 -0.000001702 -0.000000543 -0.000000087 20 6 -0.000001154 0.000000331 -0.000000097 21 6 0.000000054 0.000000601 0.000000034 22 6 0.000000438 0.000000107 0.000000004 23 6 0.000001344 -0.000000649 0.000000054 24 6 0.000000455 -0.000000470 0.000000004 25 6 0.000000084 -0.000000650 -0.000000037 26 6 0.000000555 -0.000000957 -0.000000010 27 6 0.000000176 -0.000001150 -0.000000064 28 6 -0.000000725 -0.000001033 -0.000000070 29 6 -0.000001205 -0.000000741 -0.000000106 30 6 -0.000000803 -0.000000529 -0.000000073 31 6 -0.000001135 -0.000001233 -0.000000139 32 1 0.000001495 0.000001074 0.000000144 33 1 -0.000000670 0.000002347 0.000000072 34 1 0.000000780 -0.000001012 -0.000000013 35 1 -0.000001831 -0.000001824 -0.000000200 36 1 -0.000000495 0.000001044 0.000000025 37 1 0.000001838 -0.000000998 0.000000061 38 1 0.000001264 -0.000001039 0.000000019 39 1 0.000000557 -0.000001392 -0.000000041 40 1 -0.000001908 -0.000000632 -0.000000146 41 1 -0.000001196 -0.000000292 -0.000000088 42 1 -0.000000299 0.000002003 0.000000073 43 1 0.000000848 0.000002180 0.000000171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002347 RMS 0.000000913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000035 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 44 142 DE= -2.50D-11 DEPred=-1.63D-11 R= 1.54D+00 Trust test= 1.54D+00 RLast= 2.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00199 0.00295 0.00325 0.00586 0.00950 Eigenvalues --- 0.01159 0.01312 0.01508 0.01634 0.01820 Eigenvalues --- 0.01861 0.01923 0.01972 0.02038 0.02068 Eigenvalues --- 0.02103 0.02148 0.02154 0.02169 0.02175 Eigenvalues --- 0.02207 0.02216 0.02256 0.02284 0.02431 Eigenvalues --- 0.02446 0.02527 0.02593 0.02604 0.02712 Eigenvalues --- 0.03137 0.03571 0.04307 0.05121 0.05476 Eigenvalues --- 0.05738 0.05800 0.06626 0.06855 0.07330 Eigenvalues --- 0.07363 0.08198 0.09203 0.10121 0.11998 Eigenvalues --- 0.12778 0.14183 0.15534 0.15785 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16610 0.17459 0.18553 0.19346 0.20471 Eigenvalues --- 0.21972 0.22333 0.22889 0.23283 0.23794 Eigenvalues --- 0.23889 0.24226 0.24488 0.24786 0.25048 Eigenvalues --- 0.25118 0.25234 0.25940 0.26908 0.27749 Eigenvalues --- 0.29644 0.29965 0.30740 0.31031 0.32154 Eigenvalues --- 0.33169 0.34011 0.34390 0.34870 0.35001 Eigenvalues --- 0.35082 0.35282 0.35320 0.35386 0.35432 Eigenvalues --- 0.35449 0.35482 0.35574 0.35709 0.35813 Eigenvalues --- 0.36169 0.36253 0.36669 0.40340 0.42276 Eigenvalues --- 0.42538 0.43535 0.43985 0.45846 0.46582 Eigenvalues --- 0.46607 0.48025 0.48124 0.49046 0.49586 Eigenvalues --- 0.50534 0.50706 0.51538 0.52289 0.53823 Eigenvalues --- 0.54207 0.56318 0.56702 0.58161 0.60182 Eigenvalues --- 0.64054 0.68609 1.28493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-3.19135777D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98896311D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001817 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 -0.00000 -0.00000 3.29316 R2 3.24034 0.00000 0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 -0.00000 0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 -0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 -0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 -0.00000 0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 0.00000 0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 -0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 -0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 -0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R14 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 0.00000 0.00000 0.00000 0.00000 2.04127 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 -0.00000 0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R21 2.96607 0.00000 0.00000 -0.00000 -0.00000 2.96607 R22 2.77781 -0.00000 0.00000 0.00000 0.00000 2.77781 R23 2.79750 0.00000 0.00000 0.00000 0.00000 2.79750 R24 2.77886 0.00000 0.00000 0.00000 0.00000 2.77886 R25 2.99257 0.00000 0.00000 0.00000 0.00000 2.99257 R26 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R27 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R28 2.73954 -0.00000 0.00000 0.00000 0.00000 2.73954 R29 2.55020 -0.00000 0.00000 -0.00000 -0.00000 2.55020 R30 2.05678 -0.00000 0.00000 0.00000 0.00000 2.05678 R31 2.52316 -0.00000 0.00000 -0.00000 -0.00000 2.52315 R32 2.79137 0.00000 0.00000 -0.00000 -0.00000 2.79136 R33 2.05064 0.00000 0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R35 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R36 2.78902 0.00000 0.00000 0.00000 0.00000 2.78902 R37 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R38 2.64533 0.00000 0.00000 0.00000 0.00000 2.64533 R39 2.61822 0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 R41 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R42 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R43 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R44 2.71270 -0.00000 0.00000 0.00000 0.00000 2.71270 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R47 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.55370 -0.00000 0.00000 0.00000 0.00000 1.55370 A2 1.86579 -0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79392 -0.00000 0.00000 0.00000 0.00000 1.79392 A4 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A5 1.90961 -0.00000 0.00000 -0.00000 -0.00000 1.90961 A6 2.09550 -0.00000 0.00000 -0.00000 -0.00000 2.09550 A7 2.27783 0.00000 0.00000 0.00000 0.00000 2.27783 A8 1.94999 0.00000 0.00000 0.00000 0.00000 1.94999 A9 2.00108 0.00000 0.00000 -0.00000 -0.00000 2.00108 A10 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A11 2.12379 -0.00000 0.00000 0.00000 0.00000 2.12379 A12 1.92690 0.00000 0.00000 0.00000 0.00000 1.92690 A13 2.21214 -0.00000 0.00000 -0.00000 -0.00000 2.21214 A14 2.14415 0.00000 0.00000 0.00000 0.00000 2.14415 A15 1.92600 0.00000 0.00000 -0.00000 -0.00000 1.92600 A16 1.88853 -0.00000 0.00000 -0.00000 -0.00000 1.88853 A17 1.90492 -0.00000 0.00000 0.00000 0.00000 1.90492 A18 1.96016 -0.00000 0.00000 -0.00000 -0.00000 1.96016 A19 1.87680 0.00000 0.00000 0.00000 0.00000 1.87680 A20 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A21 1.97487 0.00000 0.00000 0.00000 0.00000 1.97487 A22 2.00859 -0.00000 0.00000 -0.00000 -0.00000 2.00859 A23 2.00633 -0.00000 0.00000 -0.00000 -0.00000 2.00633 A24 2.11608 0.00000 0.00000 0.00000 0.00000 2.11608 A25 2.10963 -0.00000 0.00000 0.00000 0.00000 2.10963 A26 2.02925 0.00000 0.00000 0.00000 0.00000 2.02926 A27 2.16578 0.00000 0.00000 0.00000 0.00000 2.16578 A28 1.94794 -0.00000 0.00000 -0.00000 -0.00000 1.94794 A29 2.07593 0.00000 0.00000 0.00000 0.00000 2.07593 A30 2.09364 0.00000 0.00000 -0.00000 -0.00000 2.09364 A31 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A32 2.08174 -0.00000 0.00000 0.00000 0.00000 2.08174 A33 2.10196 0.00000 0.00000 0.00000 0.00000 2.10196 A34 2.10946 -0.00000 0.00000 0.00000 0.00000 2.10946 A35 2.07600 0.00000 0.00000 -0.00000 -0.00000 2.07600 A36 2.08154 -0.00000 0.00000 0.00000 0.00000 2.08154 A37 2.03167 0.00000 0.00000 -0.00000 -0.00000 2.03167 A38 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A39 2.17064 0.00000 0.00000 0.00000 0.00000 2.17064 A40 2.13430 0.00000 0.00000 0.00000 0.00000 2.13431 A41 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 A42 2.11820 0.00000 0.00000 0.00000 0.00000 2.11820 A43 2.09611 -0.00000 0.00000 -0.00000 -0.00000 2.09611 A44 2.19267 0.00000 0.00000 -0.00000 -0.00000 2.19267 A45 2.02851 -0.00000 0.00000 0.00000 0.00000 2.02851 A46 2.13352 -0.00000 0.00000 0.00000 0.00000 2.13352 A47 1.92954 0.00000 0.00000 -0.00000 -0.00000 1.92954 A48 1.94413 -0.00000 0.00000 -0.00000 -0.00000 1.94413 A49 1.99225 -0.00000 0.00000 -0.00000 -0.00000 1.99225 A50 2.19586 0.00000 0.00000 0.00000 0.00000 2.19586 A51 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A52 1.93209 0.00000 0.00000 0.00000 0.00000 1.93209 A53 2.10284 -0.00000 0.00000 -0.00000 -0.00000 2.10284 A54 2.24820 -0.00000 0.00000 0.00000 0.00000 2.24820 A55 1.99670 -0.00000 0.00000 -0.00000 -0.00000 1.99670 A56 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A57 2.20879 0.00000 0.00000 0.00000 0.00000 2.20879 A58 2.11891 0.00000 0.00000 0.00000 0.00000 2.11891 A59 2.08757 -0.00000 0.00000 -0.00000 -0.00000 2.08757 A60 2.07671 -0.00000 0.00000 -0.00000 -0.00000 2.07671 A61 2.10775 -0.00000 0.00000 0.00000 0.00000 2.10775 A62 2.10186 -0.00000 0.00000 0.00000 0.00000 2.10186 A63 2.07350 0.00000 0.00000 -0.00000 -0.00000 2.07350 A64 2.08904 0.00000 0.00000 0.00000 0.00000 2.08904 A65 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A66 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A67 2.09603 -0.00000 0.00000 -0.00000 -0.00000 2.09603 A68 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A69 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A70 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A71 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A72 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A73 2.10749 0.00000 0.00000 0.00000 0.00000 2.10749 A74 2.07889 -0.00000 0.00000 -0.00000 -0.00000 2.07889 A75 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 A76 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 A77 3.14162 0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D2 3.13444 0.00000 0.00000 0.00000 0.00000 3.13444 D3 -0.00873 -0.00000 0.00000 0.00000 0.00000 -0.00873 D4 3.12197 -0.00000 0.00000 0.00000 0.00000 3.12198 D5 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0.00000 0.00000 -0.00000 -0.00000 2.44942 D42 -0.10031 0.00000 0.00000 -0.00000 -0.00000 -0.10032 D43 0.07801 -0.00000 0.00000 0.00000 0.00000 0.07801 D44 2.67106 -0.00000 0.00000 0.00000 0.00000 2.67106 D45 -2.39295 -0.00000 0.00000 0.00000 0.00000 -2.39294 D46 0.20010 -0.00000 0.00000 0.00000 0.00000 0.20011 D47 -2.89966 -0.00000 0.00000 -0.00001 -0.00001 -2.89967 D48 0.25885 -0.00000 0.00000 -0.00001 -0.00001 0.25884 D49 -0.27816 -0.00000 0.00000 -0.00000 -0.00000 -0.27817 D50 2.88035 -0.00000 0.00000 -0.00001 -0.00001 2.88035 D51 2.27675 -0.00000 0.00000 -0.00001 -0.00001 2.27674 D52 -0.84792 -0.00000 0.00000 -0.00001 -0.00001 -0.84793 D53 0.06500 0.00000 0.00000 0.00001 0.00001 0.06501 D54 3.09158 0.00000 0.00000 0.00001 0.00001 3.09159 D55 -2.50840 0.00000 0.00000 0.00001 0.00001 -2.50840 D56 0.51819 0.00000 0.00000 0.00001 0.00001 0.51819 D57 1.22657 0.00000 0.00000 0.00001 0.00001 1.22658 D58 -2.03003 0.00000 0.00000 0.00001 0.00001 -2.03002 D59 -0.22250 -0.00000 0.00000 0.00000 0.00000 -0.22249 D60 -2.56455 -0.00000 0.00000 0.00000 0.00000 -2.56454 D61 2.28300 -0.00000 0.00000 -0.00000 -0.00000 2.28300 D62 -0.05905 -0.00000 0.00000 -0.00000 -0.00000 -0.05905 D63 3.13256 0.00000 0.00000 0.00000 0.00000 3.13256 D64 -0.20338 0.00000 0.00000 0.00000 0.00000 -0.20337 D65 -0.02615 0.00000 0.00000 0.00000 0.00000 -0.02615 D66 2.92110 -0.00000 0.00000 0.00000 0.00000 2.92110 D67 -2.83580 0.00000 0.00000 0.00000 0.00000 -2.83580 D68 0.48865 -0.00000 0.00000 0.00000 0.00000 0.48865 D69 0.49638 0.00000 0.00000 0.00000 0.00000 0.49638 D70 -2.46235 0.00000 0.00000 0.00000 0.00000 -2.46235 D71 -0.26149 -0.00000 0.00000 0.00000 0.00000 -0.26149 D72 2.68491 -0.00000 0.00000 0.00000 0.00000 2.68491 D73 2.76703 -0.00000 0.00000 -0.00000 -0.00000 2.76703 D74 -0.25584 -0.00000 0.00000 -0.00000 -0.00000 -0.25585 D75 -0.07129 -0.00000 0.00000 -0.00002 -0.00002 -0.07131 D76 3.05460 -0.00000 0.00000 -0.00002 -0.00002 3.05459 D77 1.26038 -0.00000 0.00000 -0.00002 -0.00002 1.26036 D78 -1.89691 -0.00000 0.00000 -0.00002 -0.00002 -1.89693 D79 -2.68654 -0.00000 0.00000 -0.00002 -0.00002 -2.68656 D80 0.43935 -0.00000 0.00000 -0.00002 -0.00002 0.43934 D81 0.00837 0.00000 0.00000 -0.00000 -0.00000 0.00837 D82 3.13966 0.00000 0.00000 -0.00000 -0.00000 3.13965 D83 -3.12118 -0.00000 0.00000 -0.00000 -0.00000 -3.12118 D84 0.01011 -0.00000 0.00000 -0.00000 -0.00000 0.01010 D85 -2.95284 -0.00000 0.00000 -0.00002 -0.00002 -2.95286 D86 0.18927 -0.00000 0.00000 -0.00001 -0.00001 0.18926 D87 0.19949 -0.00000 0.00000 -0.00002 -0.00002 0.19947 D88 -2.94158 -0.00000 0.00000 -0.00001 -0.00001 -2.94160 D89 -3.13220 0.00000 0.00000 0.00000 0.00000 -3.13220 D90 0.02199 -0.00000 0.00000 -0.00000 -0.00000 0.02199 D91 0.00888 0.00000 0.00000 -0.00000 -0.00000 0.00888 D92 -3.12012 -0.00000 0.00000 -0.00000 -0.00000 -3.12012 D93 3.13416 0.00000 0.00000 -0.00000 -0.00000 3.13416 D94 -0.00643 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D95 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D96 3.13567 -0.00000 0.00000 0.00000 0.00000 3.13567 D97 -0.00477 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D99 3.12443 -0.00000 0.00000 0.00000 0.00000 3.12443 D100 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D104 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14145 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D110 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 -0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00163 0.00000 0.00000 -0.00000 -0.00000 0.00163 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 0.000018 0.000004 NO Predicted change in Energy=-9.961873D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695219 5.257352 7.294669 2 9 0 -1.100809 8.022611 3.890898 3 9 0 3.912770 9.708396 3.997493 4 8 0 3.114905 5.640140 4.848045 5 1 0 3.295286 5.419607 3.912569 6 7 0 5.250521 7.453941 0.932578 7 7 0 4.383867 6.031064 2.448351 8 7 0 4.972042 7.081515 3.069445 9 7 0 2.056569 7.510323 8.469267 10 7 0 -0.504497 9.396241 15.391947 11 6 0 4.574736 6.304202 1.169948 12 6 0 5.477673 7.916564 2.150305 13 6 0 4.954532 7.172654 4.519335 14 6 0 3.552120 6.930109 5.046577 15 6 0 2.440530 8.033171 4.940767 16 6 0 1.079864 7.561356 4.598007 17 6 0 0.133631 8.438781 4.214208 18 6 0 0.374038 9.858585 4.381544 19 6 0 1.662467 10.257961 4.341349 20 6 0 2.679048 9.399449 4.452112 21 6 0 3.098812 7.552795 6.298593 22 6 0 2.318409 6.883499 7.359214 23 6 0 1.041525 5.476968 8.864608 24 6 0 1.332543 6.725927 9.338971 25 6 0 0.939173 7.282752 10.647955 26 6 0 0.403030 6.470694 11.655021 27 6 0 0.027897 7.009342 12.875163 28 6 0 0.191271 8.379789 13.107638 29 6 0 0.732514 9.200499 12.112330 30 6 0 1.102135 8.651012 10.894706 31 6 0 -0.193524 8.942220 14.371068 32 1 0 4.213619 5.649984 0.389941 33 1 0 5.989128 8.831516 2.408636 34 1 0 0.850603 6.506675 4.674658 35 1 0 -0.454875 10.488548 4.698818 36 1 0 3.738239 8.328433 6.707343 37 1 0 0.478229 4.686913 9.339020 38 1 0 0.285113 5.404510 11.496188 39 1 0 -0.385040 6.373624 13.649985 40 1 0 0.859647 10.261526 12.294788 41 1 0 1.521868 9.280137 10.119030 42 1 0 5.338624 8.148628 4.802746 43 1 0 5.601547 6.395988 4.935162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200971 0.000000 3 F 5.966632 5.290483 0.000000 4 O 2.854471 4.936046 4.232107 0.000000 5 H 3.745016 5.108987 4.333844 0.977900 0.000000 6 N 7.611924 7.029540 4.033094 4.814728 4.103877 7 N 5.595915 6.010729 4.018027 2.742557 1.924272 8 N 5.649572 6.199997 2.980576 2.947870 2.506852 9 N 2.566346 5.585064 5.317309 4.210808 5.164205 10 N 9.356017 11.598129 12.224699 11.763598 12.729025 11 C 6.848337 6.524439 4.474566 4.012540 3.153009 12 C 6.916853 6.805684 3.011923 4.247656 3.755421 13 C 4.689775 6.146911 2.790622 2.416790 2.488863 14 C 3.361565 4.917205 2.991575 1.376441 1.906189 15 C 3.715039 3.693700 2.421495 2.487966 2.935731 16 C 3.599874 2.338395 3.604963 2.809802 3.156740 17 C 4.695668 1.342226 3.992591 4.137891 4.382061 18 C 5.603853 2.405558 3.562679 5.052252 5.334618 19 C 5.807690 3.582651 2.341821 4.867297 5.124414 20 C 5.119084 4.061768 1.350629 3.805146 4.063249 21 C 2.869024 4.863594 3.256410 2.400541 3.206588 22 C 1.742666 5.001785 4.671531 2.913128 3.869965 23 C 1.714717 5.983952 7.059592 4.523086 5.441086 24 C 2.543111 6.106070 6.639584 4.952187 5.916474 25 C 3.989784 7.096953 7.678195 6.408661 7.374822 26 C 4.706869 8.059254 9.024341 7.374212 8.331596 27 C 6.082051 9.111406 10.059332 8.708556 9.671152 28 C 6.767724 9.313719 9.930232 9.180097 10.146275 29 C 6.299608 8.505318 8.730553 8.433372 9.386108 30 C 4.982865 7.368933 7.522585 7.048311 8.000133 31 C 8.198843 10.559490 11.183011 10.608365 11.574144 32 H 7.360147 6.791848 5.438350 4.591510 3.647645 33 H 7.421969 7.288253 2.757652 4.939306 4.599969 34 H 3.023019 2.592364 4.481790 2.430640 2.781900 35 H 6.223084 2.674101 4.491862 6.022679 6.354216 36 H 3.735026 5.607341 3.045989 3.327529 4.058107 37 H 2.446597 6.580447 8.095880 5.294295 6.157843 38 H 4.434277 8.161842 9.376233 7.229180 8.159206 39 H 6.779644 9.923269 11.079823 9.500618 10.453335 40 H 7.123281 8.915240 8.858477 9.049717 9.981889 41 H 4.918319 6.873823 6.585821 6.600805 7.521227 42 H 5.276700 6.504894 2.261496 3.352535 3.523522 43 H 4.703526 6.975526 3.834480 2.600438 2.705154 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185731 6.622383 6.151580 0.000000 10 N 15.683307 14.239283 13.681904 7.618349 0.000000 11 C 1.354596 1.321116 2.090491 7.815110 15.415076 12 C 1.322300 2.200081 1.340816 7.197101 14.605372 13 C 3.609925 2.432665 1.452857 4.910618 12.367661 14 C 4.481512 2.872431 2.438884 3.779964 11.382646 15 C 4.929213 3.741274 3.288777 3.587632 10.943413 16 C 5.553493 4.228386 4.209014 3.992896 11.062827 17 C 6.158049 5.194214 5.153919 4.760804 11.236805 18 C 6.438771 5.870764 5.529499 5.005470 11.055070 19 C 5.688267 5.371788 4.760340 4.974388 11.293981 20 C 4.773321 4.274047 3.541526 4.482612 11.393637 21 C 5.782192 4.334904 3.762778 2.408298 9.953452 22 C 7.086913 5.395307 5.048079 1.301417 8.877357 23 C 9.194627 7.255799 7.183832 2.306760 7.768980 24 C 9.303117 7.567962 7.258054 1.376907 6.866136 25 C 10.630408 8.981434 8.587104 2.459074 5.390406 26 C 11.808290 10.040075 9.744798 3.736850 4.831879 27 C 13.042193 11.342395 10.981889 4.876312 3.509264 28 C 13.216857 11.692509 11.194044 5.074426 2.595252 29 C 12.183994 10.806025 10.209675 4.228679 3.510613 30 C 10.857535 9.432645 8.869848 2.845148 4.833406 31 C 14.575514 13.098798 12.564712 6.476458 1.159755 32 H 2.150321 2.100299 3.131170 8.566751 16.166485 33 H 2.149884 3.228152 2.129233 7.344509 14.527644 34 H 5.853183 4.203165 4.460203 4.106181 11.182405 35 H 7.479636 6.953214 6.611669 5.421574 10.748888 36 H 6.033212 4.881982 4.038735 2.569376 9.724369 37 H 10.054824 8.033808 8.076884 3.349518 7.731846 38 H 11.850962 9.952673 9.787218 4.090813 5.633324 39 H 13.952027 12.179344 11.880541 5.838953 3.490690 40 H 12.500485 11.281368 10.589203 4.861723 3.493136 41 H 10.081109 8.808339 8.150724 2.477875 5.650069 42 H 3.933008 3.307388 2.068199 4.962126 12.158527 43 H 4.154896 2.792874 2.084976 5.128207 12.475161 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537594 0.000000 14 C 4.057801 3.615140 1.517752 0.000000 15 C 4.665109 4.126078 2.690409 1.569577 0.000000 16 C 5.054320 5.045606 3.894911 2.590702 1.480373 17 C 5.792008 5.752495 4.993723 3.828185 2.452385 18 C 6.371330 5.898895 5.311698 4.372464 2.813407 19 C 5.845623 4.983835 4.515362 3.891366 2.431949 20 C 4.893545 3.915299 3.184488 2.685755 1.470507 21 C 5.480906 4.795790 2.598839 1.469956 1.583600 22 C 6.613139 6.179070 3.885572 2.621547 2.680587 23 C 8.507389 8.409096 6.088380 4.795004 4.887526 24 C 8.799010 8.383116 6.045432 4.836616 4.720245 25 C 10.198406 9.654520 7.327702 6.190904 5.948882 26 C 11.285725 10.871162 8.492757 7.334805 7.188458 27 C 12.577083 12.064232 9.701457 8.585639 8.356055 28 C 12.885312 12.174719 9.894685 8.853112 8.478036 29 C 11.953531 11.108868 8.921388 7.939125 7.463999 30 C 10.589494 9.805574 7.594199 6.569973 6.133711 31 C 14.281632 13.511532 11.255687 10.248150 9.833371 32 H 1.080193 3.135937 4.463112 4.874480 5.434468 33 H 3.149947 1.079563 2.877023 4.063629 4.431883 34 H 5.117924 5.456182 4.160515 2.759676 2.220106 35 H 7.433617 6.950191 6.347366 5.370236 3.804049 36 H 5.954828 4.895086 2.757277 2.179012 2.211791 37 H 9.280664 9.332884 7.031754 5.736358 5.864528 38 H 11.217911 10.982651 8.579410 7.389064 7.384390 39 H 13.429650 12.999796 10.607461 9.477844 9.305289 40 H 12.378383 11.390151 9.314874 8.419282 7.845150 41 H 9.912732 9.000461 6.897917 5.947633 5.404930 42 H 4.145197 2.666202 1.086450 2.176198 2.903676 43 H 3.903793 3.175363 1.093047 2.120813 3.559835 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770735 2.379688 1.349505 0.000000 20 C 2.440749 2.731049 2.351352 1.335196 0.000000 21 C 2.639739 3.731211 4.051684 3.634806 2.644963 22 C 3.101250 4.133186 4.636620 4.574359 3.861517 23 C 4.748687 5.587739 6.304123 6.610849 6.126782 24 C 4.820635 5.534840 5.942084 6.128648 5.730810 25 C 6.057994 6.586228 6.798692 7.010585 6.774662 26 C 7.172802 7.701405 8.023846 8.331828 8.101837 27 C 8.361978 8.778760 8.965466 9.276385 9.148170 28 C 8.594956 8.893813 8.852399 9.085140 9.063492 29 C 7.698863 7.957336 7.767022 7.897542 7.906169 30 C 6.390326 6.753672 6.664056 6.770726 6.674866 31 C 9.951936 10.174590 10.047510 10.284509 10.336654 32 H 5.584047 6.248897 6.956119 6.584486 5.737127 33 H 5.523361 6.140128 6.039575 4.948749 3.931281 34 H 1.082030 2.111658 3.398284 3.852579 3.429414 35 H 3.306666 2.186946 1.088400 2.159651 3.326932 36 H 3.479176 4.384187 4.366756 3.691861 2.712016 37 H 5.576881 6.360736 7.164748 7.577315 7.136769 38 H 7.271074 7.890309 8.394334 8.754701 8.444493 39 H 9.246348 9.673044 9.931020 10.292281 10.156038 40 H 8.159648 8.315363 7.938363 7.993855 8.096973 41 H 5.799248 6.123888 5.879700 5.861528 5.785090 42 H 4.303934 5.246191 5.267683 4.263368 2.959872 43 H 4.681600 5.881402 6.294674 5.548315 4.218426 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863529 3.588525 2.540012 1.475885 0.000000 26 C 6.093398 4.721550 3.030111 2.508631 1.400382 27 C 7.278539 5.973941 4.411368 3.779826 2.421907 28 C 7.449887 6.309357 5.210817 4.270904 2.795154 29 C 6.489517 5.520476 4.950543 3.764979 2.421746 30 C 5.130015 4.135592 3.768226 2.485830 1.399849 31 C 8.828070 7.727499 6.622268 5.706386 4.230651 32 H 6.306794 7.326947 9.050530 9.462736 10.891041 33 H 5.012067 6.463526 8.798371 8.610854 9.787088 34 H 2.964115 3.082742 4.318846 4.694268 6.024154 35 H 4.879203 5.269269 6.686476 6.235639 6.900198 36 H 1.085153 2.128071 4.478494 3.909073 4.945365 37 H 4.932031 3.482942 1.080072 2.210754 2.943494 38 H 6.288642 4.841100 2.739092 2.738036 2.162194 39 H 8.220135 6.866032 5.073353 4.653929 3.404737 40 H 6.950211 6.156212 5.889925 4.632596 3.404626 41 H 4.479531 3.740981 4.033411 2.677372 2.146821 42 H 2.758502 4.154249 6.488571 6.216920 7.366911 43 H 3.075846 4.110071 6.089248 6.142213 7.426983 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412595 2.787701 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920410 13.238160 13.615100 12.733367 11.359471 33 H 11.057739 12.182150 12.177350 11.042183 9.794318 34 H 6.994790 8.256986 8.663628 7.911359 6.584106 35 H 8.078855 8.898908 8.693252 7.617684 6.647544 36 H 6.249346 7.317694 7.317608 6.245699 4.958539 37 H 2.924275 4.254501 5.284142 5.303618 4.303892 38 H 1.084380 2.131482 3.384946 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871461 3.406662 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609833 9.729631 9.773429 8.703602 7.437217 43 H 8.496273 9.720359 9.999796 9.115070 7.800384 31 32 33 34 35 31 C 0.000000 32 H 15.024435 0.000000 33 H 13.466150 4.165298 0.000000 34 H 10.051988 5.513854 6.078172 0.000000 35 H 9.798564 7.985798 7.036751 4.190486 0.000000 36 H 8.635286 6.878201 4.878368 3.973544 5.126644 37 H 6.624228 9.745084 9.776398 5.020605 7.487398 38 H 4.583603 11.783129 11.263381 6.933096 8.520520 39 H 2.674758 14.053472 13.154435 9.060961 9.851947 40 H 2.675944 13.200031 11.229092 8.495021 7.712215 41 H 4.597454 10.727474 8.922323 6.146860 5.894614 42 H 11.080940 5.194392 2.573180 4.780664 6.249053 43 H 11.362326 4.810603 3.530630 4.759367 7.313355 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588356 2.281581 0.000000 39 H 8.308006 4.708995 2.455020 0.000000 40 H 6.575917 6.321262 4.955649 4.301348 0.000000 41 H 4.178235 4.774442 4.294951 4.954973 2.477011 42 H 2.494204 7.495645 8.824416 10.685719 8.980883 43 H 3.216658 6.968737 8.502620 10.572977 9.570376 41 42 43 41 H 0.000000 42 H 6.641597 0.000000 43 H 7.199624 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248734 0.0642516 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8907680234 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8566509482 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000001 -0.000004 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2493 2411. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1749. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1955 1831. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001606 -0.000000415 0.000000158 2 9 -0.000000148 -0.000002266 -0.000000087 3 9 -0.000001266 0.000001019 -0.000000033 4 8 0.000001388 0.000000484 -0.000000020 5 1 0.000001466 0.000000579 0.000000206 6 7 0.000000324 0.000001806 0.000000024 7 7 0.000001194 0.000001280 0.000000156 8 7 0.000000393 0.000001715 0.000000034 9 7 -0.000000221 0.000000093 -0.000000038 10 7 -0.000001463 -0.000001404 -0.000000231 11 6 0.000000892 0.000001347 0.000000170 12 6 0.000000072 0.000001942 0.000000190 13 6 0.000000376 0.000001772 0.000000094 14 6 0.000000468 0.000000884 0.000000091 15 6 -0.000000174 0.000000085 0.000000039 16 6 0.000000043 -0.000000750 -0.000000061 17 6 -0.000000507 -0.000001494 -0.000000143 18 6 -0.000001440 -0.000001230 -0.000000106 19 6 -0.000001717 -0.000000441 -0.000000171 20 6 -0.000001106 0.000000251 -0.000000067 21 6 0.000000106 0.000000582 -0.000000043 22 6 0.000000433 0.000000127 0.000000098 23 6 0.000001313 -0.000000617 0.000000034 24 6 0.000000564 -0.000000460 0.000000019 25 6 0.000000076 -0.000000632 -0.000000024 26 6 0.000000672 -0.000000984 -0.000000074 27 6 0.000000186 -0.000001334 -0.000000018 28 6 -0.000000692 -0.000001112 -0.000000263 29 6 -0.000001220 -0.000000554 -0.000000266 30 6 -0.000000883 -0.000000602 -0.000000137 31 6 -0.000001218 -0.000001121 0.000000211 32 1 0.000001467 0.000001086 0.000000157 33 1 -0.000000648 0.000002293 0.000000082 34 1 0.000000782 -0.000000951 0.000000048 35 1 -0.000001808 -0.000001839 -0.000000190 36 1 -0.000000411 0.000000982 0.000000034 37 1 0.000001842 -0.000001004 0.000000059 38 1 0.000001356 -0.000001030 0.000000074 39 1 0.000000636 -0.000001405 0.000000012 40 1 -0.000002001 -0.000000610 -0.000000162 41 1 -0.000001273 -0.000000278 -0.000000083 42 1 -0.000000305 0.000002005 0.000000109 43 1 0.000000841 0.000002198 0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002293 RMS 0.000000920 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 0.000000099 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 44 143 DE= 2.32D-11 DEPred=-9.96D-12 R=-2.33D+00 Trust test=-2.33D+00 RLast= 6.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-2.76342215D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99651196D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006451 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24034 -0.00000 0.00000 0.00000 0.00000 3.24035 R3 2.53644 -0.00000 0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 0.00000 0.00000 0.00000 0.00000 2.55982 R8 2.49879 0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 -0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 0.00000 0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 0.00000 0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 -0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 -0.00000 0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 0.00000 0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 0.00000 0.00000 -0.00000 -0.00000 2.96607 R22 2.77781 0.00000 0.00000 0.00000 0.00000 2.77781 R23 2.79750 0.00000 0.00000 0.00000 0.00000 2.79750 R24 2.77886 0.00000 0.00000 0.00000 0.00000 2.77886 R25 2.99257 -0.00000 0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 0.00000 0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 -0.00000 0.00000 0.00000 0.00000 2.04474 R28 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R29 2.55020 -0.00000 0.00000 -0.00000 -0.00000 2.55020 R30 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 0.00000 0.00000 -0.00000 -0.00000 2.52315 R32 2.79136 0.00000 0.00000 0.00000 0.00000 2.79137 R33 2.05064 0.00000 0.00000 0.00000 0.00000 2.05064 R34 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R35 2.04104 -0.00000 0.00000 0.00000 0.00000 2.04104 R36 2.78902 -0.00000 0.00000 -0.00000 -0.00000 2.78902 R37 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R38 2.64533 -0.00000 0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 R41 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R42 2.04842 0.00000 0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R44 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 R45 2.61928 0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.55370 -0.00000 0.00000 -0.00000 -0.00000 1.55370 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79392 -0.00000 0.00000 0.00000 0.00000 1.79392 A4 1.79324 -0.00000 0.00000 0.00000 0.00000 1.79324 A5 1.90961 0.00000 0.00000 0.00000 0.00000 1.90961 A6 2.09550 -0.00000 0.00000 0.00000 0.00000 2.09550 A7 2.27783 -0.00000 0.00000 -0.00000 -0.00000 2.27783 A8 1.94999 -0.00000 0.00000 -0.00000 -0.00000 1.94999 A9 2.00108 0.00000 0.00000 -0.00000 -0.00000 2.00108 A10 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A11 2.12379 -0.00000 0.00000 0.00000 0.00000 2.12379 A12 1.92690 -0.00000 0.00000 -0.00000 -0.00000 1.92690 A13 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A14 2.14415 -0.00000 0.00000 -0.00000 -0.00000 2.14415 A15 1.92600 -0.00000 0.00000 0.00000 0.00000 1.92601 A16 1.88853 0.00000 0.00000 0.00000 0.00000 1.88853 A17 1.90492 0.00000 0.00000 -0.00000 -0.00000 1.90492 A18 1.96016 0.00000 0.00000 -0.00000 -0.00000 1.96016 A19 1.87680 -0.00000 0.00000 0.00000 0.00000 1.87680 A20 1.90688 -0.00000 0.00000 -0.00000 -0.00000 1.90688 A21 1.97487 -0.00000 0.00000 0.00000 0.00000 1.97487 A22 2.00859 0.00000 0.00000 0.00000 0.00000 2.00860 A23 2.00633 -0.00000 0.00000 0.00000 0.00000 2.00633 A24 2.11608 0.00000 0.00000 -0.00000 -0.00000 2.11608 A25 2.10963 0.00000 0.00000 -0.00000 -0.00000 2.10962 A26 2.02926 -0.00000 0.00000 0.00000 0.00000 2.02926 A27 2.16578 0.00000 0.00000 -0.00000 -0.00000 2.16578 A28 1.94794 0.00000 0.00000 -0.00000 -0.00000 1.94794 A29 2.07593 -0.00000 0.00000 -0.00001 -0.00001 2.07592 A30 2.09364 0.00000 0.00000 0.00001 0.00001 2.09365 A31 2.09936 -0.00000 0.00000 0.00000 0.00000 2.09936 A32 2.08174 0.00000 0.00000 -0.00000 -0.00000 2.08174 A33 2.10196 0.00000 0.00000 0.00000 0.00000 2.10196 A34 2.10946 -0.00000 0.00000 -0.00000 -0.00000 2.10946 A35 2.07600 -0.00000 0.00000 0.00000 0.00000 2.07600 A36 2.08154 0.00000 0.00000 -0.00000 -0.00000 2.08154 A37 2.03167 0.00000 0.00000 -0.00000 -0.00000 2.03166 A38 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 A39 2.17064 -0.00000 0.00000 -0.00000 -0.00000 2.17064 A40 2.13431 -0.00000 0.00000 0.00000 0.00000 2.13431 A41 2.06297 -0.00000 0.00000 0.00000 0.00000 2.06297 A42 2.11820 0.00000 0.00000 0.00000 0.00000 2.11820 A43 2.09611 0.00000 0.00000 -0.00000 -0.00000 2.09610 A44 2.19267 -0.00000 0.00000 0.00000 0.00000 2.19267 A45 2.02851 0.00000 0.00000 -0.00000 -0.00000 2.02851 A46 2.13352 0.00000 0.00000 -0.00001 -0.00001 2.13351 A47 1.92954 -0.00000 0.00000 0.00000 0.00000 1.92954 A48 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A49 1.99225 0.00000 0.00000 0.00000 0.00000 1.99225 A50 2.19586 -0.00000 0.00000 -0.00000 -0.00000 2.19586 A51 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A52 1.93209 0.00000 0.00000 -0.00000 -0.00000 1.93209 A53 2.10284 -0.00000 0.00000 0.00000 0.00000 2.10284 A54 2.24820 -0.00000 0.00000 -0.00000 -0.00000 2.24820 A55 1.99670 0.00000 0.00000 0.00000 0.00000 1.99670 A56 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A57 2.20879 -0.00000 0.00000 -0.00000 -0.00000 2.20879 A58 2.11891 -0.00000 0.00000 -0.00000 -0.00000 2.11891 A59 2.08757 0.00000 0.00000 0.00000 0.00000 2.08757 A60 2.07671 0.00000 0.00000 0.00000 0.00000 2.07671 A61 2.10775 0.00000 0.00000 -0.00000 -0.00000 2.10775 A62 2.10186 0.00000 0.00000 -0.00000 -0.00000 2.10186 A63 2.07350 -0.00000 0.00000 0.00000 0.00000 2.07351 A64 2.08904 -0.00000 0.00000 -0.00000 -0.00000 2.08903 A65 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A66 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A67 2.09603 -0.00000 0.00000 0.00000 0.00000 2.09603 A68 2.09272 0.00000 0.00000 -0.00000 -0.00000 2.09272 A69 2.09443 0.00000 0.00000 -0.00000 -0.00000 2.09443 A70 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A71 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A72 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A73 2.10749 0.00000 0.00000 -0.00000 -0.00000 2.10749 A74 2.07889 0.00000 0.00000 0.00000 0.00000 2.07889 A75 2.09681 -0.00000 0.00000 -0.00000 -0.00000 2.09681 A76 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 A77 3.14162 -0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D2 3.13444 -0.00000 0.00000 -0.00001 -0.00001 3.13443 D3 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D4 3.12198 0.00000 0.00000 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D23 2.27259 0.00000 0.00000 0.00003 0.00003 2.27262 D24 0.12158 0.00000 0.00000 0.00003 0.00003 0.12160 D25 -1.95177 0.00000 0.00000 0.00003 0.00003 -1.95174 D26 -0.00443 0.00000 0.00000 0.00000 0.00000 -0.00443 D27 -3.13207 0.00000 0.00000 0.00001 0.00001 -3.13207 D28 -0.00259 0.00000 0.00000 -0.00000 -0.00000 -0.00260 D29 -3.13472 0.00000 0.00000 -0.00000 -0.00000 -3.13472 D30 1.17088 0.00000 0.00000 -0.00000 -0.00000 1.17088 D31 -1.32502 0.00000 0.00000 -0.00001 -0.00001 -1.32503 D32 -2.63033 0.00000 0.00000 -0.00000 -0.00000 -2.63034 D33 -3.00355 0.00000 0.00000 -0.00000 -0.00000 -3.00355 D34 0.78373 0.00000 0.00000 -0.00000 -0.00000 0.78373 D35 -0.52158 0.00000 0.00000 -0.00000 -0.00000 -0.52158 D36 -0.90515 0.00000 0.00000 -0.00000 -0.00000 -0.90515 D37 2.88214 0.00000 0.00000 -0.00001 -0.00001 2.88213 D38 1.57682 0.00000 0.00000 -0.00000 -0.00000 1.57682 D39 -0.03497 -0.00000 0.00000 0.00001 0.00001 -0.03496 D40 -2.58470 -0.00000 0.00000 0.00001 0.00001 -2.58470 D41 2.44942 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0.00000 -0.22249 D60 -2.56454 0.00000 0.00000 0.00000 0.00000 -2.56454 D61 2.28300 0.00000 0.00000 -0.00000 -0.00000 2.28300 D62 -0.05905 0.00000 0.00000 -0.00000 -0.00000 -0.05905 D63 3.13256 0.00000 0.00000 0.00000 0.00000 3.13257 D64 -0.20337 0.00000 0.00000 -0.00000 -0.00000 -0.20337 D65 -0.02615 -0.00000 0.00000 -0.00000 -0.00000 -0.02615 D66 2.92110 -0.00000 0.00000 -0.00001 -0.00001 2.92109 D67 -2.83580 -0.00000 0.00000 0.00000 0.00000 -2.83580 D68 0.48865 -0.00000 0.00000 0.00000 0.00000 0.48865 D69 0.49638 0.00000 0.00000 0.00000 0.00000 0.49639 D70 -2.46235 0.00000 0.00000 0.00001 0.00001 -2.46235 D71 -0.26149 -0.00000 0.00000 -0.00001 -0.00001 -0.26150 D72 2.68491 -0.00000 0.00000 -0.00001 -0.00001 2.68490 D73 2.76703 0.00000 0.00000 0.00000 0.00000 2.76703 D74 -0.25585 0.00000 0.00000 0.00000 0.00000 -0.25584 D75 -0.07131 0.00000 0.00000 0.00007 0.00007 -0.07124 D76 3.05459 0.00000 0.00000 0.00006 0.00006 3.05465 D77 1.26036 0.00000 0.00000 0.00006 0.00006 1.26042 D78 -1.89693 0.00000 0.00000 0.00006 0.00006 -1.89687 D79 -2.68656 0.00000 0.00000 0.00006 0.00006 -2.68650 D80 0.43934 0.00000 0.00000 0.00006 0.00006 0.43939 D81 0.00837 -0.00000 0.00000 0.00000 0.00000 0.00837 D82 3.13965 -0.00000 0.00000 0.00000 0.00000 3.13966 D83 -3.12118 0.00000 0.00000 0.00000 0.00000 -3.12118 D84 0.01010 0.00000 0.00000 0.00001 0.00001 0.01011 D85 -2.95286 0.00000 0.00000 0.00004 0.00004 -2.95282 D86 0.18926 0.00000 0.00000 0.00004 0.00004 0.18930 D87 0.19947 0.00000 0.00000 0.00004 0.00004 0.19951 D88 -2.94160 0.00000 0.00000 0.00004 0.00004 -2.94156 D89 -3.13220 0.00000 0.00000 -0.00000 -0.00000 -3.13220 D90 0.02199 0.00000 0.00000 0.00000 0.00000 0.02199 D91 0.00888 -0.00000 0.00000 -0.00000 -0.00000 0.00888 D92 -3.12012 0.00000 0.00000 0.00000 0.00000 -3.12012 D93 3.13416 -0.00000 0.00000 0.00000 0.00000 3.13416 D94 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00643 D95 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D96 3.13567 0.00000 0.00000 -0.00000 -0.00000 3.13567 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D99 3.12443 0.00000 0.00000 -0.00000 -0.00000 3.12442 D100 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D101 -0.00138 -0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.13954 -0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D104 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D105 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D110 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14150 D111 -3.13895 0.00000 0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 0.00000 0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000321 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-9.121843D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695297 5.257311 7.294697 2 9 0 -1.100814 8.022675 3.891013 3 9 0 3.912796 9.708379 3.997490 4 8 0 3.114893 5.640130 4.848024 5 1 0 3.295252 5.419606 3.912542 6 7 0 5.250509 7.453941 0.932552 7 7 0 4.383820 6.031075 2.448314 8 7 0 4.972026 7.081504 3.069416 9 7 0 2.056578 7.510312 8.469259 10 7 0 -0.504581 9.396274 15.391892 11 6 0 4.574691 6.304220 1.169914 12 6 0 5.477681 7.916547 2.150283 13 6 0 4.954535 7.172625 4.519308 14 6 0 3.552128 6.930091 5.046566 15 6 0 2.440553 8.033169 4.940792 16 6 0 1.079870 7.561380 4.598060 17 6 0 0.133641 8.438823 4.214295 18 6 0 0.374075 9.858621 4.381640 19 6 0 1.662509 10.257975 4.341412 20 6 0 2.679081 9.399448 4.452141 21 6 0 3.098852 7.552767 6.298599 22 6 0 2.318448 6.883474 7.359221 23 6 0 1.041580 5.476938 8.864624 24 6 0 1.332563 6.725913 9.338968 25 6 0 0.939167 7.282749 10.647940 26 6 0 0.403081 6.470685 11.655031 27 6 0 0.027926 7.009342 12.875163 28 6 0 0.191220 8.379805 13.107601 29 6 0 0.732406 9.200523 12.112266 30 6 0 1.102049 8.651025 10.894653 31 6 0 -0.193594 8.942246 14.371021 32 1 0 4.213553 5.650019 0.389902 33 1 0 5.989162 8.831481 2.408622 34 1 0 0.850595 6.506701 4.674711 35 1 0 -0.454818 10.488594 4.698948 36 1 0 3.738301 8.328387 6.707348 37 1 0 0.478296 4.686880 9.339044 38 1 0 0.285230 5.404490 11.496227 39 1 0 -0.384964 6.373619 13.650005 40 1 0 0.859477 10.261562 12.294696 41 1 0 1.521740 9.280155 10.118959 42 1 0 5.338642 8.148591 4.802727 43 1 0 5.601547 6.395946 4.935116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201013 0.000000 3 F 5.966647 5.290484 0.000000 4 O 2.854472 4.936049 4.232104 0.000000 5 H 3.745019 5.108995 4.333837 0.977900 0.000000 6 N 7.611938 7.029599 4.033089 4.814737 4.103887 7 N 5.595918 6.010746 4.018006 2.742558 1.924276 8 N 5.649569 6.200017 2.980564 2.947872 2.506858 9 N 2.566346 5.584977 5.317307 4.210814 5.164207 10 N 9.356017 11.597951 12.224689 11.763603 12.729026 11 C 6.848350 6.524479 4.474549 4.012546 3.153017 12 C 6.916860 6.805733 3.011926 4.247664 3.755431 13 C 4.689760 6.146918 2.790621 2.416791 2.488867 14 C 3.361563 4.917206 2.991576 1.376442 1.906190 15 C 3.715059 3.693700 2.421496 2.487967 2.935732 16 C 3.599908 2.338395 3.604962 2.809805 3.156746 17 C 4.695708 1.342226 3.992591 4.137893 4.382067 18 C 5.603890 2.405558 3.562680 5.052254 5.334621 19 C 5.807720 3.582650 2.341822 4.867296 5.124411 20 C 5.119107 4.061770 1.350629 3.805145 4.063247 21 C 2.869024 4.863587 3.256419 2.400543 3.206589 22 C 1.742666 5.001759 4.671538 2.913132 3.869968 23 C 1.714717 5.983931 7.059601 4.523089 5.441089 24 C 2.543111 6.105991 6.639585 4.952192 5.916476 25 C 3.989784 7.096835 7.678192 6.408667 7.374824 26 C 4.706868 8.059177 9.024339 7.374217 8.331600 27 C 6.082050 9.111303 10.059328 8.708562 9.671156 28 C 6.767722 9.313559 9.930224 9.180103 10.146275 29 C 6.299607 8.505117 8.730543 8.433377 9.386106 30 C 4.982863 7.368745 7.522576 7.048316 8.000131 31 C 8.198842 10.559319 11.183002 10.608370 11.574144 32 H 7.360165 6.791891 5.438330 4.591515 3.647651 33 H 7.421974 7.288306 2.757671 4.939314 4.599979 34 H 3.023049 2.592365 4.481790 2.430644 2.781911 35 H 6.223121 2.674103 4.491863 6.022680 6.354219 36 H 3.735017 5.607337 3.046006 3.327529 4.058108 37 H 2.446598 6.580437 8.095890 5.294298 6.157846 38 H 4.434276 8.161819 9.376233 7.229185 8.159212 39 H 6.779644 9.923192 11.079820 9.500625 10.453340 40 H 7.123280 8.915001 8.858464 9.049721 9.981886 41 H 4.918318 6.873598 6.585811 6.600808 7.521223 42 H 5.276683 6.504897 2.261500 3.352535 3.523525 43 H 4.703498 6.975531 3.834480 2.600440 2.705160 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185739 6.622384 6.151587 0.000000 10 N 15.683310 14.239285 13.681915 7.618349 0.000000 11 C 1.354596 1.321116 2.090492 7.815113 15.415073 12 C 1.322301 2.200081 1.340816 7.197112 14.605384 13 C 3.609924 2.432666 1.452857 4.910632 12.367686 14 C 4.481521 2.872430 2.438885 3.779967 11.382650 15 C 4.929234 3.741272 3.288780 3.587603 10.943370 16 C 5.553532 4.228395 4.209027 3.992837 11.062736 17 C 6.158098 5.194224 5.153934 4.760729 11.236668 18 C 6.438812 5.870767 5.529509 5.005397 11.054929 19 C 5.688293 5.371781 4.760341 4.974340 11.293888 20 C 4.773337 4.274037 3.541524 4.482587 11.393589 21 C 5.782201 4.334902 3.762777 2.408299 9.953453 22 C 7.086924 5.395309 5.048081 1.301417 8.877356 23 C 9.194639 7.255803 7.183834 2.306760 7.768979 24 C 9.303126 7.567964 7.258059 1.376907 6.866135 25 C 10.630416 8.981436 8.587111 2.459074 5.390406 26 C 11.808298 10.040078 9.744801 3.736846 4.831879 27 C 13.042200 11.342398 10.981894 4.876309 3.509264 28 C 13.216862 11.692511 11.194054 5.074425 2.595252 29 C 12.183998 10.806025 10.209689 4.228681 3.510613 30 C 10.857541 9.432645 8.869862 2.845152 4.833406 31 C 14.575519 13.098800 12.564723 6.476457 1.159755 32 H 2.150321 2.100299 3.131170 8.566752 16.166475 33 H 2.149885 3.228152 2.129233 7.344523 14.527663 34 H 5.853227 4.203183 4.460220 4.106120 11.182311 35 H 7.479680 6.953218 6.611677 5.421487 10.748706 36 H 6.033216 4.881977 4.038730 2.569391 9.724389 37 H 10.054838 8.033813 8.076885 3.349518 7.731843 38 H 11.850969 9.952677 9.787215 4.090806 5.633325 39 H 13.952034 12.179348 11.880543 5.838949 3.490691 40 H 12.500488 11.281367 10.589221 4.861727 3.493136 41 H 10.081113 8.808337 8.150742 2.477883 5.650069 42 H 3.933009 3.307388 2.068199 4.962137 12.158552 43 H 4.154889 2.792879 2.084975 5.128234 12.475212 11 12 13 14 15 11 C 0.000000 12 C 2.091916 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057805 3.615149 1.517752 0.000000 15 C 4.665119 4.126098 2.690408 1.569576 0.000000 16 C 5.054346 5.045641 3.894915 2.590703 1.480374 17 C 5.792039 5.752536 4.993727 3.828185 2.452385 18 C 6.371352 5.898932 5.311699 4.372464 2.813406 19 C 5.845630 4.983861 4.515359 3.891364 2.431947 20 C 4.893546 3.915317 3.184485 2.685755 1.470508 21 C 5.480911 4.795798 2.598835 1.469956 1.583598 22 C 6.613146 6.179080 3.885573 2.621548 2.680580 23 C 8.507399 8.409105 6.088378 4.795005 4.887525 24 C 8.799015 8.383126 6.045441 4.836618 4.720224 25 C 10.198409 9.654531 7.327718 6.190907 5.948851 26 C 11.285731 10.871168 8.492762 7.334804 7.188439 27 C 12.577087 12.064240 9.701467 8.585639 8.356030 28 C 12.885311 12.174731 9.894707 8.853115 8.477996 29 C 11.953527 11.108885 8.921422 7.939131 7.463948 30 C 10.589490 9.805591 7.594231 6.569979 6.133662 31 C 14.281630 13.511544 11.255711 10.248154 9.833329 32 H 1.080193 3.135938 4.463113 4.874483 5.434477 33 H 3.149948 1.079563 2.877021 4.063640 4.431908 34 H 5.117958 5.456219 4.160521 2.759677 2.220105 35 H 7.433642 6.950227 6.347364 5.370233 3.804047 36 H 5.954828 4.895088 2.757269 2.179011 2.211792 37 H 9.280676 9.332892 7.031750 5.736358 5.864531 38 H 11.217920 10.982652 8.579401 7.389060 7.384382 39 H 13.429656 12.999801 10.607464 9.477843 9.305270 40 H 12.378374 11.390171 9.314918 8.419290 7.845090 41 H 9.912724 9.000482 6.897960 5.947642 5.404868 42 H 4.145197 2.666202 1.086451 2.176197 2.903672 43 H 3.903792 3.175352 1.093046 2.120813 3.559834 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412944 1.449703 0.000000 19 C 2.770733 2.379687 1.349505 0.000000 20 C 2.440750 2.731050 2.351353 1.335196 0.000000 21 C 2.639733 3.731205 4.051679 3.634805 2.644966 22 C 3.101232 4.133165 4.636602 4.574351 3.861515 23 C 4.748677 5.587726 6.304114 6.610848 6.126786 24 C 4.820588 5.534777 5.942025 6.128613 5.730792 25 C 6.057927 6.586135 6.798600 7.010527 6.774632 26 C 7.172761 7.701345 8.023788 8.331791 8.101818 27 C 8.361923 8.778680 8.965386 9.276334 9.148143 28 C 8.594870 8.893688 8.852272 9.085057 9.063449 29 C 7.698754 7.957176 7.766857 7.897434 7.906113 30 C 6.390219 6.753520 6.663901 6.770626 6.674813 31 C 9.951847 10.174458 10.047374 10.284420 10.336608 32 H 5.584072 6.248927 6.956141 6.584491 5.737125 33 H 5.523399 6.140175 6.039621 4.948787 3.931309 34 H 1.082030 2.111658 3.398283 3.852577 3.429414 35 H 3.306664 2.186946 1.088400 2.159650 3.326932 36 H 3.479173 4.384185 4.366755 3.691866 2.712024 37 H 5.576879 6.360733 7.164749 7.577321 7.136777 38 H 7.271062 7.890291 8.394315 8.754690 8.444487 39 H 9.246309 9.672985 9.930960 10.292243 10.156019 40 H 8.159519 8.315173 7.938163 7.993722 8.096905 41 H 5.799117 6.123701 5.879506 5.861398 5.785023 42 H 4.303934 5.246192 5.267680 4.263364 2.959869 43 H 4.681602 5.881405 6.294674 5.548313 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889206 2.423834 0.000000 24 C 3.612106 2.217249 1.367337 0.000000 25 C 4.863530 3.588525 2.540011 1.475884 0.000000 26 C 6.093394 4.721547 3.030112 2.508630 1.400381 27 C 7.278536 5.973939 4.411369 3.779825 2.421907 28 C 7.449887 6.309356 5.210815 4.270903 2.795154 29 C 6.489522 5.520478 4.950540 3.764978 2.421746 30 C 5.130021 4.135595 3.768223 2.485830 1.399849 31 C 8.828072 7.727498 6.622266 5.706386 4.230650 32 H 6.306798 7.326954 9.050541 9.462740 10.891041 33 H 5.012077 6.463537 8.798380 8.610867 9.787103 34 H 2.964106 3.082717 4.318826 4.694214 6.024082 35 H 4.879194 5.269246 6.686461 6.235567 6.900083 36 H 1.085153 2.128074 4.478494 3.909082 4.945380 37 H 4.932031 3.482942 1.080072 2.210753 2.943493 38 H 6.288633 4.841093 2.739096 2.738034 2.162194 39 H 8.220130 6.866028 5.073355 4.653928 3.404737 40 H 6.950219 6.156215 5.889922 4.632596 3.404626 41 H 4.479543 3.740986 4.033406 2.677372 2.146821 42 H 2.758496 4.154246 6.488566 6.216926 7.366925 43 H 3.075841 4.110074 6.089245 6.142232 7.427016 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399594 0.000000 29 C 2.787388 2.424784 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920416 13.238164 13.615093 12.733353 11.359459 33 H 11.057745 12.182159 12.177367 11.042209 9.794343 34 H 6.994743 8.256926 8.663539 7.911249 6.583998 35 H 8.078779 8.898805 8.693089 7.617474 6.647350 36 H 6.249345 7.317698 7.317627 6.245732 4.958573 37 H 2.924279 4.254503 5.284139 5.303612 4.303886 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406544 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871012 3.393065 2.145382 1.083350 42 H 8.609832 9.729636 9.773451 8.703639 7.437253 43 H 8.496286 9.720383 9.999841 9.115134 7.800445 31 32 33 34 35 31 C 0.000000 32 H 15.024426 0.000000 33 H 13.466169 4.165299 0.000000 34 H 10.051896 5.513890 6.078209 0.000000 35 H 9.798389 7.985823 7.036795 4.190484 0.000000 36 H 8.635306 6.878200 4.878373 3.973537 5.126637 37 H 6.624225 9.745098 9.776406 5.020594 7.487395 38 H 4.583604 11.783143 11.263377 6.933079 8.520493 39 H 2.674758 14.053480 13.154439 9.060917 9.851869 40 H 2.675944 13.200010 11.229125 8.494894 7.711959 41 H 4.597454 10.727455 8.922357 6.146732 5.894372 42 H 11.080964 5.194392 2.573179 4.780665 6.249045 43 H 11.362376 4.810604 3.530616 4.759372 7.313351 36 37 38 39 40 36 H 0.000000 37 H 5.551039 0.000000 38 H 6.588341 2.281595 0.000000 39 H 8.308003 4.709001 2.455021 0.000000 40 H 6.575960 6.321254 4.955650 4.301348 0.000000 41 H 4.178288 4.774433 4.294951 4.954973 2.477011 42 H 2.494193 7.495638 8.824399 10.685716 8.980933 43 H 3.216647 6.968730 8.502610 10.572989 9.570456 41 42 43 41 H 0.000000 42 H 6.641649 0.000000 43 H 7.199702 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248753 0.0642520 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8919667855 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8578496790 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000010 0.000003 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1805. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1805 1312. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1805. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2184 1826. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001415 -0.000000213 -0.000000049 2 9 -0.000000182 -0.000002219 -0.000000096 3 9 -0.000001407 0.000000934 -0.000000094 4 8 0.000001382 0.000000632 0.000000274 5 1 0.000001596 0.000000835 0.000000109 6 7 0.000000376 0.000001952 0.000000143 7 7 0.000000879 0.000001283 0.000000279 8 7 0.000000795 0.000001504 0.000000042 9 7 0.000000319 -0.000000150 0.000000082 10 7 -0.000001529 -0.000001388 -0.000000136 11 6 0.000001348 0.000001497 0.000000338 12 6 -0.000000468 0.000001869 -0.000000246 13 6 0.000000318 0.000001749 0.000000027 14 6 0.000000315 0.000000288 0.000000098 15 6 0.000000034 0.000000538 -0.000000216 16 6 0.000000139 -0.000001013 0.000000018 17 6 -0.000000631 -0.000001573 -0.000000024 18 6 -0.000001166 -0.000001178 -0.000000294 19 6 -0.000001460 -0.000000467 0.000000003 20 6 -0.000001347 0.000000219 -0.000000000 21 6 0.000000010 0.000000699 0.000000094 22 6 0.000000421 0.000000087 0.000000016 23 6 0.000001494 -0.000000713 0.000000088 24 6 0.000000296 -0.000000400 -0.000000035 25 6 0.000000088 -0.000000656 -0.000000041 26 6 0.000000579 -0.000000918 0.000000054 27 6 0.000000236 -0.000001038 -0.000000048 28 6 -0.000000769 -0.000001007 0.000000021 29 6 -0.000001281 -0.000000849 -0.000000043 30 6 -0.000000802 -0.000000499 -0.000000020 31 6 -0.000001033 -0.000001323 -0.000000350 32 1 0.000001465 0.000001107 0.000000148 33 1 -0.000000692 0.000002312 0.000000043 34 1 0.000000802 -0.000000974 -0.000000096 35 1 -0.000001961 -0.000001795 -0.000000211 36 1 -0.000000667 0.000001107 0.000000029 37 1 0.000001851 -0.000000989 0.000000070 38 1 0.000001269 -0.000001050 0.000000015 39 1 0.000000535 -0.000001363 -0.000000049 40 1 -0.000001935 -0.000000644 -0.000000136 41 1 -0.000001195 -0.000000303 -0.000000117 42 1 -0.000000265 0.000001998 0.000000004 43 1 0.000000829 0.000002112 0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002312 RMS 0.000000924 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 0.000000085 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= -1.23D-11 DEPred=-9.12D-11 R= 1.35D-01 Trust test= 1.35D-01 RLast= 1.85D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-1.00127447D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99651162D-03 Quartic linear search produced a step of -0.54707. Iteration 1 RMS(Cart)= 0.00003445 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 -0.00000 0.00000 0.00000 3.29316 R2 3.24035 -0.00000 -0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 -0.00000 0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 -0.00000 -0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 -0.00000 0.00000 -0.00000 0.00000 1.84796 R6 2.60110 -0.00000 -0.00000 0.00000 -0.00000 2.60110 R7 2.55982 -0.00000 -0.00000 0.00000 -0.00000 2.55982 R8 2.49879 -0.00000 -0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 -0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 0.00000 0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R14 2.60198 0.00000 0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 -0.00000 0.00000 0.00000 0.00000 2.04127 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 0.00000 0.00000 0.00000 0.00000 2.86814 R19 2.05309 -0.00000 -0.00000 0.00000 -0.00000 2.05309 R20 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R21 2.96607 0.00000 0.00000 -0.00000 0.00000 2.96607 R22 2.77781 0.00000 -0.00000 0.00000 0.00000 2.77781 R23 2.79750 0.00000 -0.00000 0.00000 0.00000 2.79750 R24 2.77886 -0.00000 -0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 0.00000 0.00000 0.00000 0.00000 2.99257 R26 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R27 2.04474 0.00000 -0.00000 0.00000 -0.00000 2.04474 R28 2.73954 0.00000 -0.00000 0.00000 0.00000 2.73954 R29 2.55020 -0.00000 0.00000 -0.00000 0.00000 2.55020 R30 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R31 2.52315 -0.00000 0.00000 -0.00000 -0.00000 2.52315 R32 2.79137 -0.00000 -0.00000 -0.00000 -0.00000 2.79137 R33 2.05064 -0.00000 -0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 0.00000 0.00000 -0.00000 0.00000 2.58389 R35 2.04104 -0.00000 -0.00000 -0.00000 -0.00000 2.04104 R36 2.78902 0.00000 0.00000 -0.00000 0.00000 2.78902 R37 2.64634 0.00000 0.00000 -0.00000 0.00000 2.64634 R38 2.64533 0.00000 0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 -0.00000 -0.00000 0.00000 -0.00000 2.61822 R40 2.04918 0.00000 -0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 -0.00000 -0.00000 0.00000 -0.00000 2.64485 R42 2.04842 -0.00000 0.00000 0.00000 0.00000 2.04842 R43 2.64369 -0.00000 -0.00000 0.00000 -0.00000 2.64369 R44 2.71270 -0.00000 -0.00000 0.00000 -0.00000 2.71270 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 R47 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.55370 -0.00000 0.00000 -0.00000 0.00000 1.55370 A2 1.86579 -0.00000 -0.00000 -0.00000 -0.00000 1.86579 A3 1.79392 -0.00000 -0.00000 -0.00000 -0.00000 1.79392 A4 1.79324 -0.00000 -0.00000 -0.00000 -0.00000 1.79324 A5 1.90961 0.00000 -0.00000 -0.00000 -0.00000 1.90961 A6 2.09550 -0.00000 -0.00000 -0.00000 -0.00000 2.09550 A7 2.27783 0.00000 0.00000 0.00000 0.00000 2.27783 A8 1.94999 -0.00000 0.00000 -0.00000 0.00000 1.94999 A9 2.00108 0.00000 0.00000 0.00000 0.00000 2.00108 A10 2.15832 -0.00000 -0.00000 -0.00000 -0.00000 2.15832 A11 2.12379 -0.00000 -0.00000 -0.00000 -0.00000 2.12379 A12 1.92690 0.00000 0.00000 0.00000 0.00000 1.92690 A13 2.21214 -0.00000 -0.00000 -0.00000 -0.00000 2.21214 A14 2.14415 -0.00000 0.00000 -0.00000 -0.00000 2.14415 A15 1.92601 -0.00000 -0.00000 -0.00000 -0.00000 1.92600 A16 1.88853 -0.00000 -0.00000 0.00000 0.00000 1.88853 A17 1.90492 0.00000 0.00000 -0.00000 0.00000 1.90492 A18 1.96016 0.00000 0.00000 0.00000 0.00000 1.96016 A19 1.87680 -0.00000 -0.00000 -0.00000 -0.00000 1.87680 A20 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A21 1.97487 -0.00000 -0.00000 -0.00000 -0.00000 1.97487 A22 2.00860 0.00000 -0.00000 -0.00000 -0.00000 2.00859 A23 2.00633 0.00000 -0.00000 -0.00000 -0.00000 2.00633 A24 2.11608 -0.00000 0.00000 0.00000 0.00000 2.11609 A25 2.10962 0.00000 0.00000 0.00000 0.00000 2.10963 A26 2.02926 -0.00000 -0.00000 0.00000 0.00000 2.02926 A27 2.16578 0.00000 0.00000 0.00000 0.00000 2.16578 A28 1.94794 0.00000 0.00000 -0.00000 -0.00000 1.94794 A29 2.07592 -0.00000 0.00000 0.00000 0.00000 2.07592 A30 2.09365 0.00000 -0.00000 -0.00000 -0.00000 2.09364 A31 2.09936 -0.00000 -0.00000 -0.00000 -0.00000 2.09936 A32 2.08174 0.00000 0.00000 0.00000 0.00000 2.08174 A33 2.10196 0.00000 -0.00000 0.00000 -0.00000 2.10196 A34 2.10946 0.00000 0.00000 0.00000 0.00000 2.10946 A35 2.07600 -0.00000 -0.00000 -0.00000 -0.00000 2.07600 A36 2.08154 -0.00000 0.00000 0.00000 0.00000 2.08154 A37 2.03166 0.00000 0.00000 -0.00000 0.00000 2.03167 A38 2.06487 -0.00000 -0.00000 -0.00000 -0.00000 2.06487 A39 2.17064 0.00000 0.00000 0.00000 0.00000 2.17064 A40 2.13431 -0.00000 -0.00000 0.00000 -0.00000 2.13431 A41 2.06297 -0.00000 -0.00000 -0.00000 -0.00000 2.06297 A42 2.11820 -0.00000 -0.00000 0.00000 -0.00000 2.11820 A43 2.09610 0.00000 0.00000 -0.00000 0.00000 2.09611 A44 2.19267 -0.00000 -0.00000 -0.00000 -0.00000 2.19267 A45 2.02851 0.00000 0.00000 0.00000 0.00000 2.02851 A46 2.13351 0.00000 0.00000 0.00000 0.00001 2.13352 A47 1.92954 -0.00000 -0.00000 -0.00000 -0.00000 1.92954 A48 1.94413 0.00000 -0.00000 -0.00000 -0.00000 1.94413 A49 1.99225 0.00000 -0.00000 -0.00000 -0.00000 1.99225 A50 2.19586 -0.00000 0.00000 -0.00000 0.00000 2.19586 A51 2.09498 0.00000 -0.00000 0.00000 -0.00000 2.09498 A52 1.93209 0.00000 0.00000 0.00000 0.00000 1.93209 A53 2.10284 -0.00000 -0.00000 -0.00000 -0.00000 2.10284 A54 2.24820 -0.00000 0.00000 -0.00000 0.00000 2.24820 A55 1.99670 -0.00000 -0.00000 -0.00000 -0.00000 1.99670 A56 2.07765 0.00000 -0.00000 0.00000 0.00000 2.07765 A57 2.20879 -0.00000 0.00000 -0.00000 0.00000 2.20879 A58 2.11891 0.00000 0.00000 0.00000 0.00000 2.11891 A59 2.08757 0.00000 -0.00000 0.00000 0.00000 2.08757 A60 2.07671 -0.00000 -0.00000 -0.00000 -0.00000 2.07671 A61 2.10775 0.00000 0.00000 0.00000 0.00000 2.10775 A62 2.10186 -0.00000 0.00000 0.00000 0.00000 2.10186 A63 2.07351 -0.00000 -0.00000 -0.00000 -0.00000 2.07350 A64 2.08903 0.00000 0.00000 -0.00000 0.00000 2.08904 A65 2.09974 0.00000 -0.00000 0.00000 0.00000 2.09974 A66 2.09439 -0.00000 -0.00000 -0.00000 -0.00000 2.09439 A67 2.09603 -0.00000 -0.00000 -0.00000 -0.00000 2.09603 A68 2.09272 -0.00000 0.00000 0.00000 0.00000 2.09272 A69 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A70 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A71 2.09417 -0.00000 -0.00000 -0.00000 -0.00000 2.09417 A72 2.09970 -0.00000 -0.00000 0.00000 -0.00000 2.09970 A73 2.10749 -0.00000 0.00000 0.00000 0.00000 2.10749 A74 2.07889 -0.00000 -0.00000 -0.00000 -0.00000 2.07889 A75 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 A76 3.14124 -0.00000 -0.00000 0.00000 0.00000 3.14124 A77 3.14162 -0.00000 -0.00000 -0.00000 -0.00000 3.14162 D1 0.00773 0.00000 0.00000 -0.00000 0.00000 0.00773 D2 3.13443 0.00000 0.00000 -0.00000 0.00000 3.13443 D3 -0.00873 0.00000 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-0.00001 -0.03496 D40 -2.58470 0.00000 -0.00000 -0.00000 -0.00001 -2.58470 D41 2.44943 -0.00000 -0.00001 -0.00000 -0.00001 2.44942 D42 -0.10030 -0.00000 -0.00001 -0.00001 -0.00001 -0.10032 D43 0.07800 -0.00000 0.00001 0.00000 0.00001 0.07801 D44 2.67106 0.00000 0.00000 0.00000 0.00001 2.67106 D45 -2.39295 -0.00000 0.00001 0.00000 0.00001 -2.39295 D46 0.20010 -0.00000 0.00000 0.00000 0.00000 0.20011 D47 -2.89968 -0.00000 0.00000 -0.00000 -0.00000 -2.89968 D48 0.25884 -0.00000 -0.00000 -0.00001 -0.00001 0.25884 D49 -0.27817 -0.00000 0.00000 -0.00000 -0.00000 -0.27817 D50 2.88035 -0.00000 -0.00000 -0.00000 -0.00000 2.88034 D51 2.27674 0.00000 0.00000 -0.00001 -0.00000 2.27673 D52 -0.84793 0.00000 -0.00000 -0.00001 -0.00001 -0.84794 D53 0.06501 0.00000 -0.00000 0.00001 0.00000 0.06501 D54 3.09159 -0.00000 -0.00000 0.00001 0.00000 3.09160 D55 -2.50839 0.00000 -0.00000 0.00000 -0.00000 -2.50839 D56 0.51819 0.00000 -0.00000 0.00000 0.00000 0.51819 D57 1.22659 0.00000 -0.00000 0.00000 0.00000 1.22659 D58 -2.03001 0.00000 -0.00000 0.00000 0.00000 -2.03001 D59 -0.22249 0.00000 -0.00000 0.00000 0.00000 -0.22249 D60 -2.56454 0.00000 -0.00000 0.00000 0.00000 -2.56454 D61 2.28300 0.00000 0.00000 0.00000 0.00000 2.28300 D62 -0.05905 0.00000 0.00000 0.00000 0.00000 -0.05905 D63 3.13257 0.00000 -0.00000 0.00000 -0.00000 3.13257 D64 -0.20337 0.00000 0.00000 0.00000 0.00000 -0.20337 D65 -0.02615 0.00000 0.00000 0.00000 0.00000 -0.02615 D66 2.92109 0.00000 0.00000 0.00000 0.00001 2.92110 D67 -2.83580 -0.00000 -0.00000 0.00000 -0.00000 -2.83580 D68 0.48865 -0.00000 -0.00000 0.00000 -0.00000 0.48865 D69 0.49639 -0.00000 -0.00000 -0.00000 -0.00000 0.49638 D70 -2.46235 -0.00000 -0.00000 -0.00000 -0.00000 -2.46235 D71 -0.26150 0.00000 0.00000 0.00000 0.00000 -0.26150 D72 2.68490 0.00000 0.00000 0.00000 0.00000 2.68491 D73 2.76703 -0.00000 -0.00000 -0.00000 -0.00000 2.76703 D74 -0.25584 -0.00000 -0.00000 -0.00000 -0.00000 -0.25584 D75 -0.07124 -0.00000 -0.00004 -0.00001 -0.00005 -0.07129 D76 3.05465 -0.00000 -0.00003 -0.00001 -0.00004 3.05460 D77 1.26042 -0.00000 -0.00003 -0.00001 -0.00004 1.26038 D78 -1.89687 -0.00000 -0.00003 -0.00001 -0.00004 -1.89691 D79 -2.68650 -0.00000 -0.00003 -0.00001 -0.00004 -2.68654 D80 0.43939 -0.00000 -0.00003 -0.00001 -0.00004 0.43935 D81 0.00837 -0.00000 -0.00000 -0.00000 -0.00000 0.00837 D82 3.13966 -0.00000 -0.00000 -0.00001 -0.00001 3.13965 D83 -3.12118 -0.00000 -0.00000 -0.00000 -0.00000 -3.12118 D84 0.01011 -0.00000 -0.00000 -0.00000 -0.00001 0.01010 D85 -2.95282 -0.00000 -0.00002 0.00000 -0.00002 -2.95284 D86 0.18930 -0.00000 -0.00002 0.00001 -0.00001 0.18928 D87 0.19951 -0.00000 -0.00002 0.00001 -0.00002 0.19950 D88 -2.94156 -0.00000 -0.00002 0.00001 -0.00001 -2.94157 D89 -3.13220 0.00000 0.00000 0.00000 0.00001 -3.13219 D90 0.02199 0.00000 -0.00000 0.00000 0.00000 0.02199 D91 0.00888 0.00000 0.00000 0.00000 0.00000 0.00888 D92 -3.12012 -0.00000 -0.00000 -0.00000 -0.00000 -3.12012 D93 3.13416 -0.00000 -0.00000 -0.00001 -0.00001 3.13415 D94 -0.00643 -0.00000 -0.00000 -0.00000 -0.00000 -0.00644 D95 -0.00693 -0.00000 -0.00000 -0.00000 -0.00000 -0.00693 D96 3.13567 0.00000 0.00000 0.00000 0.00000 3.13567 D97 -0.00477 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D99 3.12442 0.00000 0.00000 0.00000 0.00000 3.12443 D100 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 -0.00000 -0.00000 -0.00000 -0.00000 -0.00138 D102 -3.13954 -0.00000 -0.00000 -0.00000 -0.00000 -3.13954 D103 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D104 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14002 -0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D107 3.14145 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00091 -0.00000 -0.00000 0.00000 0.00000 0.00092 D110 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 -0.00000 -0.00000 -0.00000 0.00163 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 0.000034 0.000004 NO Predicted change in Energy=-1.514827D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695249 5.257339 7.294678 2 9 0 -1.100810 8.022647 3.890945 3 9 0 3.912785 9.708388 3.997488 4 8 0 3.114900 5.640137 4.848040 5 1 0 3.295272 5.419606 3.912562 6 7 0 5.250507 7.453938 0.932567 7 7 0 4.383846 6.031064 2.448339 8 7 0 4.972037 7.081505 3.069433 9 7 0 2.056579 7.510318 8.469266 10 7 0 -0.504550 9.396254 15.391919 11 6 0 4.574710 6.304205 1.169936 12 6 0 5.477672 7.916553 2.150295 13 6 0 4.954535 7.172639 4.519324 14 6 0 3.552124 6.930103 5.046573 15 6 0 2.440541 8.033171 4.940774 16 6 0 1.079868 7.561370 4.598025 17 6 0 0.133637 8.438805 4.214243 18 6 0 0.374059 9.858606 4.381585 19 6 0 1.662490 10.257970 4.341376 20 6 0 2.679066 9.399450 4.452122 21 6 0 3.098828 7.552787 6.298595 22 6 0 2.318426 6.883491 7.359217 23 6 0 1.041552 5.476956 8.864615 24 6 0 1.332558 6.725921 9.338972 25 6 0 0.939177 7.282749 10.647952 26 6 0 0.403063 6.470686 11.655029 27 6 0 0.027917 7.009338 12.875166 28 6 0 0.191246 8.379794 13.107623 29 6 0 0.732460 9.200509 12.112302 30 6 0 1.102096 8.651017 10.894684 31 6 0 -0.193564 8.942229 14.371046 32 1 0 4.213581 5.649994 0.389928 33 1 0 5.989137 8.831498 2.408627 34 1 0 0.850600 6.506690 4.674672 35 1 0 -0.454845 10.488574 4.698875 36 1 0 3.738261 8.328419 6.707344 37 1 0 0.478260 4.686900 9.339030 38 1 0 0.285182 5.404497 11.496210 39 1 0 -0.384996 6.373616 13.649997 40 1 0 0.859558 10.261543 12.294746 41 1 0 1.521806 9.280146 10.118999 42 1 0 5.338636 8.148609 4.802737 43 1 0 5.601546 6.395966 4.935145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200988 0.000000 3 F 5.966638 5.290483 0.000000 4 O 2.854467 4.936050 4.232107 0.000000 5 H 3.745012 5.108995 4.333842 0.977900 0.000000 6 N 7.611923 7.029556 4.033087 4.814730 4.103878 7 N 5.595911 6.010738 4.018019 2.742557 1.924273 8 N 5.649568 6.200008 2.980572 2.947871 2.506854 9 N 2.566346 5.585034 5.317312 4.210807 5.164203 10 N 9.356017 11.598049 12.224702 11.763597 12.729023 11 C 6.848335 6.524451 4.474557 4.012540 3.153010 12 C 6.916851 6.805699 3.011920 4.247657 3.755423 13 C 4.689767 6.146916 2.790623 2.416791 2.488863 14 C 3.361562 4.917207 2.991576 1.376442 1.906189 15 C 3.715047 3.693700 2.421496 2.487966 2.935730 16 C 3.599888 2.338395 3.604962 2.809804 3.156744 17 C 4.695683 1.342226 3.992591 4.137894 4.382067 18 C 5.603866 2.405558 3.562679 5.052254 5.334622 19 C 5.807700 3.582650 2.341821 4.867297 5.124415 20 C 5.119092 4.061769 1.350629 3.805146 4.063249 21 C 2.869024 4.863590 3.256414 2.400541 3.206588 22 C 1.742666 5.001776 4.671535 2.913127 3.869964 23 C 1.714717 5.983949 7.059598 4.523082 5.441082 24 C 2.543111 6.106045 6.639588 4.952185 5.916471 25 C 3.989784 7.096911 7.678199 6.408660 7.374820 26 C 4.706869 8.059232 9.024344 7.374210 8.331593 27 C 6.082051 9.111369 10.059336 8.708555 9.671150 28 C 6.767723 9.313652 9.930235 9.180097 10.146272 29 C 6.299607 8.505231 8.730556 8.433372 9.386105 30 C 4.982863 7.368854 7.522587 7.048311 8.000130 31 C 8.198842 10.559415 11.183014 10.608364 11.574141 32 H 7.360146 6.791859 5.438338 4.591509 3.647645 33 H 7.421967 7.288269 2.757654 4.939308 4.599972 34 H 3.023035 2.592365 4.481789 2.430643 2.781904 35 H 6.223096 2.674102 4.491862 6.022680 6.354220 36 H 3.735023 5.607335 3.045996 3.327530 4.058108 37 H 2.446597 6.580448 8.095886 5.294291 6.157838 38 H 4.434278 8.161847 9.376237 7.229177 8.159203 39 H 6.779644 9.923245 11.079827 9.500616 10.453332 40 H 7.123280 8.915131 8.858479 9.049717 9.981887 41 H 4.918318 6.873724 6.585823 6.600805 7.521225 42 H 5.276693 6.504898 2.261501 3.352535 3.523523 43 H 4.703513 6.975530 3.834482 2.600438 2.705153 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185731 6.622381 6.151583 0.000000 10 N 15.683308 14.239284 13.681912 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815108 15.415072 12 C 1.322301 2.200080 1.340816 7.197104 14.605380 13 C 3.609925 2.432665 1.452857 4.910623 12.367676 14 C 4.481512 2.872430 2.438884 3.779965 11.382649 15 C 4.929213 3.741271 3.288777 3.587625 10.943399 16 C 5.553499 4.228388 4.209019 3.992879 11.062791 17 C 6.158061 5.194219 5.153927 4.760779 11.236745 18 C 6.438781 5.870768 5.529506 5.005444 11.055008 19 C 5.688272 5.371788 4.760343 4.974371 11.293942 20 C 4.773321 4.274043 3.541526 4.482606 11.393621 21 C 5.782192 4.334903 3.762778 2.408298 9.953455 22 C 7.086913 5.395305 5.048079 1.301417 8.877358 23 C 9.194626 7.255796 7.183830 2.306760 7.768978 24 C 9.303116 7.567960 7.258055 1.376907 6.866136 25 C 10.630408 8.981432 8.587106 2.459074 5.390406 26 C 11.808289 10.040072 9.744797 3.736848 4.831879 27 C 13.042193 11.342393 10.981891 4.876311 3.509264 28 C 13.216857 11.692509 11.194050 5.074426 2.595252 29 C 12.183995 10.806026 10.209684 4.228681 3.510613 30 C 10.857536 9.432645 8.869857 2.845151 4.833406 31 C 14.575515 13.098799 12.564719 6.476459 1.159755 32 H 2.150321 2.100299 3.131170 8.566747 16.166476 33 H 2.149884 3.228152 2.129233 7.344514 14.527657 34 H 5.853188 4.203167 4.460207 4.106166 11.182370 35 H 7.479648 6.953219 6.611675 5.421541 10.748806 36 H 6.033213 4.881982 4.038736 2.569380 9.724380 37 H 10.054823 8.033804 8.076881 3.349518 7.731843 38 H 11.850959 9.952669 9.787213 4.090809 5.633325 39 H 13.952026 12.179341 11.880540 5.838952 3.490691 40 H 12.500487 11.281369 10.589216 4.861727 3.493136 41 H 10.081110 8.808339 8.150736 2.477880 5.650069 42 H 3.933009 3.307388 2.068200 4.962132 12.158545 43 H 4.154896 2.792875 2.084976 5.128215 12.475186 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057800 3.615141 1.517752 0.000000 15 C 4.665107 4.126080 2.690409 1.569577 0.000000 16 C 5.054323 5.045614 3.894914 2.590704 1.480374 17 C 5.792016 5.752506 4.993727 3.828186 2.452385 18 C 6.371336 5.898906 5.311700 4.372464 2.813406 19 C 5.845623 4.983842 4.515362 3.891365 2.431948 20 C 4.893542 3.915301 3.184488 2.685755 1.470507 21 C 5.480905 4.795791 2.598839 1.469956 1.583599 22 C 6.613137 6.179071 3.885572 2.621546 2.680586 23 C 8.507387 8.409096 6.088377 4.795003 4.887528 24 C 8.799008 8.383117 6.045435 4.836616 4.720241 25 C 10.198403 9.654523 7.327708 6.190904 5.948874 26 C 11.285722 10.871162 8.492757 7.334803 7.188455 27 C 12.577080 12.064234 9.701460 8.585638 8.356050 28 C 12.885309 12.174725 9.894696 8.853114 8.478024 29 C 11.953528 11.108878 8.921406 7.939129 7.463982 30 C 10.589490 9.805583 7.594215 6.569976 6.133695 31 C 14.281628 13.511539 11.255701 10.248153 9.833358 32 H 1.080193 3.135937 4.463112 4.874479 5.434464 33 H 3.149947 1.079563 2.877022 4.063631 4.431888 34 H 5.117926 5.456188 4.160518 2.759678 2.220106 35 H 7.433625 6.950202 6.347366 5.370234 3.804048 36 H 5.954828 4.895087 2.757278 2.179013 2.211790 37 H 9.280661 9.332882 7.031750 5.736356 5.864532 38 H 11.217908 10.982646 8.579401 7.389060 7.384392 39 H 13.429647 12.999796 10.607461 9.477843 9.305286 40 H 12.378379 11.390164 9.314899 8.419288 7.845128 41 H 9.912728 9.000473 6.897940 5.947638 5.404908 42 H 4.145197 2.666202 1.086450 2.176199 2.903676 43 H 3.903794 3.175361 1.093047 2.120813 3.559835 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770734 2.379688 1.349505 0.000000 20 C 2.440750 2.731049 2.351352 1.335196 0.000000 21 C 2.639737 3.731207 4.051678 3.634802 2.644962 22 C 3.101246 4.133178 4.636612 4.574355 3.861517 23 C 4.748688 5.587738 6.304123 6.610851 6.126786 24 C 4.820623 5.534820 5.942064 6.128637 5.730807 25 C 6.057973 6.586195 6.798658 7.010565 6.774655 26 C 7.172793 7.701388 8.023829 8.331818 8.101834 27 C 8.361962 8.778733 8.965438 9.276369 9.148164 28 C 8.594924 8.893762 8.852347 9.085108 9.063478 29 C 7.698820 7.957268 7.766951 7.897497 7.906150 30 C 6.390285 6.753609 6.663991 6.770686 6.674848 31 C 9.951902 10.174534 10.047452 10.284473 10.336639 32 H 5.584048 6.248903 6.956124 6.584485 5.737122 33 H 5.523370 6.140141 6.039588 4.948759 3.931287 34 H 1.082030 2.111658 3.398284 3.852578 3.429414 35 H 3.306666 2.186946 1.088400 2.159651 3.326932 36 H 3.479173 4.384182 4.366748 3.691855 2.712015 37 H 5.576885 6.360739 7.164751 7.577319 7.136774 38 H 7.271079 7.890313 8.394336 8.754703 8.444496 39 H 9.246339 9.673027 9.931001 10.292270 10.156036 40 H 8.159594 8.315278 7.938273 7.993798 8.096948 41 H 5.799195 6.123807 5.879615 5.861473 5.785066 42 H 4.303936 5.246194 5.267684 4.263368 2.959873 43 H 4.681601 5.881404 6.294675 5.548315 4.218426 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540012 1.475885 0.000000 26 C 6.093396 4.721549 3.030112 2.508630 1.400381 27 C 7.278539 5.973941 4.411368 3.779826 2.421907 28 C 7.449888 6.309357 5.210815 4.270903 2.795154 29 C 6.489520 5.520478 4.950540 3.764978 2.421746 30 C 5.130018 4.135594 3.768224 2.485830 1.399849 31 C 8.828073 7.727499 6.622266 5.706386 4.230651 32 H 6.306792 7.326944 9.050526 9.462732 10.891036 33 H 5.012070 6.463528 8.798371 8.610857 9.787093 34 H 2.964114 3.082738 4.318846 4.694256 6.024133 35 H 4.879195 5.269258 6.686472 6.235613 6.900154 36 H 1.085153 2.128072 4.478493 3.909076 4.945370 37 H 4.932031 3.482942 1.080072 2.210753 2.943493 38 H 6.288638 4.841097 2.739095 2.738035 2.162194 39 H 8.220133 6.866031 5.073354 4.653929 3.404737 40 H 6.950217 6.156214 5.889922 4.632596 3.404626 41 H 4.479538 3.740983 4.033407 2.677372 2.146821 42 H 2.758502 4.154249 6.488568 6.216923 7.366918 43 H 3.075846 4.110071 6.089242 6.142216 7.426994 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920406 13.238155 13.615092 12.733357 11.359462 33 H 11.057740 12.182153 12.177360 11.042198 9.794331 34 H 6.994781 8.256970 8.663597 7.911318 6.584067 35 H 8.078831 8.898870 8.693183 7.617592 6.647461 36 H 6.249344 7.317695 7.317617 6.245715 4.958554 37 H 2.924277 4.254501 5.284139 5.303613 4.303888 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406543 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609832 9.729634 9.773443 8.703625 7.437238 43 H 8.496273 9.720366 9.999815 9.115100 7.800411 31 32 33 34 35 31 C 0.000000 32 H 15.024426 0.000000 33 H 13.466163 4.165298 0.000000 34 H 10.051955 5.513855 6.078179 0.000000 35 H 9.798487 7.985805 7.036764 4.190486 0.000000 36 H 8.635296 6.878199 4.878371 3.973542 5.126632 37 H 6.624225 9.745081 9.776398 5.020608 7.487399 38 H 4.583604 11.783127 11.263375 6.933102 8.520520 39 H 2.674758 14.053468 13.154435 9.060952 9.851921 40 H 2.675944 13.200020 11.229112 8.494970 7.712098 41 H 4.597454 10.727464 8.922341 6.146810 5.894506 42 H 11.080957 5.194392 2.573180 4.780667 6.249052 43 H 11.362350 4.810604 3.530628 4.759369 7.313353 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588347 2.281589 0.000000 39 H 8.308005 4.708997 2.455021 0.000000 40 H 6.575938 6.321256 4.955649 4.301348 0.000000 41 H 4.178259 4.774437 4.294951 4.954973 2.477011 42 H 2.494205 7.495641 8.824406 10.685718 8.980914 43 H 3.216659 6.968728 8.502607 10.572977 9.570416 41 42 43 41 H 0.000000 42 H 6.641627 0.000000 43 H 7.199661 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248744 0.0642518 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8913628433 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8572457496 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000013 0.000004 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 563. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1874 1805. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1284. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3239 3115. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001675 -0.000000308 0.000000159 2 9 -0.000000275 -0.000002292 -0.000000146 3 9 -0.000001280 0.000001009 -0.000000076 4 8 0.000001425 0.000000585 0.000000116 5 1 0.000001487 0.000000611 0.000000071 6 7 0.000000314 0.000001797 0.000000115 7 7 0.000001141 0.000001278 0.000000167 8 7 0.000000338 0.000001739 0.000000053 9 7 -0.000000104 0.000000016 -0.000000129 10 7 -0.000001496 -0.000001393 -0.000000104 11 6 0.000001074 0.000001360 0.000000151 12 6 -0.000000019 0.000001947 0.000000068 13 6 0.000000365 0.000001690 0.000000173 14 6 0.000000311 0.000000917 0.000000125 15 6 -0.000000291 0.000000160 0.000000007 16 6 0.000000131 -0.000000833 -0.000000106 17 6 -0.000000280 -0.000001475 -0.000000073 18 6 -0.000001457 -0.000001320 -0.000000163 19 6 -0.000001799 -0.000000252 -0.000000156 20 6 -0.000001040 0.000000037 0.000000021 21 6 0.000000235 0.000000547 0.000000003 22 6 0.000000360 0.000000193 0.000000059 23 6 0.000001224 -0.000000671 0.000000022 24 6 0.000000567 -0.000000441 0.000000015 25 6 -0.000000001 -0.000000672 -0.000000030 26 6 0.000000616 -0.000000992 0.000000068 27 6 0.000000157 -0.000001040 -0.000000045 28 6 -0.000000751 -0.000001012 -0.000000009 29 6 -0.000001233 -0.000000788 -0.000000020 30 6 -0.000000911 -0.000000446 -0.000000072 31 6 -0.000001012 -0.000001327 -0.000000407 32 1 0.000001497 0.000001071 0.000000149 33 1 -0.000000688 0.000002314 0.000000055 34 1 0.000000790 -0.000000925 0.000000043 35 1 -0.000001827 -0.000001831 -0.000000164 36 1 -0.000000383 0.000000892 0.000000023 37 1 0.000001798 -0.000001001 0.000000092 38 1 0.000001325 -0.000001061 0.000000020 39 1 0.000000600 -0.000001394 -0.000000052 40 1 -0.000001927 -0.000000649 -0.000000168 41 1 -0.000001182 -0.000000290 -0.000000087 42 1 -0.000000337 0.000002024 0.000000060 43 1 0.000000862 0.000002226 0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002314 RMS 0.000000918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000040 Search for a local minimum. Step number 145 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= -2.50D-11 DEPred=-1.51D-11 R= 1.65D+00 Trust test= 1.65D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-2.90065597D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99651177D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002087 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 0.00000 -0.00000 -0.00000 3.29316 R2 3.24034 0.00000 0.00000 0.00000 0.00000 3.24035 R3 2.53644 0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 -0.00000 0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 -0.00000 0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 -0.00000 0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 0.00000 0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R15 2.19162 0.00000 0.00000 0.00000 0.00000 2.19162 R16 2.04127 -0.00000 0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 -0.00000 0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 -0.00000 0.00000 -0.00000 -0.00000 2.96607 R22 2.77781 -0.00000 0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 -0.00000 0.00000 0.00000 0.00000 2.79750 R24 2.77886 -0.00000 0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 -0.00000 0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 -0.00000 0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 -0.00000 0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 -0.00000 0.00000 0.00000 0.00000 2.73954 R29 2.55020 0.00000 0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 0.00000 0.00000 0.00000 0.00000 2.52315 R32 2.79137 0.00000 0.00000 0.00000 0.00000 2.79137 R33 2.05064 -0.00000 0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R36 2.78902 0.00000 0.00000 -0.00000 -0.00000 2.78902 R37 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R38 2.64533 0.00000 0.00000 0.00000 0.00000 2.64533 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R41 2.64485 -0.00000 0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R44 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.55370 0.00000 0.00000 0.00000 0.00000 1.55370 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79392 -0.00000 0.00000 0.00000 0.00000 1.79392 A4 1.79324 -0.00000 0.00000 -0.00000 -0.00000 1.79324 A5 1.90961 0.00000 0.00000 0.00000 0.00000 1.90961 A6 2.09550 -0.00000 0.00000 0.00000 0.00000 2.09550 A7 2.27783 0.00000 0.00000 -0.00000 -0.00000 2.27783 A8 1.94999 0.00000 0.00000 -0.00000 -0.00000 1.94999 A9 2.00108 0.00000 0.00000 -0.00000 -0.00000 2.00108 A10 2.15832 -0.00000 0.00000 0.00000 0.00000 2.15832 A11 2.12379 -0.00000 0.00000 -0.00000 -0.00000 2.12379 A12 1.92690 0.00000 0.00000 -0.00000 -0.00000 1.92690 A13 2.21214 -0.00000 0.00000 0.00000 0.00000 2.21214 A14 2.14415 0.00000 0.00000 -0.00000 -0.00000 2.14415 A15 1.92600 0.00000 0.00000 0.00000 0.00000 1.92601 A16 1.88853 -0.00000 0.00000 -0.00000 -0.00000 1.88853 A17 1.90492 -0.00000 0.00000 0.00000 0.00000 1.90492 A18 1.96016 -0.00000 0.00000 -0.00000 -0.00000 1.96016 A19 1.87680 -0.00000 0.00000 0.00000 0.00000 1.87680 A20 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A21 1.97487 0.00000 0.00000 0.00000 0.00000 1.97487 A22 2.00859 -0.00000 0.00000 0.00000 0.00000 2.00860 A23 2.00633 0.00000 0.00000 0.00000 0.00000 2.00633 A24 2.11609 0.00000 0.00000 -0.00000 -0.00000 2.11608 A25 2.10963 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2.09610 A44 2.19267 0.00000 0.00000 0.00000 0.00000 2.19267 A45 2.02851 -0.00000 0.00000 -0.00000 -0.00000 2.02851 A46 2.13352 -0.00000 0.00000 -0.00001 -0.00001 2.13351 A47 1.92954 0.00000 0.00000 0.00000 0.00000 1.92954 A48 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A49 1.99225 -0.00000 0.00000 0.00000 0.00000 1.99225 A50 2.19586 0.00000 0.00000 -0.00000 -0.00000 2.19586 A51 2.09498 -0.00000 0.00000 0.00000 0.00000 2.09498 A52 1.93209 -0.00000 0.00000 -0.00000 -0.00000 1.93209 A53 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A54 2.24820 -0.00000 0.00000 -0.00000 -0.00000 2.24820 A55 1.99670 0.00000 0.00000 0.00000 0.00000 1.99670 A56 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A57 2.20879 -0.00000 0.00000 -0.00000 -0.00000 2.20879 A58 2.11891 -0.00000 0.00000 -0.00000 -0.00000 2.11891 A59 2.08757 0.00000 0.00000 0.00000 0.00000 2.08757 A60 2.07671 0.00000 0.00000 0.00000 0.00000 2.07671 A61 2.10775 -0.00000 0.00000 -0.00000 -0.00000 2.10775 A62 2.10186 -0.00000 0.00000 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0.00000 -2.58470 D41 2.44942 0.00000 0.00000 0.00001 0.00001 2.44943 D42 -0.10032 0.00000 0.00000 0.00001 0.00001 -0.10031 D43 0.07801 -0.00000 0.00000 -0.00001 -0.00001 0.07800 D44 2.67106 -0.00000 0.00000 -0.00000 -0.00000 2.67106 D45 -2.39295 -0.00000 0.00000 -0.00001 -0.00001 -2.39295 D46 0.20011 -0.00000 0.00000 -0.00000 -0.00000 0.20010 D47 -2.89968 -0.00000 0.00000 -0.00001 -0.00001 -2.89968 D48 0.25884 0.00000 0.00000 -0.00000 -0.00000 0.25884 D49 -0.27817 -0.00000 0.00000 -0.00000 -0.00000 -0.27818 D50 2.88034 0.00000 0.00000 -0.00000 -0.00000 2.88034 D51 2.27673 -0.00000 0.00000 -0.00000 -0.00000 2.27673 D52 -0.84794 0.00000 0.00000 -0.00000 -0.00000 -0.84794 D53 0.06501 0.00000 0.00000 0.00001 0.00001 0.06502 D54 3.09160 0.00000 0.00000 0.00001 0.00001 3.09160 D55 -2.50839 0.00000 0.00000 0.00001 0.00001 -2.50838 D56 0.51819 0.00000 0.00000 0.00000 0.00000 0.51820 D57 1.22659 0.00000 0.00000 0.00001 0.00001 1.22660 D58 -2.03001 0.00000 0.00000 0.00001 0.00001 -2.03001 D59 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0.00000 0.00000 0.00002 0.00002 1.26040 D78 -1.89691 0.00000 0.00000 0.00002 0.00002 -1.89689 D79 -2.68654 0.00000 0.00000 0.00002 0.00002 -2.68652 D80 0.43935 0.00000 0.00000 0.00002 0.00002 0.43938 D81 0.00837 0.00000 0.00000 0.00000 0.00000 0.00837 D82 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D83 -3.12118 0.00000 0.00000 0.00000 0.00000 -3.12118 D84 0.01010 0.00000 0.00000 0.00000 0.00000 0.01011 D85 -2.95284 0.00000 0.00000 0.00001 0.00001 -2.95283 D86 0.18928 0.00000 0.00000 0.00000 0.00000 0.18928 D87 0.19950 0.00000 0.00000 0.00000 0.00000 0.19950 D88 -2.94157 0.00000 0.00000 0.00000 0.00000 -2.94157 D89 -3.13219 -0.00000 0.00000 -0.00000 -0.00000 -3.13220 D90 0.02199 -0.00000 0.00000 -0.00000 -0.00000 0.02199 D91 0.00888 0.00000 0.00000 0.00000 0.00000 0.00888 D92 -3.12012 0.00000 0.00000 0.00000 0.00000 -3.12012 D93 3.13415 0.00000 0.00000 0.00000 0.00000 3.13416 D94 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00643 D95 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D96 3.13567 -0.00000 0.00000 -0.00000 -0.00000 3.13567 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D99 3.12443 -0.00000 0.00000 -0.00000 -0.00000 3.12443 D100 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D104 -0.00421 -0.00000 0.00000 0.00000 0.00000 -0.00421 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D110 3.14149 0.00000 0.00000 0.00000 0.00000 3.14150 D111 -3.13895 -0.00000 0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 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 0.000021 0.000004 NO Predicted change in Energy=-1.201921D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695279 5.257324 7.294687 2 9 0 -1.100817 8.022664 3.891001 3 9 0 3.912784 9.708383 3.997476 4 8 0 3.114899 5.640134 4.848030 5 1 0 3.295265 5.419607 3.912549 6 7 0 5.250510 7.453933 0.932555 7 7 0 4.383838 6.031066 2.448326 8 7 0 4.972032 7.081504 3.069421 9 7 0 2.056580 7.510316 8.469261 10 7 0 -0.504573 9.396264 15.391900 11 6 0 4.574706 6.304205 1.169924 12 6 0 5.477675 7.916548 2.150284 13 6 0 4.954536 7.172635 4.519312 14 6 0 3.552127 6.930097 5.046567 15 6 0 2.440548 8.033170 4.940783 16 6 0 1.079869 7.561375 4.598048 17 6 0 0.133636 8.438816 4.214285 18 6 0 0.374064 9.858615 4.381632 19 6 0 1.662497 10.257974 4.341406 20 6 0 2.679071 9.399449 4.452132 21 6 0 3.098844 7.552777 6.298596 22 6 0 2.318441 6.883482 7.359218 23 6 0 1.041569 5.476947 8.864618 24 6 0 1.332562 6.725917 9.338968 25 6 0 0.939171 7.282750 10.647943 26 6 0 0.403066 6.470687 11.655025 27 6 0 0.027914 7.009342 12.875159 28 6 0 0.191230 8.379800 13.107608 29 6 0 0.732434 9.200516 12.112282 30 6 0 1.102075 8.651021 10.894667 31 6 0 -0.193584 8.942238 14.371029 32 1 0 4.213576 5.649996 0.389915 33 1 0 5.989146 8.831489 2.408617 34 1 0 0.850598 6.506695 4.674695 35 1 0 -0.454832 10.488584 4.698941 36 1 0 3.738286 8.328402 6.707344 37 1 0 0.478280 4.686890 9.339036 38 1 0 0.285198 5.404495 11.496213 39 1 0 -0.384991 6.373620 13.649994 40 1 0 0.859523 10.261552 12.294721 41 1 0 1.521780 9.280150 10.118979 42 1 0 5.338637 8.148605 4.802726 43 1 0 5.601549 6.395962 4.935129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200994 0.000000 3 F 5.966646 5.290480 0.000000 4 O 2.854470 4.936052 4.232105 0.000000 5 H 3.745016 5.109003 4.333837 0.977900 0.000000 6 N 7.611931 7.029596 4.033088 4.814732 4.103880 7 N 5.595913 6.010758 4.018012 2.742556 1.924272 8 N 5.649568 6.200022 2.980568 2.947871 2.506854 9 N 2.566346 5.584990 5.317316 4.210811 5.164206 10 N 9.356016 11.597972 12.224703 11.763600 12.729025 11 C 6.848342 6.524487 4.474553 4.012542 3.153011 12 C 6.916855 6.805727 3.011923 4.247659 3.755424 13 C 4.689763 6.146920 2.790623 2.416791 2.488865 14 C 3.361562 4.917207 2.991578 1.376442 1.906189 15 C 3.715053 3.693700 2.421496 2.487966 2.935732 16 C 3.599896 2.338396 3.604960 2.809805 3.156748 17 C 4.695690 1.342226 3.992589 4.137895 4.382073 18 C 5.603872 2.405558 3.562679 5.052255 5.334627 19 C 5.807706 3.582650 2.341822 4.867297 5.124416 20 C 5.119099 4.061769 1.350629 3.805146 4.063249 21 C 2.869024 4.863585 3.256423 2.400542 3.206589 22 C 1.742666 5.001759 4.671542 2.913130 3.869967 23 C 1.714717 5.983925 7.059603 4.523086 5.441086 24 C 2.543111 6.105999 6.639592 4.952189 5.916474 25 C 3.989784 7.096850 7.678202 6.408664 7.374823 26 C 4.706868 8.059179 9.024347 7.374214 8.331597 27 C 6.082050 9.111309 10.059338 8.708559 9.671153 28 C 6.767722 9.313579 9.930236 9.180100 10.146274 29 C 6.299607 8.505152 8.730557 8.433375 9.386106 30 C 4.982864 7.368779 7.522589 7.048314 8.000131 31 C 8.198842 10.559340 11.183015 10.608367 11.574143 32 H 7.360155 6.791902 5.438334 4.591511 3.647646 33 H 7.421970 7.288295 2.757662 4.939310 4.599973 34 H 3.023041 2.592366 4.481786 2.430644 2.781909 35 H 6.223099 2.674103 4.491863 6.022679 6.354224 36 H 3.735020 5.607333 3.046011 3.327529 4.058108 37 H 2.446598 6.580427 8.095892 5.294295 6.157843 38 H 4.434276 8.161807 9.376240 7.229182 8.159208 39 H 6.779643 9.923189 11.079829 9.500621 10.453337 40 H 7.123280 8.915046 8.858480 9.049720 9.981887 41 H 4.918318 6.873645 6.585825 6.600807 7.521224 42 H 5.276688 6.504896 2.261502 3.352535 3.523523 43 H 4.703505 6.975534 3.834482 2.600441 2.705160 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185737 6.622384 6.151585 0.000000 10 N 15.683313 14.239285 13.681915 7.618349 0.000000 11 C 1.354596 1.321116 2.090491 7.815113 15.415075 12 C 1.322301 2.200080 1.340816 7.197110 14.605385 13 C 3.609925 2.432666 1.452857 4.910628 12.367682 14 C 4.481518 2.872431 2.438885 3.779966 11.382650 15 C 4.929229 3.741275 3.288780 3.587612 10.943382 16 C 5.553524 4.228400 4.209027 3.992851 11.062754 17 C 6.158096 5.194236 5.153938 4.760740 11.236686 18 C 6.438816 5.870783 5.529516 5.005404 11.054943 19 C 5.688299 5.371797 4.760350 4.974345 11.293899 20 C 4.773338 4.274047 3.541529 4.482594 11.393601 21 C 5.782199 4.334904 3.762778 2.408299 9.953454 22 C 7.086921 5.395308 5.048080 1.301417 8.877357 23 C 9.194633 7.255799 7.183832 2.306760 7.768978 24 C 9.303123 7.567962 7.258057 1.376907 6.866135 25 C 10.630414 8.981435 8.587110 2.459074 5.390405 26 C 11.808295 10.040076 9.744800 3.736847 4.831878 27 C 13.042199 11.342396 10.981894 4.876310 3.509263 28 C 13.216862 11.692511 11.194053 5.074426 2.595252 29 C 12.184000 10.806027 10.209688 4.228681 3.510612 30 C 10.857542 9.432647 8.869861 2.845152 4.833405 31 C 14.575520 13.098800 12.564722 6.476458 1.159756 32 H 2.150321 2.100299 3.131170 8.566752 16.166478 33 H 2.149884 3.228152 2.129233 7.344521 14.527664 34 H 5.853212 4.203180 4.460216 4.106139 11.182334 35 H 7.479685 6.953233 6.611685 5.421493 10.748722 36 H 6.033217 4.881981 4.038734 2.569387 9.724386 37 H 10.054831 8.033808 8.076883 3.349518 7.731842 38 H 11.850965 9.952673 9.787215 4.090808 5.633324 39 H 13.952032 12.179345 11.880543 5.838951 3.490690 40 H 12.500492 11.281370 10.589220 4.861727 3.493136 41 H 10.081115 8.808340 8.150739 2.477881 5.650069 42 H 3.933008 3.307388 2.068199 4.962136 12.158551 43 H 4.154892 2.792877 2.084976 5.128223 12.475199 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057804 3.615146 1.517752 0.000000 15 C 4.665119 4.126091 2.690407 1.569576 0.000000 16 C 5.054345 5.045632 3.894915 2.590703 1.480374 17 C 5.792046 5.752531 4.993729 3.828186 2.452385 18 C 6.371365 5.898931 5.311700 4.372463 2.813406 19 C 5.845644 4.983862 4.515361 3.891364 2.431947 20 C 4.893553 3.915314 3.184486 2.685755 1.470507 21 C 5.480910 4.795796 2.598836 1.469956 1.583599 22 C 6.613143 6.179077 3.885572 2.621547 2.680582 23 C 8.507393 8.409101 6.088378 4.795004 4.887525 24 C 8.799013 8.383123 6.045439 4.836617 4.720230 25 C 10.198408 9.654529 7.327714 6.190906 5.948860 26 C 11.285727 10.871167 8.492761 7.334804 7.188444 27 C 12.577085 12.064239 9.701466 8.585639 8.356036 28 C 12.885312 12.174730 9.894703 8.853115 8.478007 29 C 11.953530 11.108884 8.921414 7.939131 7.463963 30 C 10.589493 9.805589 7.594224 6.569978 6.133676 31 C 14.281631 13.511544 11.255707 10.248153 9.833340 32 H 1.080193 3.135937 4.463112 4.874483 5.434478 33 H 3.149947 1.079563 2.877022 4.063636 4.431899 34 H 5.117949 5.456205 4.160519 2.759677 2.220106 35 H 7.433656 6.950227 6.347365 5.370232 3.804046 36 H 5.954830 4.895090 2.757271 2.179012 2.211792 37 H 9.280668 9.332888 7.031751 5.736357 5.864530 38 H 11.217914 10.982651 8.579404 7.389060 7.384384 39 H 13.429653 12.999801 10.607465 9.477844 9.305274 40 H 12.378380 11.390170 9.314908 8.419289 7.845108 41 H 9.912730 9.000479 6.897949 5.947640 5.404887 42 H 4.145197 2.666202 1.086450 2.176198 2.903671 43 H 3.903793 3.175357 1.093047 2.120813 3.559833 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770733 2.379687 1.349505 0.000000 20 C 2.440749 2.731049 2.351353 1.335196 0.000000 21 C 2.639734 3.731203 4.051674 3.634800 2.644965 22 C 3.101235 4.133164 4.636597 4.574346 3.861515 23 C 4.748677 5.587720 6.304105 6.610840 6.126783 24 C 4.820598 5.534783 5.942027 6.128613 5.730796 25 C 6.057942 6.586147 6.798608 7.010532 6.774640 26 C 7.172767 7.701347 8.023786 8.331790 8.101822 27 C 8.361933 8.778685 8.965387 9.276336 9.148149 28 C 8.594888 8.893705 8.852286 9.085067 9.063460 29 C 7.698780 7.957205 7.766883 7.897452 7.906129 30 C 6.390246 6.753549 6.663926 6.770642 6.674828 31 C 9.951865 10.174476 10.047388 10.284431 10.336620 32 H 5.584073 6.248938 6.956157 6.584508 5.737134 33 H 5.523387 6.140165 6.039613 4.948780 3.931301 34 H 1.082030 2.111658 3.398284 3.852577 3.429413 35 H 3.306665 2.186946 1.088400 2.159651 3.326932 36 H 3.479173 4.384180 4.366746 3.691857 2.712022 37 H 5.576875 6.360723 7.164736 7.577311 7.136773 38 H 7.271060 7.890282 8.394304 8.754682 8.444487 39 H 9.246313 9.672984 9.930956 10.292241 10.156022 40 H 8.159551 8.315210 7.938198 7.993747 8.096924 41 H 5.799151 6.123741 5.879543 5.861424 5.785043 42 H 4.303933 5.246191 5.267678 4.263362 2.959867 43 H 4.681603 5.881406 6.294674 5.548313 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889206 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540012 1.475885 0.000000 26 C 6.093395 4.721548 3.030111 2.508630 1.400381 27 C 7.278538 5.973940 4.411368 3.779826 2.421907 28 C 7.449888 6.309356 5.210815 4.270903 2.795154 29 C 6.489521 5.520478 4.950540 3.764978 2.421746 30 C 5.130020 4.135594 3.768224 2.485830 1.399849 31 C 8.828072 7.727498 6.622266 5.706385 4.230650 32 H 6.306798 7.326951 9.050534 9.462737 10.891040 33 H 5.012075 6.463534 8.798377 8.610864 9.787101 34 H 2.964110 3.082726 4.318832 4.694230 6.024102 35 H 4.879187 5.269238 6.686448 6.235566 6.900090 36 H 1.085153 2.128073 4.478494 3.909080 4.945377 37 H 4.932031 3.482942 1.080072 2.210753 2.943493 38 H 6.288636 4.841095 2.739094 2.738035 2.162194 39 H 8.220132 6.866030 5.073354 4.653928 3.404737 40 H 6.950218 6.156215 5.889922 4.632596 3.404626 41 H 4.479540 3.740985 4.033407 2.677373 2.146821 42 H 2.758498 4.154248 6.488568 6.216926 7.366924 43 H 3.075840 4.110071 6.089244 6.142224 7.427005 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454822 3.721374 32 H 11.920411 13.238160 13.615094 12.733359 11.359463 33 H 11.057746 12.182160 12.177367 11.042206 9.794340 34 H 6.994755 8.256941 8.663562 7.911279 6.584029 35 H 8.078774 8.898804 8.693103 7.617503 6.647377 36 H 6.249347 7.317699 7.317624 6.245725 4.958565 37 H 2.924277 4.254501 5.284138 5.303613 4.303887 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609836 9.729639 9.773449 8.703633 7.437246 43 H 8.496282 9.720376 9.999829 9.115115 7.800427 31 32 33 34 35 31 C 0.000000 32 H 15.024428 0.000000 33 H 13.466169 4.165298 0.000000 34 H 10.051919 5.513881 6.078195 0.000000 35 H 9.798404 7.985841 7.036789 4.190486 0.000000 36 H 8.635302 6.878203 4.878374 3.973540 5.126627 37 H 6.624224 9.745089 9.776403 5.020596 7.487378 38 H 4.583604 11.783135 11.263379 6.933083 8.520476 39 H 2.674757 14.053474 13.154441 9.060926 9.851861 40 H 2.675944 13.200019 11.229121 8.494929 7.712000 41 H 4.597454 10.727463 8.922351 6.146769 5.894415 42 H 11.080963 5.194392 2.573179 4.780664 6.249044 43 H 11.362363 4.810604 3.530622 4.759372 7.313350 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588346 2.281590 0.000000 39 H 8.308006 4.708997 2.455021 0.000000 40 H 6.575950 6.321255 4.955649 4.301348 0.000000 41 H 4.178274 4.774436 4.294951 4.954973 2.477011 42 H 2.494198 7.495642 8.824407 10.685722 8.980924 43 H 3.216648 6.968730 8.502612 10.572986 9.570433 41 42 43 41 H 0.000000 42 H 6.641637 0.000000 43 H 7.199677 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248751 0.0642519 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8918741599 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8577570586 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000010 -0.000006 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1096. Iteration 1 A*A^-1 deviation from orthogonality is 3.57D-15 for 3460 2683. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1096. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2359 1841. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001381 -0.000000309 -0.000000015 2 9 -0.000000196 -0.000002278 -0.000000175 3 9 -0.000001277 0.000001056 0.000000021 4 8 0.000001350 0.000000473 0.000000157 5 1 0.000001562 0.000000673 0.000000138 6 7 0.000000230 0.000001810 0.000000110 7 7 0.000001172 0.000001228 0.000000120 8 7 0.000000514 0.000001655 0.000000171 9 7 0.000000156 -0.000000098 0.000000133 10 7 -0.000001422 -0.000001442 -0.000000261 11 6 0.000001086 0.000001397 0.000000152 12 6 -0.000000118 0.000001927 0.000000010 13 6 0.000000389 0.000001737 0.000000064 14 6 0.000000499 0.000000755 -0.000000021 15 6 -0.000000186 0.000000103 0.000000005 16 6 0.000000062 -0.000000840 0.000000051 17 6 -0.000000495 -0.000001502 -0.000000051 18 6 -0.000001346 -0.000001205 -0.000000208 19 6 -0.000001614 -0.000000582 -0.000000114 20 6 -0.000001191 0.000000362 -0.000000069 21 6 -0.000000052 0.000000628 0.000000090 22 6 0.000000397 0.000000140 0.000000026 23 6 0.000001401 -0.000000625 0.000000056 24 6 0.000000439 -0.000000391 0.000000010 25 6 0.000000134 -0.000000659 -0.000000011 26 6 0.000000574 -0.000000913 -0.000000104 27 6 0.000000198 -0.000001370 -0.000000120 28 6 -0.000000669 -0.000001070 -0.000000204 29 6 -0.000001149 -0.000000638 -0.000000272 30 6 -0.000000776 -0.000000628 -0.000000105 31 6 -0.000001297 -0.000001052 0.000000304 32 1 0.000001493 0.000001084 0.000000149 33 1 -0.000000696 0.000002368 0.000000077 34 1 0.000000780 -0.000000944 -0.000000034 35 1 -0.000001875 -0.000001798 -0.000000265 36 1 -0.000000525 0.000001091 0.000000032 37 1 0.000001853 -0.000001002 0.000000043 38 1 0.000001239 -0.000001014 0.000000038 39 1 0.000000524 -0.000001393 0.000000008 40 1 -0.000001909 -0.000000603 -0.000000110 41 1 -0.000001215 -0.000000293 -0.000000086 42 1 -0.000000281 0.000002014 0.000000069 43 1 0.000000855 0.000002149 0.000000188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002368 RMS 0.000000916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000388 RMS 0.000000065 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= 4.27D-11 DEPred=-1.20D-11 R=-3.56D+00 Trust test=-3.56D+00 RLast= 7.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-9.90859765D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99651185D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005020 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24035 0.00000 0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 -0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 -0.00000 0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 -0.00000 0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 -0.00000 0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 0.00000 0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 -0.00000 0.00000 0.00000 0.00000 2.45932 R14 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 -0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 -0.00000 0.00000 0.00000 0.00000 2.04127 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 0.00000 0.00000 0.00000 0.00000 2.86814 R19 2.05309 0.00000 0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R21 2.96607 -0.00000 0.00000 0.00001 0.00001 2.96607 R22 2.77781 0.00000 0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 0.00000 0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 0.00000 0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 0.00000 0.00000 0.00000 0.00000 2.99257 R26 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R27 2.04474 -0.00000 0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 0.00000 0.00000 -0.00000 -0.00000 2.73954 R29 2.55019 -0.00000 0.00000 0.00000 0.00000 2.55020 R30 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R31 2.52315 -0.00000 0.00000 0.00000 0.00000 2.52316 R32 2.79137 -0.00000 0.00000 -0.00000 -0.00000 2.79137 R33 2.05064 0.00000 0.00000 0.00000 0.00000 2.05064 R34 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R36 2.78902 -0.00000 0.00000 0.00000 0.00000 2.78902 R37 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R38 2.64533 -0.00000 0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R42 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R43 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R44 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R47 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.55370 -0.00000 0.00000 -0.00000 -0.00000 1.55370 A2 1.86579 -0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79392 -0.00000 0.00000 -0.00000 -0.00000 1.79392 A4 1.79324 -0.00000 0.00000 -0.00000 -0.00000 1.79324 A5 1.90961 -0.00000 0.00000 -0.00000 -0.00000 1.90961 A6 2.09550 0.00000 0.00000 -0.00000 -0.00000 2.09550 A7 2.27783 0.00000 0.00000 0.00000 0.00000 2.27783 A8 1.94999 0.00000 0.00000 0.00000 0.00000 1.94999 A9 2.00108 0.00000 0.00000 0.00000 0.00000 2.00108 A10 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A11 2.12379 -0.00000 0.00000 0.00000 0.00000 2.12379 A12 1.92690 0.00000 0.00000 0.00000 0.00000 1.92690 A13 2.21214 -0.00000 0.00000 -0.00000 -0.00000 2.21214 A14 2.14415 -0.00000 0.00000 0.00000 0.00000 2.14415 A15 1.92601 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A16 1.88853 0.00000 0.00000 0.00000 0.00000 1.88853 A17 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A18 1.96016 -0.00000 0.00000 0.00000 0.00000 1.96016 A19 1.87680 0.00000 0.00000 -0.00000 -0.00000 1.87680 A20 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A21 1.97487 0.00000 0.00000 -0.00000 -0.00000 1.97486 A22 2.00860 0.00000 0.00000 -0.00000 -0.00000 2.00859 A23 2.00633 0.00000 0.00000 -0.00000 -0.00000 2.00633 A24 2.11608 -0.00000 0.00000 0.00000 0.00000 2.11608 A25 2.10962 -0.00000 0.00000 0.00001 0.00001 2.10963 A26 2.02926 -0.00000 0.00000 -0.00000 -0.00000 2.02925 A27 2.16578 -0.00000 0.00000 -0.00000 -0.00000 2.16578 A28 1.94794 -0.00000 0.00000 0.00000 0.00000 1.94794 A29 2.07592 0.00000 0.00000 0.00001 0.00001 2.07593 A30 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A31 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A32 2.08174 0.00000 0.00000 0.00000 0.00000 2.08174 A33 2.10196 -0.00000 0.00000 -0.00000 -0.00000 2.10196 A34 2.10946 0.00000 0.00000 -0.00000 -0.00000 2.10946 A35 2.07600 0.00000 0.00000 -0.00000 -0.00000 2.07600 A36 2.08154 -0.00000 0.00000 0.00000 0.00000 2.08154 A37 2.03166 -0.00000 0.00000 0.00000 0.00000 2.03167 A38 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06486 A39 2.17064 0.00000 0.00000 -0.00000 -0.00000 2.17064 A40 2.13431 0.00000 0.00000 -0.00000 -0.00000 2.13430 A41 2.06297 0.00000 0.00000 -0.00000 -0.00000 2.06297 A42 2.11820 -0.00000 0.00000 -0.00000 -0.00000 2.11820 A43 2.09610 0.00000 0.00000 0.00001 0.00001 2.09611 A44 2.19267 0.00000 0.00000 -0.00000 -0.00000 2.19267 A45 2.02851 -0.00000 0.00000 0.00000 0.00000 2.02851 A46 2.13351 0.00000 0.00000 0.00001 0.00001 2.13352 A47 1.92954 0.00000 0.00000 -0.00000 -0.00000 1.92953 A48 1.94413 -0.00000 0.00000 -0.00000 -0.00000 1.94413 A49 1.99225 0.00000 0.00000 -0.00000 -0.00000 1.99225 A50 2.19586 0.00000 0.00000 0.00000 0.00000 2.19586 A51 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A52 1.93209 0.00000 0.00000 0.00000 0.00000 1.93209 A53 2.10284 -0.00000 0.00000 -0.00000 -0.00000 2.10284 A54 2.24820 -0.00000 0.00000 0.00000 0.00000 2.24820 A55 1.99670 -0.00000 0.00000 -0.00000 -0.00000 1.99670 A56 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A57 2.20879 0.00000 0.00000 0.00000 0.00000 2.20879 A58 2.11891 0.00000 0.00000 0.00000 0.00000 2.11891 A59 2.08757 -0.00000 0.00000 -0.00000 -0.00000 2.08757 A60 2.07671 0.00000 0.00000 -0.00000 -0.00000 2.07671 A61 2.10775 0.00000 0.00000 0.00000 0.00000 2.10775 A62 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A63 2.07351 -0.00000 0.00000 -0.00000 -0.00000 2.07350 A64 2.08904 -0.00000 0.00000 0.00000 0.00000 2.08904 A65 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A66 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A67 2.09603 -0.00000 0.00000 -0.00000 -0.00000 2.09603 A68 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A69 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A70 2.08932 -0.00000 0.00000 0.00000 0.00000 2.08932 A71 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A72 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A73 2.10749 0.00000 0.00000 0.00000 0.00000 2.10749 A74 2.07889 -0.00000 0.00000 -0.00000 -0.00000 2.07889 A75 2.09681 -0.00000 0.00000 -0.00000 -0.00000 2.09681 A76 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 A77 3.14162 0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00773 0.00000 0.00000 0.00000 0.00000 0.00774 D2 3.13443 0.00000 0.00000 0.00000 0.00000 3.13444 D3 -0.00873 -0.00000 0.00000 -0.00000 -0.00000 -0.00873 D4 3.12197 -0.00000 0.00000 0.00000 0.00000 3.12197 D5 -0.84940 0.00000 0.00000 -0.00000 -0.00000 -0.84940 D6 1.68805 -0.00000 0.00000 -0.00001 -0.00001 1.68805 D7 2.91111 0.00000 0.00000 -0.00001 -0.00001 2.91110 D8 -0.00816 0.00000 0.00000 0.00000 0.00000 -0.00816 D9 3.13412 0.00000 0.00000 -0.00000 -0.00000 3.13411 D10 0.00732 -0.00000 0.00000 0.00000 0.00000 0.00732 D11 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13052 D12 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 D13 3.11971 -0.00000 0.00000 -0.00001 -0.00001 3.11970 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13673 0.00000 0.00000 -0.00000 -0.00000 -3.13673 D16 -0.00450 0.00000 0.00000 -0.00000 -0.00000 -0.00451 D17 3.13351 -0.00000 0.00000 -0.00000 -0.00000 3.13350 D18 -3.12184 0.00000 0.00000 0.00001 0.00001 -3.12183 D19 0.01617 -0.00000 0.00000 0.00001 0.00001 0.01618 D20 -0.84256 -0.00000 0.00000 -0.00001 -0.00001 -0.84256 D21 -2.99357 -0.00000 0.00000 -0.00001 -0.00001 -2.99358 D22 1.21627 -0.00000 0.00000 -0.00001 -0.00001 1.21626 D23 2.27260 -0.00000 0.00000 -0.00002 -0.00002 2.27258 D24 0.12159 -0.00000 0.00000 -0.00002 -0.00002 0.12157 D25 -1.95176 -0.00000 0.00000 -0.00002 -0.00002 -1.95178 D26 -0.00443 -0.00000 0.00000 -0.00000 -0.00000 -0.00443 D27 -3.13207 -0.00000 0.00000 -0.00000 -0.00000 -3.13207 D28 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00259 D29 -3.13472 0.00000 0.00000 0.00000 0.00000 -3.13471 D30 1.17088 0.00000 0.00000 0.00001 0.00001 1.17088 D31 -1.32503 0.00000 0.00000 0.00001 0.00001 -1.32501 D32 -2.63034 0.00000 0.00000 0.00001 0.00001 -2.63033 D33 -3.00356 -0.00000 0.00000 0.00001 0.00001 -3.00355 D34 0.78372 -0.00000 0.00000 0.00001 0.00001 0.78374 D35 -0.52159 -0.00000 0.00000 0.00001 0.00001 -0.52158 D36 -0.90515 -0.00000 0.00000 0.00001 0.00001 -0.90514 D37 2.88213 -0.00000 0.00000 0.00002 0.00002 2.88214 D38 1.57682 0.00000 0.00000 0.00001 0.00001 1.57683 D39 -0.03496 -0.00000 0.00000 -0.00001 -0.00001 -0.03497 D40 -2.58470 0.00000 0.00000 -0.00001 -0.00001 -2.58470 D41 2.44943 -0.00000 0.00000 -0.00002 -0.00002 2.44941 D42 -0.10031 -0.00000 0.00000 -0.00001 -0.00001 -0.10032 D43 0.07800 -0.00000 0.00000 0.00001 0.00001 0.07801 D44 2.67106 -0.00000 0.00000 0.00001 0.00001 2.67106 D45 -2.39295 -0.00000 0.00000 0.00001 0.00001 -2.39294 D46 0.20010 -0.00000 0.00000 0.00000 0.00000 0.20011 D47 -2.89968 0.00000 0.00000 0.00002 0.00002 -2.89966 D48 0.25884 0.00000 0.00000 0.00002 0.00002 0.25885 D49 -0.27818 0.00000 0.00000 0.00002 0.00002 -0.27816 D50 2.88034 -0.00000 0.00000 0.00001 0.00001 2.88035 D51 2.27673 0.00000 0.00000 0.00002 0.00002 2.27675 D52 -0.84794 0.00000 0.00000 0.00002 0.00002 -0.84792 D53 0.06502 -0.00000 0.00000 -0.00003 -0.00003 0.06499 D54 3.09160 -0.00000 0.00000 -0.00002 -0.00002 3.09158 D55 -2.50838 -0.00000 0.00000 -0.00002 -0.00002 -2.50841 D56 0.51820 -0.00000 0.00000 -0.00002 -0.00002 0.51818 D57 1.22660 -0.00000 0.00000 -0.00004 -0.00004 1.22656 D58 -2.03001 -0.00000 0.00000 -0.00003 -0.00003 -2.03003 D59 -0.22249 -0.00000 0.00000 -0.00001 -0.00001 -0.22250 D60 -2.56454 -0.00000 0.00000 -0.00001 -0.00001 -2.56455 D61 2.28300 -0.00000 0.00000 0.00000 0.00000 2.28300 D62 -0.05905 -0.00000 0.00000 0.00000 0.00000 -0.05905 D63 3.13257 -0.00000 0.00000 -0.00001 -0.00001 3.13256 D64 -0.20337 -0.00000 0.00000 -0.00001 -0.00001 -0.20338 D65 -0.02615 -0.00000 0.00000 0.00000 0.00000 -0.02615 D66 2.92110 0.00000 0.00000 0.00000 0.00000 2.92110 D67 -2.83580 0.00000 0.00000 -0.00000 -0.00000 -2.83580 D68 0.48865 0.00000 0.00000 -0.00001 -0.00001 0.48864 D69 0.49639 -0.00000 0.00000 -0.00001 -0.00001 0.49638 D70 -2.46235 -0.00000 0.00000 -0.00001 -0.00001 -2.46235 D71 -0.26150 0.00000 0.00000 0.00001 0.00001 -0.26149 D72 2.68490 0.00000 0.00000 0.00001 0.00001 2.68491 D73 2.76702 -0.00000 0.00000 0.00001 0.00001 2.76704 D74 -0.25585 -0.00000 0.00000 0.00001 0.00001 -0.25584 D75 -0.07126 -0.00000 0.00000 -0.00005 -0.00005 -0.07131 D76 3.05463 -0.00000 0.00000 -0.00005 -0.00005 3.05458 D77 1.26040 -0.00000 0.00000 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-0.00000 -0.00000 -0.00693 D96 3.13567 -0.00000 0.00000 0.00000 0.00000 3.13567 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D99 3.12443 0.00000 0.00000 0.00000 0.00000 3.12443 D100 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D104 -0.00421 0.00000 0.00000 -0.00000 -0.00000 -0.00421 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14145 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D110 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 -0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000308 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-4.613070D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695217 5.257352 7.294672 2 9 0 -1.100796 8.022611 3.890871 3 9 0 3.912787 9.708395 3.997516 4 8 0 3.114904 5.640139 4.848050 5 1 0 3.295281 5.419608 3.912573 6 7 0 5.250501 7.453950 0.932579 7 7 0 4.383855 6.031068 2.448351 8 7 0 4.972038 7.081513 3.069446 9 7 0 2.056573 7.510321 8.469272 10 7 0 -0.504510 9.396241 15.391947 11 6 0 4.574714 6.304211 1.169949 12 6 0 5.477664 7.916566 2.150307 13 6 0 4.954534 7.172647 4.519337 14 6 0 3.552122 6.930107 5.046582 15 6 0 2.440534 8.033172 4.940771 16 6 0 1.079870 7.561358 4.598004 17 6 0 0.133642 8.438782 4.214190 18 6 0 0.374049 9.858586 4.381518 19 6 0 1.662479 10.257962 4.341336 20 6 0 2.679057 9.399449 4.452116 21 6 0 3.098814 7.552794 6.298597 22 6 0 2.318410 6.883498 7.359218 23 6 0 1.041526 5.476968 8.864611 24 6 0 1.332547 6.725926 9.338975 25 6 0 0.939177 7.282750 10.647960 26 6 0 0.403044 6.470690 11.655029 27 6 0 0.027908 7.009338 12.875171 28 6 0 0.191268 8.379788 13.107641 29 6 0 0.732502 9.200500 12.112329 30 6 0 1.102126 8.651012 10.894706 31 6 0 -0.193531 8.942220 14.371070 32 1 0 4.213590 5.649999 0.389941 33 1 0 5.989122 8.831515 2.408639 34 1 0 0.850606 6.506678 4.674660 35 1 0 -0.454868 10.488553 4.698778 36 1 0 3.738241 8.328431 6.707347 37 1 0 0.478228 4.686914 9.339024 38 1 0 0.285138 5.404505 11.496200 39 1 0 -0.385021 6.373618 13.649995 40 1 0 0.859624 10.261529 12.294784 41 1 0 1.521852 9.280139 10.119028 42 1 0 5.338632 8.148618 4.802751 43 1 0 5.601546 6.395976 4.935159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200981 0.000000 3 F 5.966627 5.290487 0.000000 4 O 2.854470 4.936040 4.232107 0.000000 5 H 3.745013 5.108971 4.333847 0.977900 0.000000 6 N 7.611919 7.029498 4.033093 4.814727 4.103876 7 N 5.595912 6.010699 4.018028 2.742556 1.924272 8 N 5.649571 6.199977 2.980576 2.947870 2.506852 9 N 2.566346 5.585085 5.317298 4.210807 5.164203 10 N 9.356017 11.598154 12.224688 11.763597 12.729024 11 C 6.848332 6.524395 4.474567 4.012539 3.153008 12 C 6.916850 6.805655 3.011921 4.247655 3.755420 13 C 4.689775 6.146904 2.790618 2.416789 2.488862 14 C 3.361564 4.917202 2.991572 1.376441 1.906188 15 C 3.715039 3.693700 2.421494 2.487967 2.935729 16 C 3.599877 2.338395 3.604965 2.809799 3.156732 17 C 4.695677 1.342226 3.992594 4.137887 4.382049 18 C 5.603865 2.405558 3.562679 5.052251 5.334607 19 C 5.807698 3.582652 2.341821 4.867298 5.124408 20 C 5.119085 4.061769 1.350629 3.805146 4.063247 21 C 2.869024 4.863599 3.256400 2.400540 3.206586 22 C 1.742667 5.001798 4.671522 2.913127 3.869963 23 C 1.714717 5.983974 7.059585 4.523084 5.441083 24 C 2.543111 6.106095 6.639574 4.952185 5.916472 25 C 3.989784 7.096981 7.678185 6.408660 7.374820 26 C 4.706869 8.059290 9.024330 7.374209 8.331593 27 C 6.082051 9.111441 10.059322 8.708554 9.671150 28 C 6.767723 9.313746 9.930221 9.180096 10.146273 29 C 6.299608 8.505338 8.730542 8.433372 9.386106 30 C 4.982864 7.368953 7.522573 7.048311 8.000131 31 C 8.198843 10.559516 11.183000 10.608364 11.574142 32 H 7.360141 6.791796 5.438351 4.591508 3.647644 33 H 7.421966 7.288228 2.757647 4.939305 4.599969 34 H 3.023019 2.592364 4.481793 2.430638 2.781893 35 H 6.223101 2.674099 4.491862 6.022680 6.354206 36 H 3.735026 5.607347 3.045973 3.327529 4.058107 37 H 2.446597 6.580469 8.095874 5.294294 6.157840 38 H 4.434277 8.161883 9.376224 7.229177 8.159203 39 H 6.779644 9.923307 11.079812 9.500616 10.453332 40 H 7.123280 8.915254 8.858466 9.049717 9.981888 41 H 4.918319 6.873835 6.585809 6.600805 7.521226 42 H 5.276700 6.504894 2.261491 3.352534 3.523521 43 H 4.703527 6.975519 3.834476 2.600435 2.705150 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185725 6.622380 6.151580 0.000000 10 N 15.683302 14.239282 13.681906 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815104 15.415070 12 C 1.322300 2.200080 1.340816 7.197098 14.605371 13 C 3.609925 2.432665 1.452858 4.910620 12.367667 14 C 4.481509 2.872430 2.438883 3.779964 11.382647 15 C 4.929201 3.741266 3.288773 3.587634 10.943414 16 C 5.553471 4.228370 4.209004 3.992903 11.062832 17 C 6.158012 5.194188 5.153901 4.760822 11.236824 18 C 6.438730 5.870739 5.529482 5.005494 11.055097 19 C 5.688235 5.371770 4.760327 4.974404 11.293998 20 C 4.773304 4.274038 3.541520 4.482615 11.393639 21 C 5.782186 4.334902 3.762777 2.408298 9.953454 22 C 7.086908 5.395305 5.048078 1.301417 8.877358 23 C 9.194622 7.255797 7.183831 2.306760 7.768979 24 C 9.303111 7.567959 7.258053 1.376907 6.866136 25 C 10.630403 8.981431 8.587103 2.459074 5.390406 26 C 11.808284 10.040072 9.744796 3.736849 4.831879 27 C 13.042188 11.342392 10.981888 4.876311 3.509264 28 C 13.216851 11.692507 11.194045 5.074426 2.595253 29 C 12.183988 10.806024 10.209677 4.228680 3.510613 30 C 10.857530 9.432644 8.869850 2.845150 4.833406 31 C 14.575509 13.098797 12.564714 6.476459 1.159755 32 H 2.150321 2.100299 3.131170 8.566745 16.166477 33 H 2.149884 3.228152 2.129233 7.344506 14.527644 34 H 5.853167 4.203154 4.460196 4.106183 11.182404 35 H 7.479593 6.953188 6.611652 5.421607 10.748929 36 H 6.033208 4.881981 4.038735 2.569375 9.724372 37 H 10.054819 8.033806 8.076883 3.349518 7.731844 38 H 11.850955 9.952669 9.787214 4.090811 5.633324 39 H 13.952021 12.179341 11.880539 5.838953 3.490691 40 H 12.500480 11.281367 10.589207 4.861725 3.493137 41 H 10.081103 8.808337 8.150727 2.477877 5.650070 42 H 3.933009 3.307388 2.068200 4.962128 12.158534 43 H 4.154899 2.792874 2.084977 5.128211 12.475172 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537594 0.000000 14 C 4.057798 3.615138 1.517752 0.000000 15 C 4.665097 4.126069 2.690411 1.569579 0.000000 16 C 5.054297 5.045591 3.894908 2.590701 1.480373 17 C 5.791971 5.752469 4.993718 3.828183 2.452384 18 C 6.371291 5.898867 5.311695 4.372465 2.813407 19 C 5.845593 4.983812 4.515361 3.891368 2.431951 20 C 4.893529 3.915286 3.184487 2.685755 1.470507 21 C 5.480901 4.795787 2.598841 1.469956 1.583599 22 C 6.613134 6.179067 3.885574 2.621546 2.680587 23 C 8.507384 8.409093 6.088380 4.795003 4.887527 24 C 8.799005 8.383112 6.045433 4.836615 4.720246 25 C 10.198401 9.654517 7.327704 6.190903 5.948883 26 C 11.285719 10.871158 8.492756 7.334803 7.188461 27 C 12.577077 12.064228 9.701458 8.585638 8.356058 28 C 12.885306 12.174717 9.894689 8.853112 8.478037 29 C 11.953525 11.108867 8.921394 7.939126 7.463998 30 C 10.589488 9.805573 7.594205 6.569974 6.133711 31 C 14.281626 13.511531 11.255692 10.248151 9.833372 32 H 1.080193 3.135937 4.463112 4.874476 5.434455 33 H 3.149947 1.079563 2.877023 4.063627 4.431876 34 H 5.117907 5.456171 4.160513 2.759675 2.220106 35 H 7.433576 6.950162 6.347366 5.370240 3.804051 36 H 5.954824 4.895083 2.757280 2.179012 2.211790 37 H 9.280659 9.332881 7.031754 5.736357 5.864530 38 H 11.217905 10.982645 8.579406 7.389061 7.384393 39 H 13.429644 12.999792 10.607460 9.477842 9.305292 40 H 12.378377 11.390151 9.314884 8.419285 7.845148 41 H 9.912726 9.000461 6.897925 5.947635 5.404928 42 H 4.145197 2.666202 1.086450 2.176199 2.903680 43 H 3.903795 3.175365 1.093047 2.120813 3.559837 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770737 2.379689 1.349506 0.000000 20 C 2.440750 2.731049 2.351351 1.335196 0.000000 21 C 2.639740 3.731216 4.051693 3.634813 2.644962 22 C 3.101255 4.133197 4.636635 4.574370 3.861517 23 C 4.748694 5.587756 6.304144 6.610863 6.126784 24 C 4.820644 5.534860 5.942109 6.128664 5.730812 25 C 6.058002 6.586251 6.798721 7.010603 6.774665 26 C 7.172814 7.701432 8.023880 8.331849 8.101841 27 C 8.361988 8.778786 8.965499 9.276406 9.148174 28 C 8.594962 8.893833 8.852428 9.085158 9.063494 29 C 7.698866 7.957352 7.767046 7.897557 7.906170 30 C 6.390329 6.753688 6.664079 6.770741 6.674866 31 C 9.951942 10.174610 10.047538 10.284527 10.336657 32 H 5.584021 6.248854 6.956075 6.584453 5.737110 33 H 5.523348 6.140106 6.039551 4.948728 3.931269 34 H 1.082030 2.111658 3.398283 3.852580 3.429414 35 H 3.306666 2.186945 1.088400 2.159651 3.326932 36 H 3.479177 4.384193 4.366766 3.691868 2.712014 37 H 5.576887 6.360753 7.164769 7.577328 7.136771 38 H 7.271088 7.890340 8.394370 8.754724 8.444498 39 H 9.246360 9.673072 9.931055 10.292303 10.156043 40 H 8.159648 8.315374 7.938383 7.993867 8.096972 41 H 5.799247 6.123898 5.879717 5.861539 5.785089 42 H 4.303935 5.246192 5.267686 4.263372 2.959876 43 H 4.681596 5.881397 6.294673 5.548316 4.218426 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863529 3.588525 2.540012 1.475885 0.000000 26 C 6.093397 4.721550 3.030111 2.508630 1.400381 27 C 7.278539 5.973941 4.411368 3.779826 2.421907 28 C 7.449887 6.309357 5.210816 4.270904 2.795154 29 C 6.489518 5.520477 4.950542 3.764978 2.421746 30 C 5.130016 4.135593 3.768225 2.485830 1.399849 31 C 8.828072 7.727499 6.622267 5.706386 4.230651 32 H 6.306788 7.326940 9.050523 9.462729 10.891034 33 H 5.012064 6.463523 8.798368 8.610851 9.787085 34 H 2.964114 3.082742 4.318848 4.694271 6.024156 35 H 4.879217 5.269291 6.686505 6.235675 6.900239 36 H 1.085153 2.128071 4.478493 3.909073 4.945365 37 H 4.932031 3.482941 1.080072 2.210753 2.943493 38 H 6.288640 4.841099 2.739093 2.738035 2.162194 39 H 8.220135 6.866032 5.073353 4.653929 3.404737 40 H 6.950214 6.156213 5.889924 4.632596 3.404626 41 H 4.479534 3.740982 4.033409 2.677372 2.146821 42 H 2.758505 4.154251 6.488571 6.216921 7.366913 43 H 3.075851 4.110075 6.089249 6.142215 7.426988 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399594 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920403 13.238153 13.615092 12.733358 11.359462 33 H 11.057735 12.182147 12.177348 11.042183 9.794317 34 H 6.994796 8.256990 8.663628 7.911356 6.584103 35 H 8.078903 8.898956 8.693294 7.617721 6.647580 36 H 6.249344 7.317693 7.317610 6.245703 4.958542 37 H 2.924276 4.254501 5.284140 5.303615 4.303890 38 H 1.084380 2.131482 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406544 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147741 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609831 9.729631 9.773434 8.703610 7.437224 43 H 8.496273 9.720362 9.999804 9.115082 7.800395 31 32 33 34 35 31 C 0.000000 32 H 15.024427 0.000000 33 H 13.466150 4.165297 0.000000 34 H 10.051988 5.513835 6.078163 0.000000 35 H 9.798606 7.985749 7.036726 4.190486 0.000000 36 H 8.635289 6.878196 4.878366 3.973542 5.126660 37 H 6.624226 9.745078 9.776395 5.020607 7.487427 38 H 4.583604 11.783123 11.263374 6.933106 8.520569 39 H 2.674758 14.053465 13.154431 9.060967 9.851998 40 H 2.675944 13.200022 11.229094 8.495015 7.712246 41 H 4.597454 10.727465 8.922324 6.146854 5.894642 42 H 11.080946 5.194392 2.573180 4.780665 6.249060 43 H 11.362336 4.810604 3.530634 4.759364 7.313358 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588351 2.281585 0.000000 39 H 8.308005 4.708996 2.455021 0.000000 40 H 6.575922 6.321259 4.955649 4.301348 0.000000 41 H 4.178241 4.774439 4.294951 4.954973 2.477011 42 H 2.494208 7.495645 8.824411 10.685718 8.980895 43 H 3.216666 6.968737 8.502615 10.572977 9.570392 41 42 43 41 H 0.000000 42 H 6.641608 0.000000 43 H 7.199639 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248738 0.0642516 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8909394832 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8568223968 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000010 0.000005 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2287. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1805 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2287. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2495 1742. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 4 cycles NFock= 4 Conv=0.99D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001675 -0.000000285 0.000000206 2 9 -0.000000103 -0.000002284 -0.000000048 3 9 -0.000001365 0.000001019 -0.000000043 4 8 0.000001313 0.000000572 0.000000031 5 1 0.000001481 0.000000490 0.000000127 6 7 0.000000278 0.000001703 0.000000099 7 7 0.000001266 0.000001256 0.000000100 8 7 0.000000275 0.000001774 0.000000084 9 7 -0.000000198 0.000000130 -0.000000116 10 7 -0.000001468 -0.000001368 -0.000000103 11 6 0.000000917 0.000001275 0.000000054 12 6 0.000000142 0.000002087 0.000000252 13 6 0.000000312 0.000001748 0.000000230 14 6 0.000000518 0.000000983 0.000000134 15 6 -0.000000146 0.000000087 0.000000134 16 6 0.000000014 -0.000000705 -0.000000151 17 6 -0.000000558 -0.000001307 -0.000000250 18 6 -0.000001442 -0.000001299 -0.000000037 19 6 -0.000001748 -0.000000549 -0.000000095 20 6 -0.000001056 0.000000292 -0.000000220 21 6 0.000000152 0.000000506 -0.000000052 22 6 0.000000547 0.000000104 -0.000000017 23 6 0.000001215 -0.000000667 0.000000052 24 6 0.000000542 -0.000000536 0.000000025 25 6 0.000000058 -0.000000616 -0.000000047 26 6 0.000000568 -0.000000996 0.000000059 27 6 0.000000160 -0.000001010 0.000000035 28 6 -0.000000732 -0.000001043 -0.000000100 29 6 -0.000001284 -0.000000756 -0.000000009 30 6 -0.000000860 -0.000000474 -0.000000062 31 6 -0.000001060 -0.000001366 -0.000000380 32 1 0.000001501 0.000001049 0.000000159 33 1 -0.000000645 0.000002320 0.000000083 34 1 0.000000774 -0.000001058 0.000000038 35 1 -0.000001767 -0.000001855 -0.000000129 36 1 -0.000000410 0.000000968 0.000000019 37 1 0.000001814 -0.000001018 0.000000077 38 1 0.000001321 -0.000001071 0.000000029 39 1 0.000000635 -0.000001395 -0.000000066 40 1 -0.000001940 -0.000000657 -0.000000185 41 1 -0.000001226 -0.000000278 -0.000000082 42 1 -0.000000329 0.000001986 0.000000094 43 1 0.000000859 0.000002243 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002320 RMS 0.000000920 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 0.000000068 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= -6.82D-12 DEPred=-4.61D-11 R= 1.48D-01 Trust test= 1.48D-01 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-1.04919547D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45392 0.54608 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002545 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 -0.00000 0.00000 -0.00000 3.29316 R2 3.24034 0.00000 0.00000 0.00000 0.00000 3.24034 R3 2.53644 -0.00000 -0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 -0.00000 -0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 0.00000 -0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 0.00000 0.00000 -0.00000 0.00000 2.55982 R8 2.49879 0.00000 0.00000 -0.00000 0.00000 2.49879 R9 2.55997 0.00000 -0.00000 0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 0.00000 -0.00000 0.00000 2.49655 R11 2.53378 -0.00000 -0.00000 0.00000 -0.00000 2.53378 R12 2.74550 -0.00000 -0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 0.00000 -0.00000 0.00000 -0.00000 2.45932 R14 2.60198 0.00000 0.00000 -0.00000 0.00000 2.60198 R15 2.19162 0.00000 0.00000 -0.00000 0.00000 2.19162 R16 2.04127 0.00000 -0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 -0.00000 -0.00000 0.00000 -0.00000 2.86814 R19 2.05309 -0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 0.00000 -0.00000 -0.00000 -0.00000 2.96607 R22 2.77781 -0.00000 0.00000 0.00000 0.00000 2.77781 R23 2.79750 0.00000 0.00000 0.00000 0.00000 2.79750 R24 2.77886 0.00000 0.00000 0.00000 0.00000 2.77886 R25 2.99257 -0.00000 -0.00000 0.00000 -0.00000 2.99257 R26 2.54414 0.00000 -0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R28 2.73954 -0.00000 0.00000 0.00000 0.00000 2.73954 R29 2.55020 -0.00000 -0.00000 -0.00000 -0.00000 2.55020 R30 2.05678 -0.00000 -0.00000 -0.00000 -0.00000 2.05678 R31 2.52316 -0.00000 -0.00000 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0.00000 0.00002 3.09160 D55 -2.50841 0.00000 0.00001 0.00000 0.00001 -2.50839 D56 0.51818 0.00000 0.00001 0.00000 0.00001 0.51819 D57 1.22656 0.00000 0.00002 0.00000 0.00002 1.22659 D58 -2.03003 0.00000 0.00002 0.00000 0.00002 -2.03001 D59 -0.22250 0.00000 0.00000 0.00000 0.00001 -0.22249 D60 -2.56455 0.00000 0.00000 0.00000 0.00001 -2.56454 D61 2.28300 -0.00000 -0.00000 -0.00000 -0.00000 2.28300 D62 -0.05905 0.00000 -0.00000 -0.00000 -0.00000 -0.05905 D63 3.13256 0.00000 0.00000 0.00000 0.00000 3.13256 D64 -0.20338 -0.00000 0.00000 0.00000 0.00000 -0.20337 D65 -0.02615 -0.00000 -0.00000 0.00000 -0.00000 -0.02615 D66 2.92110 -0.00000 -0.00000 0.00000 -0.00000 2.92110 D67 -2.83580 -0.00000 0.00000 0.00000 0.00000 -2.83580 D68 0.48864 -0.00000 0.00000 0.00000 0.00000 0.48865 D69 0.49638 0.00000 0.00000 0.00000 0.00000 0.49638 D70 -2.46235 0.00000 0.00000 0.00000 0.00001 -2.46235 D71 -0.26149 -0.00000 -0.00000 -0.00000 -0.00000 -0.26149 D72 2.68491 -0.00000 -0.00000 -0.00000 -0.00000 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0.00091 0.00000 -0.00000 0.00000 -0.00000 0.00091 D110 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D111 -3.13895 0.00000 -0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 -0.00000 0.00000 0.00163 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 0.000025 0.000004 NO Predicted change in Energy=-3.963094D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695247 5.257338 7.294678 2 9 0 -1.100810 8.022637 3.890942 3 9 0 3.912781 9.708390 3.997490 4 8 0 3.114902 5.640137 4.848039 5 1 0 3.295276 5.419606 3.912560 6 7 0 5.250509 7.453939 0.932567 7 7 0 4.383852 6.031064 2.448339 8 7 0 4.972037 7.081509 3.069434 9 7 0 2.056576 7.510318 8.469265 10 7 0 -0.504539 9.396253 15.391923 11 6 0 4.574717 6.304204 1.169937 12 6 0 5.477670 7.916558 2.150295 13 6 0 4.954535 7.172643 4.519324 14 6 0 3.552124 6.930103 5.046573 15 6 0 2.440540 8.033171 4.940776 16 6 0 1.079868 7.561366 4.598025 17 6 0 0.133636 8.438799 4.214242 18 6 0 0.374053 9.858600 4.381583 19 6 0 1.662484 10.257967 4.341376 20 6 0 2.679061 9.399449 4.452123 21 6 0 3.098828 7.552786 6.298595 22 6 0 2.318425 6.883490 7.359217 23 6 0 1.041546 5.476958 8.864613 24 6 0 1.332554 6.725922 9.338971 25 6 0 0.939174 7.282750 10.647951 26 6 0 0.403051 6.470690 11.655025 27 6 0 0.027907 7.009341 12.875163 28 6 0 0.191250 8.379794 13.107624 29 6 0 0.732473 9.200507 12.112306 30 6 0 1.102105 8.651016 10.894687 31 6 0 -0.193556 8.942229 14.371049 32 1 0 4.213593 5.649991 0.389929 33 1 0 5.989131 8.831505 2.408626 34 1 0 0.850602 6.506685 4.674674 35 1 0 -0.454852 10.488566 4.698872 36 1 0 3.738262 8.328418 6.707345 37 1 0 0.478253 4.686902 9.339028 38 1 0 0.285160 5.404502 11.496203 39 1 0 -0.385013 6.373621 13.649991 40 1 0 0.859582 10.261539 12.294754 41 1 0 1.521824 9.280143 10.119006 42 1 0 5.338632 8.148615 4.802737 43 1 0 5.601548 6.395973 4.935146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200984 0.000000 3 F 5.966638 5.290483 0.000000 4 O 2.854470 4.936048 4.232107 0.000000 5 H 3.745016 5.108993 4.333843 0.977900 0.000000 6 N 7.611925 7.029556 4.033091 4.814729 4.103877 7 N 5.595914 6.010739 4.018023 2.742557 1.924272 8 N 5.649570 6.200005 2.980574 2.947870 2.506853 9 N 2.566346 5.585034 5.317310 4.210809 5.164205 10 N 9.356017 11.598057 12.224698 11.763599 12.729025 11 C 6.848338 6.524453 4.474562 4.012540 3.153010 12 C 6.916853 6.805696 3.011922 4.247657 3.755422 13 C 4.689770 6.146914 2.790623 2.416791 2.488864 14 C 3.361564 4.917206 2.991576 1.376442 1.906189 15 C 3.715045 3.693700 2.421496 2.487966 2.935731 16 C 3.599885 2.338395 3.604962 2.809803 3.156743 17 C 4.695680 1.342226 3.992590 4.137893 4.382066 18 C 5.603863 2.405558 3.562679 5.052253 5.334621 19 C 5.807698 3.582651 2.341821 4.867297 5.124415 20 C 5.119091 4.061769 1.350629 3.805146 4.063250 21 C 2.869024 4.863591 3.256414 2.400541 3.206588 22 C 1.742666 5.001775 4.671535 2.913129 3.869966 23 C 1.714717 5.983944 7.059596 4.523085 5.441085 24 C 2.543111 6.106042 6.639586 4.952188 5.916474 25 C 3.989784 7.096910 7.678196 6.408662 7.374822 26 C 4.706869 8.059226 9.024341 7.374213 8.331596 27 C 6.082051 9.111366 10.059333 8.708557 9.671152 28 C 6.767723 9.313657 9.930231 9.180099 10.146274 29 C 6.299608 8.505242 8.730552 8.433373 9.386107 30 C 4.982864 7.368863 7.522584 7.048312 8.000131 31 C 8.198843 10.559422 11.183010 10.608366 11.574143 32 H 7.360149 6.791864 5.438345 4.591510 3.647645 33 H 7.421968 7.288264 2.757653 4.939307 4.599970 34 H 3.023031 2.592365 4.481789 2.430641 2.781903 35 H 6.223093 2.674101 4.491862 6.022679 6.354219 36 H 3.735023 5.607338 3.045996 3.327529 4.058108 37 H 2.446597 6.580442 8.095884 5.294295 6.157842 38 H 4.434277 8.161834 9.376235 7.229180 8.159207 39 H 6.779644 9.923239 11.079823 9.500619 10.453336 40 H 7.123280 8.915149 8.858475 9.049718 9.981888 41 H 4.918318 6.873740 6.585819 6.600805 7.521225 42 H 5.276695 6.504895 2.261498 3.352535 3.523522 43 H 4.703517 6.975529 3.834481 2.600439 2.705155 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185732 6.622383 6.151583 0.000000 10 N 15.683308 14.239285 13.681910 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815110 15.415074 12 C 1.322300 2.200081 1.340816 7.197104 14.605377 13 C 3.609925 2.432666 1.452857 4.910623 12.367673 14 C 4.481514 2.872432 2.438884 3.779965 11.382648 15 C 4.929216 3.741274 3.288778 3.587623 10.943398 16 C 5.553501 4.228391 4.209018 3.992877 11.062793 17 C 6.158062 5.194221 5.153925 4.760778 11.236750 18 C 6.438783 5.870771 5.529505 5.005443 11.055012 19 C 5.688275 5.371792 4.760343 4.974370 11.293942 20 C 4.773324 4.274047 3.541527 4.482604 11.393619 21 C 5.782194 4.334904 3.762778 2.408298 9.953454 22 C 7.086915 5.395307 5.048080 1.301417 8.877357 23 C 9.194628 7.255799 7.183832 2.306760 7.768979 24 C 9.303118 7.567962 7.258055 1.376907 6.866136 25 C 10.630409 8.981434 8.587107 2.459074 5.390406 26 C 11.808291 10.040075 9.744799 3.736848 4.831879 27 C 13.042194 11.342395 10.981892 4.876311 3.509264 28 C 13.216857 11.692510 11.194049 5.074426 2.595252 29 C 12.183994 10.806026 10.209682 4.228680 3.510613 30 C 10.857536 9.432646 8.869855 2.845150 4.833406 31 C 14.575515 13.098800 12.564718 6.476458 1.159755 32 H 2.150321 2.100299 3.131170 8.566750 16.166480 33 H 2.149884 3.228152 2.129233 7.344513 14.527653 34 H 5.853190 4.203170 4.460206 4.106164 11.182372 35 H 7.479650 6.953221 6.611674 5.421541 10.748812 36 H 6.033213 4.881982 4.038735 2.569380 9.724378 37 H 10.054825 8.033808 8.076883 3.349518 7.731844 38 H 11.850962 9.952673 9.787217 4.090810 5.633324 39 H 13.952028 12.179344 11.880542 5.838952 3.490691 40 H 12.500486 11.281369 10.589212 4.861726 3.493137 41 H 10.081109 8.808339 8.150732 2.477878 5.650070 42 H 3.933008 3.307388 2.068199 4.962131 12.158541 43 H 4.154896 2.792875 2.084976 5.128215 12.475183 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537594 0.000000 14 C 4.057802 3.615142 1.517752 0.000000 15 C 4.665111 4.126081 2.690409 1.569577 0.000000 16 C 5.054327 5.045613 3.894913 2.590703 1.480374 17 C 5.792019 5.752505 4.993725 3.828185 2.452385 18 C 6.371340 5.898905 5.311699 4.372464 2.813406 19 C 5.845628 4.983842 4.515361 3.891365 2.431948 20 C 4.893547 3.915302 3.184487 2.685755 1.470507 21 C 5.480907 4.795792 2.598838 1.469956 1.583599 22 C 6.613140 6.179072 3.885573 2.621547 2.680585 23 C 8.507390 8.409097 6.088379 4.795004 4.887526 24 C 8.799010 8.383118 6.045436 4.836616 4.720238 25 C 10.198406 9.654523 7.327708 6.190905 5.948872 26 C 11.285725 10.871163 8.492759 7.334804 7.188452 27 C 12.577083 12.064234 9.701462 8.585639 8.356047 28 C 12.885311 12.174723 9.894695 8.853113 8.478022 29 C 11.953529 11.108874 8.921402 7.939128 7.463981 30 C 10.589492 9.805580 7.594212 6.569975 6.133694 31 C 14.281630 13.511537 11.255698 10.248152 9.833356 32 H 1.080193 3.135937 4.463112 4.874481 5.434470 33 H 3.149947 1.079563 2.877022 4.063631 4.431886 34 H 5.117931 5.456188 4.160516 2.759676 2.220106 35 H 7.433629 6.950201 6.347366 5.370235 3.804048 36 H 5.954829 4.895087 2.757275 2.179012 2.211791 37 H 9.280665 9.332884 7.031753 5.736358 5.864529 38 H 11.217911 10.982649 8.579407 7.389062 7.384388 39 H 13.429650 12.999797 10.607464 9.477844 9.305283 40 H 12.378380 11.390159 9.314892 8.419286 7.845129 41 H 9.912729 9.000469 6.897934 5.947636 5.404909 42 H 4.145197 2.666202 1.086450 2.176198 2.903674 43 H 3.903793 3.175361 1.093047 2.120813 3.559834 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770734 2.379688 1.349505 0.000000 20 C 2.440749 2.731049 2.351352 1.335196 0.000000 21 C 2.639737 3.731208 4.051680 3.634804 2.644963 22 C 3.101245 4.133178 4.636611 4.574354 3.861516 23 C 4.748684 5.587733 6.304118 6.610847 6.126783 24 C 4.820620 5.534817 5.942061 6.128634 5.730804 25 C 6.057971 6.586194 6.798656 7.010562 6.774652 26 C 7.172788 7.701382 8.023823 8.331812 8.101830 27 C 8.361959 8.778729 8.965433 9.276364 9.148160 28 C 8.594925 8.893765 8.852348 9.085106 9.063476 29 C 7.698824 7.957275 7.766958 7.897499 7.906149 30 C 6.390288 6.753616 6.663996 6.770687 6.674847 31 C 9.951903 10.174538 10.047454 10.284473 10.336637 32 H 5.584054 6.248909 6.956131 6.584492 5.737129 33 H 5.523367 6.140137 6.039584 4.948757 3.931285 34 H 1.082030 2.111658 3.398284 3.852578 3.429413 35 H 3.306666 2.186946 1.088400 2.159651 3.326932 36 H 3.479175 4.384185 4.366752 3.691859 2.712018 37 H 5.576880 6.360733 7.164745 7.577314 7.136771 38 H 7.271071 7.890303 8.394326 8.754696 8.444491 39 H 9.246334 9.673020 9.930994 10.292264 10.156031 40 H 8.159601 8.315291 7.938285 7.993803 8.096948 41 H 5.799202 6.123819 5.879626 5.861478 5.785066 42 H 4.303934 5.246191 5.267681 4.263366 2.959870 43 H 4.681601 5.881403 6.294674 5.548314 4.218425 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863529 3.588525 2.540012 1.475885 0.000000 26 C 6.093397 4.721549 3.030111 2.508630 1.400381 27 C 7.278539 5.973941 4.411368 3.779826 2.421907 28 C 7.449887 6.309356 5.210816 4.270903 2.795154 29 C 6.489519 5.520477 4.950541 3.764978 2.421746 30 C 5.130017 4.135593 3.768224 2.485830 1.399849 31 C 8.828072 7.727499 6.622267 5.706386 4.230651 32 H 6.306795 7.326947 9.050530 9.462735 10.891039 33 H 5.012069 6.463528 8.798372 8.610857 9.787092 34 H 2.964113 3.082736 4.318842 4.694253 6.024132 35 H 4.879197 5.269258 6.686467 6.235610 6.900153 36 H 1.085153 2.128072 4.478494 3.909076 4.945370 37 H 4.932031 3.482942 1.080072 2.210753 2.943493 38 H 6.288639 4.841098 2.739094 2.738035 2.162194 39 H 8.220134 6.866031 5.073354 4.653929 3.404737 40 H 6.950215 6.156213 5.889923 4.632596 3.404626 41 H 4.479536 3.740982 4.033408 2.677372 2.146821 42 H 2.758501 4.154249 6.488570 6.216923 7.366918 43 H 3.075844 4.110072 6.089246 6.142219 7.426995 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920409 13.238159 13.615095 12.733361 11.359465 33 H 11.057740 12.182153 12.177356 11.042193 9.794326 34 H 6.994776 8.256967 8.663598 7.911322 6.584070 35 H 8.078824 8.898865 8.693186 7.617601 6.647469 36 H 6.249346 7.317696 7.317616 6.245712 4.958551 37 H 2.924276 4.254501 5.284140 5.303615 4.303889 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406544 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147741 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609834 9.729635 9.773440 8.703619 7.437233 43 H 8.496277 9.720368 9.999814 9.115094 7.800407 31 32 33 34 35 31 C 0.000000 32 H 15.024430 0.000000 33 H 13.466159 4.165298 0.000000 34 H 10.051957 5.513861 6.078177 0.000000 35 H 9.798492 7.985811 7.036760 4.190486 0.000000 36 H 8.635295 6.878201 4.878370 3.973543 5.126638 37 H 6.624226 9.745085 9.776399 5.020603 7.487392 38 H 4.583604 11.783131 11.263378 6.933094 8.520507 39 H 2.674758 14.053472 13.154436 9.060948 9.851913 40 H 2.675944 13.200024 11.229105 8.494977 7.712114 41 H 4.597454 10.727467 8.922335 6.146817 5.894522 42 H 11.080953 5.194392 2.573179 4.780664 6.249050 43 H 11.362347 4.810603 3.530628 4.759369 7.313353 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588350 2.281586 0.000000 39 H 8.308006 4.708997 2.455021 0.000000 40 H 6.575933 6.321258 4.955649 4.301348 0.000000 41 H 4.178254 4.774438 4.294951 4.954973 2.477011 42 H 2.494203 7.495644 8.824411 10.685721 8.980905 43 H 3.216655 6.968734 8.502616 10.572982 9.570406 41 42 43 41 H 0.000000 42 H 6.641618 0.000000 43 H 7.199652 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248743 0.0642518 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8913171721 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8572000815 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000005 -0.000004 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1103. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2900 952. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1103. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1198 249. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 3 cycles NFock= 3 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 0.000001501 -0.000000233 0.000000047 2 9 -0.000000344 -0.000002324 -0.000000215 3 9 -0.000001265 0.000001085 0.000000020 4 8 0.000001381 0.000000538 0.000000085 5 1 0.000001524 0.000000602 0.000000154 6 7 0.000000248 0.000001770 0.000000112 7 7 0.000001238 0.000001267 0.000000112 8 7 0.000000409 0.000001693 0.000000124 9 7 0.000000075 -0.000000046 -0.000000070 10 7 -0.000001476 -0.000001362 -0.000000036 11 6 0.000000985 0.000001314 0.000000115 12 6 -0.000000017 0.000002018 0.000000132 13 6 0.000000409 0.000001749 0.000000090 14 6 0.000000486 0.000000862 0.000000084 15 6 -0.000000550 0.000000092 -0.000000035 16 6 0.000000199 -0.000000795 0.000000059 17 6 -0.000000170 -0.000001512 -0.000000001 18 6 -0.000001609 -0.000001395 -0.000000204 19 6 -0.000001634 -0.000000178 -0.000000248 20 6 -0.000000991 -0.000000039 0.000000085 21 6 0.000000018 0.000000562 0.000000033 22 6 0.000000449 0.000000159 0.000000055 23 6 0.000001266 -0.000000693 0.000000038 24 6 0.000000535 -0.000000407 0.000000009 25 6 0.000000063 -0.000000666 -0.000000012 26 6 0.000000531 -0.000000972 0.000000031 27 6 0.000000173 -0.000000953 -0.000000005 28 6 -0.000000750 -0.000000945 0.000000061 29 6 -0.000001271 -0.000000835 0.000000082 30 6 -0.000000818 -0.000000473 -0.000000044 31 6 -0.000001001 -0.000001442 -0.000000608 32 1 0.000001488 0.000001073 0.000000145 33 1 -0.000000682 0.000002336 0.000000075 34 1 0.000000797 -0.000000816 0.000000023 35 1 -0.000001843 -0.000001781 -0.000000276 36 1 -0.000000461 0.000001003 0.000000004 37 1 0.000001812 -0.000001022 0.000000076 38 1 0.000001251 -0.000001048 0.000000005 39 1 0.000000572 -0.000001393 -0.000000082 40 1 -0.000001885 -0.000000680 -0.000000172 41 1 -0.000001186 -0.000000291 -0.000000095 42 1 -0.000000307 0.000001997 0.000000096 43 1 0.000000849 0.000002182 0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002336 RMS 0.000000917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000404 RMS 0.000000080 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= 1.27D-11 DEPred=-3.96D-11 R=-3.21D-01 Trust test=-3.21D-01 RLast= 8.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-1.51350397D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47502 0.52498 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001465 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 0.00000 -0.00000 -0.00000 3.29316 R2 3.24034 0.00000 -0.00000 0.00000 0.00000 3.24034 R3 2.53644 0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 0.00000 0.00000 -0.00000 0.00000 2.55232 R5 1.84796 -0.00000 0.00000 -0.00000 0.00000 1.84796 R6 2.60110 0.00000 -0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 0.00000 -0.00000 0.00000 0.00000 2.55982 R8 2.49879 0.00000 -0.00000 0.00000 0.00000 2.49879 R9 2.55997 0.00000 0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 -0.00000 0.00000 0.00000 2.49655 R11 2.53378 0.00000 0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 -0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 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0.00000 0.00000 2.52316 R32 2.79137 -0.00000 -0.00000 -0.00000 -0.00000 2.79137 R33 2.05064 -0.00000 0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04104 0.00000 -0.00000 0.00000 0.00000 2.04104 R36 2.78902 0.00000 0.00000 0.00000 0.00000 2.78902 R37 2.64634 -0.00000 -0.00000 0.00000 0.00000 2.64634 R38 2.64533 0.00000 -0.00000 0.00000 0.00000 2.64533 R39 2.61822 -0.00000 -0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 0.00000 -0.00000 0.00000 0.00000 2.04918 R41 2.64485 -0.00000 0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R44 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 0.00000 0.00000 -0.00000 0.00000 2.04723 A1 1.55370 0.00000 -0.00000 0.00000 0.00000 1.55370 A2 1.86579 0.00000 -0.00000 0.00000 0.00000 1.86579 A3 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-0.00186 D109 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D110 3.14149 0.00000 -0.00000 0.00000 0.00000 3.14149 D111 -3.13895 -0.00000 0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 -0.00000 0.00000 0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.759210D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695235 5.257343 7.294677 2 9 0 -1.100804 8.022618 3.890907 3 9 0 3.912782 9.708392 3.997505 4 8 0 3.114903 5.640137 4.848043 5 1 0 3.295276 5.419607 3.912565 6 7 0 5.250511 7.453947 0.932574 7 7 0 4.383852 6.031070 2.448343 8 7 0 4.972037 7.081514 3.069440 9 7 0 2.056571 7.510320 8.469267 10 7 0 -0.504514 9.396247 15.391938 11 6 0 4.574718 6.304212 1.169941 12 6 0 5.477671 7.916564 2.150302 13 6 0 4.954534 7.172646 4.519331 14 6 0 3.552123 6.930104 5.046578 15 6 0 2.440535 8.033170 4.940775 16 6 0 1.079868 7.561360 4.598017 17 6 0 0.133638 8.438787 4.214215 18 6 0 0.374049 9.858589 4.381547 19 6 0 1.662479 10.257962 4.341353 20 6 0 2.679057 9.399447 4.452119 21 6 0 3.098821 7.552788 6.298597 22 6 0 2.318417 6.883493 7.359218 23 6 0 1.041535 5.476962 8.864613 24 6 0 1.332547 6.725925 9.338972 25 6 0 0.939172 7.282752 10.647954 26 6 0 0.403041 6.470692 11.655025 27 6 0 0.027904 7.009341 12.875166 28 6 0 0.191261 8.379792 13.107633 29 6 0 0.732492 9.200504 12.112319 30 6 0 1.102117 8.651015 10.894697 31 6 0 -0.193537 8.942225 14.371061 32 1 0 4.213593 5.650001 0.389933 33 1 0 5.989133 8.831510 2.408636 34 1 0 0.850604 6.506679 4.674673 35 1 0 -0.454863 10.488556 4.698820 36 1 0 3.738253 8.328422 6.707346 37 1 0 0.478240 4.686908 9.339027 38 1 0 0.285139 5.404506 11.496198 39 1 0 -0.385022 6.373622 13.649991 40 1 0 0.859612 10.261534 12.294771 41 1 0 1.521841 9.280141 10.119018 42 1 0 5.338631 8.148617 4.802745 43 1 0 5.601547 6.395975 4.935151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200983 0.000000 3 F 5.966632 5.290486 0.000000 4 O 2.854471 4.936042 4.232106 0.000000 5 H 3.745016 5.108978 4.333844 0.977900 0.000000 6 N 7.611926 7.029532 4.033093 4.814730 4.103880 7 N 5.595915 6.010715 4.018022 2.742557 1.924273 8 N 5.649572 6.199990 2.980572 2.947871 2.506854 9 N 2.566346 5.585056 5.317302 4.210809 5.164205 10 N 9.356017 11.598109 12.224690 11.763599 12.729025 11 C 6.848339 6.524424 4.474563 4.012541 3.153011 12 C 6.916854 6.805680 3.011923 4.247658 3.755424 13 C 4.689772 6.146908 2.790619 2.416790 2.488864 14 C 3.361564 4.917203 2.991573 1.376441 1.906189 15 C 3.715043 3.693700 2.421495 2.487967 2.935730 16 C 3.599881 2.338395 3.604964 2.809801 3.156736 17 C 4.695680 1.342226 3.992592 4.137888 4.382054 18 C 5.603867 2.405558 3.562679 5.052251 5.334611 19 C 5.807701 3.582652 2.341821 4.867297 5.124409 20 C 5.119089 4.061769 1.350629 3.805145 4.063247 21 C 2.869024 4.863595 3.256406 2.400541 3.206587 22 C 1.742666 5.001786 4.671527 2.913129 3.869965 23 C 1.714717 5.983956 7.059589 4.523086 5.441086 24 C 2.543111 6.106065 6.639578 4.952188 5.916474 25 C 3.989784 7.096943 7.678188 6.408663 7.374822 26 C 4.706868 8.059253 9.024333 7.374213 8.331596 27 C 6.082051 9.111401 10.059324 8.708557 9.671152 28 C 6.767723 9.313702 9.930223 9.180098 10.146274 29 C 6.299608 8.505293 8.730544 8.433374 9.386107 30 C 4.982864 7.368909 7.522576 7.048313 8.000132 31 C 8.198842 10.559471 11.183002 10.608365 11.574143 32 H 7.360150 6.791830 5.438346 4.591510 3.647647 33 H 7.421969 7.288253 2.757654 4.939308 4.599972 34 H 3.023023 2.592364 4.481792 2.430639 2.781898 35 H 6.223100 2.674100 4.491862 6.022679 6.354210 36 H 3.735024 5.607345 3.045984 3.327529 4.058107 37 H 2.446597 6.580453 8.095878 5.294296 6.157843 38 H 4.434276 8.161851 9.376227 7.229180 8.159206 39 H 6.779643 9.923269 11.079815 9.500619 10.453335 40 H 7.123281 8.915207 8.858467 9.049718 9.981888 41 H 4.918319 6.873790 6.585812 6.600806 7.521226 42 H 5.276697 6.504894 2.261494 3.352535 3.523523 43 H 4.703522 6.975523 3.834477 2.600437 2.705154 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185730 6.622382 6.151581 0.000000 10 N 15.683305 14.239283 13.681906 7.618349 0.000000 11 C 1.354596 1.321116 2.090491 7.815108 15.415072 12 C 1.322300 2.200081 1.340816 7.197102 14.605373 13 C 3.609925 2.432665 1.452857 4.910622 12.367667 14 C 4.481513 2.872430 2.438884 3.779964 11.382646 15 C 4.929213 3.741269 3.288775 3.587626 10.943404 16 C 5.553492 4.228379 4.209011 3.992885 11.062812 17 C 6.158041 5.194200 5.153911 4.760797 11.236790 18 C 6.438758 5.870749 5.529491 5.005467 11.055059 19 C 5.688256 5.371776 4.760332 4.974386 11.293973 20 C 4.773316 4.274039 3.541521 4.482607 11.393628 21 C 5.782191 4.334902 3.762777 2.408298 9.953453 22 C 7.086913 5.395306 5.048079 1.301417 8.877357 23 C 9.194628 7.255800 7.183833 2.306760 7.768979 24 C 9.303117 7.567961 7.258055 1.376907 6.866135 25 C 10.630408 8.981433 8.587105 2.459074 5.390405 26 C 11.808290 10.040075 9.744798 3.736849 4.831878 27 C 13.042193 11.342394 10.981890 4.876311 3.509263 28 C 13.216855 11.692509 11.194046 5.074426 2.595252 29 C 12.183991 10.806024 10.209678 4.228680 3.510613 30 C 10.857534 9.432644 8.869851 2.845149 4.833406 31 C 14.575512 13.098797 12.564714 6.476458 1.159756 32 H 2.150321 2.100299 3.131170 8.566749 16.166479 33 H 2.149884 3.228152 2.129233 7.344510 14.527646 34 H 5.853187 4.203164 4.460204 4.106166 11.182384 35 H 7.479622 6.953199 6.611660 5.421574 10.748878 36 H 6.033210 4.881980 4.038733 2.569379 9.724374 37 H 10.054826 8.033809 8.076885 3.349518 7.731844 38 H 11.850961 9.952673 9.787217 4.090811 5.633324 39 H 13.952026 12.179344 11.880541 5.838952 3.490690 40 H 12.500482 11.281366 10.589207 4.861725 3.493136 41 H 10.081106 8.808337 8.150727 2.477877 5.650069 42 H 3.933009 3.307388 2.068199 4.962129 12.158533 43 H 4.154895 2.792875 2.084976 5.128216 12.475175 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537594 0.000000 14 C 4.057801 3.615142 1.517752 0.000000 15 C 4.665106 4.126079 2.690410 1.569578 0.000000 16 C 5.054315 5.045607 3.894910 2.590702 1.480373 17 C 5.791994 5.752490 4.993720 3.828183 2.452384 18 C 6.371313 5.898888 5.311696 4.372465 2.813407 19 C 5.845608 4.983828 4.515360 3.891367 2.431950 20 C 4.893536 3.915296 3.184487 2.685755 1.470507 21 C 5.480905 4.795790 2.598839 1.469956 1.583599 22 C 6.613138 6.179071 3.885573 2.621547 2.680585 23 C 8.507390 8.409097 6.088381 4.795004 4.887525 24 C 8.799009 8.383116 6.045435 4.836616 4.720240 25 C 10.198405 9.654521 7.327706 6.190904 5.948875 26 C 11.285724 10.871162 8.492759 7.334804 7.188454 27 C 12.577082 12.064232 9.701460 8.585638 8.356050 28 C 12.885309 12.174720 9.894690 8.853112 8.478027 29 C 11.953528 11.108870 8.921396 7.939127 7.463988 30 C 10.589490 9.805576 7.594207 6.569974 6.133700 31 C 14.281628 13.511533 11.255693 10.248150 9.833362 32 H 1.080193 3.135937 4.463112 4.874479 5.434464 33 H 3.149947 1.079563 2.877022 4.063631 4.431887 34 H 5.117925 5.456187 4.160515 2.759675 2.220105 35 H 7.433599 6.950183 6.347365 5.370238 3.804050 36 H 5.954826 4.895084 2.757276 2.179011 2.211791 37 H 9.280666 9.332885 7.031754 5.736358 5.864528 38 H 11.217911 10.982650 8.579408 7.389062 7.384388 39 H 13.429649 12.999796 10.607462 9.477843 9.305285 40 H 12.378378 11.390154 9.314885 8.419284 7.845138 41 H 9.912728 9.000464 6.897928 5.947635 5.404917 42 H 4.145197 2.666202 1.086450 2.176199 2.903677 43 H 3.903793 3.175361 1.093047 2.120813 3.559836 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770736 2.379689 1.349506 0.000000 20 C 2.440749 2.731049 2.351352 1.335196 0.000000 21 C 2.639738 3.731213 4.051689 3.634811 2.644963 22 C 3.101248 4.133188 4.636625 4.574364 3.861516 23 C 4.748686 5.587743 6.304131 6.610855 6.126783 24 C 4.820628 5.534836 5.942084 6.128649 5.730806 25 C 6.057983 6.586220 6.798688 7.010582 6.774657 26 C 7.172797 7.701404 8.023850 8.331830 8.101833 27 C 8.361970 8.778756 8.965466 9.276385 9.148165 28 C 8.594941 8.893800 8.852391 9.085134 9.063484 29 C 7.698844 7.957316 7.767006 7.897531 7.906159 30 C 6.390307 6.753653 6.664040 6.770716 6.674856 31 C 9.951921 10.174576 10.047500 10.284502 10.336646 32 H 5.584040 6.248880 6.956099 6.584468 5.737117 33 H 5.523364 6.140128 6.039573 4.948747 3.931282 34 H 1.082030 2.111658 3.398283 3.852579 3.429414 35 H 3.306666 2.186945 1.088400 2.159651 3.326932 36 H 3.479176 4.384191 4.366763 3.691868 2.712018 37 H 5.576881 6.360742 7.164757 7.577322 7.136770 38 H 7.271074 7.890316 8.394345 8.754708 8.444492 39 H 9.246343 9.673044 9.931024 10.292284 10.156035 40 H 8.159625 8.315337 7.938340 7.993839 8.096960 41 H 5.799224 6.123861 5.879676 5.861512 5.785077 42 H 4.303934 5.246191 5.267683 4.263369 2.959873 43 H 4.681598 5.881399 6.294673 5.548315 4.218425 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863529 3.588525 2.540012 1.475885 0.000000 26 C 6.093397 4.721549 3.030111 2.508630 1.400382 27 C 7.278539 5.973941 4.411368 3.779826 2.421907 28 C 7.449887 6.309356 5.210816 4.270903 2.795154 29 C 6.489518 5.520477 4.950542 3.764978 2.421746 30 C 5.130016 4.135593 3.768225 2.485830 1.399849 31 C 8.828071 7.727498 6.622267 5.706386 4.230650 32 H 6.306792 7.326946 9.050530 9.462734 10.891038 33 H 5.012068 6.463527 8.798372 8.610856 9.787090 34 H 2.964111 3.082734 4.318839 4.694255 6.024137 35 H 4.879210 5.269277 6.686487 6.235643 6.900197 36 H 1.085153 2.128071 4.478494 3.909075 4.945369 37 H 4.932031 3.482942 1.080072 2.210753 2.943494 38 H 6.288640 4.841098 2.739092 2.738035 2.162194 39 H 8.220134 6.866031 5.073353 4.653929 3.404737 40 H 6.950214 6.156213 5.889924 4.632596 3.404626 41 H 4.479535 3.740982 4.033410 2.677373 2.146821 42 H 2.758502 4.154249 6.488570 6.216921 7.366915 43 H 3.075847 4.110074 6.089250 6.142220 7.426994 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412595 2.787701 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454822 3.721374 32 H 11.920409 13.238158 13.615095 12.733361 11.359465 33 H 11.057739 12.182150 12.177352 11.042187 9.794322 34 H 6.994778 8.256972 8.663608 7.911335 6.584082 35 H 8.078863 8.898912 8.693244 7.617667 6.647529 36 H 6.249346 7.317695 7.317613 6.245707 4.958547 37 H 2.924275 4.254501 5.284141 5.303616 4.303891 38 H 1.084380 2.131482 3.384946 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609832 9.729632 9.773434 8.703611 7.437226 43 H 8.496278 9.720367 9.999809 9.115087 7.800401 31 32 33 34 35 31 C 0.000000 32 H 15.024429 0.000000 33 H 13.466153 4.165298 0.000000 34 H 10.051968 5.513855 6.078178 0.000000 35 H 9.798555 7.985776 7.036748 4.190485 0.000000 36 H 8.635291 6.878198 4.878367 3.973541 5.126654 37 H 6.624226 9.745086 9.776399 5.020600 7.487411 38 H 4.583603 11.783130 11.263378 6.933091 8.520535 39 H 2.674758 14.053471 13.154434 9.060950 9.851956 40 H 2.675944 13.200023 11.229097 8.494994 7.712189 41 H 4.597454 10.727467 8.922329 6.146832 5.894588 42 H 11.080946 5.194392 2.573180 4.780664 6.249055 43 H 11.362340 4.810603 3.530628 4.759366 7.313356 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588352 2.281584 0.000000 39 H 8.308006 4.708996 2.455021 0.000000 40 H 6.575927 6.321260 4.955649 4.301348 0.000000 41 H 4.178247 4.774440 4.294951 4.954973 2.477011 42 H 2.494202 7.495644 8.824412 10.685718 8.980895 43 H 3.216658 6.968737 8.502620 10.572982 9.570397 41 42 43 41 H 0.000000 42 H 6.641610 0.000000 43 H 7.199645 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248740 0.0642517 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8911675626 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8570504747 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 2355 1845. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2504 1730. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 4 cycles NFock= 4 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 0.000001519 -0.000000333 0.000000104 2 9 -0.000000058 -0.000002243 -0.000000076 3 9 -0.000001319 0.000001016 -0.000000063 4 8 0.000001315 0.000000514 0.000000124 5 1 0.000001550 0.000000631 0.000000148 6 7 0.000000281 0.000001760 0.000000067 7 7 0.000001194 0.000001306 0.000000117 8 7 0.000000437 0.000001685 0.000000162 9 7 -0.000000020 0.000000051 0.000000071 10 7 -0.000001469 -0.000001387 -0.000000173 11 6 0.000001017 0.000001318 0.000000130 12 6 -0.000000049 0.000001968 0.000000127 13 6 0.000000326 0.000001736 0.000000091 14 6 0.000000533 0.000000850 -0.000000031 15 6 -0.000000046 0.000000027 0.000000005 16 6 0.000000035 -0.000000796 -0.000000066 17 6 -0.000000732 -0.000001387 -0.000000151 18 6 -0.000001328 -0.000001216 -0.000000092 19 6 -0.000001676 -0.000000639 -0.000000078 20 6 -0.000001163 0.000000483 -0.000000143 21 6 0.000000019 0.000000562 0.000000060 22 6 0.000000435 0.000000085 -0.000000007 23 6 0.000001385 -0.000000640 0.000000049 24 6 0.000000430 -0.000000489 0.000000014 25 6 0.000000130 -0.000000626 -0.000000041 26 6 0.000000591 -0.000000972 -0.000000018 27 6 0.000000207 -0.000001162 -0.000000033 28 6 -0.000000730 -0.000001033 -0.000000086 29 6 -0.000001250 -0.000000716 -0.000000130 30 6 -0.000000815 -0.000000548 -0.000000092 31 6 -0.000001155 -0.000001240 -0.000000085 32 1 0.000001490 0.000001078 0.000000142 33 1 -0.000000668 0.000002347 0.000000078 34 1 0.000000775 -0.000001038 -0.000000020 35 1 -0.000001815 -0.000001836 -0.000000175 36 1 -0.000000467 0.000001055 0.000000036 37 1 0.000001849 -0.000000999 0.000000050 38 1 0.000001285 -0.000001039 0.000000034 39 1 0.000000580 -0.000001399 -0.000000033 40 1 -0.000001948 -0.000000625 -0.000000164 41 1 -0.000001235 -0.000000286 -0.000000104 42 1 -0.000000299 0.000002002 0.000000086 43 1 0.000000860 0.000002175 0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002347 RMS 0.000000917 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 0.000000043 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= -3.59D-11 DEPred=-2.76D-11 R= 1.30D+00 Trust test= 1.30D+00 RLast= 4.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-4.56740203D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61369 0.38631 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000569 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24034 -0.00000 -0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 -0.00000 -0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 -0.00000 -0.00000 0.00000 -0.00000 2.55232 R5 1.84796 -0.00000 -0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 0.00000 0.00000 -0.00000 0.00000 2.60110 R7 2.55982 0.00000 -0.00000 0.00000 0.00000 2.55982 R8 2.49879 0.00000 -0.00000 0.00000 -0.00000 2.49879 R9 2.55997 -0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 -0.00000 -0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 -0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 -0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R14 2.60198 0.00000 -0.00000 0.00000 0.00000 2.60198 R15 2.19162 -0.00000 -0.00000 0.00000 0.00000 2.19162 R16 2.04127 0.00000 -0.00000 0.00000 0.00000 2.04127 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 -0.00000 0.00000 0.00000 0.00000 2.86814 R19 2.05309 0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R21 2.96607 0.00000 -0.00000 0.00000 -0.00000 2.96607 R22 2.77781 0.00000 0.00000 0.00000 0.00000 2.77781 R23 2.79750 0.00000 0.00000 0.00000 0.00000 2.79750 R24 2.77886 0.00000 0.00000 -0.00000 0.00000 2.77886 R25 2.99257 -0.00000 0.00000 0.00000 0.00000 2.99257 R26 2.54414 0.00000 -0.00000 0.00000 0.00000 2.54414 R27 2.04474 0.00000 0.00000 -0.00000 0.00000 2.04474 R28 2.73954 -0.00000 0.00000 0.00000 0.00000 2.73954 R29 2.55020 -0.00000 -0.00000 -0.00000 -0.00000 2.55020 R30 2.05678 -0.00000 -0.00000 -0.00000 -0.00000 2.05678 R31 2.52316 -0.00000 -0.00000 -0.00000 -0.00000 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0.00091 0.00000 0.00000 -0.00000 0.00000 0.00091 D110 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 -0.00000 -0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.378162D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695239 5.257342 7.294677 2 9 0 -1.100807 8.022624 3.890921 3 9 0 3.912779 9.708392 3.997498 4 8 0 3.114904 5.640138 4.848042 5 1 0 3.295279 5.419607 3.912564 6 7 0 5.250509 7.453944 0.932571 7 7 0 4.383855 6.031066 2.448343 8 7 0 4.972037 7.081512 3.069437 9 7 0 2.056575 7.510319 8.469267 10 7 0 -0.504524 9.396250 15.391932 11 6 0 4.574719 6.304207 1.169940 12 6 0 5.477668 7.916563 2.150298 13 6 0 4.954534 7.172647 4.519328 14 6 0 3.552124 6.930105 5.046576 15 6 0 2.440537 8.033170 4.940775 16 6 0 1.079867 7.561361 4.598020 17 6 0 0.133636 8.438790 4.214226 18 6 0 0.374048 9.858592 4.381562 19 6 0 1.662478 10.257964 4.341363 20 6 0 2.679057 9.399448 4.452120 21 6 0 3.098824 7.552788 6.298596 22 6 0 2.318421 6.883492 7.359217 23 6 0 1.041540 5.476960 8.864612 24 6 0 1.332551 6.725923 9.338971 25 6 0 0.939174 7.282751 10.647953 26 6 0 0.403040 6.470692 11.655023 27 6 0 0.027900 7.009342 12.875162 28 6 0 0.191257 8.379793 13.107629 29 6 0 0.732491 9.200504 12.112316 30 6 0 1.102119 8.651014 10.894696 31 6 0 -0.193545 8.942227 14.371056 32 1 0 4.213597 5.649993 0.389933 33 1 0 5.989127 8.831511 2.408630 34 1 0 0.850604 6.506680 4.674672 35 1 0 -0.454861 10.488558 4.698841 36 1 0 3.738255 8.328422 6.707345 37 1 0 0.478246 4.686906 9.339027 38 1 0 0.285137 5.404506 11.496196 39 1 0 -0.385029 6.373624 13.649987 40 1 0 0.859612 10.261534 12.294769 41 1 0 1.521846 9.280139 10.119017 42 1 0 5.338630 8.148619 4.802741 43 1 0 5.601548 6.395977 4.935150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200981 0.000000 3 F 5.966634 5.290484 0.000000 4 O 2.854471 4.936045 4.232107 0.000000 5 H 3.745016 5.108986 4.333844 0.977900 0.000000 6 N 7.611924 7.029541 4.033093 4.814729 4.103877 7 N 5.595914 6.010728 4.018025 2.742557 1.924272 8 N 5.649571 6.199997 2.980574 2.947870 2.506853 9 N 2.566346 5.585048 5.317306 4.210809 5.164205 10 N 9.356017 11.598088 12.224693 11.763598 12.729025 11 C 6.848338 6.524438 4.474564 4.012540 3.153010 12 C 6.916853 6.805685 3.011923 4.247656 3.755422 13 C 4.689772 6.146911 2.790621 2.416790 2.488863 14 C 3.361564 4.917205 2.991575 1.376441 1.906189 15 C 3.715043 3.693700 2.421495 2.487967 2.935731 16 C 3.599881 2.338395 3.604963 2.809802 3.156741 17 C 4.695678 1.342226 3.992591 4.137891 4.382061 18 C 5.603863 2.405558 3.562679 5.052253 5.334618 19 C 5.807698 3.582651 2.341821 4.867298 5.124413 20 C 5.119089 4.061769 1.350629 3.805146 4.063249 21 C 2.869024 4.863593 3.256410 2.400541 3.206588 22 C 1.742666 5.001781 4.671530 2.913129 3.869966 23 C 1.714717 5.983950 7.059592 4.523086 5.441086 24 C 2.543111 6.106055 6.639581 4.952188 5.916474 25 C 3.989784 7.096930 7.678191 6.408662 7.374822 26 C 4.706869 8.059238 9.024337 7.374213 8.331596 27 C 6.082051 9.111383 10.059328 8.708558 9.671153 28 C 6.767723 9.313684 9.930226 9.180098 10.146274 29 C 6.299608 8.505276 8.730547 8.433373 9.386107 30 C 4.982864 7.368895 7.522579 7.048312 8.000132 31 C 8.198843 10.559451 11.183005 10.608365 11.574143 32 H 7.360149 6.791847 5.438348 4.591509 3.647645 33 H 7.421968 7.288254 2.757652 4.939307 4.599970 34 H 3.023025 2.592364 4.481790 2.430640 2.781902 35 H 6.223095 2.674100 4.491862 6.022680 6.354216 36 H 3.735024 5.607342 3.045989 3.327529 4.058107 37 H 2.446597 6.580446 8.095880 5.294295 6.157842 38 H 4.434277 8.161837 9.376231 7.229181 8.159207 39 H 6.779644 9.923251 11.079819 9.500620 10.453336 40 H 7.123281 8.915190 8.858470 9.049717 9.981888 41 H 4.918319 6.873779 6.585815 6.600805 7.521226 42 H 5.276697 6.504894 2.261495 3.352535 3.523522 43 H 4.703521 6.975526 3.834479 2.600438 2.705154 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185730 6.622383 6.151582 0.000000 10 N 15.683305 14.239284 13.681908 7.618349 0.000000 11 C 1.354596 1.321116 2.090491 7.815109 15.415073 12 C 1.322300 2.200081 1.340816 7.197102 14.605374 13 C 3.609925 2.432665 1.452857 4.910622 12.367669 14 C 4.481513 2.872431 2.438884 3.779965 11.382647 15 C 4.929213 3.741273 3.288777 3.587626 10.943402 16 C 5.553495 4.228386 4.209015 3.992883 11.062804 17 C 6.158049 5.194212 5.153918 4.760790 11.236773 18 C 6.438769 5.870762 5.529498 5.005458 11.055039 19 C 5.688264 5.371786 4.760338 4.974380 11.293960 20 C 4.773320 4.274045 3.541525 4.482606 11.393624 21 C 5.782192 4.334904 3.762777 2.408298 9.953453 22 C 7.086913 5.395307 5.048079 1.301417 8.877357 23 C 9.194627 7.255799 7.183833 2.306760 7.768979 24 C 9.303117 7.567962 7.258055 1.376907 6.866135 25 C 10.630408 8.981434 8.587106 2.459074 5.390406 26 C 11.808290 10.040075 9.744799 3.736849 4.831878 27 C 13.042193 11.342395 10.981891 4.876311 3.509264 28 C 13.216856 11.692510 11.194047 5.074426 2.595252 29 C 12.183992 10.806025 10.209678 4.228679 3.510613 30 C 10.857534 9.432645 8.869852 2.845149 4.833406 31 C 14.575513 13.098799 12.564715 6.476458 1.159756 32 H 2.150321 2.100299 3.131170 8.566750 16.166480 33 H 2.149884 3.228152 2.129233 7.344510 14.527648 34 H 5.853187 4.203168 4.460205 4.106167 11.182381 35 H 7.479634 6.953212 6.611667 5.421561 10.748851 36 H 6.033212 4.881982 4.038734 2.569379 9.724375 37 H 10.054824 8.033808 8.076884 3.349518 7.731844 38 H 11.850962 9.952674 9.787219 4.090812 5.633324 39 H 13.952027 12.179345 11.880543 5.838953 3.490690 40 H 12.500483 11.281367 10.589207 4.861724 3.493136 41 H 10.081107 8.808338 8.150727 2.477877 5.650069 42 H 3.933009 3.307388 2.068199 4.962130 12.158536 43 H 4.154896 2.792874 2.084976 5.128214 12.475177 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537594 0.000000 14 C 4.057801 3.615141 1.517752 0.000000 15 C 4.665109 4.126078 2.690409 1.569578 0.000000 16 C 5.054321 5.045608 3.894911 2.590702 1.480373 17 C 5.792007 5.752495 4.993723 3.828184 2.452385 18 C 6.371327 5.898894 5.311698 4.372465 2.813407 19 C 5.845619 4.983833 4.515361 3.891367 2.431949 20 C 4.893543 3.915298 3.184487 2.685755 1.470507 21 C 5.480906 4.795790 2.598839 1.469956 1.583599 22 C 6.613139 6.179071 3.885573 2.621547 2.680585 23 C 8.507389 8.409097 6.088380 4.795004 4.887525 24 C 8.799010 8.383116 6.045435 4.836616 4.720240 25 C 10.198405 9.654521 7.327707 6.190904 5.948874 26 C 11.285724 10.871163 8.492760 7.334805 7.188453 27 C 12.577082 12.064233 9.701462 8.585639 8.356048 28 C 12.885310 12.174721 9.894692 8.853113 8.478026 29 C 11.953528 11.108871 8.921397 7.939127 7.463987 30 C 10.589491 9.805577 7.594207 6.569974 6.133699 31 C 14.281629 13.511534 11.255695 10.248151 9.833360 32 H 1.080193 3.135937 4.463112 4.874480 5.434468 33 H 3.149947 1.079563 2.877022 4.063630 4.431884 34 H 5.117927 5.456185 4.160516 2.759676 2.220106 35 H 7.433614 6.950190 6.347366 5.370237 3.804049 36 H 5.954828 4.895085 2.757276 2.179012 2.211791 37 H 9.280664 9.332884 7.031754 5.736358 5.864528 38 H 11.217911 10.982651 8.579410 7.389063 7.384387 39 H 13.429650 12.999797 10.607465 9.477844 9.305283 40 H 12.378379 11.390154 9.314885 8.419284 7.845136 41 H 9.912728 9.000464 6.897927 5.947634 5.404916 42 H 4.145197 2.666202 1.086450 2.176198 2.903675 43 H 3.903793 3.175362 1.093047 2.120813 3.559835 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770735 2.379688 1.349506 0.000000 20 C 2.440749 2.731049 2.351352 1.335196 0.000000 21 C 2.639738 3.731211 4.051685 3.634808 2.644963 22 C 3.101247 4.133183 4.636619 4.574360 3.861516 23 C 4.748685 5.587738 6.304124 6.610851 6.126782 24 C 4.820625 5.534828 5.942074 6.128642 5.730805 25 C 6.057979 6.586210 6.798675 7.010574 6.774655 26 C 7.172792 7.701392 8.023836 8.331821 8.101831 27 C 8.361964 8.778742 8.965450 9.276375 9.148162 28 C 8.594935 8.893785 8.852373 9.085122 9.063481 29 C 7.698838 7.957302 7.766989 7.897520 7.906156 30 C 6.390302 6.753641 6.664026 6.770706 6.674853 31 C 9.951914 10.174560 10.047481 10.284490 10.336642 32 H 5.584048 6.248895 6.956116 6.584482 5.737124 33 H 5.523363 6.140129 6.039575 4.948749 3.931281 34 H 1.082030 2.111658 3.398284 3.852579 3.429414 35 H 3.306666 2.186945 1.088400 2.159651 3.326932 36 H 3.479175 4.384188 4.366758 3.691864 2.712017 37 H 5.576880 6.360737 7.164751 7.577318 7.136770 38 H 7.271070 7.890305 8.394332 8.754700 8.444491 39 H 9.246337 9.673030 9.931007 10.292273 10.156032 40 H 8.159619 8.315323 7.938323 7.993827 8.096957 41 H 5.799220 6.123851 5.879663 5.861502 5.785075 42 H 4.303934 5.246191 5.267682 4.263367 2.959872 43 H 4.681600 5.881401 6.294674 5.548315 4.218425 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863529 3.588525 2.540012 1.475885 0.000000 26 C 6.093397 4.721550 3.030111 2.508631 1.400382 27 C 7.278539 5.973941 4.411368 3.779826 2.421907 28 C 7.449887 6.309356 5.210816 4.270904 2.795154 29 C 6.489518 5.520477 4.950542 3.764978 2.421746 30 C 5.130016 4.135593 3.768225 2.485830 1.399849 31 C 8.828071 7.727498 6.622267 5.706386 4.230650 32 H 6.306794 7.326946 9.050529 9.462734 10.891039 33 H 5.012067 6.463526 8.798371 8.610855 9.787090 34 H 2.964112 3.082736 4.318840 4.694255 6.024136 35 H 4.879205 5.269269 6.686477 6.235629 6.900179 36 H 1.085153 2.128071 4.478494 3.909075 4.945369 37 H 4.932031 3.482942 1.080072 2.210753 2.943494 38 H 6.288641 4.841099 2.739093 2.738036 2.162194 39 H 8.220135 6.866032 5.073353 4.653929 3.404737 40 H 6.950213 6.156213 5.889924 4.632596 3.404626 41 H 4.479534 3.740982 4.033410 2.677372 2.146821 42 H 2.758502 4.154249 6.488570 6.216922 7.366916 43 H 3.075846 4.110073 6.089248 6.142219 7.426993 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412595 2.787701 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454822 3.721374 32 H 11.920408 13.238158 13.615095 12.733362 11.359466 33 H 11.057740 12.182152 12.177353 11.042187 9.794322 34 H 6.994777 8.256970 8.663605 7.911333 6.584081 35 H 8.078843 8.898889 8.693220 7.617644 6.647509 36 H 6.249347 7.317696 7.317614 6.245707 4.958546 37 H 2.924275 4.254501 5.284141 5.303616 4.303891 38 H 1.084380 2.131482 3.384946 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609835 9.729635 9.773436 8.703612 7.437227 43 H 8.496279 9.720369 9.999810 9.115087 7.800400 31 32 33 34 35 31 C 0.000000 32 H 15.024430 0.000000 33 H 13.466154 4.165298 0.000000 34 H 10.051964 5.513858 6.078175 0.000000 35 H 9.798528 7.985794 7.036751 4.190486 0.000000 36 H 8.635292 6.878200 4.878368 3.973542 5.126647 37 H 6.624226 9.745084 9.776398 5.020601 7.487402 38 H 4.583603 11.783130 11.263380 6.933090 8.520517 39 H 2.674758 14.053471 13.154436 9.060948 9.851933 40 H 2.675944 13.200024 11.229097 8.494991 7.712165 41 H 4.597454 10.727468 8.922328 6.146831 5.894570 42 H 11.080948 5.194392 2.573180 4.780664 6.249053 43 H 11.362342 4.810603 3.530629 4.759368 7.313355 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588354 2.281583 0.000000 39 H 8.308007 4.708996 2.455021 0.000000 40 H 6.575927 6.321260 4.955649 4.301348 0.000000 41 H 4.178246 4.774441 4.294951 4.954973 2.477011 42 H 2.494203 7.495645 8.824415 10.685722 8.980896 43 H 3.216657 6.968736 8.502622 10.572984 9.570396 41 42 43 41 H 0.000000 42 H 6.641609 0.000000 43 H 7.199642 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248740 0.0642517 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8912040441 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8570869576 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2339 1572. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 244. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2156 375. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 2 cycles NFock= 2 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 0.000001513 -0.000000327 0.000000132 2 9 0.000000007 -0.000002254 -0.000000085 3 9 -0.000001280 0.000001018 0.000000007 4 8 0.000001321 0.000000552 0.000000110 5 1 0.000001513 0.000000589 0.000000095 6 7 0.000000316 0.000001723 0.000000029 7 7 0.000001153 0.000001381 0.000000138 8 7 0.000000380 0.000001645 0.000000129 9 7 -0.000000074 0.000000105 0.000000061 10 7 -0.000001431 -0.000001399 -0.000000118 11 6 0.000000967 0.000001328 0.000000122 12 6 0.000000021 0.000001974 0.000000203 13 6 0.000000334 0.000001739 0.000000103 14 6 0.000000603 0.000000867 0.000000082 15 6 -0.000000069 0.000000086 0.000000101 16 6 0.000000023 -0.000000823 -0.000000031 17 6 -0.000000773 -0.000001249 -0.000000241 18 6 -0.000001304 -0.000001316 -0.000000165 19 6 -0.000001760 -0.000000638 -0.000000124 20 6 -0.000001165 0.000000456 -0.000000123 21 6 0.000000093 0.000000568 -0.000000011 22 6 0.000000458 0.000000053 -0.000000005 23 6 0.000001317 -0.000000621 0.000000037 24 6 0.000000472 -0.000000545 0.000000011 25 6 0.000000070 -0.000000637 -0.000000054 26 6 0.000000577 -0.000000978 0.000000015 27 6 0.000000208 -0.000001110 -0.000000027 28 6 -0.000000733 -0.000001025 -0.000000047 29 6 -0.000001255 -0.000000748 -0.000000080 30 6 -0.000000850 -0.000000501 -0.000000085 31 6 -0.000001123 -0.000001278 -0.000000247 32 1 0.000001482 0.000001080 0.000000141 33 1 -0.000000641 0.000002341 0.000000075 34 1 0.000000765 -0.000001077 0.000000039 35 1 -0.000001807 -0.000001838 -0.000000226 36 1 -0.000000451 0.000001031 0.000000031 37 1 0.000001841 -0.000000990 0.000000052 38 1 0.000001299 -0.000001047 0.000000031 39 1 0.000000610 -0.000001403 -0.000000040 40 1 -0.000001933 -0.000000634 -0.000000169 41 1 -0.000001232 -0.000000282 -0.000000099 42 1 -0.000000306 0.000001987 0.000000088 43 1 0.000000845 0.000002195 0.000000145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002341 RMS 0.000000916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000052 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= 5.73D-11 DEPred=-5.38D-12 R=-1.07D+01 Trust test=-1.07D+01 RLast= 2.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-5.53482567D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99651181D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002249 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24034 -0.00000 0.00000 0.00000 0.00000 3.24035 R3 2.53644 -0.00000 0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 0.00000 0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 0.00000 0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 -0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R14 2.60198 0.00000 0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 0.00000 0.00000 0.00000 0.00000 2.19162 R16 2.04127 0.00000 0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 -0.00000 0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 -0.00000 0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 -0.00000 0.00000 0.00000 0.00000 2.96607 R22 2.77781 -0.00000 0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 0.00000 0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 0.00000 0.00000 0.00000 0.00000 2.77886 R25 2.99257 0.00000 0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R27 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R28 2.73954 -0.00000 0.00000 -0.00000 -0.00000 2.73954 R29 2.55020 -0.00000 0.00000 0.00000 0.00000 2.55020 R30 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 -0.00000 0.00000 0.00000 0.00000 2.52315 R32 2.79137 0.00000 0.00000 0.00000 0.00000 2.79137 R33 2.05064 0.00000 0.00000 0.00000 0.00000 2.05064 R34 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R35 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R36 2.78902 -0.00000 0.00000 -0.00000 -0.00000 2.78902 R37 2.64634 0.00000 0.00000 -0.00000 -0.00000 2.64634 R38 2.64533 0.00000 0.00000 0.00000 0.00000 2.64533 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R41 2.64485 -0.00000 0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R44 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71269 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.55370 0.00000 0.00000 0.00000 0.00000 1.55370 A2 1.86579 0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79392 -0.00000 0.00000 0.00000 0.00000 1.79392 A4 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A5 1.90961 0.00000 0.00000 0.00000 0.00000 1.90961 A6 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A7 2.27783 -0.00000 0.00000 -0.00000 -0.00000 2.27783 A8 1.94999 -0.00000 0.00000 -0.00000 -0.00000 1.94999 A9 2.00108 -0.00000 0.00000 -0.00000 -0.00000 2.00108 A10 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A11 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A12 1.92690 -0.00000 0.00000 -0.00000 -0.00000 1.92690 A13 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A14 2.14415 0.00000 0.00000 0.00000 0.00000 2.14415 A15 1.92600 0.00000 0.00000 -0.00000 -0.00000 1.92600 A16 1.88853 -0.00000 0.00000 0.00000 0.00000 1.88853 A17 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A18 1.96016 0.00000 0.00000 0.00000 0.00000 1.96016 A19 1.87680 -0.00000 0.00000 -0.00000 -0.00000 1.87680 A20 1.90688 0.00000 0.00000 0.00000 0.00000 1.90688 A21 1.97487 -0.00000 0.00000 -0.00000 -0.00000 1.97486 A22 2.00859 -0.00000 0.00000 -0.00000 -0.00000 2.00859 A23 2.00633 0.00000 0.00000 0.00000 0.00000 2.00633 A24 2.11608 0.00000 0.00000 0.00000 0.00000 2.11609 A25 2.10963 -0.00000 0.00000 0.00000 0.00000 2.10963 A26 2.02925 -0.00000 0.00000 -0.00000 -0.00000 2.02925 A27 2.16578 0.00000 0.00000 -0.00000 -0.00000 2.16577 A28 1.94794 -0.00000 0.00000 0.00000 0.00000 1.94794 A29 2.07592 0.00000 0.00000 0.00000 0.00000 2.07593 A30 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A31 2.09936 -0.00000 0.00000 0.00000 0.00000 2.09936 A32 2.08174 -0.00000 0.00000 -0.00000 -0.00000 2.08174 A33 2.10196 0.00000 0.00000 -0.00000 -0.00000 2.10196 A34 2.10946 -0.00000 0.00000 -0.00000 -0.00000 2.10946 A35 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A36 2.08154 -0.00000 0.00000 -0.00000 -0.00000 2.08154 A37 2.03167 0.00000 0.00000 0.00000 0.00000 2.03167 A38 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 A39 2.17064 -0.00000 0.00000 -0.00000 -0.00000 2.17064 A40 2.13431 0.00000 0.00000 0.00000 0.00000 2.13431 A41 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 A42 2.11820 0.00000 0.00000 -0.00000 -0.00000 2.11820 A43 2.09611 -0.00000 0.00000 0.00000 0.00000 2.09611 A44 2.19267 -0.00000 0.00000 0.00000 0.00000 2.19267 A45 2.02851 0.00000 0.00000 -0.00000 -0.00000 2.02851 A46 2.13352 0.00000 0.00000 0.00000 0.00000 2.13352 A47 1.92954 0.00000 0.00000 0.00000 0.00000 1.92954 A48 1.94413 -0.00000 0.00000 -0.00000 -0.00000 1.94413 A49 1.99225 -0.00000 0.00000 0.00000 0.00000 1.99225 A50 2.19586 0.00000 0.00000 0.00000 0.00000 2.19586 A51 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A52 1.93209 0.00000 0.00000 -0.00000 -0.00000 1.93209 A53 2.10284 -0.00000 0.00000 0.00000 0.00000 2.10284 A54 2.24820 -0.00000 0.00000 -0.00000 -0.00000 2.24820 A55 1.99670 0.00000 0.00000 0.00000 0.00000 1.99670 A56 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A57 2.20879 0.00000 0.00000 0.00000 0.00000 2.20879 A58 2.11891 -0.00000 0.00000 -0.00000 -0.00000 2.11891 A59 2.08757 0.00000 0.00000 0.00000 0.00000 2.08757 A60 2.07671 -0.00000 0.00000 0.00000 0.00000 2.07671 A61 2.10775 -0.00000 0.00000 -0.00000 -0.00000 2.10775 A62 2.10186 -0.00000 0.00000 -0.00000 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1.21628 D23 2.27259 0.00000 0.00000 0.00002 0.00002 2.27261 D24 0.12158 0.00000 0.00000 0.00002 0.00002 0.12160 D25 -1.95177 0.00000 0.00000 0.00002 0.00002 -1.95175 D26 -0.00443 0.00000 0.00000 0.00000 0.00000 -0.00443 D27 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13207 D28 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D29 -3.13472 -0.00000 0.00000 -0.00001 -0.00001 -3.13472 D30 1.17088 0.00000 0.00000 0.00001 0.00001 1.17089 D31 -1.32502 0.00000 0.00000 0.00001 0.00001 -1.32501 D32 -2.63033 -0.00000 0.00000 0.00001 0.00001 -2.63032 D33 -3.00355 0.00000 0.00000 0.00001 0.00001 -3.00355 D34 0.78373 0.00000 0.00000 0.00001 0.00001 0.78374 D35 -0.52158 0.00000 0.00000 0.00001 0.00001 -0.52157 D36 -0.90515 0.00000 0.00000 0.00001 0.00001 -0.90514 D37 2.88214 0.00000 0.00000 0.00001 0.00001 2.88215 D38 1.57682 0.00000 0.00000 0.00001 0.00001 1.57683 D39 -0.03496 -0.00000 0.00000 -0.00000 -0.00000 -0.03497 D40 -2.58470 0.00000 0.00000 0.00000 0.00000 -2.58470 D41 2.44942 -0.00000 0.00000 -0.00001 -0.00001 2.44942 D42 -0.10032 0.00000 0.00000 0.00000 0.00000 -0.10031 D43 0.07801 0.00000 0.00000 0.00000 0.00000 0.07801 D44 2.67106 0.00000 0.00000 -0.00000 -0.00000 2.67106 D45 -2.39295 0.00000 0.00000 0.00000 0.00000 -2.39295 D46 0.20010 0.00000 0.00000 -0.00000 -0.00000 0.20010 D47 -2.89967 0.00000 0.00000 0.00002 0.00002 -2.89965 D48 0.25884 0.00000 0.00000 0.00002 0.00002 0.25886 D49 -0.27817 0.00000 0.00000 0.00001 0.00001 -0.27816 D50 2.88035 0.00000 0.00000 0.00001 0.00001 2.88035 D51 2.27674 0.00000 0.00000 0.00002 0.00002 2.27676 D52 -0.84793 0.00000 0.00000 0.00002 0.00002 -0.84791 D53 0.06500 -0.00000 0.00000 -0.00002 -0.00002 0.06498 D54 3.09159 -0.00000 0.00000 -0.00002 -0.00002 3.09157 D55 -2.50840 -0.00000 0.00000 -0.00001 -0.00001 -2.50841 D56 0.51819 -0.00000 0.00000 -0.00001 -0.00001 0.51818 D57 1.22658 -0.00000 0.00000 -0.00002 -0.00002 1.22656 D58 -2.03002 -0.00000 0.00000 -0.00002 -0.00002 -2.03004 D59 -0.22249 0.00000 0.00000 -0.00001 -0.00001 -0.22250 D60 -2.56454 -0.00000 0.00000 -0.00001 -0.00001 -2.56455 D61 2.28300 0.00000 0.00000 0.00000 0.00000 2.28300 D62 -0.05905 -0.00000 0.00000 0.00000 0.00000 -0.05904 D63 3.13256 -0.00000 0.00000 -0.00000 -0.00000 3.13256 D64 -0.20337 -0.00000 0.00000 -0.00000 -0.00000 -0.20338 D65 -0.02615 -0.00000 0.00000 -0.00000 -0.00000 -0.02615 D66 2.92110 0.00000 0.00000 -0.00000 -0.00000 2.92110 D67 -2.83580 0.00000 0.00000 -0.00000 -0.00000 -2.83580 D68 0.48865 -0.00000 0.00000 -0.00000 -0.00000 0.48865 D69 0.49638 0.00000 0.00000 0.00000 0.00000 0.49638 D70 -2.46235 -0.00000 0.00000 0.00000 0.00000 -2.46235 D71 -0.26149 -0.00000 0.00000 -0.00000 -0.00000 -0.26149 D72 2.68491 0.00000 0.00000 -0.00000 -0.00000 2.68491 D73 2.76703 -0.00000 0.00000 0.00001 0.00001 2.76704 D74 -0.25584 -0.00000 0.00000 0.00000 0.00000 -0.25584 D75 -0.07130 0.00000 0.00000 -0.00000 -0.00000 -0.07130 D76 3.05460 -0.00000 0.00000 -0.00000 -0.00000 3.05460 D77 1.26038 0.00000 0.00000 0.00000 0.00000 1.26038 D78 -1.89691 -0.00000 0.00000 -0.00000 -0.00000 -1.89692 D79 -2.68655 0.00000 0.00000 0.00000 0.00000 -2.68655 D80 0.43935 0.00000 0.00000 -0.00000 -0.00000 0.43935 D81 0.00837 0.00000 0.00000 0.00000 0.00000 0.00837 D82 3.13965 0.00000 0.00000 0.00001 0.00001 3.13966 D83 -3.12118 -0.00000 0.00000 0.00000 0.00000 -3.12118 D84 0.01010 0.00000 0.00000 0.00000 0.00000 0.01011 D85 -2.95285 0.00000 0.00000 0.00002 0.00002 -2.95283 D86 0.18926 0.00000 0.00000 0.00001 0.00001 0.18928 D87 0.19948 0.00000 0.00000 0.00001 0.00001 0.19949 D88 -2.94159 0.00000 0.00000 0.00001 0.00001 -2.94158 D89 -3.13220 -0.00000 0.00000 -0.00000 -0.00000 -3.13220 D90 0.02199 -0.00000 0.00000 -0.00000 -0.00000 0.02199 D91 0.00888 -0.00000 0.00000 -0.00000 -0.00000 0.00888 D92 -3.12012 0.00000 0.00000 0.00000 0.00000 -3.12012 D93 3.13416 0.00000 0.00000 0.00000 0.00000 3.13416 D94 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00643 D95 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D96 3.13567 0.00000 0.00000 -0.00000 -0.00000 3.13567 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D99 3.12443 -0.00000 0.00000 -0.00000 -0.00000 3.12443 D100 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D104 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D105 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D110 3.14149 0.00000 0.00000 0.00000 0.00000 3.14150 D111 -3.13895 -0.00000 0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 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 0.000022 0.000004 NO Predicted change in Energy=-1.620636D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695222 5.257344 7.294678 2 9 0 -1.100797 8.022609 3.890870 3 9 0 3.912788 9.708388 3.997516 4 8 0 3.114899 5.640135 4.848046 5 1 0 3.295265 5.419610 3.912565 6 7 0 5.250529 7.453955 0.932584 7 7 0 4.383834 6.031088 2.448342 8 7 0 4.972035 7.081518 3.069447 9 7 0 2.056559 7.510322 8.469267 10 7 0 -0.504482 9.396242 15.391954 11 6 0 4.574712 6.304232 1.169942 12 6 0 5.477692 7.916562 2.150316 13 6 0 4.954531 7.172642 4.519338 14 6 0 3.552119 6.930102 5.046581 15 6 0 2.440532 8.033169 4.940775 16 6 0 1.079867 7.561357 4.598008 17 6 0 0.133641 8.438780 4.214189 18 6 0 0.374049 9.858584 4.381514 19 6 0 1.662479 10.257957 4.341331 20 6 0 2.679058 9.399445 4.452115 21 6 0 3.098813 7.552787 6.298598 22 6 0 2.318406 6.883494 7.359218 23 6 0 1.041523 5.476964 8.864614 24 6 0 1.332536 6.725926 9.338973 25 6 0 0.939165 7.282753 10.647957 26 6 0 0.403052 6.470690 11.655034 27 6 0 0.027923 7.009338 12.875178 28 6 0 0.191271 8.379791 13.107641 29 6 0 0.732484 9.200506 12.112320 30 6 0 1.102101 8.651018 10.894695 31 6 0 -0.193516 8.942222 14.371073 32 1 0 4.213580 5.650031 0.389928 33 1 0 5.989169 8.831497 2.408657 34 1 0 0.850601 6.506677 4.674671 35 1 0 -0.454866 10.488552 4.698773 36 1 0 3.738245 8.328420 6.707349 37 1 0 0.478229 4.686910 9.339029 38 1 0 0.285158 5.404503 11.496210 39 1 0 -0.384989 6.373617 13.650009 40 1 0 0.859598 10.261537 12.294770 41 1 0 1.521813 9.280146 10.119011 42 1 0 5.338632 8.148610 4.802758 43 1 0 5.601540 6.395966 4.935155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200992 0.000000 3 F 5.966630 5.290488 0.000000 4 O 2.854474 4.936036 4.232105 0.000000 5 H 3.745018 5.108956 4.333840 0.977900 0.000000 6 N 7.611935 7.029521 4.033091 4.814738 4.103889 7 N 5.595917 6.010675 4.018005 2.742557 1.924276 8 N 5.649575 6.199974 2.980565 2.947873 2.506859 9 N 2.566346 5.585074 5.317296 4.210811 5.164204 10 N 9.356017 11.598163 12.224685 11.763599 12.729025 11 C 6.848345 6.524390 4.474550 4.012546 3.153017 12 C 6.916862 6.805680 3.011928 4.247664 3.755432 13 C 4.689773 6.146902 2.790616 2.416790 2.488867 14 C 3.361566 4.917200 2.991571 1.376442 1.906188 15 C 3.715044 3.693700 2.421495 2.487967 2.935724 16 C 3.599884 2.338395 3.604966 2.809798 3.156724 17 C 4.695688 1.342226 3.992594 4.137884 4.382036 18 C 5.603877 2.405558 3.562680 5.052249 5.334596 19 C 5.807707 3.582652 2.341821 4.867295 5.124396 20 C 5.119091 4.061770 1.350629 3.805144 4.063239 21 C 2.869025 4.863600 3.256401 2.400541 3.206586 22 C 1.742666 5.001796 4.671523 2.913131 3.869965 23 C 1.714717 5.983976 7.059586 4.523089 5.441088 24 C 2.543111 6.106088 6.639574 4.952190 5.916475 25 C 3.989784 7.096974 7.678183 6.408664 7.374823 26 C 4.706869 8.059296 9.024329 7.374213 8.331596 27 C 6.082051 9.111449 10.059320 8.708558 9.671153 28 C 6.767723 9.313747 9.930218 9.180100 10.146274 29 C 6.299608 8.505328 8.730540 8.433376 9.386107 30 C 4.982864 7.368936 7.522571 7.048315 8.000132 31 C 8.198842 10.559522 11.182997 10.608366 11.574143 32 H 7.360156 6.791783 5.438329 4.591514 3.647651 33 H 7.421978 7.288269 2.757674 4.939315 4.599982 34 H 3.023022 2.592363 4.481795 2.430637 2.781889 35 H 6.223114 2.674100 4.491862 6.022678 6.354195 36 H 3.735024 5.607352 3.045976 3.327528 4.058106 37 H 2.446597 6.580474 8.095876 5.294299 6.157845 38 H 4.434276 8.161896 9.376222 7.229180 8.159207 39 H 6.779644 9.923323 11.079811 9.500619 10.453335 40 H 7.123281 8.915238 8.858463 9.049720 9.981888 41 H 4.918319 6.873807 6.585807 6.600809 7.521226 42 H 5.276696 6.504895 2.261493 3.352534 3.523526 43 H 4.703523 6.975516 3.834474 2.600433 2.705156 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185732 6.622377 6.151580 0.000000 10 N 15.683304 14.239276 13.681900 7.618348 0.000000 11 C 1.354596 1.321116 2.090491 7.815106 15.415069 12 C 1.322301 2.200080 1.340816 7.197105 14.605370 13 C 3.609925 2.432666 1.452858 4.910622 12.367660 14 C 4.481517 2.872425 2.438883 3.779965 11.382645 15 C 4.929216 3.741253 3.288772 3.587626 10.943410 16 C 5.553494 4.228355 4.209005 3.992891 11.062831 17 C 6.158032 5.194164 5.153897 4.760813 11.236831 18 C 6.438743 5.870712 5.529475 5.005487 11.055106 19 C 5.688241 5.371741 4.760317 4.974400 11.294005 20 C 4.773310 4.274014 3.541512 4.482610 11.393639 21 C 5.782193 4.334896 3.762775 2.408298 9.953451 22 C 7.086918 5.395303 5.048079 1.301417 8.877356 23 C 9.194636 7.255801 7.183835 2.306760 7.768979 24 C 9.303121 7.567959 7.258054 1.376907 6.866135 25 C 10.630411 8.981430 8.587104 2.459074 5.390405 26 C 11.808293 10.040072 9.744795 3.736848 4.831878 27 C 13.042194 11.342391 10.981886 4.876310 3.509263 28 C 13.216856 11.692504 11.194042 5.074425 2.595252 29 C 12.183992 10.806019 10.209675 4.228680 3.510612 30 C 10.857535 9.432640 8.869850 2.845150 4.833405 31 C 14.575512 13.098792 12.564708 6.476456 1.159756 32 H 2.150321 2.100299 3.131170 8.566746 16.166477 33 H 2.149884 3.228152 2.129233 7.344516 14.527644 34 H 5.853197 4.203149 4.460202 4.106166 11.182397 35 H 7.479605 6.953161 6.611645 5.421599 10.748941 36 H 6.033208 4.881973 4.038730 2.569379 9.724368 37 H 10.054835 8.033812 8.076887 3.349518 7.731845 38 H 11.850965 9.952672 9.787213 4.090809 5.633324 39 H 13.952028 12.179341 11.880536 5.838950 3.490690 40 H 12.500482 11.281360 10.589204 4.861725 3.493136 41 H 10.081108 8.808332 8.150728 2.477879 5.650069 42 H 3.933009 3.307388 2.068199 4.962126 12.158521 43 H 4.154892 2.792881 2.084976 5.128219 12.475168 11 12 13 14 15 11 C 0.000000 12 C 2.091916 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057800 3.615147 1.517752 0.000000 15 C 4.665097 4.126088 2.690410 1.569579 0.000000 16 C 5.054299 5.045615 3.894908 2.590700 1.480373 17 C 5.791964 5.752492 4.993717 3.828182 2.452385 18 C 6.371277 5.898886 5.311694 4.372465 2.813408 19 C 5.845575 4.983826 4.515358 3.891367 2.431950 20 C 4.893516 3.915300 3.184485 2.685755 1.470507 21 C 5.480901 4.795794 2.598840 1.469956 1.583598 22 C 6.613138 6.179076 3.885574 2.621547 2.680585 23 C 8.507395 8.409104 6.088381 4.795005 4.887527 24 C 8.799011 8.383120 6.045435 4.836616 4.720241 25 C 10.198405 9.654524 7.327704 6.190904 5.948878 26 C 11.285725 10.871162 8.492753 7.334802 7.188458 27 C 12.577082 12.064232 9.701453 8.585637 8.356055 28 C 12.885307 12.174719 9.894686 8.853111 8.478032 29 C 11.953524 11.108872 8.921395 7.939127 7.463991 30 C 10.589488 9.805579 7.594208 6.569975 6.133702 31 C 14.281626 13.511531 11.255687 10.248149 9.833367 32 H 1.080193 3.135938 4.463113 4.874477 5.434450 33 H 3.149948 1.079563 2.877021 4.063639 4.431904 34 H 5.117920 5.456199 4.160514 2.759675 2.220106 35 H 7.433561 6.950181 6.347365 5.370239 3.804051 36 H 5.954820 4.895084 2.757275 2.179010 2.211790 37 H 9.280673 9.332892 7.031754 5.736359 5.864531 38 H 11.217914 10.982649 8.579400 7.389060 7.384392 39 H 13.429650 12.999794 10.607453 9.477841 9.305291 40 H 12.378373 11.390155 9.314885 8.419285 7.845139 41 H 9.912723 9.000469 6.897932 5.947638 5.404917 42 H 4.145197 2.666202 1.086450 2.176199 2.903680 43 H 3.903796 3.175355 1.093046 2.120813 3.559837 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449702 0.000000 19 C 2.770735 2.379688 1.349506 0.000000 20 C 2.440750 2.731050 2.351352 1.335196 0.000000 21 C 2.639739 3.731218 4.051697 3.634817 2.644964 22 C 3.101251 4.133198 4.636638 4.574373 3.861519 23 C 4.748693 5.587760 6.304150 6.610868 6.126787 24 C 4.820636 5.534855 5.942108 6.128664 5.730811 25 C 6.057994 6.586246 6.798718 7.010602 6.774663 26 C 7.172812 7.701437 8.023887 8.331854 8.101842 27 C 8.361988 8.778793 8.965508 9.276413 9.148175 28 C 8.594957 8.893834 8.852431 9.085161 9.063493 29 C 7.698855 7.957343 7.767040 7.897554 7.906166 30 C 6.390315 6.753675 6.664069 6.770735 6.674861 31 C 9.951939 10.174614 10.047544 10.284532 10.336656 32 H 5.584018 6.248839 6.956052 6.584427 5.737092 33 H 5.523383 6.140145 6.039589 4.948763 3.931300 34 H 1.082030 2.111658 3.398283 3.852579 3.429415 35 H 3.306665 2.186945 1.088400 2.159651 3.326932 36 H 3.479178 4.384199 4.366775 3.691877 2.712020 37 H 5.576889 6.360759 7.164777 7.577335 7.136775 38 H 7.271091 7.890350 8.394382 8.754732 8.444500 39 H 9.246364 9.673085 9.931070 10.292313 10.156046 40 H 8.159634 8.315361 7.938372 7.993861 8.096966 41 H 5.799226 6.123874 5.879696 5.861526 5.785080 42 H 4.303936 5.246193 5.267688 4.263374 2.959877 43 H 4.681595 5.881395 6.294673 5.548315 4.218426 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889206 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863529 3.588525 2.540012 1.475885 0.000000 26 C 6.093395 4.721548 3.030112 2.508630 1.400382 27 C 7.278537 5.973940 4.411369 3.779826 2.421907 28 C 7.449886 6.309356 5.210817 4.270903 2.795154 29 C 6.489519 5.520477 4.950542 3.764978 2.421746 30 C 5.130017 4.135594 3.768225 2.485830 1.399849 31 C 8.828069 7.727497 6.622267 5.706385 4.230650 32 H 6.306787 7.326944 9.050535 9.462735 10.891038 33 H 5.012075 6.463535 8.798379 8.610861 9.787094 34 H 2.964109 3.082732 4.318841 4.694257 6.024142 35 H 4.879220 5.269294 6.686511 6.235673 6.900236 36 H 1.085153 2.128072 4.478493 3.909074 4.945367 37 H 4.932032 3.482942 1.080072 2.210753 2.943494 38 H 6.288637 4.841096 2.739094 2.738035 2.162194 39 H 8.220131 6.866030 5.073354 4.653928 3.404737 40 H 6.950215 6.156213 5.889924 4.632596 3.404626 41 H 4.479537 3.740984 4.033409 2.677373 2.146821 42 H 2.758501 4.154247 6.488567 6.216918 7.366909 43 H 3.075851 4.110078 6.089250 6.142221 7.426993 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412595 2.787701 2.408382 1.386061 0.000000 31 C 3.720380 2.454134 1.435496 2.454822 3.721374 32 H 11.920411 13.238160 13.615093 12.733356 11.359461 33 H 11.057739 12.182150 12.177353 11.042191 9.794328 34 H 6.994788 8.256984 8.663617 7.911340 6.584084 35 H 8.078911 8.898967 8.693298 7.617713 6.647566 36 H 6.249341 7.317689 7.317609 6.245706 4.958547 37 H 2.924278 4.254503 5.284141 5.303616 4.303890 38 H 1.084380 2.131483 3.384946 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609822 9.729621 9.773425 8.703607 7.437224 43 H 8.496272 9.720360 9.999805 9.115089 7.800406 31 32 33 34 35 31 C 0.000000 32 H 15.024427 0.000000 33 H 13.466152 4.165298 0.000000 34 H 10.051979 5.513845 6.078198 0.000000 35 H 9.798614 7.985726 7.036764 4.190484 0.000000 36 H 8.635286 6.878191 4.878371 3.973540 5.126669 37 H 6.624227 9.745094 9.776407 5.020603 7.487436 38 H 4.583603 11.783135 11.263377 6.933103 8.520584 39 H 2.674758 14.053474 13.154431 9.060965 9.852015 40 H 2.675944 13.200016 11.229102 8.494996 7.712232 41 H 4.597453 10.727460 8.922338 6.146828 5.894615 42 H 11.080935 5.194392 2.573180 4.780666 6.249061 43 H 11.362334 4.810607 3.530618 4.759363 7.313358 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588345 2.281589 0.000000 39 H 8.307998 4.708999 2.455021 0.000000 40 H 6.575927 6.321259 4.955649 4.301348 0.000000 41 H 4.178252 4.774438 4.294951 4.954973 2.477011 42 H 2.494200 7.495641 8.824399 10.685704 8.980893 43 H 3.216663 6.968737 8.502609 10.572971 9.570401 41 42 43 41 H 0.000000 42 H 6.641613 0.000000 43 H 7.199655 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248736 0.0642516 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8908325638 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8567154758 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000009 0.000006 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1312. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3460 2683. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1312. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1185 222. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001554 -0.000000260 0.000000036 2 9 -0.000000319 -0.000002275 -0.000000104 3 9 -0.000001278 0.000001036 -0.000000117 4 8 0.000001322 0.000000582 0.000000155 5 1 0.000001574 0.000000668 0.000000169 6 7 0.000000282 0.000001882 0.000000182 7 7 0.000001084 0.000001159 0.000000149 8 7 0.000000672 0.000001682 0.000000083 9 7 0.000000124 -0.000000117 -0.000000023 10 7 -0.000001492 -0.000001406 -0.000000236 11 6 0.000001179 0.000001371 0.000000256 12 6 -0.000000241 0.000002005 -0.000000100 13 6 0.000000296 0.000001761 0.000000079 14 6 0.000000332 0.000000540 0.000000036 15 6 -0.000000320 0.000000297 -0.000000255 16 6 0.000000132 -0.000000812 -0.000000016 17 6 -0.000000240 -0.000001647 0.000000020 18 6 -0.000001398 -0.000001264 -0.000000111 19 6 -0.000001531 -0.000000164 -0.000000081 20 6 -0.000001274 -0.000000056 -0.000000033 21 6 -0.000000010 0.000000574 0.000000131 22 6 0.000000507 0.000000163 0.000000058 23 6 0.000001390 -0.000000694 0.000000066 24 6 0.000000446 -0.000000351 -0.000000011 25 6 0.000000109 -0.000000636 -0.000000001 26 6 0.000000626 -0.000000944 -0.000000084 27 6 0.000000184 -0.000001226 -0.000000042 28 6 -0.000000708 -0.000001084 -0.000000175 29 6 -0.000001194 -0.000000668 -0.000000184 30 6 -0.000000802 -0.000000615 -0.000000110 31 6 -0.000001195 -0.000001149 0.000000134 32 1 0.000001487 0.000001084 0.000000161 33 1 -0.000000685 0.000002309 0.000000079 34 1 0.000000826 -0.000000843 -0.000000088 35 1 -0.000001879 -0.000001785 -0.000000173 36 1 -0.000000580 0.000001084 0.000000020 37 1 0.000001812 -0.000001020 0.000000072 38 1 0.000001263 -0.000001030 0.000000026 39 1 0.000000531 -0.000001385 -0.000000015 40 1 -0.000001948 -0.000000623 -0.000000134 41 1 -0.000001217 -0.000000297 -0.000000091 42 1 -0.000000299 0.000002018 0.000000061 43 1 0.000000880 0.000002136 0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002309 RMS 0.000000919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000071 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= -4.41D-11 DEPred=-1.62D-11 R= 2.72D+00 Trust test= 2.72D+00 RLast= 9.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-1.09325718D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99651192D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004526 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 0.00000 -0.00000 -0.00000 3.29316 R2 3.24035 -0.00000 0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 0.00000 0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 -0.00000 0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 0.00000 0.00000 0.00000 0.00000 2.55982 R8 2.49879 -0.00000 0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 -0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 -0.00000 0.00000 0.00000 0.00000 2.45932 R14 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R15 2.19162 -0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 -0.00000 0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 0.00000 0.00000 0.00000 0.00000 2.86814 R19 2.05309 0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R21 2.96607 0.00000 0.00000 -0.00001 -0.00001 2.96607 R22 2.77781 0.00000 0.00000 0.00000 0.00000 2.77781 R23 2.79750 -0.00000 0.00000 0.00000 0.00000 2.79750 R24 2.77886 -0.00000 0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 -0.00000 0.00000 0.00000 0.00000 2.99257 R26 2.54414 -0.00000 0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 -0.00000 0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R29 2.55020 0.00000 0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 0.00000 0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 0.00000 0.00000 -0.00000 -0.00000 2.52315 R32 2.79137 -0.00000 0.00000 -0.00000 -0.00000 2.79136 R33 2.05064 -0.00000 0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R36 2.78902 0.00000 0.00000 0.00000 0.00000 2.78902 R37 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R38 2.64533 -0.00000 0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R42 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R43 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R44 2.71269 0.00000 0.00000 0.00000 0.00000 2.71270 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R47 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.55370 -0.00000 0.00000 -0.00000 -0.00000 1.55370 A2 1.86579 -0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79392 -0.00000 0.00000 -0.00000 -0.00000 1.79392 A4 1.79324 -0.00000 0.00000 -0.00000 -0.00000 1.79324 A5 1.90961 0.00000 0.00000 -0.00000 -0.00000 1.90961 A6 2.09550 -0.00000 0.00000 -0.00000 -0.00000 2.09550 A7 2.27783 0.00000 0.00000 0.00000 0.00000 2.27783 A8 1.94999 -0.00000 0.00000 0.00000 0.00000 1.94999 A9 2.00108 0.00000 0.00000 0.00000 0.00000 2.00108 A10 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A11 2.12379 -0.00000 0.00000 -0.00000 -0.00000 2.12379 A12 1.92690 0.00000 0.00000 0.00000 0.00000 1.92690 A13 2.21214 0.00000 0.00000 -0.00000 -0.00000 2.21214 A14 2.14415 -0.00000 0.00000 -0.00000 -0.00000 2.14415 A15 1.92600 0.00000 0.00000 0.00000 0.00000 1.92601 A16 1.88853 0.00000 0.00000 -0.00000 -0.00000 1.88853 A17 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A18 1.96016 -0.00000 0.00000 -0.00000 -0.00000 1.96016 A19 1.87680 0.00000 0.00000 0.00000 0.00000 1.87680 A20 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A21 1.97486 0.00000 0.00000 0.00000 0.00000 1.97487 A22 2.00859 0.00000 0.00000 0.00000 0.00000 2.00860 A23 2.00633 -0.00000 0.00000 -0.00000 -0.00000 2.00633 A24 2.11609 -0.00000 0.00000 -0.00000 -0.00000 2.11608 A25 2.10963 -0.00000 0.00000 -0.00001 -0.00001 2.10962 A26 2.02925 -0.00000 0.00000 0.00001 0.00001 2.02926 A27 2.16577 0.00000 0.00000 0.00001 0.00001 2.16578 A28 1.94794 0.00000 0.00000 -0.00000 -0.00000 1.94794 A29 2.07593 -0.00000 0.00000 -0.00001 -0.00001 2.07592 A30 2.09364 0.00000 0.00000 -0.00000 -0.00000 2.09364 A31 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A32 2.08174 0.00000 0.00000 -0.00000 -0.00000 2.08174 A33 2.10196 0.00000 0.00000 0.00000 0.00000 2.10196 A34 2.10946 0.00000 0.00000 0.00000 0.00000 2.10946 A35 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A36 2.08154 0.00000 0.00000 -0.00000 -0.00000 2.08154 A37 2.03167 0.00000 0.00000 -0.00000 -0.00000 2.03166 A38 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A39 2.17064 -0.00000 0.00000 0.00000 0.00000 2.17064 A40 2.13431 -0.00000 0.00000 0.00000 0.00000 2.13431 A41 2.06297 -0.00000 0.00000 0.00000 0.00000 2.06297 A42 2.11820 -0.00000 0.00000 0.00000 0.00000 2.11820 A43 2.09611 0.00000 0.00000 -0.00000 -0.00000 2.09610 A44 2.19267 -0.00000 0.00000 -0.00000 -0.00000 2.19267 A45 2.02851 0.00000 0.00000 0.00000 0.00000 2.02851 A46 2.13352 -0.00000 0.00000 -0.00000 -0.00000 2.13351 A47 1.92954 -0.00000 0.00000 -0.00000 -0.00000 1.92954 A48 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A49 1.99225 0.00000 0.00000 -0.00000 -0.00000 1.99225 A50 2.19586 -0.00000 0.00000 -0.00000 -0.00000 2.19586 A51 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A52 1.93209 0.00000 0.00000 0.00000 0.00000 1.93209 A53 2.10284 -0.00000 0.00000 -0.00000 -0.00000 2.10284 A54 2.24820 -0.00000 0.00000 0.00000 0.00000 2.24820 A55 1.99670 -0.00000 0.00000 -0.00000 -0.00000 1.99670 A56 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A57 2.20879 -0.00000 0.00000 -0.00000 -0.00000 2.20879 A58 2.11891 0.00000 0.00000 0.00000 0.00000 2.11891 A59 2.08757 -0.00000 0.00000 0.00000 0.00000 2.08757 A60 2.07671 0.00000 0.00000 -0.00000 -0.00000 2.07671 A61 2.10775 0.00000 0.00000 0.00000 0.00000 2.10775 A62 2.10186 -0.00000 0.00000 0.00000 0.00000 2.10186 A63 2.07350 -0.00000 0.00000 -0.00000 -0.00000 2.07350 A64 2.08904 -0.00000 0.00000 -0.00000 -0.00000 2.08904 A65 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A66 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A67 2.09603 -0.00000 0.00000 -0.00000 -0.00000 2.09603 A68 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A69 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A70 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A71 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A72 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A73 2.10749 0.00000 0.00000 0.00000 0.00000 2.10749 A74 2.07889 -0.00000 0.00000 -0.00000 -0.00000 2.07889 A75 2.09681 -0.00000 0.00000 -0.00000 -0.00000 2.09681 A76 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 A77 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00773 0.00000 0.00000 0.00000 0.00000 0.00774 D2 3.13443 0.00000 0.00000 0.00000 0.00000 3.13444 D3 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D4 3.12197 -0.00000 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-0.00001 -0.00001 -2.58470 D41 2.44942 0.00000 0.00000 0.00002 0.00002 2.44943 D42 -0.10031 0.00000 0.00000 -0.00000 -0.00000 -0.10031 D43 0.07801 -0.00000 0.00000 -0.00001 -0.00001 0.07800 D44 2.67106 0.00000 0.00000 0.00000 0.00000 2.67106 D45 -2.39295 -0.00000 0.00000 -0.00000 -0.00000 -2.39295 D46 0.20010 -0.00000 0.00000 0.00000 0.00000 0.20011 D47 -2.89965 -0.00000 0.00000 -0.00004 -0.00004 -2.89969 D48 0.25886 -0.00000 0.00000 -0.00004 -0.00004 0.25882 D49 -0.27816 -0.00000 0.00000 -0.00002 -0.00002 -0.27818 D50 2.88035 -0.00000 0.00000 -0.00002 -0.00002 2.88034 D51 2.27676 -0.00000 0.00000 -0.00004 -0.00004 2.27672 D52 -0.84791 -0.00000 0.00000 -0.00004 -0.00004 -0.84795 D53 0.06498 0.00000 0.00000 0.00005 0.00005 0.06503 D54 3.09157 0.00000 0.00000 0.00004 0.00004 3.09161 D55 -2.50841 0.00000 0.00000 0.00003 0.00003 -2.50838 D56 0.51818 0.00000 0.00000 0.00002 0.00002 0.51820 D57 1.22656 0.00000 0.00000 0.00005 0.00005 1.22661 D58 -2.03004 0.00000 0.00000 0.00005 0.00005 -2.03000 D59 -0.22250 0.00000 0.00000 0.00002 0.00002 -0.22248 D60 -2.56455 0.00000 0.00000 0.00002 0.00002 -2.56453 D61 2.28300 0.00000 0.00000 -0.00001 -0.00001 2.28300 D62 -0.05904 0.00000 0.00000 -0.00000 -0.00000 -0.05905 D63 3.13256 0.00000 0.00000 0.00001 0.00001 3.13257 D64 -0.20338 0.00000 0.00000 0.00001 0.00001 -0.20337 D65 -0.02615 0.00000 0.00000 0.00000 0.00000 -0.02615 D66 2.92110 -0.00000 0.00000 0.00001 0.00001 2.92110 D67 -2.83580 -0.00000 0.00000 0.00000 0.00000 -2.83580 D68 0.48865 -0.00000 0.00000 0.00000 0.00000 0.48865 D69 0.49638 0.00000 0.00000 0.00000 0.00000 0.49639 D70 -2.46235 0.00000 0.00000 0.00000 0.00000 -2.46235 D71 -0.26149 -0.00000 0.00000 -0.00000 -0.00000 -0.26150 D72 2.68491 -0.00000 0.00000 0.00000 0.00000 2.68491 D73 2.76704 0.00000 0.00000 -0.00002 -0.00002 2.76702 D74 -0.25584 0.00000 0.00000 -0.00001 -0.00001 -0.25585 D75 -0.07130 0.00000 0.00000 0.00002 0.00002 -0.07128 D76 3.05460 0.00000 0.00000 0.00002 0.00002 3.05462 D77 1.26038 0.00000 0.00000 0.00001 0.00001 1.26039 D78 -1.89692 0.00000 0.00000 0.00001 0.00001 -1.89690 D79 -2.68655 -0.00000 0.00000 0.00001 0.00001 -2.68654 D80 0.43935 0.00000 0.00000 0.00001 0.00001 0.43936 D81 0.00837 -0.00000 0.00000 -0.00000 -0.00000 0.00837 D82 3.13966 -0.00000 0.00000 -0.00001 -0.00001 3.13965 D83 -3.12118 0.00000 0.00000 -0.00000 -0.00000 -3.12118 D84 0.01011 -0.00000 0.00000 -0.00000 -0.00000 0.01010 D85 -2.95283 -0.00000 0.00000 -0.00002 -0.00002 -2.95285 D86 0.18928 -0.00000 0.00000 -0.00001 -0.00001 0.18927 D87 0.19949 -0.00000 0.00000 -0.00001 -0.00001 0.19948 D88 -2.94158 0.00000 0.00000 -0.00001 -0.00001 -2.94159 D89 -3.13220 0.00000 0.00000 0.00001 0.00001 -3.13219 D90 0.02199 0.00000 0.00000 0.00000 0.00000 0.02199 D91 0.00888 0.00000 0.00000 0.00000 0.00000 0.00888 D92 -3.12012 -0.00000 0.00000 -0.00000 -0.00000 -3.12012 D93 3.13416 -0.00000 0.00000 -0.00001 -0.00001 3.13415 D94 -0.00643 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D95 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D96 3.13567 0.00000 0.00000 0.00000 0.00000 3.13567 D97 -0.00477 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D99 3.12443 0.00000 0.00000 0.00000 0.00000 3.12443 D100 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D104 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14145 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D110 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000314 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-4.328068D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695266 5.257333 7.294679 2 9 0 -1.100824 8.022654 3.890995 3 9 0 3.912770 9.708390 3.997466 4 8 0 3.114903 5.640138 4.848033 5 1 0 3.295282 5.419604 3.912556 6 7 0 5.250509 7.453927 0.932558 7 7 0 4.383863 6.031052 2.448337 8 7 0 4.972039 7.081505 3.069426 9 7 0 2.056584 7.510317 8.469262 10 7 0 -0.504564 9.396260 15.391906 11 6 0 4.574726 6.304187 1.169933 12 6 0 5.477666 7.916553 2.150283 13 6 0 4.954535 7.172646 4.519316 14 6 0 3.552126 6.930104 5.046567 15 6 0 2.440542 8.033172 4.940775 16 6 0 1.079865 7.561371 4.598038 17 6 0 0.133628 8.438810 4.214279 18 6 0 0.374052 9.858609 4.381630 19 6 0 1.662482 10.257973 4.341404 20 6 0 2.679060 9.399452 4.452124 21 6 0 3.098836 7.552785 6.298592 22 6 0 2.318436 6.883488 7.359215 23 6 0 1.041563 5.476952 8.864613 24 6 0 1.332563 6.725919 9.338967 25 6 0 0.939176 7.282749 10.647945 26 6 0 0.403045 6.470691 11.655016 27 6 0 0.027895 7.009344 12.875151 28 6 0 0.191239 8.379797 13.107612 29 6 0 0.732470 9.200508 12.112298 30 6 0 1.102108 8.651015 10.894682 31 6 0 -0.193575 8.942234 14.371034 32 1 0 4.213607 5.649967 0.389929 33 1 0 5.989120 8.831505 2.408611 34 1 0 0.850600 6.506690 4.674678 35 1 0 -0.454847 10.488575 4.698939 36 1 0 3.738271 8.328417 6.707340 37 1 0 0.478272 4.686895 9.339028 38 1 0 0.285151 5.404503 11.496194 39 1 0 -0.385033 6.373625 13.649977 40 1 0 0.859579 10.261540 12.294745 41 1 0 1.521832 9.280140 10.119002 42 1 0 5.338629 8.148621 4.802724 43 1 0 5.601552 6.395981 4.935142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200979 0.000000 3 F 5.966644 5.290479 0.000000 4 O 2.854467 4.936057 4.232108 0.000000 5 H 3.745014 5.109019 4.333842 0.977900 0.000000 6 N 7.611922 7.029597 4.033090 4.814727 4.103873 7 N 5.595911 6.010784 4.018028 2.742556 1.924271 8 N 5.649567 6.200032 2.980577 2.947870 2.506850 9 N 2.566346 5.585001 5.317322 4.210809 5.164205 10 N 9.356017 11.597986 12.224710 11.763599 12.729025 11 C 6.848336 6.524506 4.474564 4.012538 3.153006 12 C 6.916849 6.805722 3.011920 4.247655 3.755418 13 C 4.689765 6.146924 2.790627 2.416792 2.488862 14 C 3.361562 4.917210 2.991580 1.376441 1.906189 15 C 3.715048 3.693700 2.421496 2.487966 2.935736 16 C 3.599886 2.338396 3.604959 2.809807 3.156758 17 C 4.695675 1.342226 3.992587 4.137899 4.382087 18 C 5.603856 2.405558 3.562678 5.052257 5.334640 19 C 5.807694 3.582650 2.341821 4.867299 5.124427 20 C 5.119093 4.061768 1.350629 3.805147 4.063256 21 C 2.869024 4.863583 3.256425 2.400541 3.206590 22 C 1.742666 5.001758 4.671545 2.913128 3.869966 23 C 1.714717 5.983919 7.059604 4.523083 5.441084 24 C 2.543111 6.106005 6.639596 4.952186 5.916474 25 C 3.989784 7.096861 7.678207 6.408661 7.374822 26 C 4.706869 8.059171 9.024353 7.374213 8.331596 27 C 6.082051 9.111305 10.059344 8.708558 9.671153 28 C 6.767723 9.313593 9.930243 9.180098 10.146274 29 C 6.299608 8.505182 8.730564 8.433372 9.386107 30 C 4.982864 7.368811 7.522596 7.048311 8.000131 31 C 8.198843 10.559354 11.183022 10.608366 11.574144 32 H 7.360148 6.791928 5.438348 4.591508 3.647643 33 H 7.421964 7.288279 2.757648 4.939305 4.599966 34 H 3.023038 2.592366 4.481784 2.430645 2.781915 35 H 6.223081 2.674102 4.491863 6.022681 6.354237 36 H 3.735022 5.607328 3.046013 3.327530 4.058109 37 H 2.446597 6.580418 8.095892 5.294292 6.157840 38 H 4.434277 8.161783 9.376246 7.229182 8.159208 39 H 6.779644 9.923174 11.079835 9.500620 10.453336 40 H 7.123280 8.915089 8.858487 9.049716 9.981887 41 H 4.918319 6.873694 6.585832 6.600803 7.521225 42 H 5.276692 6.504896 2.261502 3.352536 3.523521 43 H 4.703510 6.975539 3.834485 2.600444 2.705157 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354679 0.000000 9 N 8.185735 6.622386 6.151584 0.000000 10 N 15.683312 14.239288 13.681914 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815113 15.415078 12 C 1.322300 2.200081 1.340816 7.197105 14.605382 13 C 3.609925 2.432665 1.452857 4.910623 12.367677 14 C 4.481514 2.872434 2.438885 3.779965 11.382649 15 C 4.929223 3.741286 3.288783 3.587621 10.943391 16 C 5.553518 4.228415 4.209032 3.992864 11.062767 17 C 6.158097 5.194260 5.153948 4.760750 11.236697 18 C 6.438823 5.870809 5.529528 5.005410 11.054949 19 C 5.688308 5.371822 4.760362 4.974348 11.293903 20 C 4.773339 4.274065 3.541537 4.482600 11.393608 21 C 5.782196 4.334908 3.762779 2.408298 9.953454 22 C 7.086916 5.395309 5.048080 1.301417 8.877358 23 C 9.194626 7.255797 7.183830 2.306760 7.768979 24 C 9.303119 7.567963 7.258056 1.376907 6.866136 25 C 10.630411 8.981436 8.587108 2.459074 5.390406 26 C 11.808293 10.040077 9.744802 3.736849 4.831879 27 C 13.042197 11.342397 10.981895 4.876312 3.509264 28 C 13.216861 11.692513 11.194052 5.074426 2.595252 29 C 12.183998 10.806029 10.209684 4.228680 3.510613 30 C 10.857539 9.432649 8.869856 2.845149 4.833406 31 C 14.575519 13.098803 12.564722 6.476459 1.159755 32 H 2.150321 2.100299 3.131170 8.566754 16.166483 33 H 2.149884 3.228152 2.129233 7.344513 14.527658 34 H 5.853198 4.203186 4.460214 4.106158 11.182355 35 H 7.479693 6.953260 6.611696 5.421498 10.748728 36 H 6.033218 4.881986 4.038737 2.569382 9.724382 37 H 10.054822 8.033805 8.076881 3.349518 7.731844 38 H 11.850963 9.952674 9.787220 4.090812 5.633324 39 H 13.952030 12.179346 11.880546 5.838953 3.490691 40 H 12.500490 11.281372 10.589214 4.861725 3.493136 41 H 10.081113 8.808342 8.150732 2.477877 5.650070 42 H 3.933008 3.307388 2.068199 4.962132 12.158548 43 H 4.154896 2.792873 2.084976 5.128211 12.475185 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537594 0.000000 14 C 4.057804 3.615141 1.517752 0.000000 15 C 4.665123 4.126083 2.690407 1.569576 0.000000 16 C 5.054352 5.045623 3.894917 2.590705 1.480374 17 C 5.792064 5.752527 4.993732 3.828188 2.452385 18 C 6.371388 5.898929 5.311703 4.372464 2.813405 19 C 5.845666 4.983862 4.515363 3.891365 2.431946 20 C 4.893566 3.915311 3.184488 2.685756 1.470507 21 C 5.480912 4.795793 2.598836 1.469956 1.583600 22 C 6.613142 6.179072 3.885570 2.621546 2.680585 23 C 8.507388 8.409095 6.088377 4.795003 4.887525 24 C 8.799012 8.383118 6.045435 4.836616 4.720236 25 C 10.198408 9.654525 7.327709 6.190905 5.948867 26 C 11.285726 10.871166 8.492763 7.334806 7.188447 27 C 12.577085 12.064238 9.701466 8.585640 8.356041 28 C 12.885314 12.174727 9.894698 8.853114 8.478016 29 C 11.953533 11.108878 8.921403 7.939128 7.463975 30 C 10.589495 9.805582 7.594212 6.569975 6.133689 31 C 14.281634 13.511541 11.255702 10.248153 9.833349 32 H 1.080193 3.135937 4.463112 4.874483 5.434485 33 H 3.149947 1.079563 2.877022 4.063629 4.431884 34 H 5.117945 5.456191 4.160519 2.759678 2.220106 35 H 7.433679 6.950227 6.347366 5.370232 3.804046 36 H 5.954834 4.895089 2.757273 2.179013 2.211792 37 H 9.280662 9.332881 7.031750 5.736356 5.864529 38 H 11.217912 10.982653 8.579412 7.389064 7.384384 39 H 13.429651 12.999801 10.607469 9.477846 9.305277 40 H 12.378384 11.390162 9.314893 8.419285 7.845123 41 H 9.912733 9.000470 6.897931 5.947635 5.404904 42 H 4.145196 2.666201 1.086450 2.176198 2.903669 43 H 3.903792 3.175362 1.093047 2.120814 3.559833 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412946 1.449704 0.000000 19 C 2.770734 2.379687 1.349505 0.000000 20 C 2.440749 2.731048 2.351352 1.335196 0.000000 21 C 2.639735 3.731200 4.051668 3.634795 2.644964 22 C 3.101239 4.133162 4.636592 4.574342 3.861515 23 C 4.748677 5.587714 6.304095 6.610833 6.126781 24 C 4.820607 5.534787 5.942027 6.128612 5.730800 25 C 6.057953 6.586155 6.798612 7.010534 6.774645 26 C 7.172769 7.701341 8.023776 8.331783 8.101823 27 C 8.361937 8.778682 8.965380 9.276331 9.148151 28 C 8.594902 8.893716 8.852292 9.085071 9.063466 29 C 7.698802 7.957229 7.766903 7.897464 7.906140 30 C 6.390269 6.753574 6.663947 6.770656 6.674839 31 C 9.951879 10.174486 10.047394 10.284435 10.336627 32 H 5.584084 6.248962 6.956187 6.584536 5.737151 33 H 5.523371 6.140149 6.039598 4.948767 3.931286 34 H 1.082030 2.111659 3.398285 3.852577 3.429412 35 H 3.306666 2.186947 1.088400 2.159651 3.326932 36 H 3.479172 4.384175 4.366736 3.691848 2.712018 37 H 5.576873 6.360715 7.164725 7.577302 7.136769 38 H 7.271053 7.890264 8.394283 8.754669 8.444485 39 H 9.246311 9.672973 9.930940 10.292231 10.156022 40 H 8.159579 8.315244 7.938229 7.993766 8.096938 41 H 5.799185 6.123781 5.879580 5.861448 5.785059 42 H 4.303932 5.246190 5.267675 4.263359 2.959866 43 H 4.681606 5.881410 6.294675 5.548313 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540012 1.475885 0.000000 26 C 6.093398 4.721550 3.030111 2.508630 1.400382 27 C 7.278540 5.973941 4.411368 3.779826 2.421907 28 C 7.449888 6.309357 5.210816 4.270904 2.795154 29 C 6.489519 5.520477 4.950542 3.764979 2.421746 30 C 5.130017 4.135593 3.768225 2.485830 1.399849 31 C 8.828072 7.727499 6.622267 5.706386 4.230651 32 H 6.306801 7.326950 9.050529 9.462737 10.891041 33 H 5.012068 6.463527 8.798370 8.610857 9.787094 34 H 2.964115 3.082736 4.318840 4.694246 6.024121 35 H 4.879181 5.269233 6.686437 6.235565 6.900093 36 H 1.085153 2.128072 4.478494 3.909078 4.945373 37 H 4.932031 3.482942 1.080072 2.210753 2.943494 38 H 6.288641 4.841099 2.739093 2.738036 2.162194 39 H 8.220135 6.866032 5.073353 4.653929 3.404737 40 H 6.950214 6.156213 5.889924 4.632596 3.404626 41 H 4.479534 3.740981 4.033409 2.677372 2.146821 42 H 2.758499 4.154248 6.488569 6.216925 7.366921 43 H 3.075838 4.110066 6.089241 6.142215 7.426993 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412594 2.787701 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920410 13.238160 13.615098 12.733365 11.359470 33 H 11.057744 12.182157 12.177361 11.042195 9.794328 34 H 6.994764 8.256953 8.663583 7.911308 6.584059 35 H 8.078761 8.898794 8.693109 7.617527 6.647402 36 H 6.249350 7.317700 7.317620 6.245714 4.958553 37 H 2.924275 4.254501 5.284141 5.303616 4.303891 38 H 1.084380 2.131482 3.384946 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609840 9.729642 9.773446 8.703622 7.437234 43 H 8.496280 9.720372 9.999815 9.115092 7.800403 31 32 33 34 35 31 C 0.000000 32 H 15.024433 0.000000 33 H 13.466164 4.165298 0.000000 34 H 10.051940 5.513880 6.078176 0.000000 35 H 9.798411 7.985872 7.036775 4.190488 0.000000 36 H 8.635299 6.878207 4.878371 3.973544 5.126616 37 H 6.624226 9.745082 9.776396 5.020602 7.487364 38 H 4.583604 11.783130 11.263382 6.933082 8.520449 39 H 2.674758 14.053472 13.154441 9.060932 9.851840 40 H 2.675944 13.200029 11.229107 8.494963 7.712038 41 H 4.597454 10.727473 8.922335 6.146807 5.894459 42 H 11.080960 5.194392 2.573179 4.780663 6.249041 43 H 11.362349 4.810602 3.530630 4.759374 7.313350 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588355 2.281584 0.000000 39 H 8.308011 4.708996 2.455021 0.000000 40 H 6.575935 6.321259 4.955649 4.301348 0.000000 41 H 4.178254 4.774440 4.294951 4.954973 2.477011 42 H 2.494201 7.495643 8.824419 10.685729 8.980907 43 H 3.216647 6.968729 8.502620 10.572987 9.570403 41 42 43 41 H 0.000000 42 H 6.641617 0.000000 43 H 7.199645 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248744 0.0642519 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8915149043 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8573978188 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000011 -0.000008 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2650. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2478 1685. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2650. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2268 2152. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001500 -0.000000341 0.000000081 2 9 -0.000000209 -0.000002266 -0.000000168 3 9 -0.000001340 0.000001012 -0.000000030 4 8 0.000001407 0.000000490 0.000000044 5 1 0.000001459 0.000000598 0.000000099 6 7 0.000000318 0.000001712 0.000000047 7 7 0.000001288 0.000001426 0.000000153 8 7 0.000000239 0.000001705 0.000000084 9 7 -0.000000205 0.000000049 -0.000000036 10 7 -0.000001474 -0.000001402 -0.000000120 11 6 0.000000873 0.000001283 0.000000013 12 6 0.000000067 0.000001940 0.000000296 13 6 0.000000473 0.000001682 0.000000080 14 6 0.000000632 0.000001247 0.000000116 15 6 -0.000000350 -0.000000261 0.000000141 16 6 0.000000170 -0.000000795 -0.000000098 17 6 -0.000000470 -0.000001422 -0.000000099 18 6 -0.000001659 -0.000001323 -0.000000199 19 6 -0.000001782 -0.000000437 -0.000000246 20 6 -0.000000697 0.000000345 0.000000110 21 6 0.000000057 0.000000630 -0.000000044 22 6 0.000000352 0.000000134 0.000000115 23 6 0.000001244 -0.000000614 0.000000051 24 6 0.000000650 -0.000000446 0.000000020 25 6 0.000000032 -0.000000688 -0.000000039 26 6 0.000000551 -0.000000962 0.000000053 27 6 0.000000164 -0.000001133 -0.000000085 28 6 -0.000000743 -0.000000999 -0.000000044 29 6 -0.000001237 -0.000000769 -0.000000082 30 6 -0.000000846 -0.000000457 -0.000000035 31 6 -0.000001043 -0.000001288 -0.000000336 32 1 0.000001484 0.000001061 0.000000116 33 1 -0.000000682 0.000002320 0.000000050 34 1 0.000000758 -0.000000943 0.000000106 35 1 -0.000001785 -0.000001834 -0.000000198 36 1 -0.000000349 0.000000933 0.000000006 37 1 0.000001835 -0.000001010 0.000000077 38 1 0.000001323 -0.000001059 0.000000039 39 1 0.000000620 -0.000001405 -0.000000037 40 1 -0.000001925 -0.000000637 -0.000000167 41 1 -0.000001204 -0.000000289 -0.000000078 42 1 -0.000000304 0.000001990 0.000000118 43 1 0.000000806 0.000002223 0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002320 RMS 0.000000919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000058 Search for a local minimum. Step number 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= -6.82D-12 DEPred=-4.33D-11 R= 1.58D-01 Trust test= 1.58D-01 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-5.21910318D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99651191D-03 Quartic linear search produced a step of -0.48832. Iteration 1 RMS(Cart)= 0.00001935 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24034 0.00000 0.00000 0.00000 0.00000 3.24034 R3 2.53644 0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 -0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 0.00000 0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 0.00000 0.00000 -0.00000 0.00000 2.60110 R7 2.55982 0.00000 -0.00000 0.00000 0.00000 2.55982 R8 2.49879 0.00000 0.00000 -0.00000 0.00000 2.49879 R9 2.55997 -0.00000 -0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 0.00000 0.00000 -0.00000 0.00000 2.49655 R11 2.53378 -0.00000 -0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 0.00000 -0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 -0.00000 -0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 0.00000 0.00000 0.00000 0.00000 2.19162 R16 2.04127 0.00000 0.00000 0.00000 0.00000 2.04127 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 -0.00000 -0.00000 0.00000 -0.00000 2.86814 R19 2.05309 0.00000 -0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 -0.00000 0.00000 0.00000 0.00000 2.96607 R22 2.77781 0.00000 -0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 0.00000 -0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 0.00000 0.00000 -0.00000 0.00000 2.77886 R25 2.99257 -0.00000 -0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 0.00000 0.00000 -0.00000 0.00000 2.54414 R27 2.04474 -0.00000 0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 -0.00000 -0.00000 -0.00000 -0.00000 2.73954 R29 2.55019 0.00000 0.00000 0.00000 0.00000 2.55020 R30 2.05678 -0.00000 0.00000 0.00000 0.00000 2.05678 R31 2.52315 0.00000 0.00000 0.00000 0.00000 2.52315 R32 2.79136 0.00000 0.00000 0.00000 0.00000 2.79137 R33 2.05064 0.00000 0.00000 0.00000 0.00000 2.05064 R34 2.58389 -0.00000 -0.00000 0.00000 -0.00000 2.58389 R35 2.04104 0.00000 -0.00000 0.00000 0.00000 2.04104 R36 2.78902 -0.00000 -0.00000 -0.00000 -0.00000 2.78902 R37 2.64634 0.00000 0.00000 -0.00000 0.00000 2.64634 R38 2.64533 0.00000 0.00000 -0.00000 0.00000 2.64533 R39 2.61822 -0.00000 -0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 0.00000 0.00000 -0.00000 0.00000 2.04918 R41 2.64485 -0.00000 -0.00000 0.00000 -0.00000 2.64485 R42 2.04842 -0.00000 -0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 -0.00000 -0.00000 0.00000 -0.00000 2.64369 R44 2.71270 -0.00000 -0.00000 -0.00000 -0.00000 2.71270 R45 2.61928 -0.00000 -0.00000 -0.00000 -0.00000 2.61928 R46 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.55370 -0.00000 0.00000 -0.00000 -0.00000 1.55370 A2 1.86579 0.00000 -0.00000 -0.00000 -0.00000 1.86579 A3 1.79392 0.00000 0.00000 0.00000 0.00000 1.79392 A4 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A5 1.90961 -0.00000 0.00000 0.00000 0.00000 1.90961 A6 2.09550 0.00000 0.00000 -0.00000 0.00000 2.09550 A7 2.27783 0.00000 -0.00000 0.00000 -0.00000 2.27783 A8 1.94999 0.00000 -0.00000 -0.00000 -0.00000 1.94999 A9 2.00108 -0.00000 -0.00000 -0.00000 -0.00000 2.00108 A10 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A11 2.12379 0.00000 0.00000 -0.00000 0.00000 2.12379 A12 1.92690 -0.00000 -0.00000 -0.00000 -0.00000 1.92690 A13 2.21214 -0.00000 0.00000 0.00000 0.00000 2.21214 A14 2.14415 0.00000 0.00000 -0.00000 0.00000 2.14415 A15 1.92601 -0.00000 -0.00000 -0.00000 -0.00000 1.92600 A16 1.88853 0.00000 0.00000 0.00000 0.00000 1.88853 A17 1.90492 0.00000 0.00000 -0.00000 0.00000 1.90492 A18 1.96016 0.00000 0.00000 -0.00000 0.00000 1.96016 A19 1.87680 -0.00000 -0.00000 -0.00000 -0.00000 1.87680 A20 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A21 1.97487 -0.00000 -0.00000 -0.00000 -0.00000 1.97487 A22 2.00860 -0.00000 -0.00000 0.00000 -0.00000 2.00859 A23 2.00633 -0.00000 0.00000 0.00000 0.00000 2.00633 A24 2.11608 0.00000 0.00000 -0.00000 0.00000 2.11608 A25 2.10962 0.00000 0.00000 0.00000 0.00000 2.10962 A26 2.02926 0.00000 -0.00000 -0.00000 -0.00000 2.02926 A27 2.16578 -0.00000 -0.00000 -0.00000 -0.00000 2.16578 A28 1.94794 0.00000 0.00000 0.00000 0.00000 1.94794 A29 2.07592 -0.00000 0.00000 -0.00000 0.00000 2.07592 A30 2.09364 -0.00000 0.00000 0.00000 0.00000 2.09364 A31 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A32 2.08174 -0.00000 0.00000 0.00000 0.00000 2.08174 A33 2.10196 -0.00000 -0.00000 -0.00000 -0.00000 2.10196 A34 2.10946 0.00000 -0.00000 -0.00000 -0.00000 2.10946 A35 2.07600 -0.00000 0.00000 -0.00000 0.00000 2.07600 A36 2.08154 -0.00000 0.00000 0.00000 0.00000 2.08154 A37 2.03166 -0.00000 0.00000 0.00000 0.00000 2.03167 A38 2.06487 0.00000 -0.00000 -0.00000 -0.00000 2.06487 A39 2.17064 -0.00000 -0.00000 -0.00000 -0.00000 2.17064 A40 2.13431 0.00000 -0.00000 -0.00000 -0.00000 2.13431 A41 2.06297 0.00000 -0.00000 -0.00000 -0.00000 2.06297 A42 2.11820 0.00000 -0.00000 -0.00000 -0.00000 2.11820 A43 2.09610 -0.00000 0.00000 0.00000 0.00000 2.09611 A44 2.19267 0.00000 0.00000 0.00000 0.00000 2.19267 A45 2.02851 -0.00000 -0.00000 -0.00000 -0.00000 2.02851 A46 2.13351 -0.00000 0.00000 -0.00000 -0.00000 2.13351 A47 1.92954 0.00000 0.00000 0.00000 0.00000 1.92954 A48 1.94413 -0.00000 -0.00000 0.00000 0.00000 1.94413 A49 1.99225 -0.00000 0.00000 0.00000 0.00000 1.99225 A50 2.19586 0.00000 0.00000 -0.00000 0.00000 2.19586 A51 2.09498 -0.00000 -0.00000 0.00000 -0.00000 2.09498 A52 1.93209 -0.00000 -0.00000 -0.00000 -0.00000 1.93209 A53 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A54 2.24820 -0.00000 -0.00000 -0.00000 -0.00000 2.24820 A55 1.99670 0.00000 0.00000 0.00000 0.00000 1.99670 A56 2.07765 0.00000 -0.00000 0.00000 -0.00000 2.07765 A57 2.20879 -0.00000 0.00000 -0.00000 -0.00000 2.20879 A58 2.11891 -0.00000 -0.00000 -0.00000 -0.00000 2.11891 A59 2.08757 0.00000 -0.00000 0.00000 -0.00000 2.08757 A60 2.07671 0.00000 0.00000 0.00000 0.00000 2.07671 A61 2.10775 -0.00000 -0.00000 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0.00000 -0.00001 -0.03496 D40 -2.58470 0.00000 0.00000 0.00000 0.00000 -2.58470 D41 2.44943 -0.00000 -0.00001 -0.00000 -0.00001 2.44943 D42 -0.10031 -0.00000 0.00000 0.00000 0.00000 -0.10031 D43 0.07800 -0.00000 0.00000 -0.00000 0.00000 0.07801 D44 2.67106 -0.00000 -0.00000 -0.00000 -0.00000 2.67106 D45 -2.39295 -0.00000 0.00000 -0.00000 -0.00000 -2.39295 D46 0.20011 0.00000 -0.00000 -0.00000 -0.00000 0.20010 D47 -2.89969 0.00000 0.00002 0.00000 0.00002 -2.89967 D48 0.25882 0.00000 0.00002 0.00000 0.00002 0.25885 D49 -0.27818 0.00000 0.00001 0.00000 0.00001 -0.27817 D50 2.88034 0.00000 0.00001 0.00000 0.00001 2.88035 D51 2.27672 0.00000 0.00002 0.00000 0.00002 2.27674 D52 -0.84795 0.00000 0.00002 0.00000 0.00002 -0.84793 D53 0.06503 -0.00000 -0.00002 -0.00000 -0.00003 0.06500 D54 3.09161 -0.00000 -0.00002 -0.00000 -0.00002 3.09159 D55 -2.50838 0.00000 -0.00001 -0.00000 -0.00001 -2.50840 D56 0.51820 -0.00000 -0.00001 -0.00000 -0.00001 0.51819 D57 1.22661 0.00000 -0.00002 -0.00000 -0.00003 1.22658 D58 -2.03000 -0.00000 -0.00002 -0.00000 -0.00003 -2.03002 D59 -0.22248 -0.00000 -0.00001 -0.00000 -0.00001 -0.22249 D60 -2.56453 -0.00000 -0.00001 -0.00000 -0.00001 -2.56454 D61 2.28300 -0.00000 0.00000 0.00000 0.00000 2.28300 D62 -0.05905 -0.00000 0.00000 0.00000 0.00000 -0.05905 D63 3.13257 -0.00000 -0.00000 0.00000 -0.00000 3.13257 D64 -0.20337 -0.00000 -0.00001 -0.00000 -0.00001 -0.20337 D65 -0.02615 -0.00000 -0.00000 -0.00000 -0.00000 -0.02615 D66 2.92110 -0.00000 -0.00000 -0.00000 -0.00000 2.92110 D67 -2.83580 -0.00000 -0.00000 -0.00000 -0.00000 -2.83580 D68 0.48865 0.00000 -0.00000 -0.00000 -0.00000 0.48865 D69 0.49639 -0.00000 -0.00000 -0.00000 -0.00000 0.49638 D70 -2.46235 0.00000 -0.00000 -0.00000 -0.00000 -2.46235 D71 -0.26150 0.00000 0.00000 -0.00000 -0.00000 -0.26150 D72 2.68491 -0.00000 -0.00000 -0.00000 -0.00000 2.68491 D73 2.76702 -0.00000 0.00001 0.00000 0.00001 2.76703 D74 -0.25585 0.00000 0.00001 0.00000 0.00001 -0.25584 D75 -0.07128 0.00000 -0.00001 0.00000 -0.00000 -0.07128 D76 3.05462 0.00000 -0.00001 0.00001 -0.00000 3.05461 D77 1.26039 -0.00000 -0.00001 0.00000 -0.00000 1.26039 D78 -1.89690 -0.00000 -0.00001 0.00001 -0.00000 -1.89690 D79 -2.68654 0.00000 -0.00000 0.00000 -0.00000 -2.68654 D80 0.43936 0.00000 -0.00001 0.00001 -0.00000 0.43936 D81 0.00837 0.00000 0.00000 0.00000 0.00000 0.00837 D82 3.13965 0.00000 0.00000 -0.00000 0.00000 3.13965 D83 -3.12118 0.00000 0.00000 0.00000 0.00000 -3.12118 D84 0.01010 0.00000 0.00000 -0.00000 0.00000 0.01011 D85 -2.95285 0.00000 0.00001 -0.00000 0.00001 -2.95284 D86 0.18927 0.00000 0.00001 -0.00000 0.00000 0.18927 D87 0.19948 0.00000 0.00001 -0.00000 0.00000 0.19949 D88 -2.94159 0.00000 0.00000 -0.00000 0.00000 -2.94159 D89 -3.13219 -0.00000 -0.00000 0.00000 -0.00000 -3.13220 D90 0.02199 -0.00000 -0.00000 0.00000 -0.00000 0.02199 D91 0.00888 -0.00000 -0.00000 0.00000 0.00000 0.00888 D92 -3.12012 0.00000 0.00000 0.00000 0.00000 -3.12012 D93 3.13415 0.00000 0.00000 -0.00000 0.00000 3.13416 D94 -0.00644 0.00000 0.00000 -0.00000 0.00000 -0.00643 D95 -0.00693 0.00000 0.00000 -0.00000 0.00000 -0.00693 D96 3.13567 -0.00000 -0.00000 -0.00000 -0.00000 3.13567 D97 -0.00477 0.00000 -0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14009 0.00000 0.00000 -0.00000 0.00000 -3.14008 D99 3.12443 -0.00000 -0.00000 0.00000 -0.00000 3.12443 D100 -0.01088 -0.00000 -0.00000 0.00000 -0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 -0.00000 0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 -0.00000 0.00000 -3.13954 D103 3.13395 -0.00000 -0.00000 -0.00000 -0.00000 3.13395 D104 -0.00421 -0.00000 0.00000 -0.00000 0.00000 -0.00421 D105 0.00330 -0.00000 -0.00000 0.00000 -0.00000 0.00330 D106 -3.14002 0.00000 0.00000 -0.00000 0.00000 -3.14002 D107 3.14146 -0.00000 -0.00000 0.00000 -0.00000 3.14145 D108 -0.00186 -0.00000 -0.00000 0.00000 -0.00000 -0.00186 D109 0.00091 0.00000 -0.00000 -0.00000 -0.00000 0.00091 D110 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D111 -3.13895 -0.00000 -0.00000 0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 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 0.000019 0.000004 NO Predicted change in Energy=-1.643019D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695255 5.257334 7.294682 2 9 0 -1.100810 8.022633 3.890946 3 9 0 3.912782 9.708388 3.997494 4 8 0 3.114903 5.640135 4.848039 5 1 0 3.295271 5.419608 3.912559 6 7 0 5.250512 7.453943 0.932566 7 7 0 4.383842 6.031073 2.448335 8 7 0 4.972034 7.081512 3.069432 9 7 0 2.056577 7.510318 8.469266 10 7 0 -0.504540 9.396256 15.391921 11 6 0 4.574710 6.304213 1.169933 12 6 0 5.477675 7.916558 2.150295 13 6 0 4.954534 7.172642 4.519323 14 6 0 3.552125 6.930101 5.046574 15 6 0 2.440540 8.033170 4.940779 16 6 0 1.079868 7.561365 4.598031 17 6 0 0.133636 8.438796 4.214243 18 6 0 0.374054 9.858597 4.381579 19 6 0 1.662484 10.257965 4.341372 20 6 0 2.679062 9.399447 4.452124 21 6 0 3.098831 7.552783 6.298597 22 6 0 2.318429 6.883488 7.359219 23 6 0 1.041552 5.476955 8.864616 24 6 0 1.332555 6.725921 9.338971 25 6 0 0.939173 7.282751 10.647950 26 6 0 0.403048 6.470691 11.655024 27 6 0 0.027904 7.009343 12.875161 28 6 0 0.191248 8.379796 13.107622 29 6 0 0.732473 9.200508 12.112305 30 6 0 1.102105 8.651016 10.894687 31 6 0 -0.193558 8.942232 14.371047 32 1 0 4.213582 5.650004 0.389924 33 1 0 5.989143 8.831501 2.408629 34 1 0 0.850601 6.506684 4.674686 35 1 0 -0.454852 10.488565 4.698864 36 1 0 3.738266 8.328415 6.707345 37 1 0 0.478260 4.686899 9.339032 38 1 0 0.285155 5.404503 11.496202 39 1 0 -0.385019 6.373624 13.649989 40 1 0 0.859583 10.261540 12.294753 41 1 0 1.521825 9.280142 10.119005 42 1 0 5.338633 8.148613 4.802738 43 1 0 5.601548 6.395970 4.935141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200988 0.000000 3 F 5.966637 5.290484 0.000000 4 O 2.854471 4.936046 4.232105 0.000000 5 H 3.745016 5.108985 4.333840 0.977900 0.000000 6 N 7.611929 7.029560 4.033091 4.814733 4.103882 7 N 5.595914 6.010727 4.018014 2.742557 1.924273 8 N 5.649570 6.200002 2.980569 2.947871 2.506855 9 N 2.566346 5.585031 5.317307 4.210810 5.164205 10 N 9.356017 11.598052 12.224694 11.763599 12.729024 11 C 6.848341 6.524447 4.474556 4.012543 3.153013 12 C 6.916856 6.805702 3.011924 4.247660 3.755426 13 C 4.689768 6.146913 2.790620 2.416791 2.488865 14 C 3.361563 4.917205 2.991574 1.376442 1.906189 15 C 3.715047 3.693700 2.421495 2.487967 2.935730 16 C 3.599887 2.338395 3.604963 2.809803 3.156740 17 C 4.695684 1.342226 3.992591 4.137891 4.382059 18 C 5.603870 2.405558 3.562679 5.052253 5.334615 19 C 5.807704 3.582651 2.341821 4.867297 5.124410 20 C 5.119093 4.061769 1.350629 3.805145 4.063246 21 C 2.869024 4.863591 3.256412 2.400541 3.206588 22 C 1.742666 5.001776 4.671533 2.913130 3.869966 23 C 1.714717 5.983944 7.059594 4.523086 5.441086 24 C 2.543111 6.106039 6.639583 4.952188 5.916474 25 C 3.989784 7.096905 7.678193 6.408663 7.374822 26 C 4.706869 8.059220 9.024338 7.374214 8.331596 27 C 6.082051 9.111360 10.059329 8.708559 9.671153 28 C 6.767723 9.313652 9.930227 9.180099 10.146274 29 C 6.299608 8.505238 8.730548 8.433374 9.386106 30 C 4.982864 7.368859 7.522580 7.048313 8.000131 31 C 8.198842 10.559417 11.183006 10.608366 11.574143 32 H 7.360153 6.791854 5.438338 4.591512 3.647648 33 H 7.421971 7.288276 2.757662 4.939311 4.599975 34 H 3.023028 2.592364 4.481790 2.430642 2.781903 35 H 6.223103 2.674101 4.491862 6.022680 6.354213 36 H 3.735023 5.607340 3.045994 3.327529 4.058107 37 H 2.446597 6.580442 8.095883 5.294295 6.157842 38 H 4.434277 8.161827 9.376232 7.229182 8.159208 39 H 6.779644 9.923231 11.079820 9.500621 10.453336 40 H 7.123281 8.915145 8.858471 9.049718 9.981887 41 H 4.918319 6.873738 6.585816 6.600806 7.521224 42 H 5.276693 6.504895 2.261496 3.352535 3.523524 43 H 4.703515 6.975527 3.834478 2.600438 2.705157 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185734 6.622382 6.151583 0.000000 10 N 15.683308 14.239283 13.681910 7.618349 0.000000 11 C 1.354596 1.321116 2.090491 7.815110 15.415073 12 C 1.322301 2.200080 1.340816 7.197106 14.605378 13 C 3.609925 2.432666 1.452857 4.910625 12.367674 14 C 4.481516 2.872429 2.438884 3.779965 11.382648 15 C 4.929221 3.741269 3.288777 3.587620 10.943394 16 C 5.553508 4.228384 4.209018 3.992871 11.062786 17 C 6.158064 5.194209 5.153921 4.760776 11.236747 18 C 6.438781 5.870756 5.529499 5.005445 11.055014 19 C 5.688272 5.371778 4.760336 4.974373 11.293945 20 C 4.773325 4.274037 3.541523 4.482603 11.393617 21 C 5.782195 4.334902 3.762777 2.408299 9.953453 22 C 7.086918 5.395306 5.048080 1.301417 8.877357 23 C 9.194632 7.255799 7.183833 2.306760 7.768979 24 C 9.303121 7.567961 7.258056 1.376907 6.866135 25 C 10.630411 8.981433 8.587107 2.459074 5.390406 26 C 11.808294 10.040075 9.744800 3.736849 4.831879 27 C 13.042197 11.342395 10.981893 4.876311 3.509264 28 C 13.216859 11.692509 11.194049 5.074426 2.595252 29 C 12.183995 10.806023 10.209681 4.228680 3.510613 30 C 10.857537 9.432643 8.869854 2.845150 4.833406 31 C 14.575516 13.098797 12.564717 6.476458 1.159756 32 H 2.150321 2.100299 3.131170 8.566750 16.166478 33 H 2.149884 3.228152 2.129233 7.344516 14.527655 34 H 5.853202 4.203170 4.460210 4.106153 11.182360 35 H 7.479647 6.953206 6.611668 5.421546 10.748818 36 H 6.033213 4.881979 4.038733 2.569382 9.724379 37 H 10.054829 8.033808 8.076884 3.349518 7.731844 38 H 11.850966 9.952674 9.787219 4.090811 5.633324 39 H 13.952031 12.179345 11.880544 5.838952 3.490690 40 H 12.500486 11.281365 10.589210 4.861725 3.493136 41 H 10.081110 8.808336 8.150730 2.477878 5.650069 42 H 3.933009 3.307388 2.068199 4.962131 12.158540 43 H 4.154893 2.792877 2.084976 5.128219 12.475187 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057802 3.615145 1.517752 0.000000 15 C 4.665110 4.126087 2.690409 1.569578 0.000000 16 C 5.054326 5.045621 3.894912 2.590702 1.480373 17 C 5.792012 5.752510 4.993724 3.828185 2.452385 18 C 6.371329 5.898906 5.311698 4.372464 2.813407 19 C 5.845617 4.983842 4.515360 3.891366 2.431949 20 C 4.893540 3.915305 3.184486 2.685755 1.470507 21 C 5.480906 4.795794 2.598838 1.469956 1.583599 22 C 6.613140 6.179075 3.885573 2.621547 2.680584 23 C 8.507392 8.409100 6.088380 4.795004 4.887525 24 C 8.799011 8.383120 6.045437 4.836616 4.720236 25 C 10.198406 9.654526 7.327710 6.190905 5.948868 26 C 11.285726 10.871166 8.492762 7.334805 7.188449 27 C 12.577084 12.064237 9.701464 8.585639 8.356043 28 C 12.885310 12.174725 9.894696 8.853113 8.478018 29 C 11.953528 11.108876 8.921403 7.939128 7.463977 30 C 10.589490 9.805582 7.594213 6.569975 6.133690 31 C 14.281629 13.511538 11.255699 10.248152 9.833352 32 H 1.080193 3.135937 4.463112 4.874480 5.434468 33 H 3.149947 1.079563 2.877022 4.063635 4.431896 34 H 5.117937 5.456199 4.160518 2.759676 2.220106 35 H 7.433617 6.950202 6.347365 5.370236 3.804049 36 H 5.954827 4.895087 2.757274 2.179012 2.211791 37 H 9.280667 9.332887 7.031753 5.736358 5.864528 38 H 11.217914 10.982653 8.579409 7.389063 7.384385 39 H 13.429651 12.999800 10.607466 9.477844 9.305279 40 H 12.378377 11.390160 9.314893 8.419285 7.845125 41 H 9.912727 9.000470 6.897934 5.947636 5.404905 42 H 4.145197 2.666202 1.086450 2.176198 2.903675 43 H 3.903793 3.175358 1.093047 2.120813 3.559835 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770735 2.379688 1.349505 0.000000 20 C 2.440750 2.731049 2.351352 1.335196 0.000000 21 C 2.639736 3.731210 4.051684 3.634808 2.644964 22 C 3.101243 4.133179 4.636616 4.574359 3.861516 23 C 4.748682 5.587735 6.304123 6.610851 6.126783 24 C 4.820615 5.534816 5.942064 6.128637 5.730803 25 C 6.057965 6.586191 6.798659 7.010565 6.774650 26 C 7.172782 7.701379 8.023824 8.331815 8.101829 27 C 8.361952 8.778725 8.965434 9.276366 9.148158 28 C 8.594918 8.893761 8.852350 9.085109 9.063474 29 C 7.698817 7.957273 7.766960 7.897503 7.906147 30 C 6.390282 6.753613 6.663999 6.770691 6.674845 31 C 9.951896 10.174535 10.047456 10.284475 10.336635 32 H 5.584051 6.248898 6.956115 6.584477 5.737120 33 H 5.523379 6.140148 6.039594 4.948765 3.931294 34 H 1.082030 2.111658 3.398283 3.852578 3.429414 35 H 3.306665 2.186945 1.088400 2.159651 3.326932 36 H 3.479174 4.384187 4.366758 3.691865 2.712020 37 H 5.576878 6.360735 7.164751 7.577319 7.136771 38 H 7.271065 7.890299 8.394327 8.754698 8.444490 39 H 9.246327 9.673016 9.930995 10.292266 10.156029 40 H 8.159595 8.315289 7.938288 7.993806 8.096946 41 H 5.799196 6.123818 5.879630 5.861482 5.785065 42 H 4.303934 5.246191 5.267682 4.263367 2.959871 43 H 4.681600 5.881402 6.294673 5.548314 4.218425 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540012 1.475885 0.000000 26 C 6.093397 4.721549 3.030111 2.508630 1.400382 27 C 7.278539 5.973941 4.411368 3.779826 2.421907 28 C 7.449887 6.309356 5.210816 4.270903 2.795154 29 C 6.489519 5.520477 4.950542 3.764978 2.421746 30 C 5.130017 4.135593 3.768225 2.485830 1.399849 31 C 8.828071 7.727498 6.622267 5.706386 4.230650 32 H 6.306794 7.326948 9.050532 9.462735 10.891039 33 H 5.012073 6.463532 8.798375 8.610861 9.787096 34 H 2.964110 3.082729 4.318833 4.694242 6.024120 35 H 4.879203 5.269265 6.686475 6.235616 6.900158 36 H 1.085153 2.128072 4.478494 3.909077 4.945372 37 H 4.932031 3.482942 1.080072 2.210753 2.943493 38 H 6.288639 4.841098 2.739093 2.738035 2.162194 39 H 8.220134 6.866031 5.073353 4.653928 3.404737 40 H 6.950215 6.156213 5.889924 4.632596 3.404626 41 H 4.479536 3.740982 4.033409 2.677372 2.146821 42 H 2.758500 4.154248 6.488569 6.216923 7.366918 43 H 3.075845 4.110073 6.089247 6.142222 7.426999 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412595 2.787701 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454822 3.721374 32 H 11.920410 13.238159 13.615094 12.733359 11.359463 33 H 11.057744 12.182157 12.177360 11.042196 9.794330 34 H 6.994764 8.256955 8.663586 7.911310 6.584059 35 H 8.078828 8.898869 8.693191 7.617607 6.647475 36 H 6.249347 7.317697 7.317617 6.245713 4.958553 37 H 2.924276 4.254501 5.284140 5.303616 4.303890 38 H 1.084380 2.131483 3.384946 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609835 9.729636 9.773440 8.703619 7.437232 43 H 8.496283 9.720374 9.999819 9.115098 7.800411 31 32 33 34 35 31 C 0.000000 32 H 15.024428 0.000000 33 H 13.466161 4.165298 0.000000 34 H 10.051944 5.513866 6.078191 0.000000 35 H 9.798497 7.985794 7.036769 4.190485 0.000000 36 H 8.635296 6.878199 4.878371 3.973540 5.126645 37 H 6.624226 9.745087 9.776402 5.020596 7.487401 38 H 4.583604 11.783133 11.263382 6.933082 8.520511 39 H 2.674758 14.053472 13.154440 9.060935 9.851917 40 H 2.675944 13.200020 11.229107 8.494966 7.712121 41 H 4.597454 10.727464 8.922338 6.146806 5.894529 42 H 11.080953 5.194392 2.573180 4.780665 6.249051 43 H 11.362351 4.810604 3.530623 4.759369 7.313354 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588352 2.281585 0.000000 39 H 8.308008 4.708996 2.455021 0.000000 40 H 6.575934 6.321259 4.955649 4.301348 0.000000 41 H 4.178256 4.774439 4.294951 4.954973 2.477011 42 H 2.494200 7.495642 8.824412 10.685721 8.980904 43 H 3.216655 6.968735 8.502621 10.572988 9.570410 41 42 43 41 H 0.000000 42 H 6.641618 0.000000 43 H 7.199656 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248744 0.0642518 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8914467728 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8573296812 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000004 -0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1443. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2170 428. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1443. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2450 2230. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001530 -0.000000276 0.000000098 2 9 -0.000000168 -0.000002261 -0.000000093 3 9 -0.000001330 0.000001008 -0.000000112 4 8 0.000001308 0.000000561 0.000000135 5 1 0.000001557 0.000000615 0.000000123 6 7 0.000000172 0.000001713 0.000000146 7 7 0.000001236 0.000001117 0.000000095 8 7 0.000000464 0.000001708 0.000000267 9 7 0.000000019 0.000000005 -0.000000018 10 7 -0.000001466 -0.000001438 -0.000000287 11 6 0.000001143 0.000001458 0.000000048 12 6 -0.000000115 0.000002009 -0.000000076 13 6 0.000000289 0.000001715 0.000000209 14 6 0.000000444 0.000000905 0.000000011 15 6 -0.000000026 -0.000000018 -0.000000070 16 6 0.000000043 -0.000000792 -0.000000124 17 6 -0.000000556 -0.000001403 -0.000000068 18 6 -0.000001249 -0.000001165 -0.000000089 19 6 -0.000001717 -0.000000671 0.000000018 20 6 -0.000001230 0.000000466 -0.000000170 21 6 0.000000040 0.000000607 0.000000107 22 6 0.000000440 0.000000106 -0.000000021 23 6 0.000001367 -0.000000665 0.000000061 24 6 0.000000413 -0.000000467 0.000000058 25 6 0.000000095 -0.000000645 -0.000000006 26 6 0.000000597 -0.000000934 -0.000000043 27 6 0.000000171 -0.000001335 -0.000000117 28 6 -0.000000688 -0.000001098 -0.000000244 29 6 -0.000001169 -0.000000641 -0.000000257 30 6 -0.000000806 -0.000000577 -0.000000088 31 6 -0.000001237 -0.000001066 0.000000282 32 1 0.000001518 0.000001075 0.000000178 33 1 -0.000000699 0.000002377 0.000000089 34 1 0.000000785 -0.000001038 -0.000000061 35 1 -0.000001822 -0.000001843 -0.000000142 36 1 -0.000000477 0.000001031 0.000000037 37 1 0.000001848 -0.000001010 0.000000070 38 1 0.000001290 -0.000001040 0.000000043 39 1 0.000000553 -0.000001392 0.000000002 40 1 -0.000001939 -0.000000599 -0.000000126 41 1 -0.000001204 -0.000000283 -0.000000083 42 1 -0.000000283 0.000002010 0.000000048 43 1 0.000000861 0.000002174 0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002377 RMS 0.000000920 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 0.000000074 Search for a local minimum. Step number 153 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 DE= 4.59D-11 DEPred=-1.64D-11 R=-2.80D+00 Trust test=-2.80D+00 RLast= 9.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-1.32635177D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29012 0.70988 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001745 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 -0.00000 0.00000 0.00000 3.29316 R2 3.24034 0.00000 -0.00000 0.00000 0.00000 3.24034 R3 2.53644 -0.00000 -0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 -0.00000 -0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 0.00000 0.00000 -0.00000 0.00000 1.84796 R6 2.60110 -0.00000 -0.00000 0.00000 0.00000 2.60110 R7 2.55982 -0.00000 -0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 -0.00000 -0.00000 0.00000 -0.00000 2.49879 R9 2.55997 0.00000 0.00000 -0.00000 0.00000 2.55997 R10 2.49655 0.00000 -0.00000 0.00000 0.00000 2.49655 R11 2.53378 0.00000 0.00000 -0.00000 0.00000 2.53378 R12 2.74550 0.00000 -0.00000 0.00000 0.00000 2.74550 R13 2.45932 0.00000 0.00000 -0.00000 0.00000 2.45932 R14 2.60198 0.00000 0.00000 -0.00000 0.00000 2.60198 R15 2.19162 -0.00000 -0.00000 0.00000 -0.00000 2.19162 R16 2.04127 -0.00000 -0.00000 0.00000 -0.00000 2.04127 R17 2.04008 0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86814 -0.00000 0.00000 -0.00000 0.00000 2.86814 R19 2.05309 0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 0.00000 -0.00000 -0.00000 -0.00000 2.96607 R22 2.77781 0.00000 0.00000 0.00000 0.00000 2.77781 R23 2.79750 0.00000 0.00000 0.00000 0.00000 2.79750 R24 2.77886 0.00000 -0.00000 0.00000 0.00000 2.77886 R25 2.99257 -0.00000 0.00000 -0.00000 0.00000 2.99257 R26 2.54414 0.00000 -0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R28 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R29 2.55020 -0.00000 -0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 -0.00000 -0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 -0.00000 -0.00000 -0.00000 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-0.00186 D109 0.00091 -0.00000 0.00000 -0.00000 0.00000 0.00091 D110 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D111 -3.13895 0.00000 0.00000 -0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 -0.00000 0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.500715D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695270 5.257329 7.294683 2 9 0 -1.100820 8.022651 3.890994 3 9 0 3.912774 9.708387 3.997471 4 8 0 3.114903 5.640136 4.848032 5 1 0 3.295275 5.419606 3.912553 6 7 0 5.250512 7.453932 0.932557 7 7 0 4.383850 6.031062 2.448331 8 7 0 4.972035 7.081507 3.069424 9 7 0 2.056581 7.510316 8.469262 10 7 0 -0.504563 9.396263 15.391905 11 6 0 4.574717 6.304199 1.169928 12 6 0 5.477672 7.916553 2.150284 13 6 0 4.954536 7.172643 4.519314 14 6 0 3.552127 6.930101 5.046567 15 6 0 2.440545 8.033170 4.940780 16 6 0 1.079867 7.561370 4.598043 17 6 0 0.133631 8.438807 4.214279 18 6 0 0.374054 9.858607 4.381628 19 6 0 1.662486 10.257970 4.341403 20 6 0 2.679063 9.399450 4.452128 21 6 0 3.098839 7.552781 6.298594 22 6 0 2.318437 6.883485 7.359217 23 6 0 1.041563 5.476950 8.864615 24 6 0 1.332561 6.725919 9.338968 25 6 0 0.939173 7.282750 10.647944 26 6 0 0.403048 6.470691 11.655019 27 6 0 0.027898 7.009345 12.875153 28 6 0 0.191236 8.379799 13.107611 29 6 0 0.732461 9.200511 12.112294 30 6 0 1.102099 8.651017 10.894678 31 6 0 -0.193576 8.942237 14.371033 32 1 0 4.213593 5.649984 0.389921 33 1 0 5.989135 8.831499 2.408614 34 1 0 0.850601 6.506689 4.674687 35 1 0 -0.454844 10.488573 4.698936 36 1 0 3.738278 8.328410 6.707343 37 1 0 0.478274 4.686894 9.339031 38 1 0 0.285160 5.404502 11.496199 39 1 0 -0.385024 6.373626 13.649982 40 1 0 0.859567 10.261544 12.294739 41 1 0 1.521820 9.280143 10.118996 42 1 0 5.338632 8.148616 4.802725 43 1 0 5.601552 6.395974 4.935135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200983 0.000000 3 F 5.966645 5.290480 0.000000 4 O 2.854471 4.936054 4.232106 0.000000 5 H 3.745017 5.109007 4.333839 0.977900 0.000000 6 N 7.611929 7.029596 4.033090 4.814730 4.103878 7 N 5.595914 6.010767 4.018018 2.742556 1.924271 8 N 5.649569 6.200025 2.980571 2.947870 2.506852 9 N 2.566346 5.584997 5.317319 4.210811 5.164206 10 N 9.356017 11.597986 12.224705 11.763601 12.729026 11 C 6.848341 6.524493 4.474558 4.012541 3.153009 12 C 6.916855 6.805725 3.011923 4.247658 3.755422 13 C 4.689767 6.146921 2.790625 2.416791 2.488864 14 C 3.361563 4.917208 2.991579 1.376442 1.906189 15 C 3.715049 3.693701 2.421496 2.487966 2.935733 16 C 3.599888 2.338396 3.604960 2.809806 3.156751 17 C 4.695679 1.342226 3.992588 4.137896 4.382077 18 C 5.603861 2.405558 3.562679 5.052255 5.334631 19 C 5.807697 3.582649 2.341822 4.867297 5.124419 20 C 5.119095 4.061769 1.350629 3.805146 4.063251 21 C 2.869024 4.863585 3.256424 2.400542 3.206589 22 C 1.742666 5.001759 4.671543 2.913130 3.869967 23 C 1.714717 5.983920 7.059604 4.523086 5.441087 24 C 2.543111 6.106003 6.639594 4.952189 5.916475 25 C 3.989784 7.096858 7.678204 6.408664 7.374823 26 C 4.706869 8.059173 9.024350 7.374215 8.331598 27 C 6.082051 9.111306 10.059341 8.708560 9.671154 28 C 6.767723 9.313592 9.930239 9.180100 10.146275 29 C 6.299608 8.505177 8.730560 8.433374 9.386107 30 C 4.982864 7.368804 7.522592 7.048313 8.000131 31 C 8.198842 10.559353 11.183018 10.608367 11.574144 32 H 7.360154 6.791911 5.438340 4.591510 3.647645 33 H 7.421970 7.288289 2.757657 4.939308 4.599970 34 H 3.023036 2.592366 4.481786 2.430644 2.781911 35 H 6.223087 2.674103 4.491863 6.022680 6.354228 36 H 3.735021 5.607332 3.046013 3.327529 4.058108 37 H 2.446597 6.580419 8.095892 5.294296 6.157843 38 H 4.434277 8.161788 9.376243 7.229184 8.159210 39 H 6.779644 9.923179 11.079832 9.500623 10.453338 40 H 7.123280 8.915081 8.858482 9.049718 9.981887 41 H 4.918319 6.873684 6.585827 6.600805 7.521224 42 H 5.276692 6.504896 2.261502 3.352536 3.523522 43 H 4.703511 6.975536 3.834483 2.600442 2.705159 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185738 6.622385 6.151585 0.000000 10 N 15.683313 14.239287 13.681914 7.618349 0.000000 11 C 1.354596 1.321116 2.090491 7.815114 15.415077 12 C 1.322301 2.200080 1.340816 7.197109 14.605383 13 C 3.609925 2.432666 1.452857 4.910626 12.367679 14 C 4.481517 2.872433 2.438885 3.779966 11.382649 15 C 4.929228 3.741280 3.288781 3.587616 10.943386 16 C 5.553522 4.228405 4.209028 3.992858 11.062763 17 C 6.158096 5.194244 5.153941 4.760746 11.236696 18 C 6.438819 5.870792 5.529520 5.005408 11.054951 19 C 5.688303 5.371806 4.760353 4.974347 11.293903 20 C 4.773340 4.274054 3.541532 4.482596 11.393604 21 C 5.782199 4.334906 3.762779 2.408299 9.953454 22 C 7.086920 5.395309 5.048081 1.301417 8.877357 23 C 9.194632 7.255799 7.183833 2.306760 7.768979 24 C 9.303123 7.567963 7.258058 1.376907 6.866135 25 C 10.630414 8.981436 8.587110 2.459074 5.390406 26 C 11.808296 10.040078 9.744803 3.736849 4.831879 27 C 13.042200 11.342398 10.981896 4.876311 3.509264 28 C 13.216863 11.692512 11.194052 5.074426 2.595252 29 C 12.183999 10.806027 10.209684 4.228680 3.510613 30 C 10.857541 9.432647 8.869857 2.845150 4.833406 31 C 14.575520 13.098801 12.564721 6.476458 1.159756 32 H 2.150321 2.100299 3.131170 8.566754 16.166481 33 H 2.149884 3.228152 2.129233 7.344519 14.527661 34 H 5.853207 4.203182 4.460214 4.106148 11.182346 35 H 7.479689 6.953243 6.611688 5.421496 10.748730 36 H 6.033218 4.881983 4.038735 2.569385 9.724383 37 H 10.054829 8.033808 8.076884 3.349518 7.731844 38 H 11.850967 9.952676 9.787221 4.090811 5.633324 39 H 13.952033 12.179347 11.880547 5.838952 3.490690 40 H 12.500491 11.281369 10.589214 4.861725 3.493137 41 H 10.081114 8.808340 8.150733 2.477878 5.650070 42 H 3.933009 3.307388 2.068199 4.962134 12.158548 43 H 4.154893 2.792875 2.084976 5.128219 12.475192 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057805 3.615144 1.517752 0.000000 15 C 4.665121 4.126089 2.690407 1.569576 0.000000 16 C 5.054347 5.045629 3.894915 2.590704 1.480374 17 C 5.792053 5.752530 4.993730 3.828186 2.452385 18 C 6.371374 5.898931 5.311701 4.372464 2.813406 19 C 5.845652 4.983862 4.515361 3.891364 2.431946 20 C 4.893559 3.915314 3.184487 2.685755 1.470507 21 C 5.480912 4.795796 2.598837 1.469956 1.583599 22 C 6.613144 6.179076 3.885572 2.621547 2.680583 23 C 8.507393 8.409100 6.088380 4.795004 4.887524 24 C 8.799013 8.383122 6.045438 4.836617 4.720232 25 C 10.198409 9.654528 7.327712 6.190906 5.948863 26 C 11.285729 10.871169 8.492765 7.334806 7.188445 27 C 12.577086 12.064240 9.701467 8.585641 8.356038 28 C 12.885314 12.174729 9.894700 8.853115 8.478011 29 C 11.953532 11.108880 8.921406 7.939128 7.463970 30 C 10.589494 9.805585 7.594216 6.569976 6.133683 31 C 14.281633 13.511543 11.255704 10.248153 9.833345 32 H 1.080193 3.135937 4.463112 4.874483 5.434481 33 H 3.149947 1.079563 2.877022 4.063634 4.431894 34 H 5.117947 5.456200 4.160519 2.759677 2.220106 35 H 7.433665 6.950227 6.347365 5.370231 3.804046 36 H 5.954832 4.895091 2.757272 2.179012 2.211792 37 H 9.280667 9.332887 7.031753 5.736358 5.864528 38 H 11.217916 10.982655 8.579412 7.389065 7.384382 39 H 13.429654 12.999803 10.607470 9.477846 9.305274 40 H 12.378382 11.390164 9.314897 8.419286 7.845117 41 H 9.912731 9.000473 6.897936 5.947636 5.404898 42 H 4.145197 2.666202 1.086450 2.176198 2.903670 43 H 3.903792 3.175359 1.093047 2.120814 3.559833 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770733 2.379687 1.349505 0.000000 20 C 2.440749 2.731049 2.351353 1.335196 0.000000 21 C 2.639735 3.731202 4.051672 3.634798 2.644964 22 C 3.101237 4.133163 4.636595 4.574344 3.861514 23 C 4.748675 5.587715 6.304098 6.610835 6.126781 24 C 4.820602 5.534786 5.942027 6.128613 5.730797 25 C 6.057948 6.586153 6.798612 7.010534 6.774642 26 C 7.172766 7.701342 8.023779 8.331785 8.101821 27 C 8.361934 8.778683 8.965383 9.276332 9.148149 28 C 8.594897 8.893714 8.852292 9.085071 9.063463 29 C 7.698795 7.957224 7.766900 7.897462 7.906135 30 C 6.390261 6.753568 6.663943 6.770653 6.674834 31 C 9.951874 10.174485 10.047395 10.284435 10.336623 32 H 5.584077 6.248947 6.956169 6.584519 5.737142 33 H 5.523381 6.140159 6.039608 4.948776 3.931296 34 H 1.082030 2.111658 3.398284 3.852576 3.429413 35 H 3.306665 2.186947 1.088400 2.159651 3.326932 36 H 3.479173 4.384179 4.366744 3.691855 2.712021 37 H 5.576872 6.360717 7.164728 7.577304 7.136770 38 H 7.271053 7.890268 8.394288 8.754672 8.444484 39 H 9.246310 9.672976 9.930945 10.292233 10.156021 40 H 8.159571 8.315238 7.938224 7.993763 8.096932 41 H 5.799175 6.123772 5.879573 5.861443 5.785053 42 H 4.303932 5.246190 5.267677 4.263361 2.959867 43 H 4.681604 5.881407 6.294674 5.548312 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540012 1.475885 0.000000 26 C 6.093397 4.721549 3.030111 2.508630 1.400382 27 C 7.278539 5.973941 4.411368 3.779826 2.421907 28 C 7.449888 6.309356 5.210816 4.270903 2.795154 29 C 6.489519 5.520477 4.950542 3.764978 2.421746 30 C 5.130017 4.135593 3.768225 2.485830 1.399849 31 C 8.828072 7.727499 6.622267 5.706386 4.230651 32 H 6.306800 7.326952 9.050533 9.462738 10.891042 33 H 5.012073 6.463532 8.798376 8.610862 9.787099 34 H 2.964112 3.082729 4.318833 4.694237 6.024111 35 H 4.879185 5.269235 6.686440 6.235565 6.900093 36 H 1.085153 2.128072 4.478494 3.909079 4.945374 37 H 4.932031 3.482942 1.080072 2.210753 2.943493 38 H 6.288640 4.841098 2.739093 2.738035 2.162194 39 H 8.220134 6.866031 5.073353 4.653929 3.404737 40 H 6.950215 6.156213 5.889924 4.632596 3.404626 41 H 4.479535 3.740982 4.033409 2.677372 2.146821 42 H 2.758499 4.154249 6.488571 6.216926 7.366923 43 H 3.075840 4.110071 6.089246 6.142222 7.427001 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787701 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920412 13.238162 13.615097 12.733363 11.359467 33 H 11.057747 12.182161 12.177364 11.042200 9.794333 34 H 6.994757 8.256945 8.663574 7.911297 6.584047 35 H 8.078764 8.898797 8.693110 7.617523 6.647398 36 H 6.249349 7.317700 7.317621 6.245717 4.958556 37 H 2.924276 4.254501 5.284140 5.303615 4.303890 38 H 1.084380 2.131482 3.384946 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609840 9.729642 9.773447 8.703625 7.437238 43 H 8.496285 9.720377 9.999822 9.115102 7.800413 31 32 33 34 35 31 C 0.000000 32 H 15.024432 0.000000 33 H 13.466166 4.165298 0.000000 34 H 10.051931 5.513881 6.078188 0.000000 35 H 9.798412 7.985853 7.036784 4.190486 0.000000 36 H 8.635299 6.878205 4.878374 3.973542 5.126624 37 H 6.624226 9.745087 9.776402 5.020596 7.487368 38 H 4.583604 11.783134 11.263385 6.933078 8.520456 39 H 2.674758 14.053474 13.154444 9.060926 9.851847 40 H 2.675944 13.200024 11.229112 8.494951 7.712032 41 H 4.597454 10.727469 8.922341 6.146794 5.894451 42 H 11.080960 5.194392 2.573179 4.780664 6.249043 43 H 11.362356 4.810602 3.530625 4.759373 7.313350 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588353 2.281585 0.000000 39 H 8.308010 4.708996 2.455021 0.000000 40 H 6.575939 6.321259 4.955649 4.301348 0.000000 41 H 4.178260 4.774439 4.294951 4.954973 2.477011 42 H 2.494199 7.495644 8.824417 10.685728 8.980911 43 H 3.216647 6.968733 8.502624 10.572992 9.570414 41 42 43 41 H 0.000000 42 H 6.641622 0.000000 43 H 7.199657 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248748 0.0642519 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8916494483 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8575323559 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000001 -0.000002 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1470. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2660 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1470. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1805 1312. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 4 cycles NFock= 4 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 0.000001512 -0.000000286 0.000000061 2 9 -0.000000236 -0.000002278 -0.000000148 3 9 -0.000001320 0.000001046 0.000000026 4 8 0.000001371 0.000000486 0.000000120 5 1 0.000001516 0.000000643 0.000000143 6 7 0.000000317 0.000001835 0.000000143 7 7 0.000001114 0.000001281 0.000000162 8 7 0.000000505 0.000001701 0.000000023 9 7 0.000000086 -0.000000080 -0.000000027 10 7 -0.000001452 -0.000001403 -0.000000183 11 6 0.000001015 0.000001323 0.000000153 12 6 -0.000000075 0.000001956 0.000000130 13 6 0.000000398 0.000001747 0.000000088 14 6 0.000000452 0.000000765 0.000000073 15 6 -0.000000287 0.000000201 -0.000000015 16 6 0.000000102 -0.000000825 0.000000006 17 6 -0.000000379 -0.000001541 -0.000000057 18 6 -0.000001397 -0.000001284 -0.000000157 19 6 -0.000001547 -0.000000429 -0.000000118 20 6 -0.000001186 0.000000208 -0.000000151 21 6 0.000000002 0.000000625 0.000000066 22 6 0.000000459 0.000000144 0.000000063 23 6 0.000001365 -0.000000676 0.000000065 24 6 0.000000435 -0.000000386 -0.000000031 25 6 0.000000091 -0.000000647 -0.000000028 26 6 0.000000579 -0.000000954 -0.000000010 27 6 0.000000201 -0.000001165 -0.000000049 28 6 -0.000000706 -0.000001036 -0.000000113 29 6 -0.000001232 -0.000000729 -0.000000118 30 6 -0.000000823 -0.000000536 -0.000000082 31 6 -0.000001163 -0.000001227 -0.000000077 32 1 0.000001475 0.000001081 0.000000134 33 1 -0.000000684 0.000002314 0.000000060 34 1 0.000000784 -0.000000911 -0.000000008 35 1 -0.000001883 -0.000001778 -0.000000238 36 1 -0.000000515 0.000001037 0.000000018 37 1 0.000001834 -0.000001019 0.000000068 38 1 0.000001280 -0.000001049 0.000000032 39 1 0.000000572 -0.000001397 -0.000000027 40 1 -0.000001929 -0.000000627 -0.000000149 41 1 -0.000001217 -0.000000289 -0.000000095 42 1 -0.000000283 0.000002002 0.000000067 43 1 0.000000849 0.000002157 0.000000181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002314 RMS 0.000000915 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 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= -4.05D-11 DEPred=-3.50D-11 R= 1.16D+00 Trust test= 1.16D+00 RLast= 7.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-1.07833851D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79626 0.20374 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 -0.00000 0.00000 0.00000 3.29316 R2 3.24034 -0.00000 -0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 -0.00000 0.00000 -0.00000 0.00000 2.55232 R5 1.84796 -0.00000 -0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 0.00000 -0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 0.00000 0.00000 0.00000 0.00000 2.55982 R8 2.49879 -0.00000 0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 -0.00000 -0.00000 0.00000 0.00000 2.55997 R10 2.49655 0.00000 -0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 -0.00000 -0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 -0.00000 -0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 -0.00000 -0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 -0.00000 -0.00000 0.00000 0.00000 2.60198 R15 2.19162 -0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 0.00000 0.00000 0.00000 0.00000 2.04127 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 0.00000 -0.00000 0.00000 0.00000 2.86814 R19 2.05309 0.00000 -0.00000 0.00000 -0.00000 2.05309 R20 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R21 2.96607 0.00000 0.00000 0.00000 0.00000 2.96607 R22 2.77781 0.00000 -0.00000 0.00000 -0.00000 2.77781 R23 2.79750 -0.00000 -0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 -0.00000 -0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 0.00000 -0.00000 0.00000 0.00000 2.99257 R26 2.54414 -0.00000 0.00000 -0.00000 0.00000 2.54414 R27 2.04474 -0.00000 -0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 0.00000 -0.00000 0.00000 -0.00000 2.73954 R29 2.55019 0.00000 0.00000 0.00000 0.00000 2.55019 R30 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R31 2.52315 -0.00000 0.00000 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0.00091 -0.00000 -0.00000 0.00000 0.00000 0.00091 D110 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 -0.00000 -0.00000 0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.325198D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695271 5.257329 7.294684 2 9 0 -1.100817 8.022647 3.890985 3 9 0 3.912777 9.708388 3.997478 4 8 0 3.114904 5.640136 4.848034 5 1 0 3.295275 5.419606 3.912555 6 7 0 5.250506 7.453936 0.932557 7 7 0 4.383848 6.031063 2.448332 8 7 0 4.972034 7.081508 3.069425 9 7 0 2.056583 7.510316 8.469263 10 7 0 -0.504566 9.396263 15.391905 11 6 0 4.574712 6.304202 1.169929 12 6 0 5.477668 7.916555 2.150285 13 6 0 4.954536 7.172643 4.519315 14 6 0 3.552128 6.930101 5.046569 15 6 0 2.440544 8.033170 4.940780 16 6 0 1.079868 7.561369 4.598041 17 6 0 0.133633 8.438805 4.214273 18 6 0 0.374055 9.858605 4.381618 19 6 0 1.662486 10.257969 4.341397 20 6 0 2.679063 9.399449 4.452128 21 6 0 3.098839 7.552782 6.298595 22 6 0 2.318438 6.883485 7.359218 23 6 0 1.041565 5.476950 8.864617 24 6 0 1.332563 6.725918 9.338970 25 6 0 0.939175 7.282750 10.647946 26 6 0 0.403045 6.470691 11.655019 27 6 0 0.027894 7.009345 12.875153 28 6 0 0.191237 8.379799 13.107612 29 6 0 0.732467 9.200510 12.112297 30 6 0 1.102106 8.651016 10.894681 31 6 0 -0.193577 8.942237 14.371034 32 1 0 4.213587 5.649988 0.389922 33 1 0 5.989131 8.831502 2.408615 34 1 0 0.850602 6.506688 4.674687 35 1 0 -0.454845 10.488571 4.698921 36 1 0 3.738276 8.328412 6.707344 37 1 0 0.478276 4.686893 9.339033 38 1 0 0.285154 5.404503 11.496198 39 1 0 -0.385032 6.373627 13.649980 40 1 0 0.859575 10.261542 12.294743 41 1 0 1.521829 9.280141 10.119001 42 1 0 5.338634 8.148615 4.802727 43 1 0 5.601552 6.395973 4.935135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200986 0.000000 3 F 5.966643 5.290481 0.000000 4 O 2.854469 4.936053 4.232106 0.000000 5 H 3.745015 5.109003 4.333840 0.977900 0.000000 6 N 7.611927 7.029582 4.033089 4.814730 4.103878 7 N 5.595913 6.010758 4.018019 2.742556 1.924272 8 N 5.649568 6.200019 2.980572 2.947870 2.506852 9 N 2.566346 5.585006 5.317316 4.210810 5.164205 10 N 9.356017 11.597996 12.224701 11.763600 12.729025 11 C 6.848339 6.524480 4.474559 4.012541 3.153009 12 C 6.916853 6.805715 3.011922 4.247657 3.755422 13 C 4.689766 6.146919 2.790624 2.416791 2.488864 14 C 3.361563 4.917208 2.991578 1.376442 1.906189 15 C 3.715049 3.693700 2.421496 2.487966 2.935732 16 C 3.599889 2.338396 3.604961 2.809805 3.156749 17 C 4.695682 1.342226 3.992589 4.137896 4.382074 18 C 5.603864 2.405558 3.562679 5.052255 5.334628 19 C 5.807700 3.582650 2.341821 4.867298 5.124418 20 C 5.119095 4.061769 1.350629 3.805146 4.063251 21 C 2.869024 4.863586 3.256421 2.400542 3.206589 22 C 1.742666 5.001763 4.671540 2.913129 3.869966 23 C 1.714717 5.983927 7.059601 4.523085 5.441085 24 C 2.543111 6.106012 6.639591 4.952188 5.916474 25 C 3.989784 7.096868 7.678200 6.408663 7.374822 26 C 4.706869 8.059180 9.024346 7.374214 8.331597 27 C 6.082051 9.111314 10.059337 8.708559 9.671153 28 C 6.767723 9.313602 9.930235 9.180099 10.146274 29 C 6.299608 8.505190 8.730556 8.433373 9.386106 30 C 4.982864 7.368818 7.522588 7.048312 8.000130 31 C 8.198843 10.559363 11.183014 10.608367 11.574143 32 H 7.360151 6.791895 5.438341 4.591510 3.647645 33 H 7.421968 7.288280 2.757655 4.939308 4.599970 34 H 3.023036 2.592365 4.481787 2.430644 2.781909 35 H 6.223092 2.674102 4.491863 6.022680 6.354225 36 H 3.735022 5.607334 3.046007 3.327529 4.058108 37 H 2.446597 6.580427 8.095889 5.294294 6.157841 38 H 4.434277 8.161793 9.376240 7.229183 8.159209 39 H 6.779644 9.923185 11.079828 9.500622 10.453337 40 H 7.123280 8.915096 8.858478 9.049717 9.981886 41 H 4.918319 6.873699 6.585823 6.600804 7.521223 42 H 5.276692 6.504896 2.261501 3.352535 3.523522 43 H 4.703511 6.975534 3.834482 2.600441 2.705157 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185735 6.622384 6.151584 0.000000 10 N 15.683310 14.239286 13.681914 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815112 15.415075 12 C 1.322300 2.200080 1.340816 7.197107 14.605382 13 C 3.609925 2.432666 1.452857 4.910626 12.367680 14 C 4.481516 2.872432 2.438885 3.779966 11.382649 15 C 4.929223 3.741278 3.288780 3.587617 10.943387 16 C 5.553515 4.228400 4.209025 3.992862 11.062766 17 C 6.158084 5.194236 5.153936 4.760753 11.236703 18 C 6.438806 5.870785 5.529515 5.005417 11.054961 19 C 5.688292 5.371800 4.760350 4.974353 11.293909 20 C 4.773333 4.274051 3.541530 4.482598 11.393606 21 C 5.782197 4.334905 3.762778 2.408299 9.953454 22 C 7.086917 5.395308 5.048080 1.301417 8.877357 23 C 9.194630 7.255798 7.183832 2.306760 7.768979 24 C 9.303120 7.567962 7.258057 1.376907 6.866136 25 C 10.630412 8.981435 8.587109 2.459074 5.390406 26 C 11.808294 10.040077 9.744803 3.736849 4.831879 27 C 13.042198 11.342397 10.981896 4.876311 3.509264 28 C 13.216860 11.692511 11.194052 5.074426 2.595252 29 C 12.183996 10.806026 10.209683 4.228680 3.510613 30 C 10.857538 9.432646 8.869856 2.845149 4.833406 31 C 14.575518 13.098801 12.564721 6.476458 1.159755 32 H 2.150321 2.100299 3.131170 8.566752 16.166479 33 H 2.149884 3.228152 2.129233 7.344516 14.527659 34 H 5.853201 4.203178 4.460212 4.106150 11.182348 35 H 7.479675 6.953235 6.611684 5.421509 10.748745 36 H 6.033217 4.881983 4.038735 2.569384 9.724383 37 H 10.054826 8.033807 8.076882 3.349518 7.731844 38 H 11.850966 9.952676 9.787222 4.090812 5.633324 39 H 13.952032 12.179347 11.880547 5.838953 3.490691 40 H 12.500487 11.281368 10.589213 4.861725 3.493136 41 H 10.081111 8.808338 8.150731 2.477877 5.650070 42 H 3.933008 3.307388 2.068199 4.962134 12.158549 43 H 4.154894 2.792875 2.084976 5.128219 12.475194 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057803 3.615143 1.517752 0.000000 15 C 4.665117 4.126086 2.690408 1.569576 0.000000 16 C 5.054340 5.045623 3.894915 2.590704 1.480374 17 C 5.792041 5.752521 4.993728 3.828186 2.452385 18 C 6.371362 5.898921 5.311700 4.372464 2.813406 19 C 5.845643 4.983854 4.515361 3.891365 2.431947 20 C 4.893554 3.915309 3.184487 2.685755 1.470507 21 C 5.480910 4.795794 2.598837 1.469956 1.583599 22 C 6.613142 6.179074 3.885572 2.621547 2.680583 23 C 8.507390 8.409098 6.088379 4.795003 4.887525 24 C 8.799011 8.383120 6.045438 4.836617 4.720233 25 C 10.198407 9.654527 7.327712 6.190905 5.948865 26 C 11.285727 10.871168 8.492765 7.334806 7.188445 27 C 12.577084 12.064239 9.701468 8.585641 8.356038 28 C 12.885311 12.174727 9.894700 8.853114 8.478012 29 C 11.953529 11.108878 8.921406 7.939128 7.463971 30 C 10.589492 9.805583 7.594215 6.569975 6.133685 31 C 14.281631 13.511542 11.255705 10.248153 9.833346 32 H 1.080193 3.135937 4.463112 4.874482 5.434477 33 H 3.149947 1.079563 2.877022 4.063632 4.431891 34 H 5.117942 5.456196 4.160519 2.759677 2.220106 35 H 7.433652 6.950218 6.347365 5.370233 3.804047 36 H 5.954831 4.895089 2.757274 2.179012 2.211792 37 H 9.280665 9.332885 7.031752 5.736357 5.864529 38 H 11.217915 10.982655 8.579414 7.389065 7.384383 39 H 13.429652 12.999803 10.607471 9.477846 9.305274 40 H 12.378379 11.390162 9.314896 8.419285 7.845118 41 H 9.912729 9.000470 6.897934 5.947635 5.404900 42 H 4.145197 2.666202 1.086450 2.176198 2.903671 43 H 3.903793 3.175360 1.093047 2.120813 3.559833 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770733 2.379687 1.349505 0.000000 20 C 2.440749 2.731049 2.351353 1.335196 0.000000 21 C 2.639735 3.731204 4.051675 3.634800 2.644964 22 C 3.101239 4.133167 4.636600 4.574348 3.861515 23 C 4.748677 5.587721 6.304105 6.610840 6.126782 24 C 4.820606 5.534793 5.942036 6.128619 5.730799 25 C 6.057952 6.586161 6.798622 7.010540 6.774644 26 C 7.172768 7.701347 8.023786 8.331790 8.101822 27 C 8.361936 8.778689 8.965391 9.276338 9.148150 28 C 8.594900 8.893722 8.852303 9.085077 9.063464 29 C 7.698800 7.957234 7.766913 7.897471 7.906137 30 C 6.390267 6.753579 6.663957 6.770662 6.674837 31 C 9.951877 10.174493 10.047405 10.284442 10.336625 32 H 5.584069 6.248934 6.956155 6.584508 5.737136 33 H 5.523376 6.140151 6.039599 4.948768 3.931291 34 H 1.082030 2.111658 3.398284 3.852577 3.429413 35 H 3.306666 2.186946 1.088400 2.159651 3.326932 36 H 3.479173 4.384180 4.366746 3.691856 2.712020 37 H 5.576875 6.360722 7.164735 7.577309 7.136771 38 H 7.271053 7.890271 8.394294 8.754676 8.444485 39 H 9.246311 9.672980 9.930952 10.292238 10.156021 40 H 8.159577 8.315249 7.938239 7.993772 8.096935 41 H 5.799182 6.123785 5.879589 5.861454 5.785056 42 H 4.303933 5.246191 5.267679 4.263363 2.959868 43 H 4.681603 5.881406 6.294674 5.548313 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540012 1.475885 0.000000 26 C 6.093398 4.721550 3.030111 2.508630 1.400382 27 C 7.278540 5.973941 4.411368 3.779826 2.421907 28 C 7.449888 6.309357 5.210816 4.270904 2.795154 29 C 6.489519 5.520477 4.950542 3.764978 2.421746 30 C 5.130017 4.135593 3.768225 2.485830 1.399849 31 C 8.828072 7.727499 6.622267 5.706386 4.230651 32 H 6.306798 7.326949 9.050531 9.462736 10.891039 33 H 5.012071 6.463530 8.798373 8.610860 9.787097 34 H 2.964112 3.082730 4.318835 4.694239 6.024114 35 H 4.879189 5.269243 6.686450 6.235578 6.900108 36 H 1.085153 2.128072 4.478494 3.909079 4.945374 37 H 4.932031 3.482942 1.080072 2.210753 2.943494 38 H 6.288641 4.841099 2.739093 2.738036 2.162194 39 H 8.220135 6.866032 5.073353 4.653929 3.404737 40 H 6.950214 6.156213 5.889924 4.632596 3.404626 41 H 4.479534 3.740981 4.033409 2.677372 2.146821 42 H 2.758500 4.154249 6.488570 6.216926 7.366923 43 H 3.075842 4.110071 6.089245 6.142222 7.427001 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920410 13.238159 13.615095 12.733360 11.359465 33 H 11.057746 12.182159 12.177362 11.042197 9.794330 34 H 6.994758 8.256946 8.663576 7.911300 6.584051 35 H 8.078777 8.898810 8.693126 7.617542 6.647417 36 H 6.249350 7.317700 7.317620 6.245715 4.958555 37 H 2.924275 4.254501 5.284141 5.303616 4.303891 38 H 1.084380 2.131482 3.384946 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609841 9.729643 9.773447 8.703624 7.437237 43 H 8.496287 9.720379 9.999823 9.115101 7.800412 31 32 33 34 35 31 C 0.000000 32 H 15.024429 0.000000 33 H 13.466165 4.165298 0.000000 34 H 10.051933 5.513874 6.078184 0.000000 35 H 9.798427 7.985838 7.036775 4.190486 0.000000 36 H 8.635299 6.878204 4.878372 3.973542 5.126628 37 H 6.624226 9.745085 9.776400 5.020598 7.487378 38 H 4.583604 11.783132 11.263385 6.933077 8.520465 39 H 2.674758 14.053472 13.154443 9.060926 9.851858 40 H 2.675944 13.200022 11.229109 8.494955 7.712053 41 H 4.597454 10.727466 8.922337 6.146799 5.894473 42 H 11.080961 5.194392 2.573179 4.780664 6.249045 43 H 11.362357 4.810603 3.530626 4.759372 7.313351 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588355 2.281583 0.000000 39 H 8.308011 4.708996 2.455021 0.000000 40 H 6.575937 6.321260 4.955649 4.301348 0.000000 41 H 4.178256 4.774440 4.294951 4.954973 2.477011 42 H 2.494201 7.495643 8.824419 10.685730 8.980910 43 H 3.216650 6.968732 8.502626 10.572994 9.570413 41 42 43 41 H 0.000000 42 H 6.641620 0.000000 43 H 7.199654 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248748 0.0642519 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8916973320 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8575802373 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2288. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 2355 1845. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2288. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1955 1831. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001562 -0.000000316 0.000000074 2 9 -0.000000293 -0.000002276 -0.000000130 3 9 -0.000001381 0.000001001 -0.000000092 4 8 0.000001362 0.000000493 0.000000064 5 1 0.000001503 0.000000629 0.000000161 6 7 0.000000359 0.000001787 0.000000092 7 7 0.000001172 0.000001343 0.000000166 8 7 0.000000396 0.000001722 0.000000034 9 7 -0.000000102 -0.000000027 -0.000000074 10 7 -0.000001445 -0.000001418 -0.000000170 11 6 0.000000999 0.000001278 0.000000126 12 6 -0.000000056 0.000001965 0.000000209 13 6 0.000000413 0.000001735 0.000000064 14 6 0.000000459 0.000000921 0.000000047 15 6 -0.000000337 0.000000036 -0.000000035 16 6 0.000000123 -0.000000769 -0.000000072 17 6 -0.000000309 -0.000001628 -0.000000053 18 6 -0.000001517 -0.000001216 -0.000000164 19 6 -0.000001623 -0.000000378 -0.000000142 20 6 -0.000000946 0.000000198 0.000000024 21 6 0.000000021 0.000000631 0.000000054 22 6 0.000000474 0.000000161 0.000000117 23 6 0.000001276 -0.000000651 0.000000064 24 6 0.000000578 -0.000000398 0.000000000 25 6 0.000000060 -0.000000662 -0.000000023 26 6 0.000000608 -0.000000959 -0.000000009 27 6 0.000000210 -0.000001200 -0.000000043 28 6 -0.000000716 -0.000001042 -0.000000115 29 6 -0.000001243 -0.000000701 -0.000000153 30 6 -0.000000861 -0.000000528 -0.000000096 31 6 -0.000001148 -0.000001207 -0.000000091 32 1 0.000001495 0.000001065 0.000000133 33 1 -0.000000675 0.000002310 0.000000055 34 1 0.000000793 -0.000000897 -0.000000001 35 1 -0.000001847 -0.000001808 -0.000000136 36 1 -0.000000452 0.000000998 0.000000018 37 1 0.000001820 -0.000001013 0.000000069 38 1 0.000001318 -0.000001048 0.000000043 39 1 0.000000612 -0.000001400 -0.000000013 40 1 -0.000001957 -0.000000625 -0.000000158 41 1 -0.000001243 -0.000000288 -0.000000092 42 1 -0.000000307 0.000001994 0.000000091 43 1 0.000000843 0.000002188 0.000000157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002310 RMS 0.000000917 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 0.000000048 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= 5.91D-12 DEPred=-2.33D-12 R=-2.54D+00 Trust test=-2.54D+00 RLast= 2.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-5.77953106D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99651186D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003182 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 -0.00000 -0.00000 3.29316 R2 3.24034 0.00000 0.00000 0.00000 0.00000 3.24035 R3 2.53644 0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 -0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 0.00000 0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 -0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 -0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 0.00000 0.00000 0.00000 0.00000 2.04127 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 0.00000 0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 -0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 0.00000 0.00000 -0.00001 -0.00001 2.96606 R22 2.77781 0.00000 0.00000 0.00000 0.00000 2.77782 R23 2.79750 -0.00000 0.00000 0.00000 0.00000 2.79750 R24 2.77886 -0.00000 0.00000 0.00000 0.00000 2.77886 R25 2.99257 -0.00000 0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 -0.00000 0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 -0.00000 0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R29 2.55019 0.00000 0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 0.00000 0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 0.00000 0.00000 -0.00000 -0.00000 2.52315 R32 2.79137 0.00000 0.00000 -0.00000 -0.00000 2.79137 R33 2.05064 -0.00000 0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 0.00000 0.00000 -0.00000 -0.00000 2.58389 R35 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R36 2.78902 -0.00000 0.00000 -0.00000 -0.00000 2.78902 R37 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R38 2.64533 -0.00000 0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 -0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 R41 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R42 2.04842 0.00000 0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R44 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R47 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.55370 -0.00000 0.00000 0.00000 0.00000 1.55370 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79392 -0.00000 0.00000 0.00000 0.00000 1.79392 A4 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A5 1.90961 0.00000 0.00000 0.00000 0.00000 1.90961 A6 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A7 2.27783 -0.00000 0.00000 -0.00000 -0.00000 2.27783 A8 1.94999 -0.00000 0.00000 -0.00000 -0.00000 1.94999 A9 2.00108 -0.00000 0.00000 -0.00000 -0.00000 2.00108 A10 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A11 2.12379 0.00000 0.00000 -0.00000 -0.00000 2.12379 A12 1.92690 -0.00000 0.00000 -0.00000 -0.00000 1.92690 A13 2.21214 -0.00000 0.00000 0.00000 0.00000 2.21214 A14 2.14415 0.00000 0.00000 0.00000 0.00000 2.14415 A15 1.92601 0.00000 0.00000 0.00000 0.00000 1.92601 A16 1.88853 -0.00000 0.00000 -0.00000 -0.00000 1.88853 A17 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A18 1.96016 -0.00000 0.00000 -0.00000 -0.00000 1.96016 A19 1.87680 -0.00000 0.00000 0.00000 0.00000 1.87680 A20 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A21 1.97487 -0.00000 0.00000 0.00000 0.00000 1.97487 A22 2.00860 -0.00000 0.00000 0.00000 0.00000 2.00860 A23 2.00633 0.00000 0.00000 0.00000 0.00000 2.00633 A24 2.11608 0.00000 0.00000 0.00000 0.00000 2.11608 A25 2.10962 0.00000 0.00000 -0.00001 -0.00001 2.10962 A26 2.02926 -0.00000 0.00000 0.00000 0.00000 2.02926 A27 2.16578 -0.00000 0.00000 0.00000 0.00000 2.16578 A28 1.94794 0.00000 0.00000 -0.00000 -0.00000 1.94794 A29 2.07592 -0.00000 0.00000 -0.00001 -0.00001 2.07592 A30 2.09364 -0.00000 0.00000 0.00000 0.00000 2.09364 A31 2.09936 0.00000 0.00000 -0.00000 -0.00000 2.09936 A32 2.08174 -0.00000 0.00000 -0.00000 -0.00000 2.08174 A33 2.10196 -0.00000 0.00000 0.00000 0.00000 2.10196 A34 2.10946 0.00000 0.00000 0.00000 0.00000 2.10946 A35 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A36 2.08154 -0.00000 0.00000 -0.00000 -0.00000 2.08154 A37 2.03166 -0.00000 0.00000 -0.00000 -0.00000 2.03166 A38 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 A39 2.17064 -0.00000 0.00000 0.00000 0.00000 2.17064 A40 2.13431 -0.00000 0.00000 0.00000 0.00000 2.13431 A41 2.06297 0.00000 0.00000 0.00000 0.00000 2.06298 A42 2.11820 0.00000 0.00000 0.00000 0.00000 2.11820 A43 2.09611 -0.00000 0.00000 -0.00001 -0.00001 2.09610 A44 2.19267 -0.00000 0.00000 0.00000 0.00000 2.19267 A45 2.02851 0.00000 0.00000 -0.00000 -0.00000 2.02851 A46 2.13351 0.00000 0.00000 -0.00000 -0.00000 2.13351 A47 1.92954 -0.00000 0.00000 0.00000 0.00000 1.92954 A48 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A49 1.99225 0.00000 0.00000 0.00000 0.00000 1.99225 A50 2.19586 -0.00000 0.00000 -0.00000 -0.00000 2.19586 A51 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A52 1.93209 -0.00000 0.00000 -0.00000 -0.00000 1.93209 A53 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A54 2.24820 0.00000 0.00000 -0.00000 -0.00000 2.24820 A55 1.99670 0.00000 0.00000 0.00000 0.00000 1.99670 A56 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A57 2.20879 -0.00000 0.00000 -0.00000 -0.00000 2.20879 A58 2.11891 -0.00000 0.00000 -0.00000 -0.00000 2.11891 A59 2.08757 0.00000 0.00000 0.00000 0.00000 2.08757 A60 2.07671 0.00000 0.00000 0.00000 0.00000 2.07671 A61 2.10775 0.00000 0.00000 -0.00000 -0.00000 2.10775 A62 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A63 2.07350 -0.00000 0.00000 0.00000 0.00000 2.07351 A64 2.08904 -0.00000 0.00000 -0.00000 -0.00000 2.08904 A65 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A66 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A67 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A68 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A69 2.09443 0.00000 0.00000 -0.00000 -0.00000 2.09443 A70 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A71 2.09417 -0.00000 0.00000 0.00000 0.00000 2.09417 A72 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A73 2.10749 -0.00000 0.00000 -0.00000 -0.00000 2.10749 A74 2.07889 0.00000 0.00000 0.00000 0.00000 2.07889 A75 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 A76 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 A77 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D2 3.13444 -0.00000 0.00000 -0.00000 -0.00000 3.13443 D3 -0.00873 0.00000 0.00000 -0.00000 -0.00000 -0.00873 D4 3.12197 0.00000 0.00000 -0.00000 -0.00000 3.12197 D5 -0.84939 -0.00000 0.00000 0.00000 0.00000 -0.84939 D6 1.68806 0.00000 0.00000 0.00001 0.00001 1.68806 D7 2.91111 -0.00000 0.00000 0.00001 0.00001 2.91112 D8 -0.00816 -0.00000 0.00000 0.00000 0.00000 -0.00816 D9 3.13412 0.00000 0.00000 0.00000 0.00000 3.13412 D10 0.00732 0.00000 0.00000 -0.00000 -0.00000 0.00732 D11 -3.13052 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D12 -0.00058 0.00000 0.00000 -0.00000 -0.00000 -0.00058 D13 3.11970 0.00000 0.00000 0.00001 0.00001 3.11971 D14 0.00553 -0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.13673 -0.00000 0.00000 0.00000 0.00000 -3.13673 D16 -0.00450 -0.00000 0.00000 0.00000 0.00000 -0.00450 D17 3.13351 0.00000 0.00000 0.00000 0.00000 3.13351 D18 -3.12184 -0.00000 0.00000 -0.00001 -0.00001 -3.12185 D19 0.01617 -0.00000 0.00000 -0.00001 -0.00001 0.01616 D20 -0.84256 0.00000 0.00000 0.00000 0.00000 -0.84256 D21 -2.99357 -0.00000 0.00000 0.00000 0.00000 -2.99357 D22 1.21626 0.00000 0.00000 0.00000 0.00000 1.21627 D23 2.27260 0.00000 0.00000 0.00001 0.00001 2.27261 D24 0.12158 0.00000 0.00000 0.00002 0.00002 0.12160 D25 -1.95176 0.00000 0.00000 0.00002 0.00002 -1.95175 D26 -0.00443 0.00000 0.00000 0.00000 0.00000 -0.00443 D27 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13207 D28 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D29 -3.13471 -0.00000 0.00000 -0.00000 -0.00000 -3.13472 D30 1.17088 -0.00000 0.00000 -0.00001 -0.00001 1.17087 D31 -1.32503 -0.00000 0.00000 -0.00001 -0.00001 -1.32504 D32 -2.63034 -0.00000 0.00000 -0.00001 -0.00001 -2.63035 D33 -3.00356 0.00000 0.00000 -0.00001 -0.00001 -3.00356 D34 0.78372 0.00000 0.00000 -0.00001 -0.00001 0.78371 D35 -0.52159 0.00000 0.00000 -0.00001 -0.00001 -0.52160 D36 -0.90515 0.00000 0.00000 -0.00001 -0.00001 -0.90516 D37 2.88213 -0.00000 0.00000 -0.00001 -0.00001 2.88212 D38 1.57682 -0.00000 0.00000 -0.00001 -0.00001 1.57681 D39 -0.03496 0.00000 0.00000 0.00001 0.00001 -0.03495 D40 -2.58470 -0.00000 0.00000 0.00000 0.00000 -2.58470 D41 2.44943 0.00000 0.00000 0.00001 0.00001 2.44944 D42 -0.10031 0.00000 0.00000 0.00001 0.00001 -0.10031 D43 0.07800 0.00000 0.00000 -0.00001 -0.00001 0.07800 D44 2.67106 0.00000 0.00000 -0.00000 -0.00000 2.67105 D45 -2.39295 0.00000 0.00000 -0.00000 -0.00000 -2.39295 D46 0.20010 0.00000 0.00000 0.00000 0.00000 0.20011 D47 -2.89968 -0.00000 0.00000 -0.00002 -0.00002 -2.89971 D48 0.25883 -0.00000 0.00000 -0.00002 -0.00002 0.25882 D49 -0.27818 -0.00000 0.00000 -0.00001 -0.00001 -0.27819 D50 2.88034 0.00000 0.00000 -0.00001 -0.00001 2.88033 D51 2.27673 -0.00000 0.00000 -0.00002 -0.00002 2.27670 D52 -0.84794 -0.00000 0.00000 -0.00002 -0.00002 -0.84796 D53 0.06502 0.00000 0.00000 0.00003 0.00003 0.06505 D54 3.09160 0.00000 0.00000 0.00002 0.00002 3.09163 D55 -2.50839 0.00000 0.00000 0.00002 0.00002 -2.50836 D56 0.51820 0.00000 0.00000 0.00001 0.00001 0.51821 D57 1.22660 0.00000 0.00000 0.00003 0.00003 1.22663 D58 -2.03001 0.00000 0.00000 0.00003 0.00003 -2.02998 D59 -0.22249 0.00000 0.00000 0.00001 0.00001 -0.22248 D60 -2.56454 0.00000 0.00000 0.00001 0.00001 -2.56453 D61 2.28300 0.00000 0.00000 -0.00000 -0.00000 2.28300 D62 -0.05905 0.00000 0.00000 -0.00000 -0.00000 -0.05905 D63 3.13257 0.00000 0.00000 0.00000 0.00000 3.13257 D64 -0.20337 0.00000 0.00000 0.00001 0.00001 -0.20337 D65 -0.02615 0.00000 0.00000 -0.00000 -0.00000 -0.02615 D66 2.92110 -0.00000 0.00000 -0.00000 -0.00000 2.92110 D67 -2.83580 -0.00000 0.00000 0.00000 0.00000 -2.83580 D68 0.48865 0.00000 0.00000 0.00001 0.00001 0.48866 D69 0.49639 0.00000 0.00000 0.00000 0.00000 0.49639 D70 -2.46235 0.00000 0.00000 0.00001 0.00001 -2.46234 D71 -0.26150 -0.00000 0.00000 -0.00000 -0.00000 -0.26150 D72 2.68491 -0.00000 0.00000 -0.00001 -0.00001 2.68490 D73 2.76703 0.00000 0.00000 -0.00001 -0.00001 2.76701 D74 -0.25585 0.00000 0.00000 -0.00001 -0.00001 -0.25585 D75 -0.07128 0.00000 0.00000 0.00002 0.00002 -0.07125 D76 3.05462 0.00000 0.00000 0.00002 0.00002 3.05464 D77 1.26039 0.00000 0.00000 0.00002 0.00002 1.26041 D78 -1.89690 0.00000 0.00000 0.00002 0.00002 -1.89688 D79 -2.68653 0.00000 0.00000 0.00002 0.00002 -2.68651 D80 0.43936 0.00000 0.00000 0.00002 0.00002 0.43938 D81 0.00837 -0.00000 0.00000 0.00000 0.00000 0.00837 D82 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D83 -3.12118 0.00000 0.00000 0.00000 0.00000 -3.12118 D84 0.01010 0.00000 0.00000 0.00000 0.00000 0.01011 D85 -2.95285 0.00000 0.00000 0.00003 0.00003 -2.95282 D86 0.18927 0.00000 0.00000 0.00002 0.00002 0.18929 D87 0.19948 0.00000 0.00000 0.00002 0.00002 0.19950 D88 -2.94159 0.00000 0.00000 0.00002 0.00002 -2.94157 D89 -3.13219 -0.00000 0.00000 -0.00000 -0.00000 -3.13220 D90 0.02199 0.00000 0.00000 -0.00000 -0.00000 0.02199 D91 0.00888 -0.00000 0.00000 -0.00000 -0.00000 0.00888 D92 -3.12012 0.00000 0.00000 0.00000 0.00000 -3.12012 D93 3.13415 0.00000 0.00000 0.00000 0.00000 3.13416 D94 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00643 D95 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D96 3.13567 0.00000 0.00000 -0.00000 -0.00000 3.13567 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D99 3.12443 -0.00000 0.00000 -0.00000 -0.00000 3.12443 D100 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D101 -0.00138 -0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D104 -0.00421 -0.00000 0.00000 0.00000 0.00000 -0.00421 D105 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D110 3.14149 0.00000 0.00000 0.00000 0.00000 3.14150 D111 -3.13895 0.00000 0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 0.00000 0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.464143D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695289 5.257320 7.294685 2 9 0 -1.100836 8.022685 3.891060 3 9 0 3.912768 9.708381 3.997441 4 8 0 3.114897 5.640134 4.848021 5 1 0 3.295266 5.419606 3.912541 6 7 0 5.250530 7.453915 0.932548 7 7 0 4.383849 6.031056 2.448321 8 7 0 4.972035 7.081500 3.069414 9 7 0 2.056581 7.510315 8.469254 10 7 0 -0.504584 9.396269 15.391888 11 6 0 4.574726 6.304187 1.169918 12 6 0 5.477685 7.916539 2.150275 13 6 0 4.954534 7.172638 4.519304 14 6 0 3.552126 6.930098 5.046558 15 6 0 2.440549 8.033171 4.940781 16 6 0 1.079863 7.561382 4.598059 17 6 0 0.133625 8.438829 4.214327 18 6 0 0.374060 9.858626 4.381690 19 6 0 1.662493 10.257978 4.341440 20 6 0 2.679069 9.399452 4.452132 21 6 0 3.098848 7.552775 6.298591 22 6 0 2.318446 6.883480 7.359214 23 6 0 1.041576 5.476944 8.864614 24 6 0 1.332564 6.725916 9.338962 25 6 0 0.939169 7.282750 10.647935 26 6 0 0.403069 6.470687 11.655019 27 6 0 0.027914 7.009342 12.875152 28 6 0 0.191221 8.379803 13.107597 29 6 0 0.732420 9.200519 12.112268 30 6 0 1.102064 8.651023 10.894655 31 6 0 -0.193595 8.942242 14.371017 32 1 0 4.213604 5.649971 0.389911 33 1 0 5.989152 8.831483 2.408605 34 1 0 0.850593 6.506701 4.674695 35 1 0 -0.454825 10.488594 4.699028 36 1 0 3.738293 8.328398 6.707340 37 1 0 0.478289 4.686886 9.339032 38 1 0 0.285207 5.404494 11.496210 39 1 0 -0.384987 6.373620 13.649989 40 1 0 0.859502 10.261556 12.294704 41 1 0 1.521765 9.280152 10.118965 42 1 0 5.338631 8.148611 4.802713 43 1 0 5.601551 6.395970 4.935126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200982 0.000000 3 F 5.966656 5.290474 0.000000 4 O 2.854470 4.936064 4.232106 0.000000 5 H 3.745018 5.109031 4.333833 0.977900 0.000000 6 N 7.611935 7.029662 4.033087 4.814733 4.103880 7 N 5.595915 6.010811 4.018011 2.742557 1.924273 8 N 5.649568 6.200056 2.980568 2.947870 2.506853 9 N 2.566346 5.584950 5.317335 4.210812 5.164207 10 N 9.356017 11.597900 12.224723 11.763602 12.729026 11 C 6.848347 6.524558 4.474552 4.012544 3.153012 12 C 6.916857 6.805772 3.011924 4.247660 3.755424 13 C 4.689761 6.146932 2.790630 2.416793 2.488866 14 C 3.361562 4.917212 2.991583 1.376442 1.906190 15 C 3.715053 3.693701 2.421498 2.487965 2.935735 16 C 3.599894 2.338396 3.604956 2.809811 3.156762 17 C 4.695679 1.342226 3.992584 4.137903 4.382095 18 C 5.603856 2.405559 3.562678 5.052259 5.334646 19 C 5.807694 3.582648 2.341822 4.867297 5.124426 20 C 5.119100 4.061769 1.350628 3.805147 4.063254 21 C 2.869023 4.863575 3.256440 2.400543 3.206591 22 C 1.742666 5.001736 4.671558 2.913131 3.869969 23 C 1.714717 5.983892 7.059617 4.523087 5.441087 24 C 2.543111 6.105954 6.639609 4.952190 5.916476 25 C 3.989784 7.096794 7.678220 6.408665 7.374824 26 C 4.706868 8.059125 9.024365 7.374216 8.331599 27 C 6.082051 9.111248 10.059357 8.708561 9.671155 28 C 6.767723 9.313511 9.930256 9.180101 10.146276 29 C 6.299607 8.505080 8.730577 8.433376 9.386107 30 C 4.982863 7.368712 7.522608 7.048315 8.000132 31 C 8.198842 10.559269 11.183035 10.608369 11.574145 32 H 7.360162 6.791987 5.438332 4.591513 3.647648 33 H 7.421972 7.288329 2.757665 4.939311 4.599972 34 H 3.023047 2.592367 4.481780 2.430648 2.781920 35 H 6.223074 2.674107 4.491863 6.022680 6.354241 36 H 3.735019 5.607322 3.046038 3.327530 4.058109 37 H 2.446598 6.580394 8.095904 5.294296 6.157844 38 H 4.434277 8.161761 9.376257 7.229184 8.159211 39 H 6.779644 9.923132 11.079848 9.500623 10.453339 40 H 7.123280 8.914970 8.858500 9.049720 9.981888 41 H 4.918318 6.873577 6.585844 6.600807 7.521225 42 H 5.276687 6.504898 2.261511 3.352536 3.523523 43 H 4.703501 6.975547 3.834490 2.600446 2.705165 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185746 6.622388 6.151588 0.000000 10 N 15.683322 14.239290 13.681918 7.618349 0.000000 11 C 1.354596 1.321116 2.090491 7.815121 15.415083 12 C 1.322301 2.200080 1.340816 7.197116 14.605392 13 C 3.609924 2.432666 1.452857 4.910628 12.367683 14 C 4.481523 2.872435 2.438886 3.779967 11.382651 15 C 4.929246 3.741288 3.288786 3.587608 10.943376 16 C 5.553556 4.228427 4.209044 3.992836 11.062731 17 C 6.158153 5.194281 5.153968 4.760704 11.236631 18 C 6.438880 5.870828 5.529546 5.005359 11.054874 19 C 5.688350 5.371829 4.760371 4.974315 11.293855 20 C 4.773364 4.274065 3.541540 4.482588 11.393591 21 C 5.782208 4.334909 3.762780 2.408299 9.953454 22 C 7.086928 5.395312 5.048082 1.301417 8.877357 23 C 9.194639 7.255801 7.183833 2.306760 7.768978 24 C 9.303131 7.567966 7.258059 1.376907 6.866135 25 C 10.630423 8.981438 8.587112 2.459074 5.390406 26 C 11.808303 10.040079 9.744802 3.736847 4.831879 27 C 13.042207 11.342399 10.981896 4.876310 3.509264 28 C 13.216872 11.692515 11.194056 5.074426 2.595252 29 C 12.184010 10.806031 10.209691 4.228681 3.510613 30 C 10.857552 9.432651 8.869864 2.845152 4.833406 31 C 14.575530 13.098804 12.564725 6.476458 1.159755 32 H 2.150321 2.100299 3.131170 8.566762 16.166488 33 H 2.149884 3.228152 2.129233 7.344526 14.527671 34 H 5.853232 4.203198 4.460225 4.106133 11.182322 35 H 7.479755 6.953280 6.611713 5.421431 10.748623 36 H 6.033226 4.881984 4.038735 2.569389 9.724388 37 H 10.054835 8.033809 8.076883 3.349518 7.731843 38 H 11.850971 9.952675 9.787216 4.090808 5.633324 39 H 13.952039 12.179348 11.880545 5.838950 3.490690 40 H 12.500503 11.281375 10.589224 4.861727 3.493137 41 H 10.081126 8.808345 8.150743 2.477882 5.650070 42 H 3.933008 3.307388 2.068199 4.962136 12.158554 43 H 4.154889 2.792877 2.084976 5.128220 12.475197 11 12 13 14 15 11 C 0.000000 12 C 2.091916 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057809 3.615149 1.517752 0.000000 15 C 4.665137 4.126102 2.690405 1.569573 0.000000 16 C 5.054380 5.045654 3.894920 2.590705 1.480375 17 C 5.792107 5.752571 4.993738 3.828188 2.452385 18 C 6.371430 5.898975 5.311705 4.372462 2.813405 19 C 5.845692 4.983897 4.515362 3.891361 2.431943 20 C 4.893579 3.915333 3.184487 2.685755 1.470508 21 C 5.480919 4.795802 2.598834 1.469957 1.583599 22 C 6.613151 6.179081 3.885571 2.621548 2.680581 23 C 8.507398 8.409104 6.088377 4.795004 4.887523 24 C 8.799020 8.383128 6.045439 4.836618 4.720227 25 C 10.198415 9.654535 7.327715 6.190907 5.948855 26 C 11.285734 10.871172 8.492762 7.334805 7.188440 27 C 12.577092 12.064245 9.701466 8.585641 8.356032 28 C 12.885320 12.174737 9.894704 8.853116 8.478001 29 C 11.953539 11.108891 8.921416 7.939131 7.463956 30 C 10.589501 9.805596 7.594225 6.569979 6.133670 31 C 14.281640 13.511551 11.255708 10.248154 9.833335 32 H 1.080193 3.135938 4.463113 4.874489 5.434499 33 H 3.149948 1.079563 2.877021 4.063638 4.431907 34 H 5.117972 5.456218 4.160523 2.759679 2.220106 35 H 7.433725 6.950272 6.347365 5.370226 3.804043 36 H 5.954838 4.895095 2.757268 2.179013 2.211793 37 H 9.280672 9.332891 7.031750 5.736358 5.864528 38 H 11.217920 10.982655 8.579404 7.389062 7.384382 39 H 13.429659 12.999806 10.607465 9.477845 9.305271 40 H 12.378389 11.390178 9.314910 8.419290 7.845100 41 H 9.912739 9.000487 6.897951 5.947641 5.404879 42 H 4.145196 2.666201 1.086451 2.176197 2.903665 43 H 3.903791 3.175354 1.093047 2.120814 3.559830 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449705 0.000000 19 C 2.770730 2.379685 1.349504 0.000000 20 C 2.440749 2.731050 2.351354 1.335195 0.000000 21 C 2.639732 3.731193 4.051658 3.634787 2.644965 22 C 3.101227 4.133142 4.636569 4.574327 3.861513 23 C 4.748666 5.587692 6.304072 6.610819 6.126781 24 C 4.820582 5.534745 5.941981 6.128584 5.730791 25 C 6.057923 6.586101 6.798552 7.010497 6.774633 26 C 7.172750 7.701304 8.023733 8.331757 8.101816 27 C 8.361914 8.778639 8.965329 9.276299 9.148142 28 C 8.594866 8.893652 8.852220 9.085026 9.063450 29 C 7.698755 7.957148 7.766812 7.897407 7.906118 30 C 6.390222 6.753494 6.663858 6.770599 6.674818 31 C 9.951842 10.174421 10.047320 10.284388 10.336610 32 H 5.584114 6.249009 6.956232 6.584563 5.737163 33 H 5.523403 6.140195 6.039647 4.948809 3.931315 34 H 1.082030 2.111658 3.398285 3.852573 3.429412 35 H 3.306665 2.186948 1.088400 2.159651 3.326933 36 H 3.479171 4.384169 4.366727 3.691843 2.712024 37 H 5.576866 6.360697 7.164705 7.577290 7.136771 38 H 7.271047 7.890247 8.394259 8.754654 8.444483 39 H 9.246296 9.672940 9.930900 10.292206 10.156016 40 H 8.159524 8.315150 7.938123 7.993699 8.096911 41 H 5.799125 6.123685 5.879472 5.861378 5.785031 42 H 4.303932 5.246191 5.267673 4.263355 2.959862 43 H 4.681608 5.881415 6.294675 5.548310 4.218422 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540012 1.475884 0.000000 26 C 6.093395 4.721548 3.030112 2.508630 1.400381 27 C 7.278537 5.973939 4.411368 3.779826 2.421907 28 C 7.449888 6.309356 5.210815 4.270903 2.795154 29 C 6.489521 5.520478 4.950540 3.764978 2.421746 30 C 5.130020 4.135594 3.768223 2.485830 1.399849 31 C 8.828072 7.727498 6.622266 5.706386 4.230651 32 H 6.306809 7.326960 9.050540 9.462745 10.891049 33 H 5.012079 6.463537 8.798380 8.610869 9.787106 34 H 2.964112 3.082725 4.318830 4.694224 6.024093 35 H 4.879163 5.269199 6.686401 6.235502 6.900011 36 H 1.085153 2.128073 4.478494 3.909081 4.945378 37 H 4.932031 3.482942 1.080072 2.210753 2.943493 38 H 6.288635 4.841095 2.739095 2.738035 2.162194 39 H 8.220132 6.866029 5.073354 4.653928 3.404737 40 H 6.950218 6.156215 5.889922 4.632596 3.404626 41 H 4.479540 3.740985 4.033407 2.677372 2.146821 42 H 2.758496 4.154247 6.488569 6.216927 7.366926 43 H 3.075834 4.110066 6.089241 6.142221 7.427003 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920420 13.238169 13.615104 12.733369 11.359473 33 H 11.057750 12.182165 12.177373 11.042214 9.794347 34 H 6.994748 8.256933 8.663551 7.911265 6.584016 35 H 8.078699 8.898720 8.693009 7.617402 6.647283 36 H 6.249347 7.317699 7.317626 6.245728 4.958568 37 H 2.924278 4.254502 5.284139 5.303613 4.303887 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406544 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609837 9.729641 9.773452 8.703636 7.437249 43 H 8.496279 9.720373 9.999827 9.115114 7.800425 31 32 33 34 35 31 C 0.000000 32 H 15.024439 0.000000 33 H 13.466176 4.165298 0.000000 34 H 10.051908 5.513910 6.078203 0.000000 35 H 9.798306 7.985924 7.036824 4.190487 0.000000 36 H 8.635305 6.878212 4.878379 3.973542 5.126598 37 H 6.624225 9.745095 9.776405 5.020595 7.487332 38 H 4.583604 11.783142 11.263383 6.933080 8.520411 39 H 2.674758 14.053482 13.154445 9.060920 9.851781 40 H 2.675944 13.200030 11.229130 8.494913 7.711893 41 H 4.597454 10.727474 8.922359 6.146754 5.894316 42 H 11.080966 5.194392 2.573178 4.780663 6.249033 43 H 11.362361 4.810601 3.530618 4.759378 7.313344 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588345 2.281592 0.000000 39 H 8.308006 4.708999 2.455021 0.000000 40 H 6.575954 6.321255 4.955649 4.301348 0.000000 41 H 4.178279 4.774435 4.294951 4.954973 2.477011 42 H 2.494195 7.495642 8.824408 10.685723 8.980927 43 H 3.216637 6.968728 8.502609 10.572983 9.570432 41 42 43 41 H 0.000000 42 H 6.641640 0.000000 43 H 7.199677 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248750 0.0642520 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8917868519 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8576697596 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000016 0.000009 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 94. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2705 2504. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1805. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3255 241. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001441 -0.000000293 0.000000094 2 9 -0.000000066 -0.000002241 -0.000000103 3 9 -0.000001182 0.000001021 0.000000007 4 8 0.000001391 0.000000645 0.000000154 5 1 0.000001549 0.000000673 0.000000098 6 7 0.000000271 0.000001818 0.000000065 7 7 0.000001059 0.000001287 0.000000144 8 7 0.000000640 0.000001582 0.000000204 9 7 0.000000152 -0.000000000 0.000000079 10 7 -0.000001504 -0.000001388 -0.000000156 11 6 0.000001129 0.000001439 0.000000212 12 6 -0.000000220 0.000001910 -0.000000104 13 6 0.000000266 0.000001752 0.000000079 14 6 0.000000486 0.000000590 0.000000161 15 6 0.000000036 0.000000248 -0.000000035 16 6 0.000000047 -0.000000912 0.000000014 17 6 -0.000000688 -0.000001309 -0.000000136 18 6 -0.000001209 -0.000001296 -0.000000164 19 6 -0.000001816 -0.000000431 -0.000000111 20 6 -0.000001330 0.000000218 -0.000000078 21 6 0.000000074 0.000000617 -0.000000035 22 6 0.000000413 0.000000079 -0.000000021 23 6 0.000001417 -0.000000676 0.000000029 24 6 0.000000373 -0.000000502 0.000000031 25 6 0.000000086 -0.000000647 -0.000000029 26 6 0.000000584 -0.000000959 0.000000002 27 6 0.000000184 -0.000001079 -0.000000040 28 6 -0.000000731 -0.000001046 -0.000000070 29 6 -0.000001239 -0.000000765 -0.000000046 30 6 -0.000000813 -0.000000535 -0.000000055 31 6 -0.000001086 -0.000001274 -0.000000209 32 1 0.000001457 0.000001115 0.000000153 33 1 -0.000000668 0.000002351 0.000000085 34 1 0.000000764 -0.000001044 -0.000000006 35 1 -0.000001837 -0.000001846 -0.000000306 36 1 -0.000000562 0.000001081 0.000000035 37 1 0.000001855 -0.000000990 0.000000070 38 1 0.000001278 -0.000001041 0.000000021 39 1 0.000000553 -0.000001379 -0.000000048 40 1 -0.000001927 -0.000000643 -0.000000147 41 1 -0.000001184 -0.000000287 -0.000000110 42 1 -0.000000270 0.000002018 0.000000056 43 1 0.000000826 0.000002139 0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002351 RMS 0.000000917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000355 RMS 0.000000060 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= -1.27D-11 DEPred=-2.46D-11 R= 5.17D-01 Trust test= 5.17D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-6.40359812D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99651204D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003184 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24035 -0.00000 0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 -0.00000 0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 -0.00000 0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 -0.00000 0.00000 0.00000 0.00000 2.55982 R8 2.49879 -0.00000 0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 -0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 0.00000 0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R14 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R15 2.19162 0.00000 0.00000 0.00000 0.00000 2.19162 R16 2.04127 -0.00000 0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 -0.00000 0.00000 0.00000 0.00000 2.86814 R19 2.05309 0.00000 0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R21 2.96606 -0.00000 0.00000 0.00001 0.00001 2.96607 R22 2.77782 0.00000 0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 0.00000 0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 -0.00000 0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 0.00000 0.00000 0.00000 0.00000 2.99257 R26 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R27 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R28 2.73954 -0.00000 0.00000 -0.00000 -0.00000 2.73954 R29 2.55019 -0.00000 0.00000 0.00000 0.00000 2.55020 R30 2.05678 -0.00000 0.00000 0.00000 0.00000 2.05678 R31 2.52315 0.00000 0.00000 0.00000 0.00000 2.52315 R32 2.79137 0.00000 0.00000 0.00000 0.00000 2.79137 R33 2.05064 -0.00000 0.00000 0.00000 0.00000 2.05064 R34 2.58389 -0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R36 2.78902 0.00000 0.00000 0.00000 0.00000 2.78902 R37 2.64634 -0.00000 0.00000 0.00000 0.00000 2.64634 R38 2.64533 0.00000 0.00000 0.00000 0.00000 2.64533 R39 2.61822 0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 -0.00000 0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R44 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.55370 0.00000 0.00000 -0.00000 -0.00000 1.55370 A2 1.86579 -0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79392 -0.00000 0.00000 -0.00000 -0.00000 1.79392 A4 1.79324 -0.00000 0.00000 0.00000 0.00000 1.79324 A5 1.90961 -0.00000 0.00000 -0.00000 -0.00000 1.90961 A6 2.09550 -0.00000 0.00000 -0.00000 -0.00000 2.09550 A7 2.27783 0.00000 0.00000 0.00000 0.00000 2.27783 A8 1.94999 -0.00000 0.00000 0.00000 0.00000 1.94999 A9 2.00108 0.00000 0.00000 0.00000 0.00000 2.00108 A10 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A11 2.12379 -0.00000 0.00000 0.00000 0.00000 2.12379 A12 1.92690 0.00000 0.00000 0.00000 0.00000 1.92690 A13 2.21214 -0.00000 0.00000 -0.00000 -0.00000 2.21214 A14 2.14415 -0.00000 0.00000 -0.00000 -0.00000 2.14415 A15 1.92601 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A16 1.88853 0.00000 0.00000 0.00000 0.00000 1.88853 A17 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A18 1.96016 0.00000 0.00000 0.00000 0.00000 1.96016 A19 1.87680 0.00000 0.00000 -0.00000 -0.00000 1.87680 A20 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A21 1.97487 -0.00000 0.00000 -0.00000 -0.00000 1.97487 A22 2.00860 0.00000 0.00000 -0.00000 -0.00000 2.00859 A23 2.00633 0.00000 0.00000 -0.00000 -0.00000 2.00633 A24 2.11608 -0.00000 0.00000 -0.00000 -0.00000 2.11608 A25 2.10962 0.00000 0.00000 0.00001 0.00001 2.10962 A26 2.02926 -0.00000 0.00000 -0.00001 -0.00001 2.02926 A27 2.16578 0.00000 0.00000 -0.00000 -0.00000 2.16578 A28 1.94794 -0.00000 0.00000 0.00000 0.00000 1.94794 A29 2.07592 -0.00000 0.00000 0.00001 0.00001 2.07592 A30 2.09364 0.00000 0.00000 -0.00000 -0.00000 2.09364 A31 2.09936 -0.00000 0.00000 0.00000 0.00000 2.09936 A32 2.08174 0.00000 0.00000 0.00000 0.00000 2.08174 A33 2.10196 0.00000 0.00000 -0.00000 -0.00000 2.10196 A34 2.10946 -0.00000 0.00000 -0.00000 -0.00000 2.10946 A35 2.07600 0.00000 0.00000 -0.00000 -0.00000 2.07600 A36 2.08154 0.00000 0.00000 0.00000 0.00000 2.08154 A37 2.03166 0.00000 0.00000 0.00000 0.00000 2.03167 A38 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 A39 2.17064 0.00000 0.00000 -0.00000 -0.00000 2.17064 A40 2.13431 -0.00000 0.00000 -0.00001 -0.00001 2.13431 A41 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06297 A42 2.11820 0.00000 0.00000 -0.00000 -0.00000 2.11820 A43 2.09610 0.00000 0.00000 0.00001 0.00001 2.09611 A44 2.19267 -0.00000 0.00000 -0.00000 -0.00000 2.19267 A45 2.02851 0.00000 0.00000 0.00000 0.00000 2.02851 A46 2.13351 0.00000 0.00000 0.00000 0.00000 2.13351 A47 1.92954 -0.00000 0.00000 -0.00000 -0.00000 1.92954 A48 1.94413 -0.00000 0.00000 -0.00000 -0.00000 1.94413 A49 1.99225 -0.00000 0.00000 -0.00000 -0.00000 1.99225 A50 2.19586 -0.00000 0.00000 0.00000 0.00000 2.19586 A51 2.09498 0.00000 0.00000 -0.00000 -0.00000 2.09498 A52 1.93209 0.00000 0.00000 0.00000 0.00000 1.93209 A53 2.10284 -0.00000 0.00000 -0.00000 -0.00000 2.10284 A54 2.24820 -0.00000 0.00000 0.00000 0.00000 2.24820 A55 1.99670 -0.00000 0.00000 -0.00000 -0.00000 1.99670 A56 2.07765 0.00000 0.00000 -0.00000 -0.00000 2.07765 A57 2.20879 0.00000 0.00000 0.00000 0.00000 2.20879 A58 2.11891 0.00000 0.00000 0.00000 0.00000 2.11891 A59 2.08757 0.00000 0.00000 -0.00000 -0.00000 2.08757 A60 2.07671 -0.00000 0.00000 -0.00000 -0.00000 2.07671 A61 2.10775 -0.00000 0.00000 0.00000 0.00000 2.10775 A62 2.10186 -0.00000 0.00000 0.00000 0.00000 2.10186 A63 2.07351 0.00000 0.00000 -0.00000 -0.00000 2.07350 A64 2.08904 0.00000 0.00000 0.00000 0.00000 2.08904 A65 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A66 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A67 2.09603 0.00000 0.00000 -0.00000 -0.00000 2.09603 A68 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A69 2.09443 -0.00000 0.00000 0.00000 0.00000 2.09443 A70 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A71 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A72 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A73 2.10749 -0.00000 0.00000 0.00000 0.00000 2.10749 A74 2.07889 -0.00000 0.00000 -0.00000 -0.00000 2.07889 A75 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 A76 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 A77 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D2 3.13443 0.00000 0.00000 0.00000 0.00000 3.13443 D3 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D4 3.12197 -0.00000 0.00000 0.00000 0.00000 3.12197 D5 -0.84939 0.00000 0.00000 -0.00000 -0.00000 -0.84940 D6 1.68806 -0.00000 0.00000 -0.00001 -0.00001 1.68805 D7 2.91112 -0.00000 0.00000 -0.00001 -0.00001 2.91111 D8 -0.00816 0.00000 0.00000 -0.00000 -0.00000 -0.00816 D9 3.13412 -0.00000 0.00000 -0.00000 -0.00000 3.13411 D10 0.00732 0.00000 0.00000 0.00000 0.00000 0.00732 D11 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13052 D12 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 D13 3.11971 -0.00000 0.00000 -0.00001 -0.00001 3.11970 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13673 0.00000 0.00000 0.00000 0.00000 -3.13673 D16 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D17 3.13351 -0.00000 0.00000 -0.00000 -0.00000 3.13350 D18 -3.12185 0.00000 0.00000 0.00001 0.00001 -3.12184 D19 0.01616 0.00000 0.00000 0.00001 0.00001 0.01617 D20 -0.84256 0.00000 0.00000 0.00000 0.00000 -0.84256 D21 -2.99357 0.00000 0.00000 0.00000 0.00000 -2.99357 D22 1.21627 0.00000 0.00000 0.00000 0.00000 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2.44944 -0.00000 0.00000 -0.00002 -0.00002 2.44943 D42 -0.10031 -0.00000 0.00000 -0.00001 -0.00001 -0.10031 D43 0.07800 -0.00000 0.00000 0.00001 0.00001 0.07800 D44 2.67105 0.00000 0.00000 0.00000 0.00000 2.67106 D45 -2.39295 -0.00000 0.00000 0.00000 0.00000 -2.39295 D46 0.20011 -0.00000 0.00000 -0.00000 -0.00000 0.20010 D47 -2.89971 0.00000 0.00000 0.00003 0.00003 -2.89968 D48 0.25882 0.00000 0.00000 0.00002 0.00002 0.25884 D49 -0.27819 0.00000 0.00000 0.00002 0.00002 -0.27817 D50 2.88033 -0.00000 0.00000 0.00001 0.00001 2.88034 D51 2.27670 0.00000 0.00000 0.00003 0.00003 2.27673 D52 -0.84796 0.00000 0.00000 0.00002 0.00002 -0.84793 D53 0.06505 -0.00000 0.00000 -0.00004 -0.00004 0.06501 D54 3.09163 -0.00000 0.00000 -0.00003 -0.00003 3.09160 D55 -2.50836 -0.00000 0.00000 -0.00003 -0.00003 -2.50839 D56 0.51821 -0.00000 0.00000 -0.00002 -0.00002 0.51819 D57 1.22663 -0.00000 0.00000 -0.00004 -0.00004 1.22659 D58 -2.02998 -0.00000 0.00000 -0.00003 -0.00003 -2.03001 D59 -0.22248 0.00000 0.00000 -0.00001 -0.00001 -0.22249 D60 -2.56453 0.00000 0.00000 -0.00001 -0.00001 -2.56454 D61 2.28300 0.00000 0.00000 0.00000 0.00000 2.28300 D62 -0.05905 0.00000 0.00000 0.00001 0.00001 -0.05905 D63 3.13257 -0.00000 0.00000 -0.00001 -0.00001 3.13257 D64 -0.20337 0.00000 0.00000 -0.00001 -0.00001 -0.20337 D65 -0.02615 0.00000 0.00000 0.00000 0.00000 -0.02615 D66 2.92110 0.00000 0.00000 0.00000 0.00000 2.92110 D67 -2.83580 0.00000 0.00000 -0.00001 -0.00001 -2.83580 D68 0.48866 -0.00000 0.00000 -0.00001 -0.00001 0.48865 D69 0.49639 -0.00000 0.00000 -0.00001 -0.00001 0.49638 D70 -2.46234 -0.00000 0.00000 -0.00001 -0.00001 -2.46235 D71 -0.26150 0.00000 0.00000 0.00000 0.00000 -0.26150 D72 2.68490 0.00000 0.00000 0.00001 0.00001 2.68491 D73 2.76701 -0.00000 0.00000 0.00002 0.00002 2.76703 D74 -0.25585 -0.00000 0.00000 0.00001 0.00001 -0.25584 D75 -0.07125 -0.00000 0.00000 -0.00002 -0.00002 -0.07127 D76 3.05464 -0.00000 0.00000 -0.00002 -0.00002 3.05462 D77 1.26041 -0.00000 0.00000 -0.00002 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-0.00000 -0.00693 D96 3.13567 -0.00000 0.00000 0.00000 0.00000 3.13567 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D99 3.12443 0.00000 0.00000 0.00000 0.00000 3.12443 D100 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D104 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14145 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D110 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00163 0.00000 0.00000 -0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.635142D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695275 5.257327 7.294687 2 9 0 -1.100812 8.022649 3.890979 3 9 0 3.912785 9.708386 3.997485 4 8 0 3.114904 5.640135 4.848036 5 1 0 3.295270 5.419608 3.912555 6 7 0 5.250499 7.453940 0.932557 7 7 0 4.383836 6.031069 2.448329 8 7 0 4.972031 7.081508 3.069424 9 7 0 2.056585 7.510315 8.469266 10 7 0 -0.504577 9.396265 15.391902 11 6 0 4.574698 6.304210 1.169927 12 6 0 5.477668 7.916554 2.150285 13 6 0 4.954537 7.172638 4.519315 14 6 0 3.552129 6.930099 5.046571 15 6 0 2.440547 8.033170 4.940783 16 6 0 1.079871 7.561370 4.598042 17 6 0 0.133638 8.438806 4.214269 18 6 0 0.374061 9.858606 4.381610 19 6 0 1.662493 10.257969 4.341392 20 6 0 2.679069 9.399448 4.452129 21 6 0 3.098842 7.552780 6.298597 22 6 0 2.318441 6.883484 7.359220 23 6 0 1.041570 5.476948 8.864620 24 6 0 1.332567 6.725917 9.338972 25 6 0 0.939177 7.282749 10.647948 26 6 0 0.403053 6.470689 11.655023 27 6 0 0.027899 7.009344 12.875156 28 6 0 0.191233 8.379800 13.107612 29 6 0 0.732457 9.200511 12.112294 30 6 0 1.102099 8.651016 10.894680 31 6 0 -0.193585 8.942238 14.371032 32 1 0 4.213565 5.650002 0.389919 33 1 0 5.989137 8.831497 2.408617 34 1 0 0.850602 6.506689 4.674691 35 1 0 -0.454840 10.488574 4.698907 36 1 0 3.738279 8.328410 6.707346 37 1 0 0.478282 4.686890 9.339037 38 1 0 0.285169 5.404500 11.496205 39 1 0 -0.385023 6.373625 13.649985 40 1 0 0.859559 10.261544 12.294738 41 1 0 1.521819 9.280142 10.118998 42 1 0 5.338639 8.148609 4.802728 43 1 0 5.601551 6.395966 4.935131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200994 0.000000 3 F 5.966641 5.290482 0.000000 4 O 2.854469 4.936050 4.232105 0.000000 5 H 3.745015 5.108995 4.333839 0.977900 0.000000 6 N 7.611927 7.029569 4.033087 4.814731 4.103879 7 N 5.595911 6.010740 4.018013 2.742555 1.924271 8 N 5.649568 6.200010 2.980569 2.947870 2.506853 9 N 2.566346 5.585011 5.317312 4.210810 5.164204 10 N 9.356017 11.597998 12.224698 11.763600 12.729024 11 C 6.848338 6.524460 4.474554 4.012541 3.153010 12 C 6.916853 6.805709 3.011921 4.247658 3.755423 13 C 4.689765 6.146916 2.790622 2.416791 2.488864 14 C 3.361562 4.917207 2.991576 1.376442 1.906188 15 C 3.715050 3.693700 2.421496 2.487966 2.935730 16 C 3.599893 2.338396 3.604962 2.809805 3.156744 17 C 4.695689 1.342226 3.992590 4.137894 4.382066 18 C 5.603873 2.405558 3.562679 5.052254 5.334621 19 C 5.807706 3.582650 2.341821 4.867297 5.124413 20 C 5.119097 4.061769 1.350629 3.805146 4.063247 21 C 2.869024 4.863588 3.256417 2.400542 3.206588 22 C 1.742667 5.001768 4.671537 2.913129 3.869965 23 C 1.714717 5.983937 7.059599 4.523084 5.441084 24 C 2.543111 6.106020 6.639588 4.952188 5.916473 25 C 3.989784 7.096876 7.678197 6.408663 7.374821 26 C 4.706869 8.059192 9.024343 7.374214 8.331596 27 C 6.082051 9.111324 10.059334 8.708559 9.671153 28 C 6.767723 9.313606 9.930231 9.180099 10.146273 29 C 6.299608 8.505190 8.730552 8.433373 9.386105 30 C 4.982864 7.368819 7.522584 7.048312 8.000129 31 C 8.198842 10.559366 11.183010 10.608367 11.574142 32 H 7.360149 6.791869 5.438335 4.591509 3.647645 33 H 7.421969 7.288279 2.757658 4.939309 4.599972 34 H 3.023037 2.592365 4.481788 2.430643 2.781905 35 H 6.223104 2.674101 4.491863 6.022680 6.354219 36 H 3.735021 5.607336 3.046002 3.327530 4.058108 37 H 2.446597 6.580438 8.095888 5.294293 6.157841 38 H 4.434277 8.161808 9.376237 7.229183 8.159209 39 H 6.779644 9.923197 11.079825 9.500621 10.453336 40 H 7.123280 8.915092 8.858474 9.049717 9.981885 41 H 4.918318 6.873696 6.585820 6.600804 7.521222 42 H 5.276691 6.504896 2.261499 3.352535 3.523522 43 H 4.703509 6.975530 3.834480 2.600439 2.705156 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185734 6.622382 6.151585 0.000000 10 N 15.683309 14.239284 13.681916 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815109 15.415071 12 C 1.322300 2.200080 1.340816 7.197107 14.605384 13 C 3.609925 2.432666 1.452857 4.910627 12.367684 14 C 4.481516 2.872429 2.438884 3.779966 11.382650 15 C 4.929220 3.741270 3.288777 3.587617 10.943386 16 C 5.553509 4.228389 4.209021 3.992862 11.062763 17 C 6.158073 5.194220 5.153928 4.760758 11.236705 18 C 6.438791 5.870767 5.529506 5.005426 11.054967 19 C 5.688280 5.371786 4.760342 4.974359 11.293914 20 C 4.773327 4.274041 3.541525 4.482599 11.393605 21 C 5.782196 4.334902 3.762778 2.408299 9.953455 22 C 7.086917 5.395305 5.048080 1.301417 8.877357 23 C 9.194629 7.255796 7.183832 2.306760 7.768979 24 C 9.303120 7.567960 7.258057 1.376907 6.866135 25 C 10.630411 8.981433 8.587109 2.459074 5.390406 26 C 11.808293 10.040075 9.744802 3.736849 4.831879 27 C 13.042197 11.342395 10.981896 4.876311 3.509264 28 C 13.216859 11.692509 11.194053 5.074426 2.595252 29 C 12.183995 10.806024 10.209685 4.228680 3.510613 30 C 10.857537 9.432643 8.869857 2.845150 4.833406 31 C 14.575517 13.098798 12.564723 6.476458 1.159755 32 H 2.150321 2.100299 3.131170 8.566748 16.166473 33 H 2.149884 3.228152 2.129233 7.344518 14.527663 34 H 5.853200 4.203170 4.460210 4.106148 11.182342 35 H 7.479658 6.953218 6.611675 5.421521 10.748756 36 H 6.033216 4.881981 4.038735 2.569384 9.724385 37 H 10.054826 8.033805 8.076882 3.349518 7.731843 38 H 11.850965 9.952674 9.787220 4.090811 5.633324 39 H 13.952031 12.179345 11.880547 5.838953 3.490690 40 H 12.500486 11.281366 10.589215 4.861725 3.493136 41 H 10.081109 8.808335 8.150733 2.477878 5.650070 42 H 3.933009 3.307388 2.068199 4.962136 12.158554 43 H 4.154895 2.792877 2.084976 5.128222 12.475202 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057802 3.615144 1.517752 0.000000 15 C 4.665110 4.126085 2.690408 1.569577 0.000000 16 C 5.054329 5.045621 3.894914 2.590703 1.480374 17 C 5.792023 5.752515 4.993726 3.828186 2.452385 18 C 6.371341 5.898913 5.311699 4.372464 2.813406 19 C 5.845626 4.983848 4.515361 3.891365 2.431948 20 C 4.893543 3.915306 3.184486 2.685755 1.470507 21 C 5.480907 4.795794 2.598838 1.469956 1.583599 22 C 6.613139 6.179074 3.885573 2.621547 2.680584 23 C 8.507389 8.409099 6.088379 4.795003 4.887526 24 C 8.799009 8.383121 6.045439 4.836616 4.720234 25 C 10.198404 9.654527 7.327714 6.190905 5.948864 26 C 11.285725 10.871168 8.492766 7.334806 7.188446 27 C 12.577082 12.064240 9.701470 8.585641 8.356038 28 C 12.885308 12.174729 9.894704 8.853115 8.478011 29 C 11.953526 11.108879 8.921410 7.939129 7.463969 30 C 10.589489 9.805584 7.594219 6.569976 6.133683 31 C 14.281628 13.511543 11.255708 10.248153 9.833344 32 H 1.080193 3.135937 4.463112 4.874480 5.434468 33 H 3.149947 1.079563 2.877022 4.063634 4.431894 34 H 5.117935 5.456197 4.160518 2.759677 2.220106 35 H 7.433630 6.950209 6.347365 5.370234 3.804048 36 H 5.954829 4.895089 2.757276 2.179013 2.211791 37 H 9.280663 9.332885 7.031751 5.736357 5.864530 38 H 11.217913 10.982654 8.579412 7.389064 7.384384 39 H 13.429650 12.999803 10.607472 9.477846 9.305275 40 H 12.378375 11.390164 9.314902 8.419287 7.845115 41 H 9.912725 9.000472 6.897940 5.947636 5.404897 42 H 4.145197 2.666202 1.086450 2.176199 2.903673 43 H 3.903794 3.175359 1.093047 2.120813 3.559834 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770734 2.379688 1.349505 0.000000 20 C 2.440750 2.731049 2.351352 1.335196 0.000000 21 C 2.639736 3.731206 4.051679 3.634804 2.644964 22 C 3.101240 4.133172 4.636607 4.574353 3.861516 23 C 4.748681 5.587729 6.304116 6.610847 6.126784 24 C 4.820607 5.534800 5.942047 6.128626 5.730800 25 C 6.057953 6.586167 6.798632 7.010547 6.774645 26 C 7.172771 7.701357 8.023799 8.331799 8.101824 27 C 8.361937 8.778697 8.965403 9.276346 9.148152 28 C 8.594899 8.893726 8.852311 9.085083 9.063465 29 C 7.698796 7.957235 7.766918 7.897474 7.906137 30 C 6.390264 6.753580 6.663962 6.770666 6.674836 31 C 9.951875 10.174495 10.047412 10.284447 10.336624 32 H 5.584055 6.248910 6.956129 6.584487 5.737123 33 H 5.523378 6.140151 6.039597 4.948767 3.931293 34 H 1.082030 2.111658 3.398284 3.852578 3.429414 35 H 3.306666 2.186946 1.088400 2.159651 3.326932 36 H 3.479173 4.384183 4.366750 3.691859 2.712020 37 H 5.576878 6.360731 7.164746 7.577317 7.136773 38 H 7.271058 7.890284 8.394309 8.754687 8.444488 39 H 9.246314 9.672989 9.930965 10.292247 10.156023 40 H 8.159571 8.315246 7.938240 7.993774 8.096934 41 H 5.799176 6.123783 5.879590 5.861455 5.785055 42 H 4.303934 5.246192 5.267681 4.263365 2.959870 43 H 4.681601 5.881404 6.294674 5.548313 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540012 1.475885 0.000000 26 C 6.093398 4.721549 3.030111 2.508630 1.400382 27 C 7.278540 5.973941 4.411368 3.779826 2.421907 28 C 7.449888 6.309357 5.210816 4.270904 2.795154 29 C 6.489520 5.520477 4.950541 3.764978 2.421746 30 C 5.130018 4.135593 3.768225 2.485830 1.399849 31 C 8.828073 7.727499 6.622267 5.706386 4.230651 32 H 6.306794 7.326946 9.050528 9.462732 10.891035 33 H 5.012073 6.463532 8.798375 8.610862 9.787099 34 H 2.964111 3.082729 4.318835 4.694238 6.024111 35 H 4.879195 5.269253 6.686465 6.235593 6.900123 36 H 1.085153 2.128072 4.478494 3.909079 4.945375 37 H 4.932031 3.482942 1.080072 2.210753 2.943493 38 H 6.288640 4.841098 2.739093 2.738035 2.162194 39 H 8.220135 6.866032 5.073353 4.653929 3.404737 40 H 6.950215 6.156213 5.889924 4.632596 3.404626 41 H 4.479536 3.740982 4.033409 2.677372 2.146821 42 H 2.758501 4.154249 6.488570 6.216927 7.366925 43 H 3.075844 4.110073 6.089245 6.142224 7.427005 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787701 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920407 13.238155 13.615090 12.733354 11.359459 33 H 11.057747 12.182161 12.177365 11.042201 9.794334 34 H 6.994757 8.256944 8.663571 7.911294 6.584045 35 H 8.078795 8.898828 8.693139 7.617552 6.647427 36 H 6.249350 7.317701 7.317622 6.245718 4.958557 37 H 2.924276 4.254500 5.284140 5.303615 4.303890 38 H 1.084380 2.131482 3.384946 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609841 9.729644 9.773451 8.703629 7.437241 43 H 8.496288 9.720382 9.999829 9.115109 7.800419 31 32 33 34 35 31 C 0.000000 32 H 15.024424 0.000000 33 H 13.466168 4.165298 0.000000 34 H 10.051927 5.513865 6.078187 0.000000 35 H 9.798439 7.985810 7.036773 4.190486 0.000000 36 H 8.635301 6.878201 4.878373 3.973541 5.126635 37 H 6.624225 9.745083 9.776401 5.020599 7.487394 38 H 4.583604 11.783131 11.263384 6.933079 8.520487 39 H 2.674758 14.053469 13.154444 9.060925 9.851877 40 H 2.675944 13.200015 11.229114 8.494947 7.712058 41 H 4.597454 10.727459 8.922342 6.146791 5.894478 42 H 11.080965 5.194392 2.573179 4.780665 6.249049 43 H 11.362365 4.810605 3.530625 4.759370 7.313352 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588353 2.281585 0.000000 39 H 8.308011 4.708996 2.455021 0.000000 40 H 6.575941 6.321258 4.955649 4.301348 0.000000 41 H 4.178261 4.774439 4.294951 4.954973 2.477011 42 H 2.494203 7.495643 8.824417 10.685730 8.980917 43 H 3.216655 6.968731 8.502624 10.572996 9.570423 41 42 43 41 H 0.000000 42 H 6.641627 0.000000 43 H 7.199664 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248751 0.0642519 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8918410767 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8577239755 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000019 -0.000008 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1103. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1224 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1103. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2235 212. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001631 -0.000000307 0.000000040 2 9 -0.000000190 -0.000002305 -0.000000085 3 9 -0.000001472 0.000000966 -0.000000051 4 8 0.000001300 0.000000551 0.000000166 5 1 0.000001491 0.000000547 0.000000069 6 7 0.000000261 0.000001725 0.000000196 7 7 0.000001164 0.000001137 0.000000160 8 7 0.000000417 0.000001863 0.000000081 9 7 -0.000000161 -0.000000009 0.000000011 10 7 -0.000001479 -0.000001362 -0.000000066 11 6 0.000001024 0.000001379 -0.000000050 12 6 0.000000054 0.000002039 0.000000156 13 6 0.000000238 0.000001714 0.000000313 14 6 0.000000515 0.000001102 0.000000060 15 6 -0.000000093 0.000000027 0.000000063 16 6 0.000000036 -0.000000775 -0.000000127 17 6 -0.000000510 -0.000001294 -0.000000184 18 6 -0.000001297 -0.000001214 -0.000000157 19 6 -0.000001735 -0.000000747 -0.000000019 20 6 -0.000001036 0.000000460 -0.000000170 21 6 0.000000106 0.000000532 -0.000000020 22 6 0.000000475 0.000000124 0.000000035 23 6 0.000001273 -0.000000599 0.000000086 24 6 0.000000565 -0.000000382 0.000000014 25 6 0.000000092 -0.000000623 -0.000000065 26 6 0.000000581 -0.000000958 0.000000013 27 6 0.000000218 -0.000001072 -0.000000003 28 6 -0.000000766 -0.000000978 0.000000032 29 6 -0.000001291 -0.000000780 -0.000000106 30 6 -0.000000854 -0.000000510 -0.000000066 31 6 -0.000001043 -0.000001373 -0.000000442 32 1 0.000001527 0.000001044 0.000000176 33 1 -0.000000683 0.000002289 0.000000057 34 1 0.000000784 -0.000001050 -0.000000002 35 1 -0.000001813 -0.000001844 -0.000000082 36 1 -0.000000450 0.000000976 0.000000013 37 1 0.000001802 -0.000001039 0.000000078 38 1 0.000001334 -0.000001076 0.000000039 39 1 0.000000638 -0.000001412 -0.000000039 40 1 -0.000001958 -0.000000640 -0.000000186 41 1 -0.000001259 -0.000000293 -0.000000078 42 1 -0.000000327 0.000001954 0.000000051 43 1 0.000000893 0.000002212 0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002305 RMS 0.000000921 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 0.000000074 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= 3.05D-11 DEPred=-2.64D-11 R=-1.16D+00 Trust test=-1.16D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-1.25080626D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38379 0.61621 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 -0.00000 0.00000 -0.00000 3.29316 R2 3.24034 0.00000 0.00000 -0.00000 0.00000 3.24035 R3 2.53644 -0.00000 0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 -0.00000 -0.00000 0.00000 -0.00000 2.55232 R5 1.84796 0.00000 -0.00000 0.00000 -0.00000 1.84796 R6 2.60110 0.00000 0.00000 -0.00000 0.00000 2.60110 R7 2.55982 -0.00000 -0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 0.00000 0.00000 -0.00000 0.00000 2.49879 R9 2.55997 0.00000 -0.00000 0.00000 0.00000 2.55997 R10 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 -0.00000 -0.00000 0.00000 -0.00000 2.53378 R12 2.74550 0.00000 -0.00000 0.00000 -0.00000 2.74550 R13 2.45932 0.00000 -0.00000 0.00000 0.00000 2.45932 R14 2.60198 -0.00000 -0.00000 0.00000 -0.00000 2.60198 R15 2.19162 0.00000 -0.00000 0.00000 0.00000 2.19162 R16 2.04127 -0.00000 0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 -0.00000 -0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 -0.00000 0.00000 -0.00000 0.00000 2.05309 R20 2.06556 -0.00000 -0.00000 0.00000 -0.00000 2.06556 R21 2.96607 0.00000 -0.00000 -0.00000 -0.00000 2.96607 R22 2.77781 -0.00000 0.00000 -0.00000 0.00000 2.77782 R23 2.79750 0.00000 0.00000 0.00000 0.00000 2.79750 R24 2.77886 -0.00000 0.00000 -0.00000 0.00000 2.77886 R25 2.99257 -0.00000 -0.00000 0.00000 -0.00000 2.99257 R26 2.54414 0.00000 -0.00000 0.00000 -0.00000 2.54414 R27 2.04474 0.00000 -0.00000 0.00000 0.00000 2.04474 R28 2.73954 -0.00000 0.00000 -0.00000 0.00000 2.73954 R29 2.55020 -0.00000 -0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 0.00000 -0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 -0.00000 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0.00000 0.02199 D91 0.00888 -0.00000 -0.00000 0.00000 -0.00000 0.00888 D92 -3.12012 0.00000 0.00000 0.00000 0.00000 -3.12012 D93 3.13415 -0.00000 0.00000 -0.00000 0.00000 3.13415 D94 -0.00644 0.00000 0.00000 -0.00000 0.00000 -0.00644 D95 -0.00693 -0.00000 0.00000 -0.00000 0.00000 -0.00693 D96 3.13567 0.00000 -0.00000 0.00000 -0.00000 3.13567 D97 -0.00478 0.00000 0.00000 -0.00000 0.00000 -0.00477 D98 -3.14008 0.00000 0.00000 -0.00000 0.00000 -3.14008 D99 3.12443 -0.00000 -0.00000 0.00000 -0.00000 3.12443 D100 -0.01088 -0.00000 -0.00000 -0.00000 -0.00000 -0.01088 D101 -0.00138 -0.00000 0.00000 -0.00000 0.00000 -0.00138 D102 -3.13954 -0.00000 0.00000 -0.00000 0.00000 -3.13954 D103 3.13395 -0.00000 -0.00000 0.00000 -0.00000 3.13395 D104 -0.00421 -0.00000 0.00000 -0.00000 0.00000 -0.00421 D105 0.00330 -0.00000 -0.00000 0.00000 -0.00000 0.00330 D106 -3.14002 -0.00000 0.00000 -0.00000 0.00000 -3.14002 D107 3.14146 -0.00000 -0.00000 0.00000 -0.00000 3.14146 D108 -0.00186 -0.00000 -0.00000 0.00000 -0.00000 -0.00186 D109 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D110 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D111 -3.13895 0.00000 -0.00000 0.00000 -0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 -0.00000 0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.956410D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695289 5.257320 7.294687 2 9 0 -1.100825 8.022674 3.891032 3 9 0 3.912777 9.708383 3.997460 4 8 0 3.114900 5.640134 4.848026 5 1 0 3.295267 5.419606 3.912546 6 7 0 5.250510 7.453927 0.932549 7 7 0 4.383841 6.031061 2.448323 8 7 0 4.972033 7.081502 3.069416 9 7 0 2.056586 7.510313 8.469260 10 7 0 -0.504594 9.396271 15.391887 11 6 0 4.574709 6.304197 1.169920 12 6 0 5.477674 7.916545 2.150276 13 6 0 4.954537 7.172636 4.519307 14 6 0 3.552129 6.930098 5.046563 15 6 0 2.440551 8.033170 4.940783 16 6 0 1.079868 7.561378 4.598054 17 6 0 0.133632 8.438822 4.214308 18 6 0 0.374064 9.858620 4.381664 19 6 0 1.662496 10.257975 4.341426 20 6 0 2.679071 9.399451 4.452134 21 6 0 3.098849 7.552776 6.298594 22 6 0 2.318447 6.883480 7.359217 23 6 0 1.041579 5.476943 8.864618 24 6 0 1.332569 6.725915 9.338967 25 6 0 0.939174 7.282749 10.647941 26 6 0 0.403065 6.470687 11.655021 27 6 0 0.027907 7.009344 12.875153 28 6 0 0.191222 8.379803 13.107600 29 6 0 0.732431 9.200517 12.112276 30 6 0 1.102077 8.651020 10.894664 31 6 0 -0.193599 8.942243 14.371018 32 1 0 4.213580 5.649986 0.389913 33 1 0 5.989142 8.831489 2.408607 34 1 0 0.850598 6.506697 4.674694 35 1 0 -0.454827 10.488588 4.698987 36 1 0 3.738291 8.328401 6.707343 37 1 0 0.478292 4.686885 9.339036 38 1 0 0.285196 5.404495 11.496210 39 1 0 -0.385002 6.373624 13.649987 40 1 0 0.859518 10.261553 12.294713 41 1 0 1.521786 9.280147 10.118976 42 1 0 5.338636 8.148608 4.802718 43 1 0 5.601552 6.395965 4.935125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200990 0.000000 3 F 5.966651 5.290477 0.000000 4 O 2.854469 4.936059 4.232106 0.000000 5 H 3.745016 5.109017 4.333836 0.977900 0.000000 6 N 7.611930 7.029620 4.033086 4.814731 4.103879 7 N 5.595913 6.010782 4.018013 2.742556 1.924272 8 N 5.649567 6.200037 2.980569 2.947870 2.506852 9 N 2.566346 5.584973 5.317325 4.210811 5.164206 10 N 9.356016 11.597928 12.224710 11.763601 12.729025 11 C 6.848342 6.524515 4.474552 4.012542 3.153010 12 C 6.916855 6.805743 3.011922 4.247659 3.755423 13 C 4.689762 6.146926 2.790627 2.416792 2.488865 14 C 3.361562 4.917210 2.991581 1.376442 1.906189 15 C 3.715054 3.693701 2.421497 2.487966 2.935733 16 C 3.599896 2.338396 3.604958 2.809808 3.156755 17 C 4.695686 1.342226 3.992587 4.137900 4.382084 18 C 5.603865 2.405559 3.562678 5.052257 5.334636 19 C 5.807700 3.582648 2.341822 4.867297 5.124421 20 C 5.119100 4.061769 1.350629 3.805146 4.063252 21 C 2.869024 4.863581 3.256430 2.400542 3.206589 22 C 1.742667 5.001749 4.671549 2.913130 3.869967 23 C 1.714717 5.983912 7.059610 4.523085 5.441086 24 C 2.543111 6.105980 6.639600 4.952189 5.916474 25 C 3.989784 7.096823 7.678210 6.408664 7.374823 26 C 4.706869 8.059149 9.024356 7.374215 8.331598 27 C 6.082051 9.111273 10.059346 8.708560 9.671154 28 C 6.767723 9.313541 9.930244 9.180100 10.146274 29 C 6.299607 8.505115 8.730565 8.433374 9.386106 30 C 4.982863 7.368748 7.522597 7.048313 8.000130 31 C 8.198842 10.559298 11.183023 10.608368 11.574143 32 H 7.360155 6.791936 5.438333 4.591511 3.647646 33 H 7.421970 7.288305 2.757660 4.939309 4.599971 34 H 3.023047 2.592366 4.481783 2.430646 2.781913 35 H 6.223087 2.674104 4.491863 6.022680 6.354233 36 H 3.735019 5.607327 3.046023 3.327530 4.058109 37 H 2.446597 6.580414 8.095898 5.294294 6.157842 38 H 4.434277 8.161780 9.376249 7.229184 8.159210 39 H 6.779644 9.923153 11.079837 9.500623 10.453338 40 H 7.123280 8.915008 8.858487 9.049718 9.981886 41 H 4.918318 6.873617 6.585832 6.600805 7.521223 42 H 5.276688 6.504897 2.261507 3.352536 3.523523 43 H 4.703503 6.975541 3.834486 2.600443 2.705161 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185740 6.622385 6.151587 0.000000 10 N 15.683315 14.239287 13.681918 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815115 15.415077 12 C 1.322301 2.200080 1.340816 7.197112 14.605388 13 C 3.609925 2.432666 1.452857 4.910628 12.367686 14 C 4.481519 2.872432 2.438885 3.779967 11.382651 15 C 4.929233 3.741280 3.288782 3.587611 10.943377 16 C 5.553534 4.228411 4.209034 3.992846 11.062738 17 C 6.158117 5.194256 5.153952 4.760724 11.236651 18 C 6.438841 5.870804 5.529530 5.005383 11.054900 19 C 5.688319 5.371812 4.760360 4.974330 11.293870 20 C 4.773347 4.274055 3.541534 4.482592 11.393592 21 C 5.782202 4.334906 3.762779 2.408299 9.953454 22 C 7.086922 5.395309 5.048081 1.301417 8.877357 23 C 9.194634 7.255798 7.183832 2.306760 7.768978 24 C 9.303125 7.567963 7.258058 1.376907 6.866135 25 C 10.630416 8.981436 8.587111 2.459074 5.390406 26 C 11.808298 10.040077 9.744803 3.736848 4.831879 27 C 13.042202 11.342398 10.981897 4.876310 3.509264 28 C 13.216865 11.692512 11.194056 5.074426 2.595252 29 C 12.184002 10.806028 10.209690 4.228681 3.510613 30 C 10.857544 9.432648 8.869862 2.845151 4.833406 31 C 14.575523 13.098802 12.564725 6.476458 1.159756 32 H 2.150321 2.100299 3.131170 8.566755 16.166479 33 H 2.149884 3.228152 2.129233 7.344522 14.527668 34 H 5.853214 4.203185 4.460218 4.106140 11.182326 35 H 7.479713 6.953255 6.611698 5.421464 10.748662 36 H 6.033221 4.881983 4.038736 2.569387 9.724388 37 H 10.054830 8.033807 8.076882 3.349518 7.731842 38 H 11.850968 9.952675 9.787219 4.090809 5.633324 39 H 13.952035 12.179347 11.880547 5.838951 3.490690 40 H 12.500494 11.281371 10.589221 4.861726 3.493136 41 H 10.081117 8.808340 8.150739 2.477880 5.650069 42 H 3.933008 3.307388 2.068199 4.962137 12.158557 43 H 4.154892 2.792877 2.084976 5.128222 12.475204 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057806 3.615146 1.517752 0.000000 15 C 4.665124 4.126093 2.690406 1.569574 0.000000 16 C 5.054357 5.045638 3.894917 2.590705 1.480375 17 C 5.792071 5.752546 4.993733 3.828188 2.452385 18 C 6.371392 5.898947 5.311703 4.372463 2.813405 19 C 5.845665 4.983875 4.515362 3.891362 2.431945 20 C 4.893563 3.915320 3.184487 2.685755 1.470508 21 C 5.480913 4.795798 2.598836 1.469956 1.583599 22 C 6.613145 6.179078 3.885572 2.621547 2.680582 23 C 8.507393 8.409101 6.088378 4.795004 4.887525 24 C 8.799014 8.383124 6.045439 4.836617 4.720229 25 C 10.198409 9.654531 7.327715 6.190906 5.948858 26 C 11.285729 10.871170 8.492764 7.334806 7.188442 27 C 12.577087 12.064242 9.701469 8.585641 8.356033 28 C 12.885314 12.174733 9.894706 8.853116 8.478003 29 C 11.953532 11.108886 8.921415 7.939130 7.463959 30 C 10.589494 9.805591 7.594224 6.569977 6.133673 31 C 14.281633 13.511548 11.255711 10.248154 9.833336 32 H 1.080193 3.135937 4.463113 4.874484 5.434484 33 H 3.149947 1.079563 2.877021 4.063635 4.431899 34 H 5.117954 5.456206 4.160521 2.759678 2.220107 35 H 7.433685 6.950245 6.347365 5.370229 3.804045 36 H 5.954834 4.895093 2.757272 2.179013 2.211792 37 H 9.280668 9.332887 7.031750 5.736357 5.864530 38 H 11.217917 10.982654 8.579408 7.389063 7.384383 39 H 13.429655 12.999805 10.607470 9.477846 9.305271 40 H 12.378382 11.390172 9.314909 8.419289 7.845103 41 H 9.912731 9.000480 6.897948 5.947638 5.404884 42 H 4.145196 2.666201 1.086451 2.176198 2.903668 43 H 3.903793 3.175357 1.093047 2.120814 3.559831 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770731 2.379686 1.349504 0.000000 20 C 2.440749 2.731049 2.351353 1.335195 0.000000 21 C 2.639734 3.731198 4.051665 3.634793 2.644964 22 C 3.101233 4.133154 4.636584 4.574336 3.861514 23 C 4.748674 5.587708 6.304090 6.610830 6.126783 24 C 4.820592 5.534766 5.942006 6.128599 5.730794 25 C 6.057933 6.586125 6.798580 7.010513 6.774636 26 C 7.172758 7.701323 8.023756 8.331770 8.101818 27 C 8.361921 8.778658 8.965353 9.276313 9.148144 28 C 8.594875 8.893675 8.852248 9.085042 9.063453 29 C 7.698767 7.957176 7.766845 7.897427 7.906122 30 C 6.390235 6.753523 6.663893 6.770620 6.674822 31 C 9.951850 10.174443 10.047347 10.284404 10.336612 32 H 5.584087 6.248966 6.956189 6.584531 5.737146 33 H 5.523390 6.140174 6.039624 4.948789 3.931303 34 H 1.082030 2.111659 3.398285 3.852575 3.429413 35 H 3.306665 2.186947 1.088400 2.159651 3.326932 36 H 3.479172 4.384174 4.366735 3.691848 2.712021 37 H 5.576873 6.360713 7.164722 7.577301 7.136772 38 H 7.271052 7.890261 8.394277 8.754665 8.444485 39 H 9.246301 9.672955 9.930921 10.292218 10.156017 40 H 8.159538 8.315180 7.938159 7.993720 8.096916 41 H 5.799142 6.123717 5.879511 5.861402 5.785037 42 H 4.303933 5.246191 5.267676 4.263359 2.959865 43 H 4.681606 5.881410 6.294675 5.548311 4.218423 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540012 1.475885 0.000000 26 C 6.093396 4.721549 3.030112 2.508630 1.400381 27 C 7.278539 5.973940 4.411368 3.779826 2.421907 28 C 7.449888 6.309356 5.210816 4.270903 2.795154 29 C 6.489521 5.520478 4.950541 3.764978 2.421746 30 C 5.130019 4.135594 3.768224 2.485830 1.399849 31 C 8.828072 7.727499 6.622266 5.706386 4.230650 32 H 6.306802 7.326953 9.050534 9.462739 10.891041 33 H 5.012075 6.463534 8.798377 8.610865 9.787103 34 H 2.964113 3.082728 4.318835 4.694231 6.024100 35 H 4.879175 5.269220 6.686426 6.235536 6.900050 36 H 1.085153 2.128073 4.478494 3.909080 4.945377 37 H 4.932031 3.482942 1.080072 2.210753 2.943493 38 H 6.288637 4.841097 2.739095 2.738035 2.162194 39 H 8.220133 6.866031 5.073354 4.653928 3.404737 40 H 6.950217 6.156214 5.889922 4.632596 3.404626 41 H 4.479538 3.740983 4.033407 2.677372 2.146821 42 H 2.758498 4.154248 6.488569 6.216928 7.366927 43 H 3.075838 4.110069 6.089242 6.142223 7.427005 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787701 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920413 13.238162 13.615096 12.733360 11.359465 33 H 11.057749 12.182163 12.177370 11.042209 9.794341 34 H 6.994752 8.256937 8.663557 7.911274 6.584025 35 H 8.078732 8.898756 8.693050 7.617451 6.647331 36 H 6.249348 7.317700 7.317625 6.245725 4.958564 37 H 2.924277 4.254501 5.284139 5.303613 4.303888 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609840 9.729644 9.773454 8.703636 7.437248 43 H 8.496285 9.720380 9.999832 9.115116 7.800426 31 32 33 34 35 31 C 0.000000 32 H 15.024430 0.000000 33 H 13.466173 4.165298 0.000000 34 H 10.051912 5.513887 6.078194 0.000000 35 H 9.798347 7.985876 7.036800 4.190487 0.000000 36 H 8.635304 6.878207 4.878376 3.973542 5.126611 37 H 6.624225 9.745088 9.776402 5.020599 7.487357 38 H 4.583604 11.783136 11.263383 6.933081 8.520438 39 H 2.674758 14.053475 13.154445 9.060922 9.851812 40 H 2.675944 13.200021 11.229123 8.494923 7.711945 41 H 4.597454 10.727465 8.922352 6.146766 5.894371 42 H 11.080969 5.194392 2.573178 4.780664 6.249039 43 H 11.362367 4.810603 3.530622 4.759375 7.313347 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588349 2.281590 0.000000 39 H 8.308009 4.708998 2.455021 0.000000 40 H 6.575950 6.321256 4.955649 4.301348 0.000000 41 H 4.178272 4.774436 4.294951 4.954973 2.477011 42 H 2.494199 7.495642 8.824412 10.685728 8.980926 43 H 3.216645 6.968728 8.502616 10.572991 9.570433 41 42 43 41 H 0.000000 42 H 6.641637 0.000000 43 H 7.199675 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248752 0.0642520 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8919655777 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8578484769 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3049. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3458 1171. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3049. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2359 1841. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001515 -0.000000252 0.000000092 2 9 -0.000000248 -0.000002282 -0.000000157 3 9 -0.000001253 0.000001054 -0.000000033 4 8 0.000001359 0.000000490 0.000000116 5 1 0.000001518 0.000000644 0.000000127 6 7 0.000000254 0.000001795 0.000000119 7 7 0.000001178 0.000001278 0.000000130 8 7 0.000000431 0.000001614 0.000000070 9 7 0.000000051 0.000000009 -0.000000062 10 7 -0.000001470 -0.000001408 -0.000000167 11 6 0.000001025 0.000001373 0.000000197 12 6 -0.000000049 0.000001997 0.000000075 13 6 0.000000445 0.000001732 0.000000057 14 6 0.000000487 0.000000808 0.000000088 15 6 -0.000000428 0.000000114 -0.000000043 16 6 0.000000120 -0.000000839 0.000000001 17 6 -0.000000329 -0.000001552 -0.000000034 18 6 -0.000001531 -0.000001377 -0.000000208 19 6 -0.000001602 -0.000000215 -0.000000187 20 6 -0.000001062 0.000000077 0.000000044 21 6 0.000000012 0.000000604 0.000000086 22 6 0.000000427 0.000000117 0.000000053 23 6 0.000001305 -0.000000687 0.000000029 24 6 0.000000511 -0.000000474 -0.000000020 25 6 0.000000062 -0.000000680 -0.000000005 26 6 0.000000548 -0.000000981 0.000000027 27 6 0.000000183 -0.000001130 -0.000000072 28 6 -0.000000729 -0.000001024 -0.000000066 29 6 -0.000001230 -0.000000746 -0.000000070 30 6 -0.000000810 -0.000000469 -0.000000068 31 6 -0.000001107 -0.000001249 -0.000000177 32 1 0.000001476 0.000001076 0.000000138 33 1 -0.000000659 0.000002341 0.000000070 34 1 0.000000807 -0.000000852 0.000000017 35 1 -0.000001872 -0.000001777 -0.000000233 36 1 -0.000000466 0.000001030 0.000000005 37 1 0.000001835 -0.000000996 0.000000069 38 1 0.000001283 -0.000001040 0.000000019 39 1 0.000000569 -0.000001399 -0.000000042 40 1 -0.000001909 -0.000000638 -0.000000157 41 1 -0.000001192 -0.000000289 -0.000000094 42 1 -0.000000293 0.000002022 0.000000093 43 1 0.000000839 0.000002182 0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002341 RMS 0.000000915 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 0.000000040 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= -3.18D-11 DEPred=-3.96D-11 R= 8.05D-01 Trust test= 8.05D-01 RLast= 8.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-3.42219900D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65369 0.34631 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000738 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 0.00000 -0.00000 -0.00000 3.29316 R2 3.24035 -0.00000 -0.00000 0.00000 -0.00000 3.24035 R3 2.53644 0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 0.00000 0.00000 -0.00000 0.00000 2.55232 R5 1.84796 -0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 0.00000 -0.00000 0.00000 -0.00000 2.60110 R7 2.55982 -0.00000 0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 -0.00000 -0.00000 0.00000 -0.00000 2.49879 R9 2.55997 -0.00000 -0.00000 0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 -0.00000 0.00000 0.00000 2.49655 R11 2.53378 0.00000 0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 -0.00000 -0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 0.00000 0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 -0.00000 -0.00000 0.00000 0.00000 2.19162 R16 2.04127 0.00000 0.00000 0.00000 0.00000 2.04127 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 0.00000 0.00000 -0.00000 0.00000 2.86814 R19 2.05309 0.00000 -0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 -0.00000 0.00000 0.00000 0.00000 2.96607 R22 2.77782 0.00000 -0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 -0.00000 -0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 -0.00000 -0.00000 0.00000 -0.00000 2.77886 R25 2.99257 0.00000 0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 -0.00000 0.00000 -0.00000 0.00000 2.54414 R27 2.04474 -0.00000 -0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 0.00000 -0.00000 -0.00000 -0.00000 2.73954 R29 2.55019 0.00000 0.00000 0.00000 0.00000 2.55019 R30 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R31 2.52315 0.00000 0.00000 0.00000 0.00000 2.52315 R32 2.79137 -0.00000 0.00000 -0.00000 -0.00000 2.79137 R33 2.05064 0.00000 0.00000 -0.00000 0.00000 2.05064 R34 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04104 -0.00000 -0.00000 0.00000 0.00000 2.04104 R36 2.78902 0.00000 0.00000 0.00000 0.00000 2.78902 R37 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R38 2.64533 0.00000 0.00000 0.00000 0.00000 2.64533 R39 2.61822 -0.00000 -0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 -0.00000 -0.00000 0.00000 0.00000 2.04918 R41 2.64485 -0.00000 0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R44 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 R45 2.61928 0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.55370 0.00000 0.00000 -0.00000 -0.00000 1.55370 A2 1.86579 -0.00000 -0.00000 0.00000 -0.00000 1.86579 A3 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-0.00186 D109 0.00091 -0.00000 -0.00000 0.00000 -0.00000 0.00091 D110 3.14149 0.00000 -0.00000 0.00000 0.00000 3.14149 D111 -3.13895 -0.00000 0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 -0.00000 0.00000 0.00000 0.00163 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 0.000007 0.000004 NO Predicted change in Energy=-7.260925D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695283 5.257323 7.294687 2 9 0 -1.100820 8.022664 3.891013 3 9 0 3.912780 9.708383 3.997469 4 8 0 3.114901 5.640134 4.848030 5 1 0 3.295266 5.419607 3.912549 6 7 0 5.250508 7.453932 0.932552 7 7 0 4.383838 6.031065 2.448324 8 7 0 4.972032 7.081504 3.069419 9 7 0 2.056584 7.510314 8.469261 10 7 0 -0.504585 9.396268 15.391894 11 6 0 4.574705 6.304203 1.169922 12 6 0 5.477674 7.916548 2.150280 13 6 0 4.954537 7.172636 4.519310 14 6 0 3.552129 6.930098 5.046566 15 6 0 2.440549 8.033170 4.940783 16 6 0 1.079869 7.561375 4.598050 17 6 0 0.133634 8.438816 4.214294 18 6 0 0.374063 9.858615 4.381644 19 6 0 1.662495 10.257973 4.341414 20 6 0 2.679071 9.399449 4.452132 21 6 0 3.098846 7.552777 6.298595 22 6 0 2.318445 6.883482 7.359218 23 6 0 1.041574 5.476945 8.864618 24 6 0 1.332567 6.725916 9.338968 25 6 0 0.939174 7.282749 10.647943 26 6 0 0.403062 6.470688 11.655022 27 6 0 0.027906 7.009344 12.875155 28 6 0 0.191226 8.379802 13.107605 29 6 0 0.732438 9.200515 12.112282 30 6 0 1.102082 8.651020 10.894668 31 6 0 -0.193592 8.942241 14.371023 32 1 0 4.213575 5.649993 0.389914 33 1 0 5.989143 8.831490 2.408612 34 1 0 0.850600 6.506694 4.674694 35 1 0 -0.454832 10.488583 4.698958 36 1 0 3.738288 8.328403 6.707344 37 1 0 0.478287 4.686888 9.339036 38 1 0 0.285189 5.404497 11.496209 39 1 0 -0.385006 6.373623 13.649987 40 1 0 0.859530 10.261551 12.294721 41 1 0 1.521793 9.280147 10.118982 42 1 0 5.338637 8.148607 4.802722 43 1 0 5.601552 6.395965 4.935127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200991 0.000000 3 F 5.966647 5.290479 0.000000 4 O 2.854469 4.936055 4.232106 0.000000 5 H 3.745015 5.109007 4.333836 0.977900 0.000000 6 N 7.611930 7.029603 4.033086 4.814732 4.103880 7 N 5.595912 6.010765 4.018011 2.742556 1.924272 8 N 5.649567 6.200027 2.980568 2.947870 2.506853 9 N 2.566346 5.584985 5.317320 4.210811 5.164205 10 N 9.356016 11.597954 12.224706 11.763600 12.729024 11 C 6.848341 6.524495 4.474551 4.012542 3.153011 12 C 6.916855 6.805732 3.011922 4.247659 3.755424 13 C 4.689763 6.146922 2.790625 2.416791 2.488865 14 C 3.361562 4.917208 2.991579 1.376442 1.906189 15 C 3.715052 3.693701 2.421496 2.487966 2.935731 16 C 3.599894 2.338396 3.604959 2.809806 3.156750 17 C 4.695686 1.342226 3.992588 4.137897 4.382076 18 C 5.603867 2.405559 3.562679 5.052256 5.334629 19 C 5.807702 3.582649 2.341822 4.867297 5.124417 20 C 5.119098 4.061769 1.350629 3.805146 4.063249 21 C 2.869024 4.863583 3.256426 2.400542 3.206589 22 C 1.742666 5.001755 4.671545 2.913130 3.869966 23 C 1.714717 5.983919 7.059606 4.523085 5.441085 24 C 2.543111 6.105992 6.639595 4.952188 5.916474 25 C 3.989784 7.096841 7.678205 6.408663 7.374822 26 C 4.706869 8.059164 9.024351 7.374214 8.331597 27 C 6.082051 9.111292 10.059342 8.708559 9.671153 28 C 6.767723 9.313565 9.930240 9.180100 10.146273 29 C 6.299607 8.505141 8.730560 8.433374 9.386105 30 C 4.982864 7.368772 7.522592 7.048313 8.000130 31 C 8.198842 10.559323 11.183018 10.608367 11.574142 32 H 7.360154 6.791911 5.438332 4.591511 3.647646 33 H 7.421970 7.288298 2.757661 4.939310 4.599973 34 H 3.023042 2.592366 4.481785 2.430645 2.781909 35 H 6.223093 2.674103 4.491863 6.022680 6.354226 36 H 3.735020 5.607331 3.046016 3.327530 4.058108 37 H 2.446597 6.580421 8.095894 5.294294 6.157841 38 H 4.434277 8.161791 9.376244 7.229183 8.159209 39 H 6.779644 9.923170 11.079833 9.500622 10.453337 40 H 7.123280 8.915037 8.858483 9.049718 9.981885 41 H 4.918318 6.873643 6.585828 6.600805 7.521223 42 H 5.276689 6.504897 2.261504 3.352536 3.523523 43 H 4.703505 6.975537 3.834484 2.600442 2.705160 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185738 6.622384 6.151586 0.000000 10 N 15.683313 14.239286 13.681917 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815113 15.415075 12 C 1.322301 2.200080 1.340816 7.197110 14.605386 13 C 3.609925 2.432666 1.452857 4.910628 12.367685 14 C 4.481518 2.872431 2.438885 3.779966 11.382650 15 C 4.929229 3.741276 3.288780 3.587612 10.943380 16 C 5.553526 4.228402 4.209029 3.992850 11.062747 17 C 6.158102 5.194241 5.153943 4.760735 11.236671 18 C 6.438824 5.870789 5.529521 5.005397 11.054925 19 C 5.688305 5.371801 4.760353 4.974340 11.293887 20 C 4.773340 4.274049 3.541531 4.482593 11.393597 21 C 5.782200 4.334905 3.762779 2.408299 9.953454 22 C 7.086921 5.395307 5.048081 1.301417 8.877357 23 C 9.194633 7.255798 7.183832 2.306760 7.768978 24 C 9.303123 7.567962 7.258058 1.376907 6.866135 25 C 10.630415 8.981435 8.587111 2.459074 5.390405 26 C 11.808296 10.040076 9.744802 3.736848 4.831878 27 C 13.042200 11.342397 10.981896 4.876311 3.509263 28 C 13.216863 11.692511 11.194054 5.074426 2.595252 29 C 12.184000 10.806026 10.209688 4.228681 3.510612 30 C 10.857542 9.432646 8.869860 2.845151 4.833406 31 C 14.575521 13.098800 12.564724 6.476458 1.159756 32 H 2.150321 2.100299 3.131170 8.566752 16.166477 33 H 2.149884 3.228152 2.129233 7.344521 14.527666 34 H 5.853211 4.203180 4.460215 4.106141 11.182331 35 H 7.479694 6.953240 6.611689 5.421483 10.748697 36 H 6.033219 4.881982 4.038735 2.569387 9.724387 37 H 10.054830 8.033807 8.076883 3.349518 7.731842 38 H 11.850967 9.952674 9.787218 4.090810 5.633324 39 H 13.952033 12.179346 11.880546 5.838951 3.490690 40 H 12.500491 11.281369 10.589219 4.861726 3.493136 41 H 10.081115 8.808339 8.150738 2.477880 5.650069 42 H 3.933008 3.307388 2.068199 4.962136 12.158555 43 H 4.154892 2.792877 2.084976 5.128223 12.475203 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057804 3.615146 1.517752 0.000000 15 C 4.665119 4.126091 2.690407 1.569575 0.000000 16 C 5.054347 5.045633 3.894916 2.590704 1.480374 17 C 5.792053 5.752536 4.993731 3.828187 2.452385 18 C 6.371373 5.898936 5.311701 4.372463 2.813406 19 C 5.845650 4.983866 4.515361 3.891363 2.431946 20 C 4.893555 3.915316 3.184487 2.685755 1.470508 21 C 5.480911 4.795797 2.598836 1.469956 1.583599 22 C 6.613143 6.179077 3.885572 2.621547 2.680582 23 C 8.507392 8.409101 6.088378 4.795004 4.887525 24 C 8.799013 8.383123 6.045439 4.836617 4.720230 25 C 10.198408 9.654530 7.327715 6.190906 5.948860 26 C 11.285728 10.871169 8.492764 7.334805 7.188443 27 C 12.577085 12.064241 9.701469 8.585640 8.356035 28 C 12.885312 12.174732 9.894705 8.853115 8.478006 29 C 11.953530 11.108884 8.921414 7.939130 7.463962 30 C 10.589492 9.805589 7.594223 6.569977 6.133676 31 C 14.281631 13.511546 11.255709 10.248154 9.833338 32 H 1.080193 3.135937 4.463113 4.874483 5.434478 33 H 3.149947 1.079563 2.877021 4.063636 4.431899 34 H 5.117948 5.456204 4.160520 2.759678 2.220106 35 H 7.433664 6.950233 6.347365 5.370231 3.804046 36 H 5.954832 4.895091 2.757273 2.179013 2.211792 37 H 9.280667 9.332887 7.031751 5.736357 5.864529 38 H 11.217915 10.982654 8.579408 7.389063 7.384383 39 H 13.429653 12.999803 10.607469 9.477845 9.305272 40 H 12.378379 11.390170 9.314907 8.419288 7.845107 41 H 9.912729 9.000478 6.897946 5.947638 5.404888 42 H 4.145196 2.666201 1.086451 2.176198 2.903670 43 H 3.903793 3.175357 1.093047 2.120814 3.559832 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770732 2.379686 1.349505 0.000000 20 C 2.440749 2.731049 2.351353 1.335195 0.000000 21 C 2.639734 3.731201 4.051670 3.634797 2.644964 22 C 3.101235 4.133160 4.636592 4.574342 3.861514 23 C 4.748675 5.587714 6.304098 6.610836 6.126783 24 C 4.820596 5.534777 5.942019 6.128608 5.730796 25 C 6.057939 6.586139 6.798598 7.010525 6.774639 26 C 7.172762 7.701335 8.023772 8.331781 8.101820 27 C 8.361927 8.778672 8.965372 9.276325 9.148146 28 C 8.594883 8.893693 8.852271 9.085057 9.063457 29 C 7.698777 7.957196 7.766871 7.897443 7.906127 30 C 6.390244 6.753542 6.663916 6.770636 6.674827 31 C 9.951859 10.174462 10.047371 10.284420 10.336616 32 H 5.584076 6.248945 6.956166 6.584514 5.737137 33 H 5.523388 6.140168 6.039616 4.948783 3.931302 34 H 1.082030 2.111658 3.398284 3.852576 3.429413 35 H 3.306665 2.186947 1.088400 2.159651 3.326932 36 H 3.479173 4.384178 4.366742 3.691853 2.712021 37 H 5.576873 6.360718 7.164730 7.577306 7.136772 38 H 7.271054 7.890270 8.394290 8.754673 8.444485 39 H 9.246306 9.672969 9.930938 10.292229 10.156019 40 H 8.159549 8.315203 7.938187 7.993739 8.096922 41 H 5.799152 6.123739 5.879537 5.861420 5.785042 42 H 4.303933 5.246191 5.267678 4.263361 2.959867 43 H 4.681604 5.881408 6.294674 5.548312 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540012 1.475885 0.000000 26 C 6.093396 4.721549 3.030112 2.508630 1.400382 27 C 7.278539 5.973940 4.411368 3.779826 2.421907 28 C 7.449888 6.309356 5.210816 4.270903 2.795154 29 C 6.489521 5.520478 4.950541 3.764978 2.421746 30 C 5.130019 4.135594 3.768224 2.485830 1.399849 31 C 8.828072 7.727498 6.622266 5.706386 4.230650 32 H 6.306799 7.326951 9.050533 9.462737 10.891039 33 H 5.012075 6.463534 8.798376 8.610865 9.787102 34 H 2.964112 3.082727 4.318833 4.694231 6.024102 35 H 4.879182 5.269231 6.686439 6.235555 6.900075 36 H 1.085153 2.128073 4.478494 3.909080 4.945377 37 H 4.932031 3.482942 1.080072 2.210753 2.943493 38 H 6.288638 4.841097 2.739094 2.738035 2.162194 39 H 8.220133 6.866030 5.073354 4.653928 3.404737 40 H 6.950217 6.156214 5.889923 4.632596 3.404626 41 H 4.479538 3.740983 4.033408 2.677372 2.146821 42 H 2.758499 4.154249 6.488569 6.216927 7.366926 43 H 3.075840 4.110071 6.089244 6.142224 7.427006 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412595 2.787701 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454822 3.721374 32 H 11.920411 13.238160 13.615094 12.733358 11.359463 33 H 11.057748 12.182162 12.177369 11.042207 9.794340 34 H 6.994753 8.256939 8.663561 7.911280 6.584030 35 H 8.078755 8.898782 8.693082 7.617486 6.647364 36 H 6.249348 7.317700 7.317624 6.245723 4.958563 37 H 2.924277 4.254501 5.284139 5.303614 4.303888 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609840 9.729643 9.773452 8.703634 7.437246 43 H 8.496286 9.720380 9.999831 9.115115 7.800425 31 32 33 34 35 31 C 0.000000 32 H 15.024428 0.000000 33 H 13.466171 4.165298 0.000000 34 H 10.051917 5.513880 6.078194 0.000000 35 H 9.798381 7.985851 7.036793 4.190486 0.000000 36 H 8.635303 6.878204 4.878375 3.973541 5.126620 37 H 6.624224 9.745087 9.776402 5.020597 7.487369 38 H 4.583604 11.783135 11.263383 6.933080 8.520456 39 H 2.674757 14.053473 13.154444 9.060923 9.851837 40 H 2.675944 13.200019 11.229121 8.494930 7.711984 41 H 4.597454 10.727463 8.922350 6.146773 5.894406 42 H 11.080966 5.194392 2.573179 4.780664 6.249042 43 H 11.362366 4.810604 3.530622 4.759373 7.313349 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588349 2.281588 0.000000 39 H 8.308009 4.708997 2.455021 0.000000 40 H 6.575948 6.321256 4.955649 4.301348 0.000000 41 H 4.178270 4.774437 4.294951 4.954973 2.477011 42 H 2.494199 7.495642 8.824412 10.685727 8.980923 43 H 3.216648 6.968730 8.502618 10.572992 9.570431 41 42 43 41 H 0.000000 42 H 6.641634 0.000000 43 H 7.199673 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248752 0.0642519 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8919987224 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8578816188 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1022. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2017 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1022. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2781 1251. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 2 cycles NFock= 2 Conv=0.10D-07 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001553 -0.000000254 0.000000128 2 9 -0.000000309 -0.000002260 -0.000000122 3 9 -0.000001278 0.000001059 -0.000000111 4 8 0.000001355 0.000000476 0.000000077 5 1 0.000001534 0.000000653 0.000000175 6 7 0.000000290 0.000001796 0.000000099 7 7 0.000001198 0.000001279 0.000000107 8 7 0.000000420 0.000001625 0.000000101 9 7 0.000000055 -0.000000002 -0.000000114 10 7 -0.000001500 -0.000001375 -0.000000158 11 6 0.000001071 0.000001340 0.000000231 12 6 -0.000000104 0.000001996 0.000000036 13 6 0.000000427 0.000001731 0.000000052 14 6 0.000000413 0.000000823 0.000000020 15 6 -0.000000385 0.000000015 -0.000000091 16 6 0.000000123 -0.000000767 -0.000000089 17 6 -0.000000260 -0.000001698 -0.000000000 18 6 -0.000001537 -0.000001223 -0.000000070 19 6 -0.000001569 -0.000000282 -0.000000107 20 6 -0.000001090 0.000000126 -0.000000065 21 6 -0.000000025 0.000000631 0.000000139 22 6 0.000000447 0.000000139 0.000000045 23 6 0.000001353 -0.000000728 0.000000044 24 6 0.000000461 -0.000000468 -0.000000019 25 6 0.000000088 -0.000000671 0.000000002 26 6 0.000000583 -0.000000999 0.000000061 27 6 0.000000226 -0.000001049 -0.000000027 28 6 -0.000000744 -0.000001009 -0.000000046 29 6 -0.000001316 -0.000000776 -0.000000024 30 6 -0.000000831 -0.000000456 -0.000000064 31 6 -0.000001075 -0.000001320 -0.000000270 32 1 0.000001490 0.000001073 0.000000138 33 1 -0.000000673 0.000002350 0.000000076 34 1 0.000000808 -0.000000846 -0.000000033 35 1 -0.000001851 -0.000001798 -0.000000157 36 1 -0.000000475 0.000001038 0.000000015 37 1 0.000001841 -0.000001003 0.000000075 38 1 0.000001314 -0.000001048 0.000000030 39 1 0.000000599 -0.000001400 -0.000000046 40 1 -0.000001956 -0.000000642 -0.000000184 41 1 -0.000001223 -0.000000283 -0.000000125 42 1 -0.000000291 0.000002031 0.000000090 43 1 0.000000844 0.000002175 0.000000181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002350 RMS 0.000000920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000060 Search for a local minimum. Step number 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= -3.18D-12 DEPred=-7.26D-12 R= 4.38D-01 Trust test= 4.38D-01 RLast= 2.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-9.22398189D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99651191D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005495 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 0.00000 -0.00000 -0.00000 3.29316 R2 3.24035 -0.00000 0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 0.00000 0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 0.00000 0.00000 0.00000 0.00000 2.55982 R8 2.49879 -0.00000 0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 -0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R15 2.19162 0.00000 0.00000 0.00000 0.00000 2.19162 R16 2.04127 0.00000 0.00000 0.00000 0.00000 2.04127 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 0.00000 0.00000 0.00000 0.00000 2.86814 R19 2.05309 0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R21 2.96607 0.00000 0.00000 -0.00001 -0.00001 2.96606 R22 2.77781 0.00000 0.00000 0.00000 0.00000 2.77782 R23 2.79750 -0.00000 0.00000 0.00000 0.00000 2.79750 R24 2.77886 0.00000 0.00000 0.00000 0.00000 2.77886 R25 2.99257 -0.00000 0.00000 0.00000 0.00000 2.99257 R26 2.54414 -0.00000 0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 -0.00000 0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 0.00000 0.00000 0.00000 0.00000 2.73955 R29 2.55019 0.00000 0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 0.00000 0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 0.00000 0.00000 -0.00000 -0.00000 2.52315 R32 2.79137 -0.00000 0.00000 -0.00000 -0.00000 2.79137 R33 2.05064 0.00000 0.00000 0.00000 0.00000 2.05064 R34 2.58389 0.00000 0.00000 -0.00000 -0.00000 2.58389 R35 2.04104 -0.00000 0.00000 0.00000 0.00000 2.04104 R36 2.78902 0.00000 0.00000 0.00000 0.00000 2.78902 R37 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R38 2.64533 0.00000 0.00000 0.00000 0.00000 2.64533 R39 2.61822 -0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R41 2.64485 -0.00000 0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R44 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.55370 0.00000 0.00000 0.00000 0.00000 1.55370 A2 1.86579 -0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79392 -0.00000 0.00000 0.00000 0.00000 1.79392 A4 1.79324 -0.00000 0.00000 -0.00000 -0.00000 1.79324 A5 1.90961 0.00000 0.00000 0.00000 0.00000 1.90961 A6 2.09550 -0.00000 0.00000 0.00000 0.00000 2.09550 A7 2.27783 0.00000 0.00000 0.00000 0.00000 2.27783 A8 1.94999 -0.00000 0.00000 -0.00000 -0.00000 1.94999 A9 2.00108 0.00000 0.00000 0.00000 0.00000 2.00108 A10 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A11 2.12379 -0.00000 0.00000 -0.00000 -0.00000 2.12379 A12 1.92690 -0.00000 0.00000 -0.00000 -0.00000 1.92690 A13 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A14 2.14415 -0.00000 0.00000 -0.00000 -0.00000 2.14415 A15 1.92601 0.00000 0.00000 0.00000 0.00000 1.92601 A16 1.88853 0.00000 0.00000 -0.00000 -0.00000 1.88853 A17 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A18 1.96016 -0.00000 0.00000 -0.00000 -0.00000 1.96016 A19 1.87680 -0.00000 0.00000 0.00000 0.00000 1.87680 A20 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A21 1.97487 -0.00000 0.00000 0.00000 0.00000 1.97487 A22 2.00860 0.00000 0.00000 0.00000 0.00000 2.00860 A23 2.00633 0.00000 0.00000 0.00000 0.00000 2.00633 A24 2.11608 0.00000 0.00000 -0.00000 -0.00000 2.11608 A25 2.10962 0.00000 0.00000 -0.00001 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2.10186 A63 2.07350 0.00000 0.00000 0.00000 0.00000 2.07351 A64 2.08904 0.00000 0.00000 0.00000 0.00000 2.08904 A65 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A66 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A67 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A68 2.09272 0.00000 0.00000 -0.00000 -0.00000 2.09272 A69 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A70 2.08932 0.00000 0.00000 -0.00000 -0.00000 2.08932 A71 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A72 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A73 2.10749 -0.00000 0.00000 -0.00000 -0.00000 2.10749 A74 2.07889 -0.00000 0.00000 -0.00000 -0.00000 2.07889 A75 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 A76 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 A77 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D2 3.13443 -0.00000 0.00000 -0.00000 -0.00000 3.13443 D3 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D4 3.12197 -0.00000 0.00000 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1.21626 D23 2.27260 -0.00000 0.00000 -0.00001 -0.00001 2.27260 D24 0.12159 -0.00000 0.00000 -0.00001 -0.00001 0.12159 D25 -1.95176 -0.00000 0.00000 -0.00000 -0.00000 -1.95176 D26 -0.00443 -0.00000 0.00000 -0.00000 -0.00000 -0.00443 D27 -3.13207 -0.00000 0.00000 -0.00000 -0.00000 -3.13207 D28 -0.00259 0.00000 0.00000 0.00000 0.00000 -0.00259 D29 -3.13471 0.00000 0.00000 0.00000 0.00000 -3.13471 D30 1.17088 -0.00000 0.00000 -0.00001 -0.00001 1.17086 D31 -1.32503 -0.00000 0.00000 -0.00002 -0.00002 -1.32505 D32 -2.63034 -0.00000 0.00000 -0.00002 -0.00002 -2.63036 D33 -3.00356 0.00000 0.00000 -0.00001 -0.00001 -3.00357 D34 0.78372 -0.00000 0.00000 -0.00002 -0.00002 0.78370 D35 -0.52159 0.00000 0.00000 -0.00002 -0.00002 -0.52161 D36 -0.90515 -0.00000 0.00000 -0.00002 -0.00002 -0.90517 D37 2.88213 -0.00000 0.00000 -0.00002 -0.00002 2.88211 D38 1.57682 0.00000 0.00000 -0.00002 -0.00002 1.57679 D39 -0.03496 0.00000 0.00000 0.00001 0.00001 -0.03494 D40 -2.58470 -0.00000 0.00000 -0.00000 -0.00000 -2.58470 D41 2.44943 0.00000 0.00000 0.00002 0.00002 2.44946 D42 -0.10031 -0.00000 0.00000 0.00000 0.00000 -0.10031 D43 0.07800 0.00000 0.00000 -0.00001 -0.00001 0.07799 D44 2.67106 0.00000 0.00000 -0.00000 -0.00000 2.67105 D45 -2.39295 0.00000 0.00000 -0.00001 -0.00001 -2.39296 D46 0.20010 0.00000 0.00000 0.00000 0.00000 0.20011 D47 -2.89969 -0.00000 0.00000 -0.00004 -0.00004 -2.89973 D48 0.25883 -0.00000 0.00000 -0.00003 -0.00003 0.25880 D49 -0.27818 -0.00000 0.00000 -0.00002 -0.00002 -0.27820 D50 2.88034 0.00000 0.00000 -0.00002 -0.00002 2.88033 D51 2.27672 -0.00000 0.00000 -0.00004 -0.00004 2.27668 D52 -0.84794 -0.00000 0.00000 -0.00003 -0.00003 -0.84798 D53 0.06503 0.00000 0.00000 0.00005 0.00005 0.06508 D54 3.09161 0.00000 0.00000 0.00004 0.00004 3.09165 D55 -2.50838 0.00000 0.00000 0.00003 0.00003 -2.50835 D56 0.51820 0.00000 0.00000 0.00002 0.00002 0.51822 D57 1.22660 0.00000 0.00000 0.00005 0.00005 1.22666 D58 -2.03000 0.00000 0.00000 0.00005 0.00005 -2.02995 D59 -0.22249 0.00000 0.00000 0.00002 0.00002 -0.22247 D60 -2.56454 0.00000 0.00000 0.00002 0.00002 -2.56452 D61 2.28300 0.00000 0.00000 -0.00001 -0.00001 2.28299 D62 -0.05905 0.00000 0.00000 -0.00001 -0.00001 -0.05906 D63 3.13257 0.00000 0.00000 0.00001 0.00001 3.13258 D64 -0.20337 0.00000 0.00000 0.00001 0.00001 -0.20336 D65 -0.02615 0.00000 0.00000 -0.00000 -0.00000 -0.02615 D66 2.92110 -0.00000 0.00000 0.00000 0.00000 2.92110 D67 -2.83580 0.00000 0.00000 0.00001 0.00001 -2.83579 D68 0.48865 0.00000 0.00000 0.00001 0.00001 0.48866 D69 0.49639 0.00000 0.00000 0.00000 0.00000 0.49639 D70 -2.46235 0.00000 0.00000 0.00001 0.00001 -2.46234 D71 -0.26150 -0.00000 0.00000 -0.00000 -0.00000 -0.26150 D72 2.68490 -0.00000 0.00000 -0.00001 -0.00001 2.68490 D73 2.76702 0.00000 0.00000 -0.00002 -0.00002 2.76701 D74 -0.25585 0.00000 0.00000 -0.00001 -0.00001 -0.25586 D75 -0.07126 0.00000 0.00000 0.00004 0.00004 -0.07123 D76 3.05463 0.00000 0.00000 0.00004 0.00004 3.05467 D77 1.26040 0.00000 0.00000 0.00003 0.00003 1.26043 D78 -1.89689 0.00000 0.00000 0.00003 0.00003 -1.89686 D79 -2.68652 0.00000 0.00000 0.00003 0.00003 -2.68649 D80 0.43938 0.00000 0.00000 0.00003 0.00003 0.43941 D81 0.00837 -0.00000 0.00000 -0.00000 -0.00000 0.00837 D82 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D83 -3.12118 0.00000 0.00000 0.00000 0.00000 -3.12118 D84 0.01010 -0.00000 0.00000 -0.00000 -0.00000 0.01010 D85 -2.95284 0.00000 0.00000 0.00001 0.00001 -2.95283 D86 0.18928 0.00000 0.00000 0.00001 0.00001 0.18929 D87 0.19950 0.00000 0.00000 0.00001 0.00001 0.19951 D88 -2.94157 0.00000 0.00000 0.00001 0.00001 -2.94156 D89 -3.13220 0.00000 0.00000 0.00000 0.00000 -3.13219 D90 0.02199 0.00000 0.00000 0.00000 0.00000 0.02199 D91 0.00888 0.00000 0.00000 0.00000 0.00000 0.00888 D92 -3.12012 -0.00000 0.00000 0.00000 0.00000 -3.12012 D93 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D94 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D95 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D96 3.13567 0.00000 0.00000 0.00000 0.00000 3.13567 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D99 3.12443 0.00000 0.00000 0.00000 0.00000 3.12443 D100 -0.01088 0.00000 0.00000 -0.00000 -0.00000 -0.01088 D101 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13395 0.00000 0.00000 -0.00000 -0.00000 3.13395 D104 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D110 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000381 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-4.564935D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695339 5.257300 7.294694 2 9 0 -1.100848 8.022730 3.891162 3 9 0 3.912770 9.708379 3.997419 4 8 0 3.114898 5.640132 4.848008 5 1 0 3.295267 5.419603 3.912529 6 7 0 5.250502 7.453903 0.932522 7 7 0 4.383849 6.031037 2.448306 8 7 0 4.972031 7.081489 3.069392 9 7 0 2.056603 7.510307 8.469251 10 7 0 -0.504671 9.396293 15.391837 11 6 0 4.574712 6.304168 1.169902 12 6 0 5.477663 7.916531 2.150246 13 6 0 4.954540 7.172630 4.519282 14 6 0 3.552135 6.930093 5.046548 15 6 0 2.440565 8.033171 4.940790 16 6 0 1.079867 7.561396 4.598091 17 6 0 0.133625 8.438858 4.214402 18 6 0 0.374076 9.858651 4.381785 19 6 0 1.662511 10.257992 4.341503 20 6 0 2.679083 9.399456 4.452150 21 6 0 3.098876 7.552764 6.298591 22 6 0 2.318478 6.883468 7.359215 23 6 0 1.041619 5.476926 8.864620 24 6 0 1.332590 6.725906 9.338961 25 6 0 0.939177 7.282746 10.647926 26 6 0 0.403081 6.470684 11.655013 27 6 0 0.027903 7.009347 12.875136 28 6 0 0.191184 8.379813 13.107568 29 6 0 0.732381 9.200527 12.112237 30 6 0 1.102048 8.651024 10.894634 31 6 0 -0.193659 8.942259 14.370976 32 1 0 4.213589 5.649948 0.389899 33 1 0 5.989123 8.831481 2.408571 34 1 0 0.850593 6.506715 4.674713 35 1 0 -0.454795 10.488619 4.699160 36 1 0 3.738328 8.328383 6.707338 37 1 0 0.478338 4.686866 9.339041 38 1 0 0.285237 5.404488 11.496214 39 1 0 -0.384997 6.373627 13.649975 40 1 0 0.859443 10.261568 12.294662 41 1 0 1.521747 9.280152 10.118942 42 1 0 5.338639 8.148604 4.802687 43 1 0 5.601559 6.395963 4.935101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200990 0.000000 3 F 5.966668 5.290470 0.000000 4 O 2.854466 4.936076 4.232108 0.000000 5 H 3.745017 5.109066 4.333834 0.977900 0.000000 6 N 7.611930 7.029705 4.033086 4.814727 4.103872 7 N 5.595912 6.010872 4.018023 2.742556 1.924270 8 N 5.649562 6.200089 2.980574 2.947869 2.506848 9 N 2.566346 5.584888 5.317345 4.210812 5.164208 10 N 9.356016 11.597743 12.224726 11.763603 12.729026 11 C 6.848343 6.524623 4.474559 4.012539 3.153006 12 C 6.916851 6.805797 3.011919 4.247655 3.755416 13 C 4.689753 6.146945 2.790636 2.416794 2.488863 14 C 3.361560 4.917217 2.991589 1.376442 1.906190 15 C 3.715062 3.693702 2.421499 2.487965 2.935741 16 C 3.599907 2.338396 3.604952 2.809816 3.156782 17 C 4.695685 1.342226 3.992581 4.137912 4.382124 18 C 5.603856 2.405560 3.562678 5.052264 5.334670 19 C 5.807696 3.582646 2.341823 4.867299 5.124443 20 C 5.119108 4.061768 1.350628 3.805148 4.063263 21 C 2.869023 4.863565 3.256453 2.400543 3.206593 22 C 1.742666 5.001710 4.671569 2.913130 3.869969 23 C 1.714717 5.983859 7.059628 4.523084 5.441086 24 C 2.543111 6.105890 6.639619 4.952189 5.916476 25 C 3.989784 7.096700 7.678228 6.408665 7.374824 26 C 4.706869 8.059035 9.024374 7.374218 8.331601 27 C 6.082051 9.111137 10.059365 8.708563 9.671157 28 C 6.767722 9.313377 9.930261 9.180102 10.146275 29 C 6.299607 8.504941 8.730582 8.433375 9.386106 30 C 4.982863 7.368591 7.522614 7.048313 8.000130 31 C 8.198841 10.559121 11.183039 10.608369 11.574144 32 H 7.360159 6.792067 5.438341 4.591509 3.647642 33 H 7.421964 7.288336 2.757650 4.939305 4.599964 34 H 3.023067 2.592369 4.481775 2.430653 2.781936 35 H 6.223068 2.674108 4.491863 6.022681 6.354265 36 H 3.735015 5.607308 3.046060 3.327531 4.058110 37 H 2.446598 6.580365 8.095915 5.294293 6.157842 38 H 4.434278 8.161694 9.376268 7.229187 8.159215 39 H 6.779644 9.923025 11.079856 9.500626 10.453342 40 H 7.123279 8.914817 8.858502 9.049718 9.981885 41 H 4.918317 6.873453 6.585849 6.600804 7.521221 42 H 5.276682 6.504899 2.261516 3.352538 3.523521 43 H 4.703487 6.975561 3.834496 2.600452 2.705165 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185747 6.622393 6.151592 0.000000 10 N 15.683324 14.239296 13.681931 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815123 15.415084 12 C 1.322300 2.200081 1.340816 7.197117 14.605401 13 C 3.609925 2.432666 1.452857 4.910633 12.367704 14 C 4.481521 2.872440 2.438887 3.779968 11.382654 15 C 4.929250 3.741306 3.288792 3.587597 10.943350 16 C 5.553570 4.228460 4.209059 3.992806 11.062665 17 C 6.158190 5.194334 5.153996 4.760650 11.236510 18 C 6.438925 5.870881 5.529575 5.005297 11.054737 19 C 5.688386 5.371873 4.760395 4.974273 11.293763 20 C 4.773379 4.274092 3.541554 4.482574 11.393553 21 C 5.782210 4.334916 3.762783 2.408299 9.953456 22 C 7.086927 5.395315 5.048083 1.301417 8.877357 23 C 9.194634 7.255799 7.183831 2.306760 7.768977 24 C 9.303129 7.567968 7.258062 1.376907 6.866135 25 C 10.630422 8.981442 8.587118 2.459074 5.390405 26 C 11.808303 10.040083 9.744808 3.736848 4.831878 27 C 13.042208 11.342404 10.981904 4.876310 3.509264 28 C 13.216873 11.692521 11.194066 5.074427 2.595252 29 C 12.184011 10.806037 10.209701 4.228682 3.510612 30 C 10.857552 9.432656 8.869871 2.845152 4.833405 31 C 14.575531 13.098811 12.564737 6.476459 1.159756 32 H 2.150321 2.100299 3.131170 8.566764 16.166484 33 H 2.149884 3.228152 2.129233 7.344526 14.527683 34 H 5.853234 4.203220 4.460232 4.106114 11.182269 35 H 7.479804 6.953334 6.611741 5.421352 10.748442 36 H 6.033231 4.881992 4.038739 2.569395 9.724402 37 H 10.054829 8.033806 8.076880 3.349518 7.731840 38 H 11.850972 9.952679 9.787221 4.090808 5.633324 39 H 13.952041 12.179353 11.880553 5.838951 3.490690 40 H 12.500504 11.281381 10.589235 4.861728 3.493136 41 H 10.081126 8.808349 8.150750 2.477882 5.650069 42 H 3.933008 3.307388 2.068199 4.962145 12.158581 43 H 4.154891 2.792873 2.084975 5.128225 12.475229 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057812 3.615146 1.517752 0.000000 15 C 4.665151 4.126100 2.690403 1.569572 0.000000 16 C 5.054409 5.045659 3.894925 2.590708 1.480376 17 C 5.792162 5.752591 4.993747 3.828192 2.452385 18 C 6.371490 5.898999 5.311710 4.372462 2.813403 19 C 5.845741 4.983916 4.515365 3.891359 2.431941 20 C 4.893605 3.915338 3.184488 2.685756 1.470508 21 C 5.480925 4.795801 2.598832 1.469957 1.583600 22 C 6.613152 6.179080 3.885570 2.621548 2.680579 23 C 8.507395 8.409100 6.088376 4.795003 4.887523 24 C 8.799020 8.383128 6.045443 4.836618 4.720218 25 C 10.198415 9.654537 7.327724 6.190908 5.948841 26 C 11.285735 10.871175 8.492771 7.334808 7.188429 27 C 12.577093 12.064250 9.701479 8.585644 8.356016 28 C 12.885321 12.174743 9.894720 8.853119 8.477979 29 C 11.953539 11.108897 8.921432 7.939133 7.463931 30 C 10.589502 9.805600 7.594238 6.569980 6.133647 31 C 14.281640 13.511559 11.255727 10.248158 9.833310 32 H 1.080193 3.135937 4.463112 4.874492 5.434517 33 H 3.149947 1.079563 2.877021 4.063633 4.431895 34 H 5.117987 5.456215 4.160526 2.759681 2.220107 35 H 7.433790 6.950298 6.347365 5.370221 3.804040 36 H 5.954845 4.895098 2.757267 2.179014 2.211794 37 H 9.280667 9.332885 7.031747 5.736356 5.864529 38 H 11.217921 10.982657 8.579411 7.389065 7.384375 39 H 13.429660 12.999811 10.607479 9.477849 9.305256 40 H 12.378390 11.390185 9.314928 8.419292 7.845071 41 H 9.912739 9.000491 6.897963 5.947640 5.404854 42 H 4.145196 2.666200 1.086451 2.176197 2.903658 43 H 3.903789 3.175358 1.093047 2.120815 3.559827 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412946 1.449705 0.000000 19 C 2.770729 2.379684 1.349504 0.000000 20 C 2.440748 2.731049 2.351354 1.335195 0.000000 21 C 2.639729 3.731182 4.051640 3.634775 2.644965 22 C 3.101217 4.133118 4.636540 4.574307 3.861510 23 C 4.748657 5.587667 6.304041 6.610800 6.126779 24 C 4.820555 5.534693 5.941921 6.128545 5.730779 25 C 6.057882 6.586026 6.798466 7.010440 6.774613 26 C 7.172715 7.701234 8.023653 8.331704 8.101798 27 C 8.361869 8.778552 8.965231 9.276234 9.148118 28 C 8.594809 8.893547 8.852101 9.084946 9.063419 29 C 7.698693 7.957037 7.766685 7.897321 7.906083 30 C 6.390166 6.753395 6.663745 6.770523 6.674788 31 C 9.951780 10.174306 10.047190 10.284301 10.336575 32 H 5.584150 6.249076 6.956306 6.584621 5.737194 33 H 5.523397 6.140199 6.039653 4.948811 3.931307 34 H 1.082030 2.111659 3.398286 3.852572 3.429411 35 H 3.306665 2.186949 1.088400 2.159651 3.326933 36 H 3.479167 4.384156 4.366705 3.691826 2.712023 37 H 5.576859 6.360675 7.164678 7.577274 7.136770 38 H 7.271024 7.890195 8.394198 8.754614 8.444472 39 H 9.246254 9.672858 9.930807 10.292144 10.155994 40 H 8.159456 8.315028 7.937981 7.993602 8.096871 41 H 5.799066 6.123581 5.879351 5.861295 5.784997 42 H 4.303930 5.246189 5.267666 4.263346 2.959855 43 H 4.681614 5.881423 6.294676 5.548308 4.218421 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540012 1.475885 0.000000 26 C 6.093396 4.721548 3.030112 2.508630 1.400382 27 C 7.278539 5.973940 4.411368 3.779826 2.421907 28 C 7.449889 6.309357 5.210815 4.270903 2.795154 29 C 6.489523 5.520478 4.950540 3.764978 2.421746 30 C 5.130021 4.135594 3.768223 2.485830 1.399849 31 C 8.828074 7.727499 6.622265 5.706385 4.230650 32 H 6.306816 7.326963 9.050537 9.462745 10.891047 33 H 5.012075 6.463534 8.798375 8.610868 9.787109 34 H 2.964114 3.082723 4.318828 4.694206 6.024064 35 H 4.879139 5.269160 6.686357 6.235424 6.899899 36 H 1.085153 2.128074 4.478494 3.909085 4.945386 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288636 4.841096 2.739096 2.738035 2.162194 39 H 8.220133 6.866030 5.073354 4.653928 3.404737 40 H 6.950220 6.156215 5.889921 4.632596 3.404626 41 H 4.479541 3.740984 4.033406 2.677372 2.146821 42 H 2.758494 4.154248 6.488570 6.216935 7.366939 43 H 3.075828 4.110062 6.089236 6.142226 7.427015 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412595 2.787701 2.408382 1.386061 0.000000 31 C 3.720381 2.454134 1.435497 2.454822 3.721374 32 H 11.920418 13.238167 13.615102 12.733366 11.359472 33 H 11.057754 12.182171 12.177382 11.042222 9.794352 34 H 6.994723 8.256900 8.663507 7.911217 6.583973 35 H 8.078592 8.898591 8.692852 7.617236 6.647136 36 H 6.249353 7.317708 7.317638 6.245742 4.958580 37 H 2.924278 4.254501 5.284137 5.303611 4.303886 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147174 1.083975 2.156611 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609851 9.729659 9.773474 8.703659 7.437268 43 H 8.496292 9.720393 9.999851 9.115138 7.800444 31 32 33 34 35 31 C 0.000000 32 H 15.024435 0.000000 33 H 13.466187 4.165298 0.000000 34 H 10.051858 5.513930 6.078193 0.000000 35 H 9.798135 7.986005 7.036830 4.190488 0.000000 36 H 8.635318 6.878220 4.878379 3.973544 5.126566 37 H 6.624222 9.745089 9.776400 5.020595 7.487294 38 H 4.583604 11.783142 11.263385 6.933066 8.520328 39 H 2.674757 14.053480 13.154452 9.060889 9.851656 40 H 2.675944 13.200027 11.229139 8.494858 7.711707 41 H 4.597454 10.727472 8.922364 6.146708 5.894162 42 H 11.080991 5.194392 2.573177 4.780662 6.249021 43 H 11.362390 4.810599 3.530625 4.759385 7.313339 36 37 38 39 40 36 H 0.000000 37 H 5.551039 0.000000 38 H 6.588348 2.281593 0.000000 39 H 8.308014 4.708998 2.455021 0.000000 40 H 6.575970 6.321253 4.955649 4.301348 0.000000 41 H 4.178294 4.774434 4.294951 4.954973 2.477011 42 H 2.494195 7.495643 8.824418 10.685741 8.980953 43 H 3.216628 6.968722 8.502617 10.573002 9.570460 41 42 43 41 H 0.000000 42 H 6.641659 0.000000 43 H 7.199695 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248763 0.0642523 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8927210572 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8586039502 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000001 0.000000 0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3037. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2481 1706. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2155. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2502 2430. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001457 -0.000000335 0.000000012 2 9 -0.000000167 -0.000002285 -0.000000173 3 9 -0.000001386 0.000000948 0.000000057 4 8 0.000001453 0.000000580 0.000000119 5 1 0.000001477 0.000000662 0.000000104 6 7 0.000000306 0.000001769 0.000000037 7 7 0.000001139 0.000001423 0.000000198 8 7 0.000000476 0.000001606 0.000000121 9 7 -0.000000050 -0.000000016 0.000000039 10 7 -0.000001461 -0.000001443 -0.000000204 11 6 0.000000985 0.000001357 0.000000059 12 6 -0.000000095 0.000001917 0.000000162 13 6 0.000000358 0.000001755 0.000000109 14 6 0.000000541 0.000000872 0.000000150 15 6 -0.000000030 0.000000184 0.000000039 16 6 0.000000101 -0.000000893 0.000000003 17 6 -0.000000588 -0.000001306 -0.000000089 18 6 -0.000001273 -0.000001276 -0.000000316 19 6 -0.000001786 -0.000000653 -0.000000169 20 6 -0.000001057 0.000000389 0.000000058 21 6 0.000000097 0.000000678 -0.000000115 22 6 0.000000386 0.000000100 0.000000119 23 6 0.000001329 -0.000000596 0.000000061 24 6 0.000000523 -0.000000428 0.000000060 25 6 0.000000055 -0.000000665 -0.000000058 26 6 0.000000580 -0.000000942 -0.000000021 27 6 0.000000165 -0.000001308 -0.000000130 28 6 -0.000000717 -0.000001061 -0.000000118 29 6 -0.000001147 -0.000000693 -0.000000245 30 6 -0.000000820 -0.000000527 -0.000000082 31 6 -0.000001162 -0.000001111 0.000000060 32 1 0.000001466 0.000001097 0.000000132 33 1 -0.000000685 0.000002328 0.000000053 34 1 0.000000748 -0.000001047 0.000000059 35 1 -0.000001855 -0.000001842 -0.000000260 36 1 -0.000000491 0.000000975 0.000000018 37 1 0.000001845 -0.000001008 0.000000079 38 1 0.000001304 -0.000001045 0.000000039 39 1 0.000000574 -0.000001401 -0.000000005 40 1 -0.000001922 -0.000000602 -0.000000132 41 1 -0.000001203 -0.000000304 -0.000000065 42 1 -0.000000284 0.000001971 0.000000059 43 1 0.000000813 0.000002176 0.000000180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002328 RMS 0.000000916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000363 RMS 0.000000068 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= 7.37D-11 DEPred=-4.56D-11 R=-1.61D+00 Trust test=-1.61D+00 RLast= 1.79D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-1.02674902D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44944 0.55056 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002547 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24034 0.00000 0.00000 -0.00000 0.00000 3.24034 R3 2.53644 -0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 -0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 0.00000 0.00000 -0.00000 0.00000 1.84796 R6 2.60110 -0.00000 -0.00000 0.00000 -0.00000 2.60110 R7 2.55982 -0.00000 -0.00000 0.00000 0.00000 2.55982 R8 2.49879 0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 -0.00000 -0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 0.00000 0.00000 -0.00000 0.00000 2.49655 R11 2.53378 -0.00000 -0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 0.00000 0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 -0.00000 -0.00000 0.00000 -0.00000 2.60198 R15 2.19162 -0.00000 -0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 0.00000 -0.00000 0.00000 0.00000 2.04127 R17 2.04008 -0.00000 -0.00000 0.00000 -0.00000 2.04008 R18 2.86814 -0.00000 -0.00000 0.00000 -0.00000 2.86814 R19 2.05309 -0.00000 -0.00000 0.00000 -0.00000 2.05309 R20 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R21 2.96606 -0.00000 0.00000 0.00000 0.00000 2.96606 R22 2.77782 -0.00000 -0.00000 0.00000 -0.00000 2.77782 R23 2.79750 0.00000 -0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 -0.00000 -0.00000 0.00000 -0.00000 2.77886 R25 2.99257 0.00000 -0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 0.00000 0.00000 -0.00000 0.00000 2.54414 R27 2.04474 0.00000 0.00000 -0.00000 -0.00000 2.04474 R28 2.73955 -0.00000 -0.00000 -0.00000 -0.00000 2.73954 R29 2.55019 -0.00000 0.00000 0.00000 0.00000 2.55019 R30 2.05678 -0.00000 0.00000 -0.00000 0.00000 2.05678 R31 2.52315 -0.00000 0.00000 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0.02199 D91 0.00888 0.00000 -0.00000 0.00000 0.00000 0.00888 D92 -3.12012 0.00000 -0.00000 0.00000 0.00000 -3.12012 D93 3.13415 0.00000 0.00000 -0.00000 0.00000 3.13415 D94 -0.00644 0.00000 0.00000 -0.00000 0.00000 -0.00644 D95 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D96 3.13567 -0.00000 -0.00000 -0.00000 -0.00000 3.13567 D97 -0.00477 -0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14008 0.00000 0.00000 -0.00000 0.00000 -3.14008 D99 3.12443 -0.00000 -0.00000 -0.00000 -0.00000 3.12443 D100 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 -0.00000 0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 -0.00000 0.00000 -3.13954 D103 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D104 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D105 0.00330 0.00000 -0.00000 0.00000 0.00000 0.00330 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14146 -0.00000 -0.00000 0.00000 0.00000 3.14146 D108 -0.00186 0.00000 -0.00000 0.00000 0.00000 -0.00186 D109 0.00091 -0.00000 -0.00000 0.00000 -0.00000 0.00091 D110 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D111 -3.13895 -0.00000 -0.00000 0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.159994D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695319 5.257308 7.294694 2 9 0 -1.100830 8.022700 3.891090 3 9 0 3.912781 9.708380 3.997450 4 8 0 3.114900 5.640132 4.848019 5 1 0 3.295263 5.419605 3.912538 6 7 0 5.250497 7.453921 0.932535 7 7 0 4.383835 6.031055 2.448312 8 7 0 4.972029 7.081496 3.069403 9 7 0 2.056596 7.510309 8.469257 10 7 0 -0.504641 9.396284 15.391859 11 6 0 4.574697 6.304191 1.169908 12 6 0 5.477665 7.916540 2.150261 13 6 0 4.954540 7.172630 4.519294 14 6 0 3.552134 6.930093 5.046558 15 6 0 2.440560 8.033170 4.940790 16 6 0 1.079871 7.561387 4.598075 17 6 0 0.133634 8.438838 4.214350 18 6 0 0.374075 9.858634 4.381715 19 6 0 1.662509 10.257983 4.341459 20 6 0 2.679082 9.399452 4.452145 21 6 0 3.098866 7.552768 6.298595 22 6 0 2.318466 6.883473 7.359219 23 6 0 1.041603 5.476933 8.864622 24 6 0 1.332582 6.725909 9.338966 25 6 0 0.939177 7.282747 10.647935 26 6 0 0.403076 6.470685 11.655020 27 6 0 0.027906 7.009345 12.875146 28 6 0 0.191199 8.379809 13.107583 29 6 0 0.732401 9.200523 12.112255 30 6 0 1.102060 8.651022 10.894649 31 6 0 -0.193635 8.942253 14.370995 32 1 0 4.213565 5.649980 0.389903 33 1 0 5.989134 8.831483 2.408590 34 1 0 0.850598 6.506706 4.674710 35 1 0 -0.454808 10.488604 4.699058 36 1 0 3.738315 8.328389 6.707342 37 1 0 0.478320 4.686874 9.339042 38 1 0 0.285223 5.404490 11.496216 39 1 0 -0.384998 6.373625 13.649983 40 1 0 0.859472 10.261562 12.294685 41 1 0 1.521762 9.280150 10.118958 42 1 0 5.338642 8.148601 4.802703 43 1 0 5.601556 6.395958 4.935108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200997 0.000000 3 F 5.966657 5.290475 0.000000 4 O 2.854467 4.936064 4.232106 0.000000 5 H 3.745015 5.109031 4.333835 0.977900 0.000000 6 N 7.611930 7.029646 4.033085 4.814730 4.103876 7 N 5.595911 6.010808 4.018014 2.742556 1.924271 8 N 5.649564 6.200052 2.980569 2.947869 2.506851 9 N 2.566346 5.584936 5.317330 4.210812 5.164206 10 N 9.356016 11.597839 12.224712 11.763602 12.729024 11 C 6.848342 6.524547 4.474553 4.012541 3.153008 12 C 6.916853 6.805760 3.011920 4.247657 3.755420 13 C 4.689757 6.146932 2.790629 2.416792 2.488864 14 C 3.361561 4.917212 2.991583 1.376442 1.906189 15 C 3.715059 3.693701 2.421498 2.487966 2.935735 16 C 3.599904 2.338396 3.604956 2.809811 3.156763 17 C 4.695691 1.342226 3.992585 4.137903 4.382095 18 C 5.603868 2.405559 3.562678 5.052259 5.334646 19 C 5.807703 3.582648 2.341822 4.867298 5.124427 20 C 5.119105 4.061769 1.350629 3.805147 4.063254 21 C 2.869023 4.863575 3.256437 2.400543 3.206590 22 C 1.742666 5.001734 4.671555 2.913130 3.869967 23 C 1.714717 5.983893 7.059615 4.523084 5.441085 24 C 2.543111 6.105941 6.639605 4.952189 5.916474 25 C 3.989784 7.096768 7.678214 6.408664 7.374823 26 C 4.706869 8.059100 9.024360 7.374216 8.331599 27 C 6.082051 9.111212 10.059350 8.708561 9.671155 28 C 6.767722 9.313464 9.930247 9.180101 10.146274 29 C 6.299607 8.505032 8.730567 8.433375 9.386104 30 C 4.982863 7.368674 7.522600 7.048313 8.000129 31 C 8.198841 10.559214 11.183025 10.608368 11.574143 32 H 7.360156 6.791974 5.438334 4.591510 3.647644 33 H 7.421967 7.288315 2.757656 4.939308 4.599969 34 H 3.023056 2.592367 4.481781 2.430649 2.781921 35 H 6.223088 2.674105 4.491863 6.022680 6.354241 36 H 3.735017 5.607321 3.046035 3.327530 4.058109 37 H 2.446598 6.580398 8.095903 5.294293 6.157841 38 H 4.434278 8.161747 9.376253 7.229185 8.159212 39 H 6.779644 9.923097 11.079841 9.500624 10.453339 40 H 7.123279 8.914915 8.858488 9.049718 9.981884 41 H 4.918317 6.873538 6.585834 6.600804 7.521221 42 H 5.276684 6.504898 2.261509 3.352536 3.523522 43 H 4.703494 6.975546 3.834488 2.600445 2.705162 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185742 6.622388 6.151589 0.000000 10 N 15.683318 14.239290 13.681926 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815117 15.415077 12 C 1.322301 2.200080 1.340816 7.197114 14.605395 13 C 3.609925 2.432666 1.452857 4.910633 12.367699 14 C 4.481520 2.872434 2.438886 3.779968 11.382653 15 C 4.929238 3.741287 3.288785 3.587603 10.943361 16 C 5.553545 4.228425 4.209041 3.992825 11.062699 17 C 6.158138 5.194278 5.153964 4.760692 11.236583 18 C 6.438865 5.870825 5.529542 5.005348 11.054826 19 C 5.688338 5.371829 4.760369 4.974307 11.293822 20 C 4.773355 4.274065 3.541539 4.482582 11.393571 21 C 5.782204 4.334909 3.762780 2.408299 9.953455 22 C 7.086924 5.395310 5.048082 1.301417 8.877357 23 C 9.194633 7.255798 7.183831 2.306760 7.768977 24 C 9.303126 7.567964 7.258060 1.376907 6.866135 25 C 10.630418 8.981437 8.587115 2.459074 5.390405 26 C 11.808299 10.040079 9.744806 3.736848 4.831878 27 C 13.042203 11.342400 10.981901 4.876310 3.509263 28 C 13.216867 11.692515 11.194061 5.074427 2.595252 29 C 12.184004 10.806031 10.209696 4.228682 3.510612 30 C 10.857546 9.432650 8.869867 2.845152 4.833405 31 C 14.575525 13.098805 12.564732 6.476458 1.159756 32 H 2.150321 2.100299 3.131170 8.566756 16.166477 33 H 2.149884 3.228152 2.129233 7.344525 14.527677 34 H 5.853222 4.203196 4.460223 4.106122 11.182290 35 H 7.479739 6.953277 6.611710 5.421420 10.748565 36 H 6.033224 4.881986 4.038737 2.569392 9.724398 37 H 10.054829 8.033805 8.076881 3.349518 7.731840 38 H 11.850969 9.952676 9.787220 4.090809 5.633324 39 H 13.952037 12.179349 11.880551 5.838951 3.490690 40 H 12.500496 11.281374 10.589229 4.861728 3.493136 41 H 10.081119 8.808342 8.150745 2.477881 5.650069 42 H 3.933008 3.307388 2.068199 4.962143 12.158573 43 H 4.154892 2.792876 2.084976 5.128228 12.475225 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057807 3.615146 1.517752 0.000000 15 C 4.665132 4.126095 2.690405 1.569574 0.000000 16 C 5.054372 5.045644 3.894920 2.590705 1.480375 17 C 5.792097 5.752559 4.993737 3.828189 2.452385 18 C 6.371420 5.898962 5.311705 4.372462 2.813405 19 C 5.845686 4.983886 4.515362 3.891361 2.431944 20 C 4.893575 3.915325 3.184487 2.685755 1.470508 21 C 5.480917 4.795799 2.598835 1.469957 1.583599 22 C 6.613147 6.179078 3.885572 2.621548 2.680580 23 C 8.507393 8.409101 6.088377 4.795003 4.887524 24 C 8.799015 8.383126 6.045443 4.836618 4.720223 25 C 10.198410 9.654534 7.327722 6.190907 5.948848 26 C 11.285730 10.871173 8.492770 7.334807 7.188434 27 C 12.577088 12.064246 9.701476 8.585642 8.356023 28 C 12.885314 12.174738 9.894716 8.853118 8.477989 29 C 11.953532 11.108892 8.921427 7.939132 7.463942 30 C 10.589495 9.805595 7.594234 6.569979 6.133658 31 C 14.281633 13.511554 11.255723 10.248156 9.833320 32 H 1.080193 3.135937 4.463113 4.874486 5.434493 33 H 3.149947 1.079563 2.877021 4.063635 4.431898 34 H 5.117965 5.456210 4.160523 2.759679 2.220106 35 H 7.433715 6.950260 6.347365 5.370227 3.804043 36 H 5.954837 4.895095 2.757270 2.179013 2.211793 37 H 9.280666 9.332886 7.031749 5.736357 5.864530 38 H 11.217918 10.982655 8.579410 7.389064 7.384378 39 H 13.429656 12.999808 10.607476 9.477847 9.305262 40 H 12.378382 11.390179 9.314923 8.419291 7.845084 41 H 9.912731 9.000485 6.897959 5.947640 5.404866 42 H 4.145197 2.666201 1.086451 2.176198 2.903665 43 H 3.903792 3.175357 1.093047 2.120814 3.559830 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412946 1.449704 0.000000 19 C 2.770731 2.379685 1.349504 0.000000 20 C 2.440749 2.731049 2.351354 1.335195 0.000000 21 C 2.639732 3.731193 4.051658 3.634788 2.644965 22 C 3.101225 4.133141 4.636569 4.574327 3.861512 23 C 4.748667 5.587694 6.304075 6.610822 6.126781 24 C 4.820574 5.534735 5.941973 6.128578 5.730787 25 C 6.057907 6.586081 6.798533 7.010483 6.774624 26 C 7.172736 7.701285 8.023715 8.331744 8.101808 27 C 8.361894 8.778611 8.965302 9.276280 9.148130 28 C 8.594840 8.893615 8.852183 9.085000 9.063435 29 C 7.698727 7.957109 7.766773 7.897379 7.906101 30 C 6.390198 6.753463 6.663827 6.770577 6.674803 31 C 9.951812 10.174378 10.047277 10.284357 10.336592 32 H 5.584106 6.248998 6.956222 6.584556 5.737159 33 H 5.523392 6.140182 6.039632 4.948795 3.931304 34 H 1.082030 2.111659 3.398285 3.852574 3.429412 35 H 3.306665 2.186948 1.088400 2.159651 3.326932 36 H 3.479170 4.384168 4.366727 3.691843 2.712023 37 H 5.576868 6.360701 7.164710 7.577294 7.136772 38 H 7.271039 7.890235 8.394249 8.754647 8.444479 39 H 9.246277 9.672913 9.930875 10.292188 10.156005 40 H 8.159493 8.315105 7.938076 7.993665 8.096891 41 H 5.799100 6.123651 5.879438 5.861353 5.785015 42 H 4.303932 5.246190 5.267673 4.263355 2.959862 43 H 4.681608 5.881414 6.294675 5.548310 4.218422 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540012 1.475885 0.000000 26 C 6.093396 4.721548 3.030112 2.508630 1.400382 27 C 7.278539 5.973940 4.411368 3.779826 2.421907 28 C 7.449889 6.309357 5.210815 4.270903 2.795154 29 C 6.489522 5.520478 4.950540 3.764978 2.421746 30 C 5.130020 4.135594 3.768223 2.485830 1.399849 31 C 8.828073 7.727499 6.622265 5.706385 4.230650 32 H 6.306806 7.326955 9.050533 9.462739 10.891041 33 H 5.012076 6.463535 8.798376 8.610867 9.787107 34 H 2.964112 3.082722 4.318829 4.694214 6.024077 35 H 4.879164 5.269201 6.686406 6.235494 6.899989 36 H 1.085153 2.128073 4.478494 3.909083 4.945383 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288636 4.841096 2.739095 2.738035 2.162194 39 H 8.220133 6.866030 5.073354 4.653928 3.404737 40 H 6.950219 6.156214 5.889922 4.632596 3.404626 41 H 4.479540 3.740984 4.033407 2.677372 2.146821 42 H 2.758497 4.154249 6.488570 6.216933 7.366935 43 H 3.075835 4.110068 6.089241 6.142228 7.427016 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454822 3.721374 32 H 11.920413 13.238161 13.615094 12.733358 11.359463 33 H 11.057752 12.182168 12.177377 11.042217 9.794348 34 H 6.994734 8.256913 8.663525 7.911239 6.583993 35 H 8.078678 8.898689 8.692965 7.617356 6.647247 36 H 6.249351 7.317705 7.317633 6.245736 4.958575 37 H 2.924277 4.254501 5.284138 5.303612 4.303886 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609847 9.729653 9.773467 8.703652 7.437261 43 H 8.496293 9.720392 9.999849 9.115135 7.800442 31 32 33 34 35 31 C 0.000000 32 H 15.024427 0.000000 33 H 13.466182 4.165298 0.000000 34 H 10.051878 5.513901 6.078195 0.000000 35 H 9.798254 7.985913 7.036809 4.190487 0.000000 36 H 8.635313 6.878211 4.878377 3.973541 5.126598 37 H 6.624223 9.745087 9.776402 5.020595 7.487340 38 H 4.583604 11.783137 11.263384 6.933071 8.520400 39 H 2.674757 14.053475 13.154449 9.060901 9.851750 40 H 2.675944 13.200018 11.229133 8.494883 7.711837 41 H 4.597454 10.727463 8.922359 6.146730 5.894278 42 H 11.080983 5.194392 2.573178 4.780664 6.249033 43 H 11.362386 4.810602 3.530623 4.759378 7.313345 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588348 2.281592 0.000000 39 H 8.308012 4.708997 2.455021 0.000000 40 H 6.575963 6.321254 4.955649 4.301348 0.000000 41 H 4.178286 4.774435 4.294951 4.954973 2.477011 42 H 2.494198 7.495642 8.824415 10.685736 8.980944 43 H 3.216640 6.968726 8.502619 10.573002 9.570456 41 42 43 41 H 0.000000 42 H 6.641652 0.000000 43 H 7.199693 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248761 0.0642522 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8925777275 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8584606152 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000004 -0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1224 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1805 1312. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001512 -0.000000374 0.000000054 2 9 -0.000000012 -0.000002257 -0.000000064 3 9 -0.000001318 0.000000981 -0.000000021 4 8 0.000001337 0.000000593 0.000000188 5 1 0.000001523 0.000000598 0.000000033 6 7 0.000000252 0.000001778 0.000000098 7 7 0.000001149 0.000001243 0.000000201 8 7 0.000000523 0.000001733 0.000000143 9 7 -0.000000067 -0.000000011 0.000000165 10 7 -0.000001476 -0.000001403 -0.000000175 11 6 0.000001076 0.000001396 0.000000023 12 6 -0.000000110 0.000001948 0.000000108 13 6 0.000000237 0.000001725 0.000000185 14 6 0.000000560 0.000000915 0.000000108 15 6 0.000000135 0.000000087 0.000000053 16 6 -0.000000034 -0.000000839 -0.000000094 17 6 -0.000000778 -0.000001207 -0.000000222 18 6 -0.000001153 -0.000001246 -0.000000144 19 6 -0.000001870 -0.000000723 -0.000000022 20 6 -0.000001229 0.000000487 -0.000000184 21 6 0.000000136 0.000000596 -0.000000086 22 6 0.000000429 0.000000089 0.000000016 23 6 0.000001364 -0.000000582 0.000000084 24 6 0.000000460 -0.000000411 0.000000034 25 6 0.000000093 -0.000000640 -0.000000061 26 6 0.000000621 -0.000000920 -0.000000077 27 6 0.000000187 -0.000001247 -0.000000071 28 6 -0.000000725 -0.000001040 -0.000000103 29 6 -0.000001197 -0.000000697 -0.000000217 30 6 -0.000000833 -0.000000607 -0.000000092 31 6 -0.000001149 -0.000001195 -0.000000032 32 1 0.000001498 0.000001082 0.000000166 33 1 -0.000000691 0.000002323 0.000000059 34 1 0.000000761 -0.000001140 0.000000001 35 1 -0.000001809 -0.000001872 -0.000000188 36 1 -0.000000505 0.000001039 0.000000040 37 1 0.000001842 -0.000001009 0.000000063 38 1 0.000001306 -0.000001046 0.000000048 39 1 0.000000580 -0.000001399 -0.000000007 40 1 -0.000001947 -0.000000609 -0.000000141 41 1 -0.000001228 -0.000000292 -0.000000068 42 1 -0.000000300 0.000001969 0.000000044 43 1 0.000000847 0.000002185 0.000000155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002323 RMS 0.000000921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000049 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= -5.59D-11 DEPred=-4.16D-11 R= 1.34D+00 Trust test= 1.34D+00 RLast= 9.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-2.49419372D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99651184D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001843 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24034 0.00000 0.00000 0.00000 0.00000 3.24035 R3 2.53644 -0.00000 0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 -0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 -0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 -0.00000 0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 0.00000 0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 -0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 -0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R14 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 -0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 -0.00000 0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 -0.00000 0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 -0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R21 2.96606 -0.00000 0.00000 -0.00000 -0.00000 2.96606 R22 2.77782 -0.00000 0.00000 0.00000 0.00000 2.77782 R23 2.79750 0.00000 0.00000 0.00000 0.00000 2.79751 R24 2.77886 0.00000 0.00000 0.00000 0.00000 2.77886 R25 2.99257 -0.00000 0.00000 0.00000 0.00000 2.99257 R26 2.54414 0.00000 0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R28 2.73954 -0.00000 0.00000 0.00000 0.00000 2.73955 R29 2.55019 -0.00000 0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 -0.00000 0.00000 -0.00000 -0.00000 2.52315 R32 2.79137 0.00000 0.00000 0.00000 0.00000 2.79137 R33 2.05064 -0.00000 0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R35 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R36 2.78902 -0.00000 0.00000 -0.00000 -0.00000 2.78902 R37 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R38 2.64533 -0.00000 0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 R41 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R42 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R43 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R44 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R47 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.55370 -0.00000 0.00000 -0.00000 -0.00000 1.55370 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79392 -0.00000 0.00000 -0.00000 -0.00000 1.79392 A4 1.79324 -0.00000 0.00000 -0.00000 -0.00000 1.79324 A5 1.90961 -0.00000 0.00000 -0.00000 -0.00000 1.90961 A6 2.09550 -0.00000 0.00000 -0.00000 -0.00000 2.09550 A7 2.27783 0.00000 0.00000 0.00000 0.00000 2.27783 A8 1.94999 0.00000 0.00000 0.00000 0.00000 1.94999 A9 2.00108 -0.00000 0.00000 0.00000 0.00000 2.00108 A10 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A11 2.12379 -0.00000 0.00000 -0.00000 -0.00000 2.12379 A12 1.92690 0.00000 0.00000 0.00000 0.00000 1.92690 A13 2.21214 -0.00000 0.00000 -0.00000 -0.00000 2.21214 A14 2.14415 -0.00000 0.00000 -0.00000 -0.00000 2.14415 A15 1.92601 -0.00000 0.00000 0.00000 0.00000 1.92601 A16 1.88853 0.00000 0.00000 -0.00000 -0.00000 1.88853 A17 1.90492 0.00000 0.00000 -0.00000 -0.00000 1.90492 A18 1.96016 0.00000 0.00000 -0.00000 -0.00000 1.96016 A19 1.87680 0.00000 0.00000 0.00000 0.00000 1.87680 A20 1.90688 -0.00000 0.00000 -0.00000 -0.00000 1.90688 A21 1.97487 0.00000 0.00000 0.00000 0.00000 1.97487 A22 2.00860 -0.00000 0.00000 0.00000 0.00000 2.00860 A23 2.00633 0.00000 0.00000 -0.00000 -0.00000 2.00633 A24 2.11608 0.00000 0.00000 -0.00000 -0.00000 2.11608 A25 2.10962 0.00000 0.00000 -0.00000 -0.00000 2.10962 A26 2.02926 0.00000 0.00000 0.00000 0.00000 2.02926 A27 2.16578 0.00000 0.00000 0.00000 0.00000 2.16578 A28 1.94794 -0.00000 0.00000 -0.00000 -0.00000 1.94794 A29 2.07592 0.00000 0.00000 -0.00000 -0.00000 2.07591 A30 2.09364 0.00000 0.00000 -0.00000 -0.00000 2.09364 A31 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A32 2.08174 0.00000 0.00000 -0.00000 -0.00000 2.08174 A33 2.10196 0.00000 0.00000 0.00000 0.00000 2.10196 A34 2.10946 -0.00000 0.00000 0.00000 0.00000 2.10946 A35 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A36 2.08154 -0.00000 0.00000 -0.00000 -0.00000 2.08154 A37 2.03166 0.00000 0.00000 -0.00000 -0.00000 2.03166 A38 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A39 2.17064 -0.00000 0.00000 0.00000 0.00000 2.17064 A40 2.13431 0.00000 0.00000 0.00000 0.00000 2.13431 A41 2.06297 -0.00000 0.00000 0.00000 0.00000 2.06298 A42 2.11820 0.00000 0.00000 0.00000 0.00000 2.11820 A43 2.09610 -0.00000 0.00000 -0.00000 -0.00000 2.09610 A44 2.19267 0.00000 0.00000 0.00000 0.00000 2.19267 A45 2.02851 0.00000 0.00000 0.00000 0.00000 2.02851 A46 2.13351 -0.00000 0.00000 -0.00000 -0.00000 2.13351 A47 1.92954 -0.00000 0.00000 0.00000 0.00000 1.92954 A48 1.94413 -0.00000 0.00000 0.00000 0.00000 1.94413 A49 1.99225 -0.00000 0.00000 -0.00000 -0.00000 1.99225 A50 2.19586 0.00000 0.00000 0.00000 0.00000 2.19586 A51 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A52 1.93209 0.00000 0.00000 0.00000 0.00000 1.93209 A53 2.10284 -0.00000 0.00000 -0.00000 -0.00000 2.10284 A54 2.24820 -0.00000 0.00000 -0.00000 -0.00000 2.24820 A55 1.99670 0.00000 0.00000 -0.00000 -0.00000 1.99670 A56 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A57 2.20879 0.00000 0.00000 0.00000 0.00000 2.20879 A58 2.11891 0.00000 0.00000 0.00000 0.00000 2.11891 A59 2.08757 -0.00000 0.00000 -0.00000 -0.00000 2.08757 A60 2.07671 0.00000 0.00000 0.00000 0.00000 2.07671 A61 2.10775 0.00000 0.00000 0.00000 0.00000 2.10775 A62 2.10186 0.00000 0.00000 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3.12197 -0.00000 0.00000 -0.00000 -0.00000 3.12197 D5 -0.84939 -0.00000 0.00000 0.00001 0.00001 -0.84939 D6 1.68806 -0.00000 0.00000 0.00001 0.00001 1.68807 D7 2.91112 -0.00000 0.00000 0.00001 0.00001 2.91113 D8 -0.00816 0.00000 0.00000 0.00000 0.00000 -0.00816 D9 3.13412 0.00000 0.00000 0.00000 0.00000 3.13412 D10 0.00732 -0.00000 0.00000 -0.00000 -0.00000 0.00732 D11 -3.13052 0.00000 0.00000 -0.00000 -0.00000 -3.13052 D12 -0.00058 0.00000 0.00000 -0.00000 -0.00000 -0.00058 D13 3.11971 0.00000 0.00000 -0.00000 -0.00000 3.11971 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13673 -0.00000 0.00000 -0.00000 -0.00000 -3.13673 D16 -0.00450 -0.00000 0.00000 0.00000 0.00000 -0.00450 D17 3.13351 -0.00000 0.00000 0.00000 0.00000 3.13351 D18 -3.12184 0.00000 0.00000 0.00000 0.00000 -3.12184 D19 0.01616 -0.00000 0.00000 0.00000 0.00000 0.01617 D20 -0.84256 -0.00000 0.00000 -0.00000 -0.00000 -0.84257 D21 -2.99357 -0.00000 0.00000 -0.00000 -0.00000 -2.99358 D22 1.21626 -0.00000 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0.00000 -0.00000 -0.00000 -2.58470 D41 2.44944 -0.00000 0.00000 0.00001 0.00001 2.44945 D42 -0.10031 -0.00000 0.00000 -0.00000 -0.00000 -0.10031 D43 0.07799 0.00000 0.00000 -0.00000 -0.00000 0.07799 D44 2.67106 0.00000 0.00000 -0.00000 -0.00000 2.67105 D45 -2.39296 -0.00000 0.00000 -0.00000 -0.00000 -2.39296 D46 0.20010 0.00000 0.00000 0.00000 0.00000 0.20011 D47 -2.89971 -0.00000 0.00000 -0.00002 -0.00002 -2.89972 D48 0.25882 -0.00000 0.00000 -0.00001 -0.00001 0.25880 D49 -0.27819 -0.00000 0.00000 -0.00001 -0.00001 -0.27820 D50 2.88034 0.00000 0.00000 -0.00001 -0.00001 2.88033 D51 2.27670 -0.00000 0.00000 -0.00002 -0.00002 2.27669 D52 -0.84796 -0.00000 0.00000 -0.00002 -0.00002 -0.84797 D53 0.06505 0.00000 0.00000 0.00002 0.00002 0.06507 D54 3.09163 0.00000 0.00000 0.00002 0.00002 3.09164 D55 -2.50837 -0.00000 0.00000 0.00001 0.00001 -2.50836 D56 0.51821 0.00000 0.00000 0.00001 0.00001 0.51822 D57 1.22663 0.00000 0.00000 0.00002 0.00002 1.22665 D58 -2.02998 0.00000 0.00000 0.00002 0.00002 -2.02996 D59 -0.22248 0.00000 0.00000 0.00001 0.00001 -0.22247 D60 -2.56453 0.00000 0.00000 0.00001 0.00001 -2.56452 D61 2.28300 -0.00000 0.00000 -0.00000 -0.00000 2.28299 D62 -0.05905 -0.00000 0.00000 -0.00000 -0.00000 -0.05906 D63 3.13257 0.00000 0.00000 0.00000 0.00000 3.13257 D64 -0.20337 -0.00000 0.00000 0.00000 0.00000 -0.20336 D65 -0.02615 0.00000 0.00000 0.00000 0.00000 -0.02615 D66 2.92110 -0.00000 0.00000 0.00000 0.00000 2.92110 D67 -2.83580 0.00000 0.00000 0.00000 0.00000 -2.83579 D68 0.48866 -0.00000 0.00000 0.00000 0.00000 0.48866 D69 0.49639 0.00000 0.00000 0.00000 0.00000 0.49639 D70 -2.46234 0.00000 0.00000 0.00000 0.00000 -2.46234 D71 -0.26150 -0.00000 0.00000 -0.00000 -0.00000 -0.26150 D72 2.68490 -0.00000 0.00000 -0.00000 -0.00000 2.68490 D73 2.76701 -0.00000 0.00000 -0.00001 -0.00001 2.76701 D74 -0.25585 -0.00000 0.00000 -0.00001 -0.00001 -0.25586 D75 -0.07124 0.00000 0.00000 0.00001 0.00001 -0.07123 D76 3.05466 0.00000 0.00000 0.00001 0.00001 3.05467 D77 1.26042 0.00000 0.00000 0.00001 0.00001 1.26043 D78 -1.89687 0.00000 0.00000 0.00001 0.00001 -1.89686 D79 -2.68650 0.00000 0.00000 0.00001 0.00001 -2.68649 D80 0.43940 0.00000 0.00000 0.00001 0.00001 0.43940 D81 0.00837 -0.00000 0.00000 -0.00000 -0.00000 0.00837 D82 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D83 -3.12118 0.00000 0.00000 0.00000 0.00000 -3.12118 D84 0.01010 -0.00000 0.00000 -0.00000 -0.00000 0.01010 D85 -2.95283 0.00000 0.00000 0.00000 0.00000 -2.95282 D86 0.18929 0.00000 0.00000 0.00000 0.00000 0.18929 D87 0.19950 0.00000 0.00000 0.00000 0.00000 0.19951 D88 -2.94156 0.00000 0.00000 0.00001 0.00001 -2.94156 D89 -3.13219 0.00000 0.00000 0.00000 0.00000 -3.13219 D90 0.02199 0.00000 0.00000 0.00000 0.00000 0.02199 D91 0.00888 0.00000 0.00000 0.00000 0.00000 0.00888 D92 -3.12012 0.00000 0.00000 0.00000 0.00000 -3.12012 D93 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D94 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D95 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D96 3.13567 0.00000 0.00000 -0.00000 -0.00000 3.13567 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D99 3.12443 0.00000 0.00000 -0.00000 -0.00000 3.12443 D100 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D101 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D104 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00091 0.00000 0.00000 0.00000 0.00000 0.00092 D110 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 0.00000 0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.184238D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695334 5.257301 7.294696 2 9 0 -1.100839 8.022721 3.891136 3 9 0 3.912777 9.708379 3.997433 4 8 0 3.114900 5.640131 4.848012 5 1 0 3.295265 5.419603 3.912532 6 7 0 5.250493 7.453913 0.932525 7 7 0 4.383841 6.031045 2.448307 8 7 0 4.972029 7.081491 3.069395 9 7 0 2.056602 7.510306 8.469254 10 7 0 -0.504668 9.396294 15.391841 11 6 0 4.574700 6.304180 1.169902 12 6 0 5.477660 7.916535 2.150251 13 6 0 4.954542 7.172627 4.519286 14 6 0 3.552137 6.930092 5.046552 15 6 0 2.440567 8.033169 4.940791 16 6 0 1.079871 7.561392 4.598085 17 6 0 0.133631 8.438852 4.214385 18 6 0 0.374079 9.858645 4.381766 19 6 0 1.662513 10.257987 4.341494 20 6 0 2.679086 9.399454 4.452151 21 6 0 3.098875 7.552764 6.298593 22 6 0 2.318476 6.883468 7.359217 23 6 0 1.041616 5.476927 8.864622 24 6 0 1.332589 6.725906 9.338963 25 6 0 0.939178 7.282746 10.647929 26 6 0 0.403082 6.470685 11.655017 27 6 0 0.027905 7.009347 12.875140 28 6 0 0.191186 8.379813 13.107571 29 6 0 0.732383 9.200527 12.112240 30 6 0 1.102049 8.651024 10.894637 31 6 0 -0.193656 8.942260 14.370979 32 1 0 4.213571 5.649965 0.389899 33 1 0 5.989125 8.831482 2.408577 34 1 0 0.850597 6.506711 4.674708 35 1 0 -0.454796 10.488613 4.699133 36 1 0 3.738326 8.328382 6.707341 37 1 0 0.478334 4.686867 9.339043 38 1 0 0.285239 5.404488 11.496218 39 1 0 -0.384995 6.373627 13.649979 40 1 0 0.859445 10.261568 12.294665 41 1 0 1.521748 9.280151 10.118944 42 1 0 5.338643 8.148600 4.802692 43 1 0 5.601560 6.395958 4.935101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200995 0.000000 3 F 5.966665 5.290471 0.000000 4 O 2.854467 4.936071 4.232108 0.000000 5 H 3.745017 5.109051 4.333836 0.977900 0.000000 6 N 7.611929 7.029675 4.033083 4.814728 4.103873 7 N 5.595912 6.010844 4.018020 2.742556 1.924270 8 N 5.649563 6.200072 2.980573 2.947869 2.506849 9 N 2.566347 5.584905 5.317339 4.210812 5.164208 10 N 9.356016 11.597773 12.224718 11.763603 12.729025 11 C 6.848343 6.524587 4.474555 4.012539 3.153006 12 C 6.916851 6.805777 3.011918 4.247655 3.755417 13 C 4.689756 6.146939 2.790635 2.416793 2.488864 14 C 3.361561 4.917216 2.991587 1.376442 1.906190 15 C 3.715062 3.693702 2.421499 2.487964 2.935737 16 C 3.599908 2.338396 3.604954 2.809813 3.156773 17 C 4.695689 1.342226 3.992582 4.137909 4.382112 18 C 5.603860 2.405560 3.562678 5.052262 5.334660 19 C 5.807697 3.582646 2.341823 4.867298 5.124436 20 C 5.119107 4.061768 1.350628 3.805148 4.063260 21 C 2.869024 4.863569 3.256448 2.400543 3.206592 22 C 1.742667 5.001720 4.671565 2.913130 3.869969 23 C 1.714717 5.983874 7.059624 4.523085 5.441086 24 C 2.543111 6.105909 6.639613 4.952189 5.916475 25 C 3.989784 7.096723 7.678222 6.408665 7.374824 26 C 4.706869 8.059060 9.024368 7.374218 8.331601 27 C 6.082051 9.111164 10.059358 8.708563 9.671156 28 C 6.767722 9.313405 9.930254 9.180102 10.146275 29 C 6.299606 8.504968 8.730573 8.433375 9.386105 30 C 4.982863 7.368616 7.522607 7.048313 8.000129 31 C 8.198842 10.559150 11.183031 10.608369 11.574144 32 H 7.360158 6.792024 5.438337 4.591509 3.647643 33 H 7.421965 7.288323 2.757650 4.939305 4.599965 34 H 3.023068 2.592369 4.481777 2.430650 2.781926 35 H 6.223072 2.674108 4.491863 6.022679 6.354254 36 H 3.735016 5.607313 3.046051 3.327531 4.058110 37 H 2.446598 6.580380 8.095911 5.294294 6.157842 38 H 4.434278 8.161717 9.376262 7.229187 8.159214 39 H 6.779645 9.923052 11.079849 9.500626 10.453342 40 H 7.123278 8.914844 8.858494 9.049718 9.981883 41 H 4.918316 6.873477 6.585841 6.600803 7.521220 42 H 5.276684 6.504899 2.261515 3.352537 3.523521 43 H 4.703491 6.975555 3.834494 2.600449 2.705164 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185744 6.622391 6.151592 0.000000 10 N 15.683319 14.239294 13.681930 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815120 15.415079 12 C 1.322301 2.200080 1.340816 7.197115 14.605398 13 C 3.609925 2.432666 1.452857 4.910635 12.367704 14 C 4.481520 2.872437 2.438886 3.779969 11.382654 15 C 4.929241 3.741296 3.288787 3.587599 10.943352 16 C 5.553554 4.228443 4.209049 3.992814 11.062675 17 C 6.158164 5.194310 5.153982 4.760664 11.236531 18 C 6.438898 5.870859 5.529562 5.005311 11.054759 19 C 5.688365 5.371855 4.760385 4.974280 11.293775 20 C 4.773367 4.274081 3.541548 4.482575 11.393555 21 C 5.782207 4.334913 3.762782 2.408299 9.953455 22 C 7.086925 5.395313 5.048083 1.301417 8.877357 23 C 9.194633 7.255799 7.183832 2.306760 7.768977 24 C 9.303127 7.567967 7.258062 1.376907 6.866135 25 C 10.630419 8.981440 8.587117 2.459074 5.390406 26 C 11.808300 10.040082 9.744807 3.736847 4.831879 27 C 13.042204 11.342403 10.981903 4.876310 3.509264 28 C 13.216868 11.692518 11.194065 5.074426 2.595252 29 C 12.184005 10.806034 10.209699 4.228682 3.510613 30 C 10.857547 9.432653 8.869870 2.845152 4.833406 31 C 14.575527 13.098808 12.564736 6.476459 1.159756 32 H 2.150321 2.100299 3.131170 8.566759 16.166478 33 H 2.149884 3.228152 2.129233 7.344525 14.527680 34 H 5.853222 4.203205 4.460225 4.106121 11.182279 35 H 7.479776 6.953311 6.611728 5.421369 10.748472 36 H 6.033228 4.881990 4.038739 2.569394 9.724401 37 H 10.054829 8.033806 8.076881 3.349518 7.731840 38 H 11.850970 9.952679 9.787221 4.090808 5.633325 39 H 13.952038 12.179352 11.880553 5.838951 3.490690 40 H 12.500497 11.281377 10.589233 4.861728 3.493136 41 H 10.081120 8.808345 8.150748 2.477882 5.650070 42 H 3.933008 3.307388 2.068199 4.962146 12.158581 43 H 4.154892 2.792874 2.084976 5.128229 12.475233 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057809 3.615145 1.517752 0.000000 15 C 4.665140 4.126095 2.690403 1.569572 0.000000 16 C 5.054389 5.045649 3.894922 2.590707 1.480376 17 C 5.792132 5.752575 4.993743 3.828191 2.452386 18 C 6.371460 5.898982 5.311708 4.372462 2.813404 19 C 5.845718 4.983903 4.515363 3.891359 2.431941 20 C 4.893591 3.915331 3.184488 2.685755 1.470508 21 C 5.480920 4.795800 2.598834 1.469957 1.583599 22 C 6.613149 6.179079 3.885572 2.621548 2.680579 23 C 8.507394 8.409100 6.088377 4.795004 4.887524 24 C 8.799017 8.383126 6.045444 4.836619 4.720220 25 C 10.198412 9.654535 7.327724 6.190908 5.948843 26 C 11.285732 10.871174 8.492772 7.334808 7.188430 27 C 12.577090 12.064248 9.701480 8.585644 8.356018 28 C 12.885316 12.174740 9.894721 8.853119 8.477981 29 C 11.953534 11.108894 8.921432 7.939133 7.463933 30 C 10.589497 9.805597 7.594238 6.569980 6.133649 31 C 14.281636 13.511556 11.255728 10.248157 9.833312 32 H 1.080193 3.135937 4.463113 4.874489 5.434504 33 H 3.149947 1.079563 2.877022 4.063632 4.431893 34 H 5.117971 5.456208 4.160524 2.759680 2.220107 35 H 7.433759 6.950282 6.347364 5.370222 3.804040 36 H 5.954842 4.895097 2.757270 2.179014 2.211793 37 H 9.280667 9.332886 7.031749 5.736357 5.864530 38 H 11.217920 10.982656 8.579411 7.389065 7.384377 39 H 13.429658 12.999809 10.607479 9.477849 9.305258 40 H 12.378384 11.390181 9.314929 8.419291 7.845073 41 H 9.912733 9.000487 6.897964 5.947640 5.404855 42 H 4.145196 2.666201 1.086451 2.176197 2.903660 43 H 3.903791 3.175358 1.093047 2.120814 3.559828 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412946 1.449705 0.000000 19 C 2.770728 2.379683 1.349503 0.000000 20 C 2.440749 2.731050 2.351354 1.335194 0.000000 21 C 2.639731 3.731186 4.051645 3.634778 2.644964 22 C 3.101221 4.133127 4.636548 4.574311 3.861510 23 C 4.748663 5.587677 6.304051 6.610805 6.126779 24 C 4.820563 5.534707 5.941936 6.128552 5.730781 25 C 6.057891 6.586044 6.798485 7.010449 6.774614 26 C 7.172724 7.701252 8.023671 8.331713 8.101800 27 C 8.361879 8.778572 8.965251 9.276245 9.148120 28 C 8.594819 8.893568 8.852122 9.084957 9.063421 29 C 7.698703 7.957057 7.766706 7.897332 7.906085 30 C 6.390176 6.753415 6.663766 6.770534 6.674789 31 C 9.951790 10.174328 10.047212 10.284312 10.336577 32 H 5.584126 6.249040 6.956270 6.584594 5.737178 33 H 5.523391 6.140188 6.039642 4.948803 3.931303 34 H 1.082031 2.111660 3.398286 3.852572 3.429412 35 H 3.306664 2.186949 1.088400 2.159650 3.326932 36 H 3.479169 4.384160 4.366711 3.691830 2.712022 37 H 5.576865 6.360686 7.164687 7.577279 7.136770 38 H 7.271032 7.890211 8.394214 8.754623 8.444473 39 H 9.246264 9.672877 9.930826 10.292154 10.155996 40 H 8.159465 8.315048 7.938003 7.993614 8.096873 41 H 5.799075 6.123599 5.879372 5.861306 5.784998 42 H 4.303930 5.246190 5.267669 4.263350 2.959858 43 H 4.681612 5.881420 6.294676 5.548309 4.218422 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367337 0.000000 25 C 4.863530 3.588525 2.540011 1.475884 0.000000 26 C 6.093396 4.721548 3.030112 2.508630 1.400381 27 C 7.278539 5.973940 4.411368 3.779826 2.421907 28 C 7.449889 6.309356 5.210815 4.270903 2.795154 29 C 6.489522 5.520478 4.950539 3.764978 2.421746 30 C 5.130020 4.135594 3.768222 2.485829 1.399849 31 C 8.828073 7.727499 6.622265 5.706386 4.230650 32 H 6.306811 7.326958 9.050535 9.462741 10.891043 33 H 5.012074 6.463534 8.798375 8.610867 9.787107 34 H 2.964116 3.082726 4.318833 4.694213 6.024072 35 H 4.879145 5.269170 6.686370 6.235442 6.899922 36 H 1.085153 2.128074 4.478494 3.909084 4.945384 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288636 4.841096 2.739096 2.738035 2.162194 39 H 8.220133 6.866030 5.073355 4.653928 3.404737 40 H 6.950219 6.156214 5.889921 4.632596 3.404626 41 H 4.479540 3.740984 4.033406 2.677372 2.146821 42 H 2.758496 4.154250 6.488571 6.216936 7.366939 43 H 3.075832 4.110067 6.089240 6.142230 7.427019 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787701 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920415 13.238163 13.615096 12.733359 11.359465 33 H 11.057753 12.182169 12.177379 11.042219 9.794349 34 H 6.994732 8.256909 8.663516 7.911226 6.583981 35 H 8.078615 8.898616 8.692880 7.617264 6.647162 36 H 6.249351 7.317706 7.317636 6.245739 4.958578 37 H 2.924278 4.254501 5.284137 5.303611 4.303885 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609850 9.729658 9.773474 8.703659 7.437268 43 H 8.496295 9.720396 9.999855 9.115142 7.800448 31 32 33 34 35 31 C 0.000000 32 H 15.024429 0.000000 33 H 13.466184 4.165298 0.000000 34 H 10.051867 5.513910 6.078188 0.000000 35 H 9.798164 7.985966 7.036820 4.190488 0.000000 36 H 8.635316 6.878216 4.878378 3.973545 5.126574 37 H 6.624223 9.745088 9.776400 5.020600 7.487305 38 H 4.583604 11.783140 11.263384 6.933074 8.520348 39 H 2.674758 14.053477 13.154451 9.060898 9.851681 40 H 2.675944 13.200019 11.229136 8.494867 7.711737 41 H 4.597454 10.727464 8.922361 6.146716 5.894188 42 H 11.080991 5.194392 2.573177 4.780662 6.249025 43 H 11.362393 4.810601 3.530625 4.759382 7.313340 36 37 38 39 40 36 H 0.000000 37 H 5.551039 0.000000 38 H 6.588347 2.281594 0.000000 39 H 8.308012 4.708998 2.455021 0.000000 40 H 6.575968 6.321253 4.955649 4.301348 0.000000 41 H 4.178292 4.774433 4.294951 4.954973 2.477011 42 H 2.494198 7.495644 8.824417 10.685740 8.980953 43 H 3.216635 6.968726 8.502620 10.573005 9.570464 41 42 43 41 H 0.000000 42 H 6.641659 0.000000 43 H 7.199699 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248764 0.0642523 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8928684451 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8587513257 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1874 1312. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1483. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2155 416. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 3 cycles NFock= 3 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 0.000001533 -0.000000131 0.000000042 2 9 -0.000000426 -0.000002344 -0.000000268 3 9 -0.000001361 0.000001035 0.000000092 4 8 0.000001475 0.000000509 0.000000066 5 1 0.000001479 0.000000674 0.000000198 6 7 0.000000346 0.000001776 0.000000129 7 7 0.000001056 0.000001345 0.000000134 8 7 0.000000464 0.000001605 0.000000013 9 7 0.000000156 -0.000000056 -0.000000249 10 7 -0.000001409 -0.000001452 -0.000000187 11 6 0.000000987 0.000001359 0.000000180 12 6 -0.000000026 0.000002000 0.000000105 13 6 0.000000436 0.000001781 0.000000102 14 6 0.000000431 0.000000722 0.000000182 15 6 -0.000000590 0.000000376 -0.000000052 16 6 0.000000274 -0.000000923 0.000000156 17 6 -0.000000127 -0.000001609 0.000000064 18 6 -0.000001606 -0.000001426 -0.000000339 19 6 -0.000001487 -0.000000102 -0.000000337 20 6 -0.000000952 -0.000000164 0.000000181 21 6 -0.000000025 0.000000584 0.000000050 22 6 0.000000444 0.000000163 0.000000056 23 6 0.000001256 -0.000000754 0.000000026 24 6 0.000000517 -0.000000444 0.000000036 25 6 0.000000038 -0.000000667 0.000000009 26 6 0.000000510 -0.000000978 0.000000058 27 6 0.000000168 -0.000001187 -0.000000085 28 6 -0.000000685 -0.000001058 -0.000000139 29 6 -0.000001169 -0.000000731 -0.000000103 30 6 -0.000000823 -0.000000435 -0.000000046 31 6 -0.000001172 -0.000001176 -0.000000069 32 1 0.000001460 0.000001087 0.000000130 33 1 -0.000000650 0.000002311 0.000000060 34 1 0.000000802 -0.000000726 0.000000052 35 1 -0.000001941 -0.000001730 -0.000000322 36 1 -0.000000500 0.000000980 -0.000000024 37 1 0.000001808 -0.000001023 0.000000091 38 1 0.000001260 -0.000001048 0.000000011 39 1 0.000000565 -0.000001391 -0.000000037 40 1 -0.000001889 -0.000000645 -0.000000134 41 1 -0.000001186 -0.000000287 -0.000000090 42 1 -0.000000281 0.000002011 0.000000089 43 1 0.000000841 0.000002171 0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002344 RMS 0.000000918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000425 RMS 0.000000115 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= 2.27D-11 DEPred=-7.18D-12 R=-3.16D+00 Trust test=-3.16D+00 RLast= 6.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-3.71611161D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.14245 0.85755 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001642 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 -0.00000 0.00000 -0.00000 3.29316 R2 3.24035 -0.00000 -0.00000 0.00000 -0.00000 3.24035 R3 2.53644 0.00000 0.00000 -0.00000 0.00000 2.53644 R4 2.55232 -0.00000 0.00000 -0.00000 0.00000 2.55232 R5 1.84796 -0.00000 -0.00000 0.00000 0.00000 1.84796 R6 2.60110 -0.00000 -0.00000 0.00000 -0.00000 2.60110 R7 2.55982 0.00000 0.00000 -0.00000 0.00000 2.55982 R8 2.49879 -0.00000 0.00000 -0.00000 0.00000 2.49879 R9 2.55997 -0.00000 -0.00000 0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 -0.00000 0.00000 0.00000 2.49655 R11 2.53378 0.00000 -0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 -0.00000 -0.00000 0.00000 -0.00000 2.45932 R14 2.60198 0.00000 0.00000 -0.00000 0.00000 2.60198 R15 2.19162 -0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 0.00000 0.00000 -0.00000 0.00000 2.04127 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 0.00000 0.00000 -0.00000 0.00000 2.86814 R19 2.05309 0.00000 -0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R21 2.96606 -0.00000 0.00000 -0.00000 0.00000 2.96606 R22 2.77782 -0.00000 -0.00000 0.00000 -0.00000 2.77782 R23 2.79751 -0.00000 -0.00000 0.00000 -0.00000 2.79750 R24 2.77886 -0.00000 -0.00000 0.00000 -0.00000 2.77886 R25 2.99257 0.00000 -0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 -0.00000 0.00000 0.00000 0.00000 2.54414 R27 2.04474 -0.00000 -0.00000 0.00000 -0.00000 2.04474 R28 2.73955 0.00000 -0.00000 -0.00000 -0.00000 2.73954 R29 2.55019 0.00000 0.00000 -0.00000 0.00000 2.55019 R30 2.05678 0.00000 0.00000 -0.00000 0.00000 2.05678 R31 2.52315 0.00000 0.00000 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0.00000 -0.00000 -0.00186 D109 0.00092 -0.00000 -0.00000 0.00000 -0.00000 0.00092 D110 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D111 -3.13895 -0.00000 -0.00000 0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 -0.00000 0.00000 0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.804764D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695319 5.257307 7.294694 2 9 0 -1.100830 8.022702 3.891091 3 9 0 3.912781 9.708380 3.997449 4 8 0 3.114900 5.640131 4.848019 5 1 0 3.295263 5.419605 3.912538 6 7 0 5.250494 7.453922 0.932534 7 7 0 4.383835 6.031054 2.448311 8 7 0 4.972029 7.081495 3.069402 9 7 0 2.056597 7.510308 8.469257 10 7 0 -0.504644 9.396287 15.391857 11 6 0 4.574696 6.304192 1.169908 12 6 0 5.477664 7.916540 2.150260 13 6 0 4.954541 7.172629 4.519293 14 6 0 3.552135 6.930093 5.046558 15 6 0 2.440562 8.033169 4.940790 16 6 0 1.079872 7.561387 4.598074 17 6 0 0.133634 8.438840 4.214353 18 6 0 0.374076 9.858635 4.381722 19 6 0 1.662510 10.257982 4.341465 20 6 0 2.679083 9.399452 4.452146 21 6 0 3.098867 7.552767 6.298595 22 6 0 2.318467 6.883472 7.359219 23 6 0 1.041604 5.476932 8.864622 24 6 0 1.332583 6.725909 9.338966 25 6 0 0.939177 7.282747 10.647934 26 6 0 0.403077 6.470685 11.655020 27 6 0 0.027906 7.009346 12.875146 28 6 0 0.191198 8.379810 13.107582 29 6 0 0.732399 9.200524 12.112253 30 6 0 1.102058 8.651023 10.894647 31 6 0 -0.193638 8.942254 14.370993 32 1 0 4.213564 5.649980 0.389903 33 1 0 5.989132 8.831484 2.408589 34 1 0 0.850599 6.506706 4.674706 35 1 0 -0.454806 10.488603 4.699068 36 1 0 3.738315 8.328388 6.707343 37 1 0 0.478321 4.686873 9.339042 38 1 0 0.285226 5.404490 11.496217 39 1 0 -0.384996 6.373626 13.649983 40 1 0 0.859468 10.261563 12.294682 41 1 0 1.521760 9.280150 10.118956 42 1 0 5.338643 8.148600 4.802702 43 1 0 5.601557 6.395957 4.935108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200997 0.000000 3 F 5.966658 5.290474 0.000000 4 O 2.854468 4.936065 4.232107 0.000000 5 H 3.745016 5.109032 4.333836 0.977900 0.000000 6 N 7.611929 7.029643 4.033083 4.814729 4.103876 7 N 5.595912 6.010809 4.018016 2.742556 1.924271 8 N 5.649564 6.200053 2.980570 2.947869 2.506851 9 N 2.566346 5.584934 5.317331 4.210812 5.164206 10 N 9.356016 11.597835 12.224712 11.763602 12.729025 11 C 6.848342 6.524546 4.474553 4.012540 3.153008 12 C 6.916852 6.805758 3.011919 4.247657 3.755420 13 C 4.689758 6.146932 2.790631 2.416792 2.488864 14 C 3.361561 4.917213 2.991584 1.376442 1.906190 15 C 3.715059 3.693702 2.421498 2.487965 2.935734 16 C 3.599905 2.338396 3.604956 2.809811 3.156762 17 C 4.695691 1.342226 3.992585 4.137904 4.382096 18 C 5.603866 2.405559 3.562678 5.052259 5.334647 19 C 5.807701 3.582647 2.341822 4.867297 5.124428 20 C 5.119105 4.061769 1.350628 3.805147 4.063255 21 C 2.869024 4.863575 3.256439 2.400542 3.206590 22 C 1.742667 5.001734 4.671557 2.913130 3.869967 23 C 1.714717 5.983893 7.059616 4.523085 5.441085 24 C 2.543111 6.105940 6.639606 4.952189 5.916474 25 C 3.989784 7.096766 7.678214 6.408664 7.374823 26 C 4.706869 8.059099 9.024360 7.374216 8.331599 27 C 6.082051 9.111211 10.059350 8.708561 9.671155 28 C 6.767722 9.313461 9.930247 9.180101 10.146274 29 C 6.299607 8.505027 8.730566 8.433374 9.386104 30 C 4.982863 7.368670 7.522599 7.048313 8.000129 31 C 8.198842 10.559210 11.183025 10.608369 11.574143 32 H 7.360156 6.791974 5.438334 4.591509 3.647644 33 H 7.421967 7.288312 2.757654 4.939307 4.599968 34 H 3.023060 2.592368 4.481780 2.430648 2.781919 35 H 6.223084 2.674106 4.491863 6.022679 6.354242 36 H 3.735017 5.607320 3.046037 3.327530 4.058109 37 H 2.446598 6.580398 8.095904 5.294294 6.157842 38 H 4.434278 8.161748 9.376254 7.229186 8.159212 39 H 6.779644 9.923096 11.079841 9.500624 10.453340 40 H 7.123279 8.914909 8.858487 9.049718 9.981883 41 H 4.918317 6.873533 6.585834 6.600804 7.521220 42 H 5.276685 6.504898 2.261511 3.352536 3.523522 43 H 4.703495 6.975547 3.834490 2.600446 2.705162 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185741 6.622388 6.151590 0.000000 10 N 15.683317 14.239291 13.681926 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815116 15.415076 12 C 1.322301 2.200080 1.340816 7.197113 14.605394 13 C 3.609925 2.432666 1.452858 4.910633 12.367700 14 C 4.481519 2.872435 2.438886 3.779968 11.382653 15 C 4.929235 3.741287 3.288784 3.587603 10.943360 16 C 5.553542 4.228424 4.209040 3.992826 11.062698 17 C 6.158137 5.194280 5.153965 4.760690 11.236579 18 C 6.438866 5.870828 5.529544 5.005343 11.054818 19 C 5.688338 5.371831 4.760371 4.974302 11.293814 20 C 4.773354 4.274066 3.541540 4.482581 11.393568 21 C 5.782204 4.334909 3.762780 2.408299 9.953455 22 C 7.086923 5.395310 5.048082 1.301417 8.877357 23 C 9.194633 7.255798 7.183832 2.306760 7.768977 24 C 9.303125 7.567964 7.258060 1.376907 6.866135 25 C 10.630417 8.981438 8.587115 2.459074 5.390406 26 C 11.808298 10.040079 9.744806 3.736847 4.831879 27 C 13.042202 11.342400 10.981901 4.876310 3.509264 28 C 13.216866 11.692515 11.194062 5.074426 2.595252 29 C 12.184003 10.806030 10.209696 4.228681 3.510613 30 C 10.857544 9.432650 8.869867 2.845152 4.833406 31 C 14.575524 13.098805 12.564732 6.476458 1.159756 32 H 2.150321 2.100299 3.131170 8.566755 16.166476 33 H 2.149884 3.228152 2.129233 7.344524 14.527676 34 H 5.853217 4.203193 4.460220 4.106126 11.182294 35 H 7.479740 6.953280 6.611711 5.421412 10.748552 36 H 6.033224 4.881986 4.038738 2.569392 9.724397 37 H 10.054829 8.033806 8.076881 3.349518 7.731841 38 H 11.850969 9.952677 9.787220 4.090808 5.633324 39 H 13.952036 12.179350 11.880551 5.838951 3.490690 40 H 12.500494 11.281373 10.589229 4.861727 3.493136 41 H 10.081117 8.808342 8.150745 2.477881 5.650070 42 H 3.933008 3.307388 2.068199 4.962144 12.158574 43 H 4.154892 2.792876 2.084976 5.128229 12.475227 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057807 3.615145 1.517752 0.000000 15 C 4.665130 4.126093 2.690405 1.569573 0.000000 16 C 5.054370 5.045642 3.894919 2.590706 1.480375 17 C 5.792097 5.752558 4.993738 3.828189 2.452386 18 C 6.371422 5.898962 5.311705 4.372462 2.813405 19 C 5.845688 4.983887 4.515362 3.891361 2.431943 20 C 4.893575 3.915324 3.184487 2.685755 1.470508 21 C 5.480916 4.795798 2.598835 1.469957 1.583599 22 C 6.613146 6.179078 3.885573 2.621548 2.680580 23 C 8.507393 8.409100 6.088378 4.795004 4.887524 24 C 8.799014 8.383125 6.045443 4.836618 4.720223 25 C 10.198409 9.654534 7.327722 6.190908 5.948848 26 C 11.285730 10.871172 8.492770 7.334807 7.188434 27 C 12.577087 12.064245 9.701477 8.585643 8.356023 28 C 12.885314 12.174738 9.894717 8.853118 8.477989 29 C 11.953531 11.108891 8.921428 7.939132 7.463941 30 C 10.589494 9.805594 7.594235 6.569979 6.133657 31 C 14.281633 13.511553 11.255723 10.248156 9.833320 32 H 1.080193 3.135937 4.463113 4.874486 5.434492 33 H 3.149947 1.079563 2.877021 4.063634 4.431895 34 H 5.117960 5.456206 4.160522 2.759679 2.220107 35 H 7.433717 6.950260 6.347364 5.370225 3.804042 36 H 5.954838 4.895095 2.757271 2.179014 2.211793 37 H 9.280666 9.332886 7.031750 5.736357 5.864530 38 H 11.217918 10.982655 8.579410 7.389064 7.384379 39 H 13.429655 12.999807 10.607476 9.477847 9.305263 40 H 12.378380 11.390178 9.314923 8.419291 7.845083 41 H 9.912730 9.000484 6.897960 5.947640 5.404865 42 H 4.145196 2.666201 1.086451 2.176197 2.903665 43 H 3.903792 3.175358 1.093047 2.120814 3.559830 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449705 0.000000 19 C 2.770730 2.379685 1.349504 0.000000 20 C 2.440749 2.731050 2.351354 1.335195 0.000000 21 C 2.639732 3.731192 4.051656 3.634786 2.644964 22 C 3.101226 4.133140 4.636566 4.574324 3.861512 23 C 4.748668 5.587693 6.304071 6.610818 6.126781 24 C 4.820575 5.534733 5.941968 6.128573 5.730786 25 C 6.057907 6.586078 6.798526 7.010477 6.774622 26 C 7.172737 7.701283 8.023709 8.331739 8.101806 27 C 8.361895 8.778608 8.965296 9.276274 9.148129 28 C 8.594840 8.893612 8.852175 9.084993 9.063433 29 C 7.698727 7.957105 7.766764 7.897371 7.906098 30 C 6.390198 6.753458 6.663819 6.770570 6.674801 31 C 9.951812 10.174374 10.047268 10.284350 10.336589 32 H 5.584103 6.248998 6.956225 6.584558 5.737159 33 H 5.523389 6.140179 6.039631 4.948794 3.931302 34 H 1.082030 2.111659 3.398285 3.852574 3.429412 35 H 3.306665 2.186948 1.088400 2.159651 3.326932 36 H 3.479171 4.384168 4.366724 3.691839 2.712022 37 H 5.576869 6.360700 7.164706 7.577291 7.136772 38 H 7.271041 7.890235 8.394245 8.754643 8.444478 39 H 9.246279 9.672911 9.930869 10.292182 10.156004 40 H 8.159491 8.315099 7.938066 7.993656 8.096888 41 H 5.799099 6.123646 5.879429 5.861345 5.785012 42 H 4.303932 5.246191 5.267673 4.263355 2.959862 43 H 4.681608 5.881415 6.294675 5.548310 4.218423 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367337 0.000000 25 C 4.863530 3.588525 2.540011 1.475884 0.000000 26 C 6.093396 4.721548 3.030112 2.508630 1.400381 27 C 7.278539 5.973940 4.411368 3.779826 2.421907 28 C 7.449889 6.309356 5.210815 4.270903 2.795154 29 C 6.489522 5.520478 4.950540 3.764978 2.421746 30 C 5.130020 4.135594 3.768223 2.485830 1.399849 31 C 8.828073 7.727499 6.622265 5.706386 4.230650 32 H 6.306805 7.326955 9.050533 9.462738 10.891040 33 H 5.012075 6.463534 8.798376 8.610867 9.787106 34 H 2.964114 3.082726 4.318833 4.694218 6.024081 35 H 4.879160 5.269195 6.686399 6.235485 6.899979 36 H 1.085153 2.128073 4.478494 3.909083 4.945382 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288636 4.841096 2.739096 2.738035 2.162194 39 H 8.220133 6.866030 5.073354 4.653928 3.404737 40 H 6.950219 6.156214 5.889921 4.632596 3.404626 41 H 4.479540 3.740984 4.033406 2.677372 2.146821 42 H 2.758498 4.154250 6.488571 6.216933 7.366936 43 H 3.075836 4.110069 6.089242 6.142229 7.427017 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920413 13.238161 13.615093 12.733357 11.359462 33 H 11.057751 12.182167 12.177376 11.042216 9.794347 34 H 6.994738 8.256917 8.663529 7.911241 6.583995 35 H 8.078669 8.898679 8.692953 7.617343 6.647234 36 H 6.249350 7.317704 7.317632 6.245735 4.958574 37 H 2.924278 4.254501 5.284138 5.303611 4.303886 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609847 9.729654 9.773468 8.703652 7.437262 43 H 8.496293 9.720393 9.999850 9.115137 7.800444 31 32 33 34 35 31 C 0.000000 32 H 15.024427 0.000000 33 H 13.466181 4.165298 0.000000 34 H 10.051882 5.513896 6.078190 0.000000 35 H 9.798241 7.985916 7.036808 4.190487 0.000000 36 H 8.635312 6.878211 4.878377 3.973543 5.126593 37 H 6.624223 9.745087 9.776401 5.020599 7.487333 38 H 4.583604 11.783137 11.263384 6.933076 8.520392 39 H 2.674758 14.053475 13.154449 9.060906 9.851740 40 H 2.675944 13.200016 11.229132 8.494885 7.711823 41 H 4.597454 10.727461 8.922358 6.146732 5.894264 42 H 11.080984 5.194392 2.573178 4.780663 6.249033 43 H 11.362388 4.810602 3.530623 4.759378 7.313344 36 37 38 39 40 36 H 0.000000 37 H 5.551039 0.000000 38 H 6.588347 2.281592 0.000000 39 H 8.308011 4.708998 2.455021 0.000000 40 H 6.575962 6.321254 4.955649 4.301348 0.000000 41 H 4.178286 4.774434 4.294951 4.954973 2.477011 42 H 2.494199 7.495643 8.824415 10.685736 8.980945 43 H 3.216641 6.968727 8.502620 10.573002 9.570457 41 42 43 41 H 0.000000 42 H 6.641653 0.000000 43 H 7.199694 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248762 0.0642522 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8926675508 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8585504330 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000001 -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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 586. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1224 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 586. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2216 201. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001544 -0.000000323 0.000000096 2 9 -0.000000190 -0.000002263 -0.000000101 3 9 -0.000001281 0.000001014 -0.000000098 4 8 0.000001359 0.000000486 0.000000102 5 1 0.000001515 0.000000645 0.000000142 6 7 0.000000276 0.000001805 0.000000128 7 7 0.000001180 0.000001250 0.000000146 8 7 0.000000443 0.000001661 0.000000055 9 7 -0.000000026 -0.000000004 -0.000000009 10 7 -0.000001488 -0.000001393 -0.000000167 11 6 0.000001042 0.000001350 0.000000170 12 6 -0.000000083 0.000002013 0.000000094 13 6 0.000000408 0.000001736 0.000000073 14 6 0.000000477 0.000000801 0.000000057 15 6 -0.000000268 0.000000069 -0.000000015 16 6 0.000000091 -0.000000859 -0.000000075 17 6 -0.000000494 -0.000001517 -0.000000089 18 6 -0.000001466 -0.000001269 -0.000000117 19 6 -0.000001646 -0.000000360 -0.000000116 20 6 -0.000001074 0.000000256 -0.000000052 21 6 0.000000029 0.000000598 0.000000039 22 6 0.000000428 0.000000135 0.000000085 23 6 0.000001322 -0.000000658 0.000000065 24 6 0.000000533 -0.000000445 -0.000000063 25 6 0.000000081 -0.000000672 -0.000000018 26 6 0.000000597 -0.000000966 0.000000018 27 6 0.000000201 -0.000001140 -0.000000041 28 6 -0.000000735 -0.000001030 -0.000000086 29 6 -0.000001262 -0.000000727 -0.000000097 30 6 -0.000000842 -0.000000505 -0.000000072 31 6 -0.000001101 -0.000001271 -0.000000183 32 1 0.000001485 0.000001070 0.000000141 33 1 -0.000000674 0.000002333 0.000000065 34 1 0.000000806 -0.000000908 -0.000000008 35 1 -0.000001853 -0.000001818 -0.000000164 36 1 -0.000000455 0.000001051 0.000000025 37 1 0.000001840 -0.000001001 0.000000060 38 1 0.000001311 -0.000001047 0.000000038 39 1 0.000000594 -0.000001395 -0.000000033 40 1 -0.000001951 -0.000000637 -0.000000163 41 1 -0.000001223 -0.000000284 -0.000000094 42 1 -0.000000287 0.000002035 0.000000095 43 1 0.000000841 0.000002184 0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002333 RMS 0.000000918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000038 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= -1.27D-11 DEPred=-5.80D-11 R= 2.19D-01 Trust test= 2.19D-01 RLast= 5.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-4.06284610D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78748 0.21252 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000890 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 -0.00000 -0.00000 3.29316 R2 3.24035 -0.00000 0.00000 -0.00000 -0.00000 3.24035 R3 2.53644 -0.00000 -0.00000 0.00000 0.00000 2.53644 R4 2.55232 0.00000 -0.00000 0.00000 0.00000 2.55232 R5 1.84796 -0.00000 -0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 0.00000 0.00000 -0.00000 0.00000 2.60110 R7 2.55982 0.00000 -0.00000 0.00000 0.00000 2.55982 R8 2.49879 -0.00000 -0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 -0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 -0.00000 -0.00000 0.00000 0.00000 2.74550 R13 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 -0.00000 -0.00000 0.00000 0.00000 2.60198 R15 2.19162 0.00000 0.00000 0.00000 0.00000 2.19162 R16 2.04127 0.00000 -0.00000 0.00000 0.00000 2.04127 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 0.00000 -0.00000 0.00000 0.00000 2.86814 R19 2.05309 0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R21 2.96606 0.00000 -0.00000 0.00000 0.00000 2.96606 R22 2.77782 0.00000 0.00000 -0.00000 -0.00000 2.77782 R23 2.79750 -0.00000 0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 0.00000 0.00000 -0.00000 0.00000 2.77886 R25 2.99257 -0.00000 0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 0.00000 -0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 -0.00000 0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 0.00000 0.00000 -0.00000 0.00000 2.73954 R29 2.55019 0.00000 -0.00000 0.00000 0.00000 2.55019 R30 2.05678 0.00000 -0.00000 0.00000 0.00000 2.05678 R31 2.52315 0.00000 -0.00000 0.00000 0.00000 2.52315 R32 2.79137 0.00000 -0.00000 0.00000 0.00000 2.79137 R33 2.05064 0.00000 0.00000 0.00000 0.00000 2.05064 R34 2.58389 -0.00000 -0.00000 0.00000 0.00000 2.58389 R35 2.04104 -0.00000 -0.00000 -0.00000 -0.00000 2.04104 R36 2.78902 0.00000 -0.00000 0.00000 0.00000 2.78902 R37 2.64634 0.00000 -0.00000 0.00000 0.00000 2.64634 R38 2.64533 0.00000 -0.00000 0.00000 0.00000 2.64533 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 -0.00000 0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R44 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.55370 -0.00000 -0.00000 -0.00000 -0.00000 1.55370 A2 1.86579 -0.00000 0.00000 -0.00000 0.00000 1.86579 A3 1.79392 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0.00000 0.00000 -0.00000 -0.00000 0.00091 D110 3.14149 -0.00000 -0.00000 0.00000 0.00000 3.14149 D111 -3.13895 0.00000 0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 -0.00000 -0.00000 0.00000 0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.137588D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695332 5.257302 7.294698 2 9 0 -1.100831 8.022710 3.891113 3 9 0 3.912784 9.708378 3.997447 4 8 0 3.114901 5.640130 4.848017 5 1 0 3.295261 5.419605 3.912535 6 7 0 5.250487 7.453922 0.932529 7 7 0 4.383830 6.031054 2.448307 8 7 0 4.972026 7.081494 3.069397 9 7 0 2.056601 7.510307 8.469257 10 7 0 -0.504663 9.396291 15.391847 11 6 0 4.574688 6.304192 1.169903 12 6 0 5.477660 7.916538 2.150255 13 6 0 4.954542 7.172626 4.519288 14 6 0 3.552138 6.930091 5.046556 15 6 0 2.440566 8.033169 4.940794 16 6 0 1.079874 7.561389 4.598084 17 6 0 0.133636 8.438844 4.214368 18 6 0 0.374081 9.858639 4.381737 19 6 0 1.662515 10.257984 4.341475 20 6 0 2.679088 9.399452 4.452150 21 6 0 3.098875 7.552764 6.298596 22 6 0 2.318475 6.883469 7.359220 23 6 0 1.041614 5.476929 8.864624 24 6 0 1.332588 6.725907 9.338966 25 6 0 0.939178 7.282746 10.647932 26 6 0 0.403081 6.470685 11.655019 27 6 0 0.027905 7.009347 12.875143 28 6 0 0.191189 8.379812 13.107576 29 6 0 0.732387 9.200526 12.112246 30 6 0 1.102051 8.651024 10.894641 31 6 0 -0.193651 8.942258 14.370985 32 1 0 4.213553 5.649982 0.389898 33 1 0 5.989131 8.831481 2.408583 34 1 0 0.850599 6.506709 4.674715 35 1 0 -0.454798 10.488609 4.699089 36 1 0 3.738326 8.328383 6.707343 37 1 0 0.478331 4.686869 9.339045 38 1 0 0.285236 5.404488 11.496219 39 1 0 -0.384995 6.373626 13.649982 40 1 0 0.859451 10.261567 12.294672 41 1 0 1.521751 9.280151 10.118950 42 1 0 5.338647 8.148596 4.802698 43 1 0 5.601559 6.395953 4.935100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201000 0.000000 3 F 5.966660 5.290474 0.000000 4 O 2.854466 4.936066 4.232107 0.000000 5 H 3.745015 5.109034 4.333834 0.977900 0.000000 6 N 7.611929 7.029650 4.033081 4.814729 4.103876 7 N 5.595910 6.010814 4.018013 2.742555 1.924270 8 N 5.649563 6.200056 2.980569 2.947869 2.506851 9 N 2.566347 5.584921 5.317331 4.210812 5.164206 10 N 9.356016 11.597803 12.224712 11.763602 12.729024 11 C 6.848341 6.524553 4.474550 4.012540 3.153008 12 C 6.916852 6.805763 3.011917 4.247657 3.755420 13 C 4.689756 6.146933 2.790630 2.416792 2.488865 14 C 3.361560 4.917213 2.991584 1.376442 1.906190 15 C 3.715061 3.693702 2.421498 2.487965 2.935735 16 C 3.599908 2.338396 3.604956 2.809811 3.156764 17 C 4.695694 1.342226 3.992585 4.137905 4.382098 18 C 5.603869 2.405559 3.562678 5.052260 5.334648 19 C 5.807704 3.582647 2.341822 4.867298 5.124428 20 C 5.119107 4.061769 1.350629 3.805147 4.063255 21 C 2.869023 4.863574 3.256440 2.400543 3.206591 22 C 1.742667 5.001729 4.671558 2.913130 3.869967 23 C 1.714717 5.983886 7.059617 4.523084 5.441084 24 C 2.543111 6.105926 6.639606 4.952189 5.916474 25 C 3.989784 7.096745 7.678215 6.408664 7.374822 26 C 4.706869 8.059080 9.024361 7.374217 8.331599 27 C 6.082051 9.111188 10.059351 8.708562 9.671155 28 C 6.767722 9.313433 9.930247 9.180101 10.146273 29 C 6.299607 8.504997 8.730567 8.433375 9.386104 30 C 4.982863 7.368642 7.522600 7.048313 8.000128 31 C 8.198841 10.559179 11.183025 10.608369 11.574142 32 H 7.360156 6.791981 5.438331 4.591509 3.647644 33 H 7.421966 7.288317 2.757653 4.939307 4.599968 34 H 3.023061 2.592368 4.481780 2.430649 2.781921 35 H 6.223087 2.674106 4.491863 6.022680 6.354243 36 H 3.735016 5.607319 3.046040 3.327530 4.058109 37 H 2.446598 6.580391 8.095905 5.294293 6.157840 38 H 4.434278 8.161734 9.376255 7.229186 8.159212 39 H 6.779644 9.923075 11.079842 9.500625 10.453339 40 H 7.123279 8.914875 8.858488 9.049718 9.981883 41 H 4.918317 6.873503 6.585834 6.600804 7.521219 42 H 5.276683 6.504899 2.261511 3.352536 3.523522 43 H 4.703492 6.975548 3.834490 2.600446 2.705163 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185741 6.622388 6.151591 0.000000 10 N 15.683317 14.239291 13.681929 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815116 15.415076 12 C 1.322301 2.200080 1.340816 7.197114 14.605397 13 C 3.609925 2.432666 1.452858 4.910635 12.367705 14 C 4.481519 2.872434 2.438886 3.779968 11.382654 15 C 4.929237 3.741287 3.288784 3.587599 10.943353 16 C 5.553545 4.228427 4.209042 3.992817 11.062682 17 C 6.158142 5.194283 5.153968 4.760678 11.236555 18 C 6.438870 5.870830 5.529546 5.005333 11.054794 19 C 5.688341 5.371832 4.760371 4.974296 11.293799 20 C 4.773355 4.274066 3.541540 4.482578 11.393561 21 C 5.782204 4.334909 3.762780 2.408299 9.953456 22 C 7.086923 5.395310 5.048082 1.301417 8.877357 23 C 9.194632 7.255797 7.183831 2.306760 7.768977 24 C 9.303125 7.567964 7.258061 1.376907 6.866135 25 C 10.630417 8.981437 8.587116 2.459074 5.390405 26 C 11.808298 10.040079 9.744807 3.736847 4.831879 27 C 13.042202 11.342400 10.981903 4.876310 3.509264 28 C 13.216866 11.692515 11.194064 5.074427 2.595252 29 C 12.184003 10.806031 10.209698 4.228682 3.510613 30 C 10.857544 9.432650 8.869869 2.845152 4.833406 31 C 14.575524 13.098805 12.564735 6.476459 1.159756 32 H 2.150321 2.100299 3.131170 8.566755 16.166473 33 H 2.149884 3.228152 2.129233 7.344525 14.527680 34 H 5.853220 4.203196 4.460223 4.106117 11.182277 35 H 7.479745 6.953282 6.611713 5.421399 10.748521 36 H 6.033225 4.881986 4.038738 2.569394 9.724401 37 H 10.054828 8.033805 8.076881 3.349518 7.731840 38 H 11.850969 9.952677 9.787220 4.090808 5.633324 39 H 13.952036 12.179350 11.880552 5.838951 3.490690 40 H 12.500495 11.281374 10.589232 4.861728 3.493136 41 H 10.081117 8.808342 8.150747 2.477882 5.650069 42 H 3.933008 3.307388 2.068199 4.962146 12.158581 43 H 4.154892 2.792876 2.084976 5.128233 12.475236 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057807 3.615146 1.517752 0.000000 15 C 4.665131 4.126094 2.690405 1.569573 0.000000 16 C 5.054374 5.045644 3.894920 2.590706 1.480375 17 C 5.792102 5.752562 4.993739 3.828189 2.452386 18 C 6.371426 5.898965 5.311705 4.372462 2.813405 19 C 5.845690 4.983889 4.515362 3.891361 2.431943 20 C 4.893576 3.915325 3.184487 2.685755 1.470508 21 C 5.480916 4.795799 2.598835 1.469957 1.583599 22 C 6.613146 6.179078 3.885573 2.621548 2.680579 23 C 8.507392 8.409100 6.088378 4.795003 4.887523 24 C 8.799014 8.383126 6.045445 4.836618 4.720219 25 C 10.198409 9.654535 7.327725 6.190908 5.948843 26 C 11.285729 10.871173 8.492772 7.334807 7.188430 27 C 12.577087 12.064247 9.701480 8.585643 8.356018 28 C 12.885313 12.174740 9.894721 8.853118 8.477983 29 C 11.953530 11.108893 8.921433 7.939133 7.463935 30 C 10.589493 9.805596 7.594239 6.569980 6.133651 31 C 14.281632 13.511555 11.255728 10.248157 9.833313 32 H 1.080193 3.135937 4.463113 4.874486 5.434493 33 H 3.149947 1.079563 2.877021 4.063634 4.431896 34 H 5.117964 5.456209 4.160523 2.759679 2.220107 35 H 7.433722 6.950264 6.347364 5.370225 3.804042 36 H 5.954838 4.895095 2.757271 2.179014 2.211793 37 H 9.280665 9.332886 7.031749 5.736357 5.864529 38 H 11.217917 10.982655 8.579411 7.389064 7.384376 39 H 13.429655 12.999809 10.607479 9.477848 9.305258 40 H 12.378379 11.390181 9.314930 8.419292 7.845075 41 H 9.912729 9.000486 6.897965 5.947641 5.404858 42 H 4.145197 2.666201 1.086451 2.176198 2.903664 43 H 3.903792 3.175357 1.093047 2.120814 3.559829 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449705 0.000000 19 C 2.770730 2.379685 1.349504 0.000000 20 C 2.440749 2.731050 2.351354 1.335195 0.000000 21 C 2.639731 3.731191 4.051655 3.634786 2.644965 22 C 3.101223 4.133136 4.636562 4.574322 3.861511 23 C 4.748664 5.587688 6.304067 6.610816 6.126780 24 C 4.820566 5.534722 5.941958 6.128568 5.730783 25 C 6.057896 6.586062 6.798511 7.010468 6.774618 26 C 7.172728 7.701269 8.023696 8.331731 8.101803 27 C 8.361883 8.778591 8.965280 9.276265 9.148124 28 C 8.594826 8.893590 8.852154 9.084980 9.063426 29 C 7.698711 7.957081 7.766740 7.897356 7.906091 30 C 6.390183 6.753436 6.663797 6.770556 6.674794 31 C 9.951797 10.174351 10.047245 10.284336 10.336582 32 H 5.584107 6.249004 6.956229 6.584561 5.737160 33 H 5.523392 6.140183 6.039634 4.948796 3.931303 34 H 1.082030 2.111659 3.398285 3.852574 3.429412 35 H 3.306665 2.186948 1.088400 2.159651 3.326932 36 H 3.479170 4.384167 4.366723 3.691840 2.712023 37 H 5.576866 6.360695 7.164703 7.577290 7.136771 38 H 7.271035 7.890225 8.394236 8.754638 8.444475 39 H 9.246268 9.672896 9.930854 10.292173 10.155999 40 H 8.159474 8.315073 7.938039 7.993639 8.096880 41 H 5.799083 6.123622 5.879405 5.861330 5.785004 42 H 4.303932 5.246191 5.267672 4.263354 2.959861 43 H 4.681609 5.881415 6.294675 5.548310 4.218422 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367337 0.000000 25 C 4.863530 3.588525 2.540011 1.475884 0.000000 26 C 6.093396 4.721548 3.030112 2.508630 1.400381 27 C 7.278539 5.973940 4.411368 3.779826 2.421907 28 C 7.449889 6.309356 5.210815 4.270903 2.795154 29 C 6.489523 5.520478 4.950539 3.764978 2.421746 30 C 5.130021 4.135594 3.768223 2.485830 1.399849 31 C 8.828074 7.727499 6.622265 5.706385 4.230650 32 H 6.306806 7.326954 9.050532 9.462737 10.891038 33 H 5.012075 6.463534 8.798376 8.610868 9.787108 34 H 2.964112 3.082722 4.318827 4.694209 6.024068 35 H 4.879159 5.269191 6.686394 6.235474 6.899961 36 H 1.085153 2.128074 4.478494 3.909085 4.945385 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288636 4.841095 2.739096 2.738035 2.162194 39 H 8.220133 6.866030 5.073354 4.653928 3.404737 40 H 6.950220 6.156215 5.889921 4.632596 3.404626 41 H 4.479541 3.740984 4.033406 2.677372 2.146821 42 H 2.758497 4.154250 6.488571 6.216935 7.366939 43 H 3.075835 4.110070 6.089242 6.142232 7.427022 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721374 32 H 11.920411 13.238159 13.615091 12.733354 11.359460 33 H 11.057753 12.182170 12.177380 11.042220 9.794350 34 H 6.994727 8.256905 8.663514 7.911225 6.583980 35 H 8.078653 8.898658 8.692926 7.617313 6.647207 36 H 6.249352 7.317707 7.317636 6.245740 4.958579 37 H 2.924278 4.254501 5.284137 5.303611 4.303885 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609850 9.729658 9.773473 8.703659 7.437268 43 H 8.496298 9.720399 9.999858 9.115146 7.800452 31 32 33 34 35 31 C 0.000000 32 H 15.024424 0.000000 33 H 13.466185 4.165298 0.000000 34 H 10.051865 5.513900 6.078193 0.000000 35 H 9.798212 7.985921 7.036811 4.190487 0.000000 36 H 8.635316 6.878211 4.878378 3.973542 5.126592 37 H 6.624222 9.745085 9.776401 5.020594 7.487329 38 H 4.583604 11.783137 11.263384 6.933068 8.520382 39 H 2.674757 14.053473 13.154451 9.060894 9.851722 40 H 2.675944 13.200013 11.229137 8.494867 7.711788 41 H 4.597454 10.727459 8.922362 6.146716 5.894235 42 H 11.080990 5.194392 2.573178 4.780663 6.249032 43 H 11.362397 4.810602 3.530623 4.759379 7.313343 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588347 2.281593 0.000000 39 H 8.308013 4.708998 2.455021 0.000000 40 H 6.575968 6.321253 4.955649 4.301348 0.000000 41 H 4.178292 4.774434 4.294951 4.954973 2.477011 42 H 2.494199 7.495643 8.824416 10.685740 8.980953 43 H 3.216640 6.968727 8.502622 10.573008 9.570468 41 42 43 41 H 0.000000 42 H 6.641660 0.000000 43 H 7.199703 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248766 0.0642522 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8930068905 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8588897654 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000005 -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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2636 646. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1805 1312. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 3 cycles NFock= 3 Conv=0.47D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001481 -0.000000216 0.000000058 2 9 -0.000000244 -0.000002297 -0.000000181 3 9 -0.000001347 0.000001058 0.000000051 4 8 0.000001374 0.000000565 0.000000123 5 1 0.000001532 0.000000631 0.000000121 6 7 0.000000293 0.000001795 0.000000092 7 7 0.000001149 0.000001291 0.000000142 8 7 0.000000477 0.000001667 0.000000109 9 7 0.000000122 -0.000000059 -0.000000033 10 7 -0.000001414 -0.000001432 -0.000000184 11 6 0.000001065 0.000001373 0.000000154 12 6 -0.000000089 0.000001949 0.000000062 13 6 0.000000346 0.000001739 0.000000108 14 6 0.000000471 0.000000803 0.000000126 15 6 -0.000000319 0.000000184 -0.000000005 16 6 0.000000144 -0.000000811 0.000000037 17 6 -0.000000377 -0.000001502 -0.000000092 18 6 -0.000001468 -0.000001302 -0.000000227 19 6 -0.000001577 -0.000000437 -0.000000138 20 6 -0.000001094 0.000000147 -0.000000058 21 6 0.000000027 0.000000618 0.000000075 22 6 0.000000447 0.000000134 -0.000000026 23 6 0.000001328 -0.000000680 0.000000049 24 6 0.000000436 -0.000000442 0.000000057 25 6 0.000000066 -0.000000644 -0.000000022 26 6 0.000000551 -0.000000950 -0.000000017 27 6 0.000000185 -0.000001209 -0.000000074 28 6 -0.000000687 -0.000001059 -0.000000136 29 6 -0.000001176 -0.000000718 -0.000000145 30 6 -0.000000813 -0.000000537 -0.000000076 31 6 -0.000001200 -0.000001168 -0.000000006 32 1 0.000001491 0.000001082 0.000000146 33 1 -0.000000675 0.000002333 0.000000065 34 1 0.000000782 -0.000000935 -0.000000001 35 1 -0.000001868 -0.000001790 -0.000000247 36 1 -0.000000512 0.000001016 0.000000005 37 1 0.000001828 -0.000001014 0.000000078 38 1 0.000001264 -0.000001042 0.000000020 39 1 0.000000565 -0.000001394 -0.000000023 40 1 -0.000001906 -0.000000627 -0.000000133 41 1 -0.000001205 -0.000000289 -0.000000092 42 1 -0.000000301 0.000001993 0.000000064 43 1 0.000000849 0.000002176 0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002333 RMS 0.000000914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000061 Search for a local minimum. Step number 164 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= 1.77D-11 DEPred=-6.14D-12 R=-2.89D+00 Trust test=-2.89D+00 RLast= 2.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-1.11785267D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99651192D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006179 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 0.00000 -0.00000 -0.00000 3.29316 R2 3.24035 0.00000 0.00000 0.00000 0.00000 3.24035 R3 2.53644 0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 -0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 -0.00000 0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 -0.00000 0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 -0.00000 0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 0.00000 0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 0.00000 0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 -0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 -0.00000 0.00000 0.00000 0.00000 2.04127 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 0.00000 0.00000 0.00000 0.00000 2.86814 R19 2.05309 -0.00000 0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R21 2.96606 -0.00000 0.00000 0.00001 0.00001 2.96607 R22 2.77782 -0.00000 0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 -0.00000 0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 -0.00000 0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 0.00000 0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 -0.00000 0.00000 0.00000 0.00000 2.54414 R27 2.04474 -0.00000 0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 0.00000 0.00000 -0.00000 -0.00000 2.73954 R29 2.55019 0.00000 0.00000 0.00000 0.00000 2.55020 R30 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R31 2.52315 -0.00000 0.00000 0.00000 0.00000 2.52315 R32 2.79137 -0.00000 0.00000 -0.00000 -0.00000 2.79137 R33 2.05064 -0.00000 0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R36 2.78902 0.00000 0.00000 0.00000 0.00000 2.78902 R37 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R38 2.64533 0.00000 0.00000 0.00000 0.00000 2.64533 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R42 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R43 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R44 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 R45 2.61928 0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R47 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.55370 0.00000 0.00000 0.00000 0.00000 1.55370 A2 1.86579 -0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79392 -0.00000 0.00000 -0.00000 -0.00000 1.79392 A4 1.79324 -0.00000 0.00000 -0.00000 -0.00000 1.79324 A5 1.90961 -0.00000 0.00000 -0.00000 -0.00000 1.90961 A6 2.09550 0.00000 0.00000 -0.00000 -0.00000 2.09550 A7 2.27783 -0.00000 0.00000 0.00000 0.00000 2.27783 A8 1.94999 0.00000 0.00000 0.00000 0.00000 1.94999 A9 2.00108 0.00000 0.00000 0.00000 0.00000 2.00108 A10 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A11 2.12379 -0.00000 0.00000 0.00000 0.00000 2.12379 A12 1.92690 0.00000 0.00000 0.00000 0.00000 1.92690 A13 2.21214 -0.00000 0.00000 -0.00000 -0.00000 2.21214 A14 2.14415 -0.00000 0.00000 0.00000 0.00000 2.14415 A15 1.92601 0.00000 0.00000 -0.00000 -0.00000 1.92600 A16 1.88853 -0.00000 0.00000 0.00000 0.00000 1.88853 A17 1.90492 -0.00000 0.00000 0.00000 0.00000 1.90492 A18 1.96016 -0.00000 0.00000 0.00000 0.00000 1.96016 A19 1.87680 -0.00000 0.00000 -0.00000 -0.00000 1.87680 A20 1.90688 0.00000 0.00000 0.00000 0.00000 1.90688 A21 1.97487 0.00000 0.00000 -0.00000 -0.00000 1.97486 A22 2.00860 -0.00000 0.00000 -0.00000 -0.00000 2.00859 A23 2.00633 0.00000 0.00000 -0.00000 -0.00000 2.00633 A24 2.11608 -0.00000 0.00000 0.00000 0.00000 2.11608 A25 2.10962 -0.00000 0.00000 0.00001 0.00001 2.10963 A26 2.02926 -0.00000 0.00000 -0.00001 -0.00001 2.02926 A27 2.16578 0.00000 0.00000 -0.00000 -0.00000 2.16578 A28 1.94794 -0.00000 0.00000 0.00000 0.00000 1.94794 A29 2.07591 0.00000 0.00000 0.00001 0.00001 2.07592 A30 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A31 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A32 2.08174 -0.00000 0.00000 0.00000 0.00000 2.08174 A33 2.10196 -0.00000 0.00000 -0.00000 -0.00000 2.10196 A34 2.10946 0.00000 0.00000 -0.00000 -0.00000 2.10946 A35 2.07600 0.00000 0.00000 -0.00000 -0.00000 2.07600 A36 2.08154 0.00000 0.00000 0.00000 0.00000 2.08154 A37 2.03166 -0.00000 0.00000 0.00000 0.00000 2.03166 A38 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 A39 2.17064 0.00000 0.00000 -0.00000 -0.00000 2.17064 A40 2.13431 -0.00000 0.00000 -0.00000 -0.00000 2.13431 A41 2.06297 0.00000 0.00000 -0.00000 -0.00000 2.06297 A42 2.11820 -0.00000 0.00000 -0.00000 -0.00000 2.11820 A43 2.09610 0.00000 0.00000 0.00001 0.00001 2.09611 A44 2.19267 0.00000 0.00000 -0.00000 -0.00000 2.19267 A45 2.02851 -0.00000 0.00000 -0.00000 -0.00000 2.02851 A46 2.13351 0.00000 0.00000 0.00001 0.00001 2.13351 A47 1.92954 0.00000 0.00000 -0.00000 -0.00000 1.92954 A48 1.94413 -0.00000 0.00000 -0.00000 -0.00000 1.94413 A49 1.99225 -0.00000 0.00000 -0.00000 -0.00000 1.99225 A50 2.19586 0.00000 0.00000 0.00000 0.00000 2.19586 A51 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A52 1.93209 -0.00000 0.00000 -0.00000 -0.00000 1.93209 A53 2.10284 0.00000 0.00000 -0.00000 -0.00000 2.10284 A54 2.24820 0.00000 0.00000 0.00000 0.00000 2.24820 A55 1.99670 -0.00000 0.00000 -0.00000 -0.00000 1.99670 A56 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A57 2.20879 0.00000 0.00000 0.00000 0.00000 2.20879 A58 2.11891 -0.00000 0.00000 0.00000 0.00000 2.11891 A59 2.08757 -0.00000 0.00000 -0.00000 -0.00000 2.08757 A60 2.07671 0.00000 0.00000 -0.00000 -0.00000 2.07671 A61 2.10775 0.00000 0.00000 0.00000 0.00000 2.10775 A62 2.10186 -0.00000 0.00000 0.00000 0.00000 2.10186 A63 2.07351 -0.00000 0.00000 -0.00000 -0.00000 2.07350 A64 2.08904 -0.00000 0.00000 0.00000 0.00000 2.08904 A65 2.09974 0.00000 0.00000 -0.00000 -0.00000 2.09974 A66 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A67 2.09603 -0.00000 0.00000 -0.00000 -0.00000 2.09603 A68 2.09272 -0.00000 0.00000 0.00000 0.00000 2.09272 A69 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A70 2.08932 -0.00000 0.00000 0.00000 0.00000 2.08932 A71 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A72 2.09970 0.00000 0.00000 -0.00000 -0.00000 2.09970 A73 2.10749 0.00000 0.00000 -0.00000 -0.00000 2.10749 A74 2.07889 -0.00000 0.00000 0.00000 0.00000 2.07889 A75 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 A76 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 A77 3.14162 0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D2 3.13443 -0.00000 0.00000 -0.00000 -0.00000 3.13443 D3 -0.00873 -0.00000 0.00000 -0.00000 -0.00000 -0.00873 D4 3.12197 0.00000 0.00000 0.00000 0.00000 3.12197 D5 -0.84939 -0.00000 0.00000 -0.00001 -0.00001 -0.84940 D6 1.68806 -0.00000 0.00000 -0.00002 -0.00002 1.68804 D7 2.91112 0.00000 0.00000 -0.00002 -0.00002 2.91110 D8 -0.00816 0.00000 0.00000 -0.00000 -0.00000 -0.00816 D9 3.13412 -0.00000 0.00000 -0.00000 -0.00000 3.13411 D10 0.00732 0.00000 0.00000 0.00000 0.00000 0.00732 D11 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13052 D12 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 D13 3.11971 0.00000 0.00000 -0.00000 -0.00000 3.11970 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13673 -0.00000 0.00000 -0.00000 -0.00000 -3.13673 D16 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D17 3.13351 -0.00000 0.00000 -0.00000 -0.00000 3.13350 D18 -3.12184 -0.00000 0.00000 0.00001 0.00001 -3.12184 D19 0.01617 -0.00000 0.00000 0.00001 0.00001 0.01617 D20 -0.84256 -0.00000 0.00000 0.00001 0.00001 -0.84256 D21 -2.99357 -0.00000 0.00000 0.00000 0.00000 -2.99357 D22 1.21626 0.00000 0.00000 0.00000 0.00000 1.21627 D23 2.27260 -0.00000 0.00000 -0.00000 -0.00000 2.27260 D24 0.12159 -0.00000 0.00000 -0.00000 -0.00000 0.12159 D25 -1.95176 0.00000 0.00000 -0.00000 -0.00000 -1.95176 D26 -0.00443 0.00000 0.00000 -0.00000 -0.00000 -0.00443 D27 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13207 D28 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D29 -3.13471 -0.00000 0.00000 -0.00000 -0.00000 -3.13471 D30 1.17087 0.00000 0.00000 0.00001 0.00001 1.17088 D31 -1.32504 0.00000 0.00000 0.00002 0.00002 -1.32502 D32 -2.63035 -0.00000 0.00000 0.00002 0.00002 -2.63033 D33 -3.00356 -0.00000 0.00000 0.00001 0.00001 -3.00355 D34 0.78371 0.00000 0.00000 0.00002 0.00002 0.78373 D35 -0.52160 -0.00000 0.00000 0.00002 0.00002 -0.52158 D36 -0.90516 -0.00000 0.00000 0.00001 0.00001 -0.90515 D37 2.88212 0.00000 0.00000 0.00002 0.00002 2.88214 D38 1.57681 -0.00000 0.00000 0.00002 0.00002 1.57683 D39 -0.03495 -0.00000 0.00000 -0.00002 -0.00002 -0.03496 D40 -2.58470 0.00000 0.00000 -0.00000 -0.00000 -2.58470 D41 2.44944 -0.00000 0.00000 -0.00002 -0.00002 2.44942 D42 -0.10031 0.00000 0.00000 -0.00001 -0.00001 -0.10032 D43 0.07799 0.00000 0.00000 0.00001 0.00001 0.07801 D44 2.67106 -0.00000 0.00000 0.00000 0.00000 2.67106 D45 -2.39296 0.00000 0.00000 0.00001 0.00001 -2.39295 D46 0.20010 -0.00000 0.00000 -0.00000 -0.00000 0.20010 D47 -2.89971 0.00000 0.00000 0.00004 0.00004 -2.89967 D48 0.25881 0.00000 0.00000 0.00003 0.00003 0.25884 D49 -0.27819 0.00000 0.00000 0.00002 0.00002 -0.27817 D50 2.88033 -0.00000 0.00000 0.00001 0.00001 2.88035 D51 2.27670 0.00000 0.00000 0.00004 0.00004 2.27674 D52 -0.84796 0.00000 0.00000 0.00003 0.00003 -0.84793 D53 0.06505 -0.00000 0.00000 -0.00004 -0.00004 0.06501 D54 3.09163 -0.00000 0.00000 -0.00004 -0.00004 3.09159 D55 -2.50836 -0.00000 0.00000 -0.00003 -0.00003 -2.50839 D56 0.51821 -0.00000 0.00000 -0.00002 -0.00002 0.51819 D57 1.22663 -0.00000 0.00000 -0.00005 -0.00005 1.22658 D58 -2.02998 -0.00000 0.00000 -0.00004 -0.00004 -2.03002 D59 -0.22248 -0.00000 0.00000 -0.00001 -0.00001 -0.22249 D60 -2.56453 -0.00000 0.00000 -0.00001 -0.00001 -2.56454 D61 2.28300 -0.00000 0.00000 0.00001 0.00001 2.28300 D62 -0.05905 -0.00000 0.00000 0.00001 0.00001 -0.05905 D63 3.13257 -0.00000 0.00000 -0.00001 -0.00001 3.13256 D64 -0.20336 -0.00000 0.00000 -0.00001 -0.00001 -0.20337 D65 -0.02615 0.00000 0.00000 0.00000 0.00000 -0.02615 D66 2.92110 0.00000 0.00000 0.00000 0.00000 2.92110 D67 -2.83580 0.00000 0.00000 -0.00001 -0.00001 -2.83580 D68 0.48866 0.00000 0.00000 -0.00001 -0.00001 0.48865 D69 0.49639 -0.00000 0.00000 -0.00001 -0.00001 0.49638 D70 -2.46234 -0.00000 0.00000 -0.00001 -0.00001 -2.46235 D71 -0.26150 0.00000 0.00000 0.00001 0.00001 -0.26149 D72 2.68490 0.00000 0.00000 0.00001 0.00001 2.68491 D73 2.76701 -0.00000 0.00000 0.00002 0.00002 2.76703 D74 -0.25585 -0.00000 0.00000 0.00001 0.00001 -0.25584 D75 -0.07123 -0.00000 0.00000 -0.00005 -0.00005 -0.07128 D76 3.05466 -0.00000 0.00000 -0.00005 -0.00005 3.05461 D77 1.26043 -0.00000 0.00000 -0.00004 -0.00004 1.26039 D78 -1.89686 -0.00000 0.00000 -0.00004 -0.00004 -1.89690 D79 -2.68649 -0.00000 0.00000 -0.00004 -0.00004 -2.68654 D80 0.43940 -0.00000 0.00000 -0.00004 -0.00004 0.43936 D81 0.00837 0.00000 0.00000 0.00000 0.00000 0.00837 D82 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D83 -3.12118 -0.00000 0.00000 -0.00000 -0.00000 -3.12118 D84 0.01010 0.00000 0.00000 0.00000 0.00000 0.01010 D85 -2.95283 -0.00000 0.00000 -0.00001 -0.00001 -2.95283 D86 0.18929 -0.00000 0.00000 -0.00001 -0.00001 0.18928 D87 0.19951 -0.00000 0.00000 -0.00001 -0.00001 0.19950 D88 -2.94156 -0.00000 0.00000 -0.00001 -0.00001 -2.94157 D89 -3.13219 -0.00000 0.00000 -0.00000 -0.00000 -3.13219 D90 0.02199 -0.00000 0.00000 -0.00000 -0.00000 0.02199 D91 0.00888 -0.00000 0.00000 -0.00000 -0.00000 0.00888 D92 -3.12012 0.00000 0.00000 -0.00000 -0.00000 -3.12012 D93 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D94 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D95 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D96 3.13567 -0.00000 0.00000 0.00000 0.00000 3.13567 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D99 3.12443 -0.00000 0.00000 0.00000 0.00000 3.12443 D100 -0.01088 -0.00000 0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13395 -0.00000 0.00000 0.00000 0.00000 3.13395 D104 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D105 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D110 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D111 -3.13895 -0.00000 0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000400 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-5.212621D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695257 5.257334 7.294683 2 9 0 -1.100805 8.022643 3.890947 3 9 0 3.912789 9.708387 3.997495 4 8 0 3.114902 5.640135 4.848039 5 1 0 3.295267 5.419609 3.912558 6 7 0 5.250502 7.453943 0.932563 7 7 0 4.383835 6.031071 2.448333 8 7 0 4.972032 7.081508 3.069430 9 7 0 2.056579 7.510317 8.469266 10 7 0 -0.504558 9.396258 15.391914 11 6 0 4.574699 6.304214 1.169931 12 6 0 5.477670 7.916555 2.150292 13 6 0 4.954537 7.172637 4.519321 14 6 0 3.552127 6.930100 5.046574 15 6 0 2.440545 8.033170 4.940780 16 6 0 1.079872 7.561368 4.598031 17 6 0 0.133642 8.438802 4.214247 18 6 0 0.374062 9.858603 4.381588 19 6 0 1.662493 10.257968 4.341381 20 6 0 2.679069 9.399448 4.452128 21 6 0 3.098834 7.552782 6.298598 22 6 0 2.318431 6.883487 7.359219 23 6 0 1.041556 5.476953 8.864618 24 6 0 1.332559 6.725920 9.338973 25 6 0 0.939175 7.282750 10.647951 26 6 0 0.403061 6.470688 11.655029 27 6 0 0.027913 7.009340 12.875165 28 6 0 0.191241 8.379797 13.107620 29 6 0 0.732456 9.200511 12.112299 30 6 0 1.102093 8.651018 10.894682 31 6 0 -0.193570 8.942233 14.371042 32 1 0 4.213566 5.650007 0.389922 33 1 0 5.989141 8.831497 2.408626 34 1 0 0.850604 6.506688 4.674680 35 1 0 -0.454843 10.488571 4.698877 36 1 0 3.738271 8.328412 6.707347 37 1 0 0.478265 4.686898 9.339034 38 1 0 0.285181 5.404498 11.496212 39 1 0 -0.385001 6.373620 13.649996 40 1 0 0.859555 10.261545 12.294742 41 1 0 1.521806 9.280146 10.118997 42 1 0 5.338639 8.148607 4.802735 43 1 0 5.601549 6.395963 4.935137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200992 0.000000 3 F 5.966638 5.290483 0.000000 4 O 2.854469 4.936047 4.232106 0.000000 5 H 3.745014 5.108982 4.333839 0.977900 0.000000 6 N 7.611926 7.029548 4.033087 4.814731 4.103880 7 N 5.595912 6.010721 4.018014 2.742556 1.924272 8 N 5.649569 6.199998 2.980569 2.947870 2.506854 9 N 2.566346 5.585030 5.317308 4.210809 5.164203 10 N 9.356016 11.598042 12.224696 11.763599 12.729023 11 C 6.848338 6.524437 4.474554 4.012541 3.153011 12 C 6.916854 6.805694 3.011922 4.247658 3.755424 13 C 4.689768 6.146912 2.790621 2.416790 2.488865 14 C 3.361563 4.917205 2.991575 1.376442 1.906188 15 C 3.715048 3.693700 2.421495 2.487966 2.935727 16 C 3.599890 2.338396 3.604962 2.809802 3.156735 17 C 4.695686 1.342226 3.992590 4.137892 4.382056 18 C 5.603870 2.405558 3.562679 5.052253 5.334613 19 C 5.807703 3.582650 2.341821 4.867297 5.124408 20 C 5.119094 4.061769 1.350629 3.805146 4.063245 21 C 2.869024 4.863591 3.256413 2.400541 3.206587 22 C 1.742666 5.001776 4.671534 2.913129 3.869964 23 C 1.714717 5.983949 7.059596 4.523085 5.441084 24 C 2.543111 6.106041 6.639585 4.952187 5.916472 25 C 3.989784 7.096905 7.678194 6.408662 7.374821 26 C 4.706869 8.059227 9.024340 7.374212 8.331595 27 C 6.082051 9.111364 10.059331 8.708557 9.671151 28 C 6.767723 9.313646 9.930229 9.180098 10.146272 29 C 6.299607 8.505225 8.730550 8.433373 9.386105 30 C 4.982864 7.368848 7.522582 7.048312 8.000129 31 C 8.198842 10.559409 11.183008 10.608366 11.574141 32 H 7.360149 6.791842 5.438335 4.591510 3.647646 33 H 7.421970 7.288268 2.757658 4.939309 4.599973 34 H 3.023035 2.592365 4.481789 2.430641 2.781896 35 H 6.223100 2.674102 4.491862 6.022679 6.354211 36 H 3.735022 5.607340 3.045995 3.327529 4.058107 37 H 2.446597 6.580449 8.095885 5.294294 6.157841 38 H 4.434277 8.161844 9.376233 7.229180 8.159206 39 H 6.779644 9.923240 11.079822 9.500619 10.453334 40 H 7.123280 8.915125 8.858472 9.049718 9.981885 41 H 4.918318 6.873719 6.585817 6.600805 7.521223 42 H 5.276694 6.504896 2.261499 3.352535 3.523523 43 H 4.703514 6.975526 3.834480 2.600437 2.705156 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185732 6.622381 6.151583 0.000000 10 N 15.683307 14.239283 13.681913 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815108 15.415071 12 C 1.322300 2.200080 1.340816 7.197106 14.605380 13 C 3.609925 2.432666 1.452858 4.910626 12.367679 14 C 4.481515 2.872429 2.438884 3.779965 11.382649 15 C 4.929215 3.741265 3.288775 3.587620 10.943393 16 C 5.553498 4.228378 4.209014 3.992872 11.062783 17 C 6.158056 5.194205 5.153918 4.760774 11.236738 18 C 6.438775 5.870754 5.529498 5.005440 11.055000 19 C 5.688268 5.371777 4.760336 4.974367 11.293934 20 C 4.773320 4.274036 3.541522 4.482601 11.393613 21 C 5.782194 4.334901 3.762778 2.408298 9.953454 22 C 7.086915 5.395305 5.048080 1.301417 8.877357 23 C 9.194629 7.255797 7.183832 2.306760 7.768978 24 C 9.303118 7.567960 7.258056 1.376907 6.866135 25 C 10.630409 8.981432 8.587108 2.459074 5.390406 26 C 11.808291 10.040073 9.744799 3.736848 4.831879 27 C 13.042194 11.342393 10.981892 4.876311 3.509264 28 C 13.216857 11.692508 11.194051 5.074426 2.595252 29 C 12.183994 10.806023 10.209684 4.228681 3.510613 30 C 10.857536 9.432643 8.869857 2.845151 4.833406 31 C 14.575515 13.098797 12.564720 6.476458 1.159755 32 H 2.150321 2.100299 3.131170 8.566747 16.166473 33 H 2.149884 3.228152 2.129233 7.344516 14.527659 34 H 5.853190 4.203160 4.460203 4.106158 11.182361 35 H 7.479642 6.953205 6.611667 5.421538 10.748798 36 H 6.033214 4.881980 4.038735 2.569382 9.724382 37 H 10.054826 8.033806 8.076883 3.349518 7.731842 38 H 11.850962 9.952671 9.787215 4.090809 5.633324 39 H 13.952028 12.179343 11.880542 5.838951 3.490690 40 H 12.500486 11.281366 10.589216 4.861727 3.493136 41 H 10.081109 8.808336 8.150735 2.477880 5.650070 42 H 3.933008 3.307388 2.068199 4.962135 12.158549 43 H 4.154895 2.792878 2.084977 5.128222 12.475196 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057801 3.615143 1.517752 0.000000 15 C 4.665105 4.126082 2.690408 1.569577 0.000000 16 C 5.054317 5.045613 3.894911 2.590702 1.480374 17 C 5.792004 5.752503 4.993723 3.828184 2.452385 18 C 6.371324 5.898903 5.311698 4.372464 2.813407 19 C 5.845614 4.983840 4.515360 3.891365 2.431948 20 C 4.893537 3.915302 3.184486 2.685755 1.470507 21 C 5.480905 4.795793 2.598840 1.469956 1.583599 22 C 6.613138 6.179073 3.885574 2.621547 2.680584 23 C 8.507389 8.409098 6.088380 4.795004 4.887526 24 C 8.799008 8.383119 6.045438 4.836616 4.720237 25 C 10.198403 9.654525 7.327712 6.190905 5.948869 26 C 11.285723 10.871164 8.492761 7.334804 7.188451 27 C 12.577081 12.064236 9.701464 8.585639 8.356044 28 C 12.885308 12.174726 9.894700 8.853114 8.478018 29 C 11.953526 11.108878 8.921409 7.939129 7.463975 30 C 10.589488 9.805583 7.594219 6.569976 6.133689 31 C 14.281627 13.511540 11.255704 10.248152 9.833351 32 H 1.080193 3.135937 4.463113 4.874479 5.434462 33 H 3.149947 1.079563 2.877022 4.063633 4.431891 34 H 5.117924 5.456189 4.160515 2.759676 2.220106 35 H 7.433612 6.950199 6.347365 5.370234 3.804048 36 H 5.954827 4.895088 2.757277 2.179012 2.211791 37 H 9.280664 9.332886 7.031753 5.736358 5.864531 38 H 11.217911 10.982649 8.579406 7.389061 7.384388 39 H 13.429649 12.999798 10.607465 9.477843 9.305281 40 H 12.378375 11.390164 9.314902 8.419288 7.845122 41 H 9.912725 9.000473 6.897942 5.947638 5.404902 42 H 4.145197 2.666202 1.086450 2.176199 2.903676 43 H 3.903795 3.175360 1.093047 2.120813 3.559835 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770734 2.379688 1.349505 0.000000 20 C 2.440750 2.731049 2.351353 1.335196 0.000000 21 C 2.639737 3.731208 4.051681 3.634804 2.644963 22 C 3.101244 4.133178 4.636613 4.574355 3.861516 23 C 4.748686 5.587737 6.304123 6.610850 6.126784 24 C 4.820618 5.534816 5.942061 6.128633 5.730803 25 C 6.057967 6.586189 6.798653 7.010559 6.774649 26 C 7.172787 7.701383 8.023824 8.331813 8.101829 27 C 8.361956 8.778726 8.965432 9.276363 9.148158 28 C 8.594917 8.893755 8.852340 9.085101 9.063472 29 C 7.698812 7.957261 7.766944 7.897490 7.906143 30 C 6.390278 6.753603 6.663985 6.770679 6.674841 31 C 9.951894 10.174527 10.047444 10.284466 10.336632 32 H 5.584041 6.248889 6.956110 6.584474 5.737116 33 H 5.523372 6.140142 6.039589 4.948761 3.931290 34 H 1.082030 2.111658 3.398284 3.852578 3.429414 35 H 3.306665 2.186946 1.088400 2.159651 3.326932 36 H 3.479175 4.384186 4.366755 3.691861 2.712018 37 H 5.576883 6.360738 7.164752 7.577319 7.136773 38 H 7.271074 7.890309 8.394333 8.754700 8.444492 39 H 9.246333 9.673021 9.930996 10.292265 10.156030 40 H 8.159587 8.315272 7.938267 7.993790 8.096940 41 H 5.799187 6.123801 5.879609 5.861466 5.785059 42 H 4.303935 5.246192 5.267683 4.263368 2.959872 43 H 4.681599 5.881401 6.294674 5.548314 4.218425 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540012 1.475885 0.000000 26 C 6.093396 4.721549 3.030112 2.508630 1.400382 27 C 7.278538 5.973940 4.411368 3.779826 2.421907 28 C 7.449888 6.309357 5.210816 4.270903 2.795154 29 C 6.489520 5.520478 4.950541 3.764978 2.421746 30 C 5.130018 4.135594 3.768224 2.485830 1.399849 31 C 8.828072 7.727499 6.622266 5.706386 4.230650 32 H 6.306792 7.326945 9.050528 9.462732 10.891035 33 H 5.012072 6.463531 8.798374 8.610860 9.787096 34 H 2.964112 3.082734 4.318842 4.694249 6.024125 35 H 4.879199 5.269259 6.686472 6.235610 6.900149 36 H 1.085153 2.128072 4.478493 3.909077 4.945372 37 H 4.932031 3.482942 1.080072 2.210753 2.943493 38 H 6.288637 4.841097 2.739094 2.738035 2.162194 39 H 8.220133 6.866031 5.073354 4.653928 3.404737 40 H 6.950217 6.156214 5.889923 4.632596 3.404626 41 H 4.479538 3.740983 4.033408 2.677372 2.146821 42 H 2.758503 4.154251 6.488571 6.216926 7.366922 43 H 3.075847 4.110075 6.089247 6.142224 7.427002 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920406 13.238155 13.615090 12.733354 11.359459 33 H 11.057743 12.182156 12.177362 11.042199 9.794333 34 H 6.994774 8.256963 8.663589 7.911309 6.584058 35 H 8.078826 8.898863 8.693176 7.617584 6.647454 36 H 6.249345 7.317696 7.317619 6.245717 4.958556 37 H 2.924277 4.254501 5.284139 5.303613 4.303888 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609836 9.729638 9.773447 8.703628 7.437241 43 H 8.496282 9.720375 9.999825 9.115108 7.800420 31 32 33 34 35 31 C 0.000000 32 H 15.024424 0.000000 33 H 13.466164 4.165298 0.000000 34 H 10.051946 5.513852 6.078182 0.000000 35 H 9.798479 7.985789 7.036765 4.190486 0.000000 36 H 8.635298 6.878199 4.878372 3.973542 5.126640 37 H 6.624224 9.745084 9.776401 5.020605 7.487400 38 H 4.583604 11.783130 11.263378 6.933096 8.520516 39 H 2.674758 14.053469 13.154438 9.060945 9.851915 40 H 2.675944 13.200015 11.229113 8.494962 7.712090 41 H 4.597454 10.727459 8.922343 6.146802 5.894500 42 H 11.080960 5.194392 2.573179 4.780665 6.249052 43 H 11.362359 4.810605 3.530625 4.759367 7.313353 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588347 2.281589 0.000000 39 H 8.308005 4.708997 2.455021 0.000000 40 H 6.575940 6.321256 4.955649 4.301348 0.000000 41 H 4.178262 4.774437 4.294951 4.954973 2.477011 42 H 2.494205 7.495644 8.824409 10.685722 8.980917 43 H 3.216659 6.968734 8.502615 10.572986 9.570424 41 42 43 41 H 0.000000 42 H 6.641630 0.000000 43 H 7.199668 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248749 0.0642518 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8917263742 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8576092679 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000017 0.000008 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2902. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2248 2165. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2902. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3143 1147. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 4 cycles NFock= 4 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 0.000001625 -0.000000289 0.000000156 2 9 -0.000000201 -0.000002307 -0.000000087 3 9 -0.000001273 0.000001065 -0.000000043 4 8 0.000001278 0.000000566 0.000000073 5 1 0.000001545 0.000000522 0.000000152 6 7 0.000000222 0.000001770 0.000000144 7 7 0.000001219 0.000001156 0.000000058 8 7 0.000000450 0.000001773 0.000000154 9 7 -0.000000070 0.000000067 -0.000000027 10 7 -0.000001455 -0.000001391 -0.000000175 11 6 0.000000987 0.000001317 0.000000131 12 6 0.000000063 0.000002071 0.000000080 13 6 0.000000274 0.000001754 0.000000184 14 6 0.000000472 0.000000846 0.000000058 15 6 -0.000000247 0.000000134 -0.000000030 16 6 0.000000036 -0.000000696 -0.000000031 17 6 -0.000000394 -0.000001421 -0.000000152 18 6 -0.000001404 -0.000001283 -0.000000039 19 6 -0.000001734 -0.000000380 -0.000000119 20 6 -0.000001175 0.000000109 -0.000000154 21 6 0.000000061 0.000000496 0.000000028 22 6 0.000000555 0.000000104 -0.000000017 23 6 0.000001290 -0.000000665 0.000000026 24 6 0.000000498 -0.000000483 0.000000043 25 6 0.000000111 -0.000000609 -0.000000016 26 6 0.000000601 -0.000000971 -0.000000060 27 6 0.000000173 -0.000001169 0.000000014 28 6 -0.000000698 -0.000001092 -0.000000191 29 6 -0.000001226 -0.000000652 -0.000000132 30 6 -0.000000829 -0.000000593 -0.000000111 31 6 -0.000001183 -0.000001219 -0.000000017 32 1 0.000001493 0.000001069 0.000000174 33 1 -0.000000645 0.000002328 0.000000102 34 1 0.000000789 -0.000000990 -0.000000013 35 1 -0.000001795 -0.000001830 -0.000000191 36 1 -0.000000478 0.000001038 0.000000021 37 1 0.000001815 -0.000001008 0.000000058 38 1 0.000001289 -0.000001037 0.000000034 39 1 0.000000592 -0.000001391 -0.000000032 40 1 -0.000001950 -0.000000637 -0.000000156 41 1 -0.000001237 -0.000000280 -0.000000088 42 1 -0.000000324 0.000002008 0.000000087 43 1 0.000000880 0.000002202 0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002328 RMS 0.000000918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000042 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= -1.86D-11 DEPred=-5.21D-11 R= 3.58D-01 Trust test= 3.58D-01 RLast= 1.81D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-3.98079522D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99651196D-03 Quartic linear search produced a step of -0.39431. 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 3.29316 -0.00000 0.00000 -0.00000 -0.00000 3.29316 R2 3.24035 -0.00000 -0.00000 0.00000 -0.00000 3.24035 R3 2.53644 0.00000 -0.00000 0.00000 -0.00000 2.53644 R4 2.55232 0.00000 -0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 0.00000 -0.00000 0.00000 -0.00000 1.84796 R6 2.60110 0.00000 0.00000 -0.00000 0.00000 2.60110 R7 2.55982 0.00000 0.00000 0.00000 0.00000 2.55982 R8 2.49879 0.00000 0.00000 -0.00000 0.00000 2.49879 R9 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 -0.00000 -0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 -0.00000 -0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 0.00000 0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R15 2.19162 -0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 -0.00000 -0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 -0.00000 -0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 -0.00000 0.00000 -0.00000 0.00000 2.05309 R20 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 0.00000 -0.00000 -0.00000 -0.00000 2.96607 R22 2.77781 -0.00000 0.00000 -0.00000 0.00000 2.77781 R23 2.79750 -0.00000 0.00000 0.00000 0.00000 2.79750 R24 2.77886 -0.00000 0.00000 -0.00000 0.00000 2.77886 R25 2.99257 -0.00000 0.00000 0.00000 0.00000 2.99257 R26 2.54414 -0.00000 -0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R28 2.73954 -0.00000 0.00000 0.00000 0.00000 2.73954 R29 2.55020 -0.00000 -0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 -0.00000 -0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 0.00000 -0.00000 0.00000 -0.00000 2.52315 R32 2.79137 -0.00000 0.00000 -0.00000 -0.00000 2.79137 R33 2.05064 0.00000 0.00000 -0.00000 0.00000 2.05064 R34 2.58389 0.00000 -0.00000 0.00000 -0.00000 2.58389 R35 2.04104 0.00000 -0.00000 0.00000 0.00000 2.04104 R36 2.78902 -0.00000 -0.00000 0.00000 -0.00000 2.78902 R37 2.64634 -0.00000 -0.00000 0.00000 -0.00000 2.64634 R38 2.64533 -0.00000 -0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 0.00000 -0.00000 0.00000 0.00000 2.64485 R42 2.04842 -0.00000 -0.00000 0.00000 -0.00000 2.04842 R43 2.64369 0.00000 -0.00000 0.00000 0.00000 2.64369 R44 2.71270 0.00000 -0.00000 0.00000 0.00000 2.71270 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04862 -0.00000 -0.00000 0.00000 -0.00000 2.04862 R47 2.04723 -0.00000 -0.00000 -0.00000 -0.00000 2.04723 A1 1.55370 0.00000 -0.00000 0.00000 0.00000 1.55370 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79392 0.00000 0.00000 0.00000 0.00000 1.79392 A4 1.79324 -0.00000 0.00000 -0.00000 -0.00000 1.79324 A5 1.90961 0.00000 0.00000 0.00000 0.00000 1.90961 A6 2.09550 -0.00000 0.00000 -0.00000 0.00000 2.09550 A7 2.27783 -0.00000 -0.00000 -0.00000 -0.00000 2.27783 A8 1.94999 -0.00000 -0.00000 0.00000 -0.00000 1.94999 A9 2.00108 -0.00000 -0.00000 0.00000 0.00000 2.00108 A10 2.15832 0.00000 0.00000 -0.00000 0.00000 2.15832 A11 2.12379 -0.00000 -0.00000 -0.00000 -0.00000 2.12379 A12 1.92690 -0.00000 -0.00000 -0.00000 -0.00000 1.92690 A13 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A14 2.14415 0.00000 -0.00000 0.00000 -0.00000 2.14415 A15 1.92600 0.00000 0.00000 0.00000 0.00000 1.92601 A16 1.88853 -0.00000 -0.00000 -0.00000 -0.00000 1.88853 A17 1.90492 -0.00000 -0.00000 -0.00000 -0.00000 1.90492 A18 1.96016 -0.00000 -0.00000 -0.00000 -0.00000 1.96016 A19 1.87680 0.00000 0.00000 0.00000 0.00000 1.87680 A20 1.90688 0.00000 -0.00000 -0.00000 -0.00000 1.90688 A21 1.97486 0.00000 0.00000 0.00000 0.00000 1.97487 A22 2.00859 -0.00000 0.00000 0.00000 0.00000 2.00860 A23 2.00633 -0.00000 0.00000 0.00000 0.00000 2.00633 A24 2.11608 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 -0.00873 D4 3.12197 -0.00000 -0.00000 0.00000 -0.00000 3.12197 D5 -0.84940 -0.00000 0.00000 0.00000 0.00001 -0.84940 D6 1.68804 0.00000 0.00001 0.00000 0.00001 1.68805 D7 2.91110 0.00000 0.00001 0.00000 0.00001 2.91111 D8 -0.00816 0.00000 0.00000 0.00000 0.00000 -0.00816 D9 3.13411 0.00000 0.00000 0.00000 0.00000 3.13412 D10 0.00732 -0.00000 -0.00000 -0.00000 -0.00000 0.00732 D11 -3.13052 -0.00000 -0.00000 -0.00000 -0.00000 -3.13052 D12 -0.00058 -0.00000 -0.00000 -0.00000 -0.00000 -0.00058 D13 3.11970 -0.00000 0.00000 -0.00000 0.00000 3.11970 D14 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.13673 0.00000 0.00000 0.00000 0.00000 -3.13673 D16 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00450 D17 3.13350 0.00000 0.00000 0.00000 0.00000 3.13351 D18 -3.12184 0.00000 -0.00000 0.00000 -0.00000 -3.12184 D19 0.01617 0.00000 -0.00000 0.00000 -0.00000 0.01617 D20 -0.84256 -0.00000 -0.00000 -0.00000 -0.00000 -0.84256 D21 -2.99357 -0.00000 -0.00000 -0.00000 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0.00000 0.00001 -0.03496 D40 -2.58470 -0.00000 0.00000 -0.00000 0.00000 -2.58470 D41 2.44942 0.00000 0.00001 0.00000 0.00001 2.44943 D42 -0.10032 0.00000 0.00000 0.00000 0.00000 -0.10031 D43 0.07801 0.00000 -0.00001 -0.00000 -0.00001 0.07800 D44 2.67106 0.00000 -0.00000 0.00000 -0.00000 2.67106 D45 -2.39295 0.00000 -0.00000 0.00000 -0.00000 -2.39295 D46 0.20010 0.00000 0.00000 0.00000 0.00000 0.20010 D47 -2.89967 -0.00000 -0.00001 -0.00000 -0.00002 -2.89969 D48 0.25884 -0.00000 -0.00001 -0.00000 -0.00001 0.25883 D49 -0.27817 -0.00000 -0.00001 -0.00000 -0.00001 -0.27818 D50 2.88035 0.00000 -0.00000 -0.00000 -0.00001 2.88034 D51 2.27674 -0.00000 -0.00001 -0.00000 -0.00002 2.27672 D52 -0.84793 -0.00000 -0.00001 -0.00000 -0.00001 -0.84795 D53 0.06501 0.00000 0.00002 0.00000 0.00002 0.06503 D54 3.09159 0.00000 0.00001 0.00000 0.00002 3.09161 D55 -2.50839 -0.00000 0.00001 0.00000 0.00001 -2.50838 D56 0.51819 0.00000 0.00001 0.00000 0.00001 0.51820 D57 1.22658 0.00000 0.00002 0.00000 0.00002 1.22661 D58 -2.03002 0.00000 0.00002 0.00000 0.00002 -2.03000 D59 -0.22249 0.00000 0.00001 0.00000 0.00001 -0.22249 D60 -2.56454 0.00000 0.00001 0.00000 0.00001 -2.56454 D61 2.28300 0.00000 -0.00000 -0.00000 -0.00000 2.28300 D62 -0.05905 0.00000 -0.00000 -0.00000 -0.00000 -0.05905 D63 3.13256 0.00000 0.00000 0.00000 0.00000 3.13257 D64 -0.20337 -0.00000 0.00000 0.00000 0.00000 -0.20337 D65 -0.02615 0.00000 -0.00000 0.00000 0.00000 -0.02615 D66 2.92110 -0.00000 -0.00000 0.00000 0.00000 2.92110 D67 -2.83580 -0.00000 0.00000 0.00000 0.00000 -2.83580 D68 0.48865 -0.00000 0.00000 -0.00000 0.00000 0.48865 D69 0.49638 0.00000 0.00000 0.00000 0.00000 0.49639 D70 -2.46235 0.00000 0.00000 0.00000 0.00000 -2.46235 D71 -0.26149 -0.00000 -0.00000 0.00000 -0.00000 -0.26150 D72 2.68491 -0.00000 -0.00000 0.00000 -0.00000 2.68490 D73 2.76703 0.00000 -0.00001 -0.00000 -0.00001 2.76702 D74 -0.25584 -0.00000 -0.00000 -0.00000 -0.00000 -0.25585 D75 -0.07128 0.00000 0.00002 -0.00000 0.00002 -0.07126 D76 3.05461 0.00000 0.00002 -0.00000 0.00002 3.05463 D77 1.26039 0.00000 0.00002 -0.00000 0.00002 1.26040 D78 -1.89690 0.00000 0.00002 -0.00000 0.00002 -1.89689 D79 -2.68654 0.00000 0.00002 -0.00000 0.00002 -2.68652 D80 0.43936 0.00000 0.00002 -0.00000 0.00002 0.43938 D81 0.00837 0.00000 -0.00000 0.00000 -0.00000 0.00837 D82 3.13965 -0.00000 -0.00000 0.00000 -0.00000 3.13965 D83 -3.12118 0.00000 0.00000 -0.00000 0.00000 -3.12118 D84 0.01010 -0.00000 -0.00000 0.00000 0.00000 0.01010 D85 -2.95283 0.00000 0.00000 -0.00000 0.00000 -2.95283 D86 0.18928 0.00000 0.00000 -0.00000 0.00000 0.18928 D87 0.19950 0.00000 0.00000 -0.00000 0.00000 0.19950 D88 -2.94157 0.00000 0.00001 -0.00000 0.00000 -2.94157 D89 -3.13219 0.00000 0.00000 -0.00000 -0.00000 -3.13219 D90 0.02199 0.00000 0.00000 -0.00000 -0.00000 0.02199 D91 0.00888 -0.00000 0.00000 -0.00000 -0.00000 0.00888 D92 -3.12012 -0.00000 0.00000 -0.00000 -0.00000 -3.12012 D93 3.13415 -0.00000 -0.00000 0.00000 0.00000 3.13415 D94 -0.00644 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 0.00163 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 0.000024 0.000004 NO Predicted change in Energy=-1.733152D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695286 5.257322 7.294688 2 9 0 -1.100819 8.022670 3.891015 3 9 0 3.912783 9.708384 3.997472 4 8 0 3.114901 5.640133 4.848029 5 1 0 3.295267 5.419606 3.912549 6 7 0 5.250502 7.453933 0.932551 7 7 0 4.383839 6.031062 2.448324 8 7 0 4.972032 7.081502 3.069418 9 7 0 2.056586 7.510313 8.469261 10 7 0 -0.504592 9.396270 15.391890 11 6 0 4.574702 6.304202 1.169921 12 6 0 5.477669 7.916548 2.150278 13 6 0 4.954538 7.172634 4.519309 14 6 0 3.552130 6.930097 5.046566 15 6 0 2.440552 8.033170 4.940784 16 6 0 1.079870 7.561376 4.598050 17 6 0 0.133636 8.438819 4.214296 18 6 0 0.374066 9.858617 4.381650 19 6 0 1.662499 10.257975 4.341420 20 6 0 2.679073 9.399450 4.452135 21 6 0 3.098848 7.552776 6.298596 22 6 0 2.318446 6.883480 7.359218 23 6 0 1.041576 5.476944 8.864619 24 6 0 1.332568 6.725915 9.338968 25 6 0 0.939175 7.282749 10.647942 26 6 0 0.403066 6.470687 11.655023 27 6 0 0.027909 7.009343 12.875155 28 6 0 0.191223 8.379802 13.107603 29 6 0 0.732433 9.200516 12.112278 30 6 0 1.102078 8.651020 10.894666 31 6 0 -0.193597 8.942242 14.371021 32 1 0 4.213572 5.649992 0.389914 33 1 0 5.989136 8.831492 2.408610 34 1 0 0.850601 6.506696 4.674691 35 1 0 -0.454828 10.488585 4.698967 36 1 0 3.738290 8.328402 6.707344 37 1 0 0.478289 4.686887 9.339037 38 1 0 0.285197 5.404495 11.496212 39 1 0 -0.385001 6.373623 13.649989 40 1 0 0.859520 10.261552 12.294716 41 1 0 1.521787 9.280147 10.118979 42 1 0 5.338639 8.148605 4.802720 43 1 0 5.601552 6.395962 4.935125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200994 0.000000 3 F 5.966648 5.290479 0.000000 4 O 2.854469 4.936056 4.232107 0.000000 5 H 3.745015 5.109009 4.333838 0.977900 0.000000 6 N 7.611928 7.029597 4.033086 4.814730 4.103878 7 N 5.595912 6.010768 4.018016 2.742556 1.924272 8 N 5.649567 6.200027 2.980570 2.947870 2.506853 9 N 2.566346 5.584984 5.317319 4.210810 5.164205 10 N 9.356016 11.597948 12.224704 11.763600 12.729024 11 C 6.848340 6.524494 4.474554 4.012541 3.153010 12 C 6.916853 6.805727 3.011921 4.247658 3.755422 13 C 4.689763 6.146922 2.790626 2.416791 2.488865 14 C 3.361562 4.917209 2.991579 1.376442 1.906189 15 C 3.715053 3.693701 2.421496 2.487966 2.935732 16 C 3.599897 2.338396 3.604959 2.809807 3.156750 17 C 4.695688 1.342226 3.992587 4.137898 4.382077 18 C 5.603867 2.405559 3.562678 5.052256 5.334631 19 C 5.807702 3.582649 2.341822 4.867297 5.124419 20 C 5.119099 4.061768 1.350629 3.805146 4.063251 21 C 2.869024 4.863583 3.256426 2.400542 3.206589 22 C 1.742666 5.001755 4.671545 2.913129 3.869966 23 C 1.714717 5.983921 7.059605 4.523085 5.441085 24 C 2.543111 6.105992 6.639594 4.952188 5.916474 25 C 3.989784 7.096839 7.678204 6.408663 7.374822 26 C 4.706869 8.059165 9.024350 7.374214 8.331597 27 C 6.082051 9.111291 10.059340 8.708559 9.671153 28 C 6.767723 9.313560 9.930238 9.180100 10.146273 29 C 6.299607 8.505134 8.730558 8.433374 9.386105 30 C 4.982863 7.368765 7.522590 7.048312 8.000129 31 C 8.198842 10.559318 11.183016 10.608367 11.574143 32 H 7.360153 6.791911 5.438336 4.591510 3.647645 33 H 7.421968 7.288291 2.757656 4.939308 4.599971 34 H 3.023047 2.592366 4.481785 2.430644 2.781909 35 H 6.223092 2.674104 4.491863 6.022679 6.354228 36 H 3.735020 5.607330 3.046015 3.327530 4.058108 37 H 2.446597 6.580423 8.095894 5.294294 6.157841 38 H 4.434277 8.161795 9.376243 7.229183 8.159209 39 H 6.779644 9.923171 11.079831 9.500622 10.453337 40 H 7.123280 8.915027 8.858480 9.049718 9.981885 41 H 4.918318 6.873634 6.585825 6.600805 7.521222 42 H 5.276689 6.504897 2.261504 3.352536 3.523523 43 H 4.703505 6.975537 3.834485 2.600442 2.705160 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185736 6.622384 6.151586 0.000000 10 N 15.683312 14.239287 13.681918 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815112 15.415074 12 C 1.322301 2.200080 1.340816 7.197109 14.605386 13 C 3.609925 2.432666 1.452858 4.910629 12.367686 14 C 4.481517 2.872432 2.438885 3.779966 11.382650 15 C 4.929226 3.741278 3.288780 3.587612 10.943379 16 C 5.553521 4.228403 4.209028 3.992850 11.062745 17 C 6.158097 5.194244 5.153943 4.760733 11.236666 18 C 6.438821 5.870793 5.529522 5.005393 11.054917 19 C 5.688304 5.371806 4.760355 4.974336 11.293879 20 C 4.773338 4.274052 3.541532 4.482592 11.393594 21 C 5.782198 4.334906 3.762779 2.408299 9.953454 22 C 7.086919 5.395308 5.048080 1.301417 8.877357 23 C 9.194631 7.255798 7.183832 2.306760 7.768978 24 C 9.303121 7.567962 7.258058 1.376907 6.866135 25 C 10.630413 8.981435 8.587111 2.459074 5.390406 26 C 11.808294 10.040077 9.744802 3.736848 4.831879 27 C 13.042198 11.342397 10.981896 4.876310 3.509264 28 C 13.216861 11.692512 11.194055 5.074426 2.595252 29 C 12.183998 10.806027 10.209689 4.228681 3.510613 30 C 10.857540 9.432647 8.869861 2.845151 4.833406 31 C 14.575519 13.098801 12.564725 6.476458 1.159755 32 H 2.150321 2.100299 3.131170 8.566752 16.166476 33 H 2.149884 3.228152 2.129233 7.344519 14.527665 34 H 5.853204 4.203179 4.460213 4.106143 11.182332 35 H 7.479692 6.953244 6.611690 5.421477 10.748685 36 H 6.033218 4.881983 4.038736 2.569386 9.724388 37 H 10.054828 8.033807 8.076882 3.349518 7.731842 38 H 11.850965 9.952674 9.787218 4.090809 5.633324 39 H 13.952032 12.179346 11.880546 5.838951 3.490690 40 H 12.500490 11.281370 10.589221 4.861727 3.493136 41 H 10.081113 8.808340 8.150739 2.477880 5.650070 42 H 3.933008 3.307388 2.068199 4.962138 12.158558 43 H 4.154894 2.792877 2.084976 5.128224 12.475206 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057804 3.615144 1.517752 0.000000 15 C 4.665119 4.126088 2.690407 1.569575 0.000000 16 C 5.054345 5.045628 3.894916 2.590704 1.480374 17 C 5.792053 5.752531 4.993731 3.828187 2.452385 18 C 6.371375 5.898933 5.311702 4.372463 2.813406 19 C 5.845653 4.983864 4.515361 3.891363 2.431946 20 C 4.893557 3.915313 3.184487 2.685755 1.470507 21 C 5.480911 4.795795 2.598837 1.469956 1.583599 22 C 6.613142 6.179075 3.885572 2.621547 2.680582 23 C 8.507391 8.409099 6.088378 4.795004 4.887525 24 C 8.799012 8.383122 6.045440 4.836617 4.720230 25 C 10.198407 9.654529 7.327715 6.190906 5.948859 26 C 11.285727 10.871167 8.492764 7.334805 7.188443 27 C 12.577084 12.064240 9.701469 8.585640 8.356035 28 C 12.885311 12.174730 9.894706 8.853115 8.478005 29 C 11.953529 11.108883 8.921416 7.939130 7.463960 30 C 10.589492 9.805588 7.594224 6.569977 6.133675 31 C 14.281631 13.511545 11.255711 10.248154 9.833338 32 H 1.080193 3.135937 4.463113 4.874483 5.434478 33 H 3.149947 1.079563 2.877022 4.063633 4.431893 34 H 5.117944 5.456198 4.160519 2.759677 2.220106 35 H 7.433667 6.950230 6.347365 5.370230 3.804045 36 H 5.954832 4.895091 2.757273 2.179013 2.211792 37 H 9.280666 9.332886 7.031751 5.736357 5.864530 38 H 11.217914 10.982652 8.579407 7.389062 7.384384 39 H 13.429652 12.999802 10.607469 9.477845 9.305273 40 H 12.378379 11.390169 9.314909 8.419289 7.845105 41 H 9.912728 9.000477 6.897948 5.947638 5.404886 42 H 4.145196 2.666201 1.086451 2.176198 2.903670 43 H 3.903793 3.175359 1.093047 2.120814 3.559832 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770732 2.379686 1.349505 0.000000 20 C 2.440749 2.731049 2.351353 1.335195 0.000000 21 C 2.639735 3.731200 4.051669 3.634795 2.644964 22 C 3.101235 4.133159 4.636590 4.574340 3.861514 23 C 4.748677 5.587715 6.304097 6.610834 6.126782 24 C 4.820597 5.534776 5.942016 6.128604 5.730795 25 C 6.057939 6.586136 6.798593 7.010520 6.774637 26 C 7.172763 7.701334 8.023769 8.331777 8.101818 27 C 8.361927 8.778670 8.965367 9.276321 9.148145 28 C 8.594882 8.893689 8.852263 9.085051 9.063454 29 C 7.698774 7.957189 7.766861 7.897435 7.906123 30 C 6.390241 6.753536 6.663908 6.770628 6.674823 31 C 9.951857 10.174457 10.047363 10.284413 10.336613 32 H 5.584075 6.248946 6.956170 6.584518 5.737139 33 H 5.523381 6.140161 6.039610 4.948778 3.931296 34 H 1.082030 2.111658 3.398284 3.852576 3.429413 35 H 3.306665 2.186947 1.088400 2.159651 3.326932 36 H 3.479173 4.384177 4.366739 3.691850 2.712020 37 H 5.576875 6.360719 7.164729 7.577305 7.136772 38 H 7.271057 7.890272 8.394289 8.754671 8.444485 39 H 9.246307 9.672968 9.930935 10.292225 10.156018 40 H 8.159545 8.315194 7.938175 7.993729 8.096917 41 H 5.799148 6.123730 5.879526 5.861411 5.785038 42 H 4.303933 5.246191 5.267677 4.263361 2.959867 43 H 4.681604 5.881408 6.294674 5.548312 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540012 1.475885 0.000000 26 C 6.093396 4.721548 3.030112 2.508630 1.400382 27 C 7.278538 5.973940 4.411368 3.779826 2.421907 28 C 7.449888 6.309356 5.210815 4.270903 2.795154 29 C 6.489521 5.520478 4.950541 3.764978 2.421746 30 C 5.130019 4.135594 3.768224 2.485830 1.399849 31 C 8.828072 7.727499 6.622266 5.706386 4.230651 32 H 6.306799 7.326950 9.050532 9.462736 10.891039 33 H 5.012073 6.463532 8.798374 8.610862 9.787100 34 H 2.964113 3.082730 4.318837 4.694234 6.024105 35 H 4.879180 5.269228 6.686436 6.235550 6.900068 36 H 1.085153 2.128073 4.478494 3.909080 4.945376 37 H 4.932031 3.482942 1.080072 2.210753 2.943493 38 H 6.288637 4.841096 2.739095 2.738035 2.162194 39 H 8.220133 6.866031 5.073354 4.653928 3.404737 40 H 6.950217 6.156214 5.889922 4.632596 3.404626 41 H 4.479538 3.740983 4.033407 2.677372 2.146821 42 H 2.758499 4.154249 6.488570 6.216928 7.366927 43 H 3.075841 4.110071 6.089244 6.142225 7.427007 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920410 13.238159 13.615093 12.733357 11.359462 33 H 11.057746 12.182160 12.177367 11.042205 9.794338 34 H 6.994757 8.256942 8.663562 7.911279 6.584030 35 H 8.078750 8.898776 8.693072 7.617473 6.647352 36 H 6.249348 7.317700 7.317624 6.245724 4.958564 37 H 2.924277 4.254501 5.284139 5.303613 4.303888 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406543 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609840 9.729644 9.773454 8.703637 7.437249 43 H 8.496286 9.720381 9.999833 9.115118 7.800428 31 32 33 34 35 31 C 0.000000 32 H 15.024427 0.000000 33 H 13.466170 4.165298 0.000000 34 H 10.051918 5.513876 6.078186 0.000000 35 H 9.798370 7.985855 7.036787 4.190486 0.000000 36 H 8.635304 6.878205 4.878374 3.973543 5.126617 37 H 6.624224 9.745086 9.776401 5.020602 7.487366 38 H 4.583604 11.783134 11.263380 6.933085 8.520454 39 H 2.674758 14.053473 13.154442 9.060927 9.851831 40 H 2.675944 13.200018 11.229120 8.494929 7.711969 41 H 4.597454 10.727462 8.922348 6.146771 5.894392 42 H 11.080969 5.194392 2.573178 4.780664 6.249042 43 H 11.362369 4.810604 3.530624 4.759373 7.313349 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588348 2.281590 0.000000 39 H 8.308008 4.708997 2.455021 0.000000 40 H 6.575949 6.321256 4.955649 4.301348 0.000000 41 H 4.178272 4.774436 4.294951 4.954973 2.477011 42 H 2.494201 7.495643 8.824412 10.685728 8.980927 43 H 3.216649 6.968730 8.502617 10.572992 9.570435 41 42 43 41 H 0.000000 42 H 6.641638 0.000000 43 H 7.199677 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248753 0.0642520 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8920863669 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8579692585 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000004 -0.000003 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3255. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1805 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3255. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2498 1751. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001419 -0.000000344 0.000000038 2 9 -0.000000138 -0.000002281 -0.000000162 3 9 -0.000001158 0.000001077 -0.000000017 4 8 0.000001335 0.000000514 0.000000105 5 1 0.000001543 0.000000630 0.000000142 6 7 0.000000309 0.000001811 0.000000113 7 7 0.000001171 0.000001313 0.000000131 8 7 0.000000460 0.000001702 0.000000103 9 7 0.000000031 -0.000000026 0.000000143 10 7 -0.000001466 -0.000001367 -0.000000032 11 6 0.000000964 0.000001288 0.000000147 12 6 -0.000000034 0.000001984 0.000000136 13 6 0.000000419 0.000001745 0.000000012 14 6 0.000000584 0.000000763 0.000000041 15 6 -0.000000378 0.000000047 0.000000055 16 6 0.000000093 -0.000000836 0.000000053 17 6 -0.000000514 -0.000001397 -0.000000117 18 6 -0.000001460 -0.000001361 -0.000000208 19 6 -0.000001739 -0.000000356 -0.000000239 20 6 -0.000001110 0.000000237 0.000000071 21 6 0.000000043 0.000000576 0.000000005 22 6 0.000000392 0.000000132 0.000000093 23 6 0.000001314 -0.000000622 0.000000049 24 6 0.000000557 -0.000000426 -0.000000080 25 6 0.000000082 -0.000000672 -0.000000046 26 6 0.000000546 -0.000000963 0.000000000 27 6 0.000000186 -0.000000967 0.000000012 28 6 -0.000000747 -0.000000961 0.000000051 29 6 -0.000001271 -0.000000823 0.000000063 30 6 -0.000000819 -0.000000508 -0.000000055 31 6 -0.000001021 -0.000001421 -0.000000574 32 1 0.000001473 0.000001074 0.000000134 33 1 -0.000000667 0.000002314 0.000000072 34 1 0.000000788 -0.000000940 0.000000040 35 1 -0.000001832 -0.000001808 -0.000000299 36 1 -0.000000450 0.000001067 0.000000020 37 1 0.000001834 -0.000000994 0.000000047 38 1 0.000001252 -0.000001038 0.000000011 39 1 0.000000579 -0.000001391 -0.000000073 40 1 -0.000001897 -0.000000676 -0.000000168 41 1 -0.000001204 -0.000000294 -0.000000096 42 1 -0.000000307 0.000002016 0.000000109 43 1 0.000000835 0.000002179 0.000000171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002314 RMS 0.000000914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000361 RMS 0.000000073 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= -3.68D-11 DEPred=-1.73D-11 R= 2.13D+00 Trust test= 2.13D+00 RLast= 8.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-1.47532474D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32457 0.67543 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001612 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 -0.00000 0.00000 3.29316 R2 3.24035 -0.00000 0.00000 -0.00000 -0.00000 3.24035 R3 2.53644 -0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 -0.00000 0.00000 -0.00000 0.00000 1.84796 R6 2.60110 0.00000 -0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 0.00000 -0.00000 0.00000 0.00000 2.55982 R8 2.49879 0.00000 -0.00000 0.00000 0.00000 2.49879 R9 2.55997 -0.00000 -0.00000 0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 -0.00000 -0.00000 0.00000 -0.00000 2.53378 R12 2.74550 -0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R14 2.60198 -0.00000 -0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 0.00000 0.00000 0.00000 0.00000 2.19162 R16 2.04127 0.00000 0.00000 -0.00000 0.00000 2.04127 R17 2.04008 -0.00000 -0.00000 0.00000 -0.00000 2.04008 R18 2.86814 0.00000 0.00000 -0.00000 0.00000 2.86814 R19 2.05309 0.00000 -0.00000 0.00000 -0.00000 2.05309 R20 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 -0.00000 0.00000 0.00000 0.00000 2.96607 R22 2.77781 0.00000 -0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 -0.00000 -0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 0.00000 -0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 0.00000 -0.00000 0.00000 -0.00000 2.99257 R26 2.54414 0.00000 0.00000 -0.00000 0.00000 2.54414 R27 2.04474 -0.00000 -0.00000 0.00000 -0.00000 2.04474 R28 2.73954 -0.00000 -0.00000 -0.00000 -0.00000 2.73954 R29 2.55019 0.00000 0.00000 0.00000 0.00000 2.55019 R30 2.05678 -0.00000 0.00000 -0.00000 0.00000 2.05678 R31 2.52315 0.00000 0.00000 0.00000 0.00000 2.52315 R32 2.79137 0.00000 0.00000 -0.00000 0.00000 2.79137 R33 2.05064 0.00000 -0.00000 0.00000 0.00000 2.05064 R34 2.58389 -0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04104 -0.00000 -0.00000 -0.00000 -0.00000 2.04104 R36 2.78902 -0.00000 0.00000 0.00000 0.00000 2.78902 R37 2.64634 -0.00000 0.00000 -0.00000 0.00000 2.64634 R38 2.64533 -0.00000 0.00000 -0.00000 0.00000 2.64533 R39 2.61822 -0.00000 -0.00000 0.00000 -0.00000 2.61822 R40 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 -0.00000 -0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 -0.00000 -0.00000 -0.00000 -0.00000 2.64369 R44 2.71270 -0.00000 -0.00000 -0.00000 -0.00000 2.71270 R45 2.61928 -0.00000 -0.00000 0.00000 -0.00000 2.61928 R46 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.55370 -0.00000 -0.00000 -0.00000 -0.00000 1.55370 A2 1.86579 -0.00000 -0.00000 0.00000 -0.00000 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-0.00186 D109 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D110 3.14149 0.00000 -0.00000 0.00000 0.00000 3.14149 D111 -3.13895 -0.00000 0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 0.00000 -0.00000 -0.00000 0.00163 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 0.000016 0.000004 NO Predicted change in Energy=-3.172884D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695269 5.257328 7.294686 2 9 0 -1.100811 8.022651 3.890973 3 9 0 3.912786 9.708385 3.997488 4 8 0 3.114902 5.640134 4.848035 5 1 0 3.295267 5.419607 3.912555 6 7 0 5.250503 7.453941 0.932560 7 7 0 4.383837 6.031069 2.448329 8 7 0 4.972032 7.081507 3.069426 9 7 0 2.056581 7.510316 8.469264 10 7 0 -0.504566 9.396263 15.391906 11 6 0 4.574701 6.304211 1.169927 12 6 0 5.477671 7.916554 2.150288 13 6 0 4.954537 7.172636 4.519317 14 6 0 3.552128 6.930098 5.046571 15 6 0 2.440547 8.033169 4.940782 16 6 0 1.079870 7.561370 4.598039 17 6 0 0.133639 8.438807 4.214265 18 6 0 0.374062 9.858607 4.381609 19 6 0 1.662494 10.257970 4.341393 20 6 0 2.679070 9.399448 4.452130 21 6 0 3.098839 7.552779 6.298597 22 6 0 2.318437 6.883484 7.359219 23 6 0 1.041563 5.476950 8.864618 24 6 0 1.332562 6.725918 9.338971 25 6 0 0.939174 7.282750 10.647947 26 6 0 0.403060 6.470688 11.655026 27 6 0 0.027910 7.009342 12.875160 28 6 0 0.191236 8.379799 13.107613 29 6 0 0.732450 9.200513 12.112292 30 6 0 1.102089 8.651019 10.894676 31 6 0 -0.193578 8.942237 14.371035 32 1 0 4.213570 5.650003 0.389919 33 1 0 5.989141 8.831496 2.408622 34 1 0 0.850602 6.506690 4.674687 35 1 0 -0.454839 10.488575 4.698906 36 1 0 3.738278 8.328408 6.707346 37 1 0 0.478273 4.686893 9.339035 38 1 0 0.285182 5.404498 11.496210 39 1 0 -0.385004 6.373622 13.649992 40 1 0 0.859546 10.261547 12.294733 41 1 0 1.521801 9.280146 10.118991 42 1 0 5.338638 8.148606 4.802731 43 1 0 5.601550 6.395963 4.935133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200993 0.000000 3 F 5.966641 5.290482 0.000000 4 O 2.854469 4.936050 4.232106 0.000000 5 H 3.745015 5.108992 4.333840 0.977900 0.000000 6 N 7.611928 7.029568 4.033087 4.814732 4.103880 7 N 5.595913 6.010739 4.018014 2.742556 1.924273 8 N 5.649569 6.200009 2.980569 2.947871 2.506854 9 N 2.566346 5.585012 5.317311 4.210810 5.164204 10 N 9.356016 11.598008 12.224696 11.763600 12.729024 11 C 6.848340 6.524459 4.474554 4.012542 3.153011 12 C 6.916854 6.805708 3.011922 4.247659 3.755425 13 C 4.689766 6.146916 2.790622 2.416791 2.488865 14 C 3.361563 4.917206 2.991576 1.376442 1.906189 15 C 3.715050 3.693700 2.421496 2.487966 2.935730 16 C 3.599893 2.338396 3.604961 2.809804 3.156742 17 C 4.695688 1.342226 3.992590 4.137893 4.382065 18 C 5.603871 2.405558 3.562679 5.052254 5.334620 19 C 5.807704 3.582650 2.341821 4.867297 5.124413 20 C 5.119096 4.061769 1.350629 3.805146 4.063247 21 C 2.869024 4.863589 3.256417 2.400542 3.206588 22 C 1.742666 5.001769 4.671537 2.913129 3.869965 23 C 1.714717 5.983938 7.059598 4.523085 5.441085 24 C 2.543111 6.106022 6.639587 4.952188 5.916473 25 C 3.989784 7.096880 7.678196 6.408663 7.374822 26 C 4.706869 8.059202 9.024342 7.374213 8.331596 27 C 6.082051 9.111335 10.059332 8.708558 9.671152 28 C 6.767723 9.313614 9.930230 9.180099 10.146273 29 C 6.299607 8.505192 8.730551 8.433374 9.386105 30 C 4.982864 7.368818 7.522583 7.048313 8.000130 31 C 8.198842 10.559376 11.183009 10.608366 11.574142 32 H 7.360152 6.791868 5.438335 4.591511 3.647647 33 H 7.421969 7.288279 2.757658 4.939310 4.599973 34 H 3.023038 2.592365 4.481788 2.430642 2.781903 35 H 6.223100 2.674102 4.491862 6.022679 6.354218 36 H 3.735021 5.607337 3.046001 3.327529 4.058108 37 H 2.446597 6.580438 8.095887 5.294295 6.157841 38 H 4.434277 8.161822 9.376235 7.229181 8.159208 39 H 6.779644 9.923212 11.079823 9.500621 10.453336 40 H 7.123280 8.915091 8.858473 9.049718 9.981886 41 H 4.918318 6.873689 6.585818 6.600805 7.521223 42 H 5.276691 6.504896 2.261500 3.352535 3.523523 43 H 4.703510 6.975530 3.834481 2.600439 2.705157 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185733 6.622382 6.151584 0.000000 10 N 15.683308 14.239284 13.681914 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815109 15.415072 12 C 1.322301 2.200080 1.340816 7.197106 14.605381 13 C 3.609925 2.432666 1.452858 4.910627 12.367681 14 C 4.481516 2.872430 2.438884 3.779965 11.382649 15 C 4.929220 3.741270 3.288777 3.587617 10.943387 16 C 5.553509 4.228389 4.209020 3.992863 11.062768 17 C 6.158072 5.194219 5.153927 4.760759 11.236712 18 C 6.438791 5.870768 5.529506 5.005424 11.054972 19 C 5.688280 5.371786 4.760343 4.974357 11.293916 20 C 4.773326 4.274041 3.541525 4.482597 11.393606 21 C 5.782195 4.334903 3.762778 2.408298 9.953454 22 C 7.086917 5.395306 5.048080 1.301417 8.877357 23 C 9.194630 7.255798 7.183832 2.306760 7.768978 24 C 9.303120 7.567961 7.258056 1.376907 6.866135 25 C 10.630411 8.981433 8.587109 2.459074 5.390406 26 C 11.808292 10.040075 9.744800 3.736848 4.831879 27 C 13.042196 11.342395 10.981894 4.876311 3.509264 28 C 13.216858 11.692509 11.194052 5.074426 2.595252 29 C 12.183995 10.806025 10.209685 4.228681 3.510613 30 C 10.857537 9.432644 8.869858 2.845151 4.833406 31 C 14.575516 13.098799 12.564721 6.476458 1.159755 32 H 2.150321 2.100299 3.131170 8.566749 16.166475 33 H 2.149884 3.228152 2.129233 7.344517 14.527659 34 H 5.853199 4.203170 4.460209 4.106150 11.182348 35 H 7.479659 6.953218 6.611675 5.421518 10.748761 36 H 6.033214 4.881980 4.038734 2.569384 9.724383 37 H 10.054828 8.033807 8.076883 3.349518 7.731842 38 H 11.850964 9.952673 9.787217 4.090810 5.633324 39 H 13.952029 12.179345 11.880544 5.838951 3.490690 40 H 12.500486 11.281367 10.589216 4.861726 3.493136 41 H 10.081109 8.808337 8.150735 2.477880 5.650069 42 H 3.933008 3.307388 2.068199 4.962135 12.158550 43 H 4.154894 2.792877 2.084976 5.128223 12.475198 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057802 3.615144 1.517752 0.000000 15 C 4.665111 4.126085 2.690408 1.569576 0.000000 16 C 5.054329 5.045621 3.894913 2.590703 1.480374 17 C 5.792022 5.752515 4.993726 3.828185 2.452385 18 C 6.371342 5.898914 5.311699 4.372464 2.813406 19 C 5.845627 4.983848 4.515361 3.891365 2.431947 20 C 4.893543 3.915306 3.184487 2.685755 1.470507 21 C 5.480907 4.795794 2.598838 1.469956 1.583599 22 C 6.613140 6.179074 3.885573 2.621547 2.680583 23 C 8.507391 8.409099 6.088379 4.795004 4.887525 24 C 8.799010 8.383120 6.045438 4.836616 4.720233 25 C 10.198405 9.654526 7.327713 6.190905 5.948864 26 C 11.285725 10.871165 8.492762 7.334804 7.188447 27 C 12.577083 12.064237 9.701466 8.585639 8.356040 28 C 12.885309 12.174727 9.894701 8.853114 8.478012 29 C 11.953526 11.108879 8.921410 7.939129 7.463969 30 C 10.589489 9.805584 7.594220 6.569976 6.133683 31 C 14.281628 13.511541 11.255706 10.248153 9.833345 32 H 1.080193 3.135937 4.463112 4.874480 5.434468 33 H 3.149947 1.079563 2.877022 4.063634 4.431894 34 H 5.117935 5.456196 4.160517 2.759677 2.220106 35 H 7.433631 6.950210 6.347365 5.370233 3.804047 36 H 5.954828 4.895088 2.757275 2.179012 2.211791 37 H 9.280666 9.332886 7.031752 5.736357 5.864530 38 H 11.217913 10.982651 8.579407 7.389062 7.384385 39 H 13.429650 12.999799 10.607467 9.477844 9.305277 40 H 12.378376 11.390164 9.314903 8.419287 7.845115 41 H 9.912726 9.000473 6.897943 5.947638 5.404895 42 H 4.145196 2.666202 1.086450 2.176198 2.903673 43 H 3.903794 3.175359 1.093047 2.120813 3.559834 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770734 2.379687 1.349505 0.000000 20 C 2.440749 2.731049 2.351352 1.335196 0.000000 21 C 2.639736 3.731206 4.051678 3.634803 2.644964 22 C 3.101240 4.133172 4.636606 4.574351 3.861515 23 C 4.748681 5.587729 6.304114 6.610845 6.126783 24 C 4.820608 5.534800 5.942045 6.128623 5.730799 25 C 6.057955 6.586169 6.798632 7.010546 6.774644 26 C 7.172776 7.701364 8.023804 8.331800 8.101824 27 C 8.361943 8.778705 8.965409 9.276348 9.148153 28 C 8.594903 8.893731 8.852314 9.085084 9.063465 29 C 7.698797 7.957236 7.766916 7.897472 7.906136 30 C 6.390263 6.753579 6.663958 6.770662 6.674835 31 C 9.951879 10.174502 10.047417 10.284448 10.336625 32 H 5.584055 6.248910 6.956130 6.584489 5.737124 33 H 5.523378 6.140151 6.039598 4.948768 3.931293 34 H 1.082030 2.111658 3.398284 3.852577 3.429413 35 H 3.306665 2.186946 1.088400 2.159651 3.326932 36 H 3.479174 4.384183 4.366750 3.691859 2.712019 37 H 5.576879 6.360731 7.164744 7.577314 7.136772 38 H 7.271065 7.890293 8.394316 8.754689 8.444489 39 H 9.246321 9.673000 9.930974 10.292251 10.156025 40 H 8.159571 8.315245 7.938236 7.993770 8.096932 41 H 5.799173 6.123776 5.879581 5.861448 5.785051 42 H 4.303934 5.246192 5.267681 4.263365 2.959870 43 H 4.681601 5.881404 6.294674 5.548314 4.218425 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540012 1.475885 0.000000 26 C 6.093396 4.721549 3.030112 2.508630 1.400382 27 C 7.278538 5.973940 4.411368 3.779826 2.421907 28 C 7.449888 6.309356 5.210816 4.270903 2.795154 29 C 6.489520 5.520478 4.950541 3.764978 2.421746 30 C 5.130018 4.135594 3.768224 2.485830 1.399849 31 C 8.828072 7.727499 6.622266 5.706386 4.230650 32 H 6.306795 7.326947 9.050531 9.462734 10.891037 33 H 5.012072 6.463531 8.798374 8.610861 9.787097 34 H 2.964112 3.082731 4.318837 4.694240 6.024114 35 H 4.879194 5.269251 6.686461 6.235590 6.900121 36 H 1.085153 2.128072 4.478494 3.909078 4.945374 37 H 4.932031 3.482942 1.080072 2.210753 2.943493 38 H 6.288637 4.841097 2.739094 2.738035 2.162194 39 H 8.220133 6.866030 5.073354 4.653928 3.404737 40 H 6.950216 6.156214 5.889923 4.632596 3.404626 41 H 4.479538 3.740983 4.033408 2.677372 2.146821 42 H 2.758500 4.154249 6.488569 6.216926 7.366923 43 H 3.075844 4.110073 6.089246 6.142224 7.427004 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721374 32 H 11.920409 13.238157 13.615091 12.733355 11.359460 33 H 11.057744 12.182157 12.177362 11.042200 9.794334 34 H 6.994764 8.256952 8.663576 7.911296 6.584046 35 H 8.078799 8.898833 8.693141 7.617548 6.647420 36 H 6.249347 7.317698 7.317621 6.245719 4.958559 37 H 2.924277 4.254501 5.284139 5.303614 4.303888 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609836 9.729639 9.773448 8.703629 7.437242 43 H 8.496284 9.720377 9.999827 9.115111 7.800422 31 32 33 34 35 31 C 0.000000 32 H 15.024425 0.000000 33 H 13.466165 4.165298 0.000000 34 H 10.051933 5.513865 6.078187 0.000000 35 H 9.798443 7.985812 7.036774 4.190486 0.000000 36 H 8.635300 6.878200 4.878372 3.973541 5.126634 37 H 6.624225 9.745086 9.776401 5.020601 7.487389 38 H 4.583604 11.783132 11.263379 6.933088 8.520493 39 H 2.674758 14.053471 13.154439 9.060935 9.851886 40 H 2.675944 13.200016 11.229114 8.494948 7.712051 41 H 4.597454 10.727460 8.922343 6.146789 5.894465 42 H 11.080961 5.194392 2.573179 4.780665 6.249049 43 H 11.362361 4.810605 3.530624 4.759369 7.313352 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588349 2.281588 0.000000 39 H 8.308007 4.708997 2.455021 0.000000 40 H 6.575943 6.321257 4.955649 4.301348 0.000000 41 H 4.178265 4.774437 4.294951 4.954973 2.477011 42 H 2.494201 7.495643 8.824410 10.685723 8.980918 43 H 3.216654 6.968732 8.502617 10.572989 9.570426 41 42 43 41 H 0.000000 42 H 6.641630 0.000000 43 H 7.199670 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248749 0.0642519 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8918429004 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8577257954 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000001 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 607. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2864 1719. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1312. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3339 1232. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001527 -0.000000281 0.000000099 2 9 -0.000000118 -0.000002262 -0.000000093 3 9 -0.000001338 0.000001020 -0.000000055 4 8 0.000001318 0.000000552 0.000000124 5 1 0.000001547 0.000000621 0.000000132 6 7 0.000000268 0.000001753 0.000000086 7 7 0.000001197 0.000001289 0.000000119 8 7 0.000000443 0.000001688 0.000000181 9 7 -0.000000006 0.000000036 0.000000026 10 7 -0.000001469 -0.000001396 -0.000000165 11 6 0.000001036 0.000001349 0.000000119 12 6 -0.000000061 0.000001980 0.000000076 13 6 0.000000326 0.000001734 0.000000105 14 6 0.000000522 0.000000853 0.000000019 15 6 -0.000000160 0.000000082 -0.000000023 16 6 0.000000111 -0.000000806 -0.000000051 17 6 -0.000000635 -0.000001372 -0.000000129 18 6 -0.000001425 -0.000001309 -0.000000134 19 6 -0.000001631 -0.000000485 -0.000000120 20 6 -0.000001109 0.000000309 -0.000000061 21 6 0.000000051 0.000000542 0.000000058 22 6 0.000000454 0.000000103 -0.000000026 23 6 0.000001348 -0.000000662 0.000000055 24 6 0.000000451 -0.000000486 0.000000034 25 6 0.000000097 -0.000000632 -0.000000028 26 6 0.000000594 -0.000000963 -0.000000010 27 6 0.000000187 -0.000001162 -0.000000035 28 6 -0.000000728 -0.000001045 -0.000000102 29 6 -0.000001230 -0.000000715 -0.000000124 30 6 -0.000000826 -0.000000544 -0.000000084 31 6 -0.000001138 -0.000001237 -0.000000111 32 1 0.000001490 0.000001074 0.000000150 33 1 -0.000000668 0.000002341 0.000000081 34 1 0.000000779 -0.000001003 0.000000000 35 1 -0.000001820 -0.000001830 -0.000000191 36 1 -0.000000470 0.000001034 0.000000022 37 1 0.000001837 -0.000001003 0.000000063 38 1 0.000001286 -0.000001042 0.000000030 39 1 0.000000582 -0.000001392 -0.000000034 40 1 -0.000001941 -0.000000632 -0.000000155 41 1 -0.000001223 -0.000000286 -0.000000094 42 1 -0.000000313 0.000001996 0.000000083 43 1 0.000000857 0.000002185 0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002341 RMS 0.000000916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000021 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= 4.59D-11 DEPred=-3.17D-11 R=-1.45D+00 Trust test=-1.45D+00 RLast= 5.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-9.75542022D-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: 0.77914 0.22086 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000312 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 -0.00000 0.00000 0.00000 3.29316 R2 3.24035 -0.00000 0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 -0.00000 -0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 -0.00000 -0.00000 0.00000 -0.00000 2.55232 R5 1.84796 -0.00000 -0.00000 0.00000 0.00000 1.84796 R6 2.60110 -0.00000 0.00000 -0.00000 0.00000 2.60110 R7 2.55982 -0.00000 -0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 0.00000 -0.00000 0.00000 -0.00000 2.49879 R9 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 -0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 0.00000 -0.00000 0.00000 0.00000 2.45932 R14 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R15 2.19162 0.00000 -0.00000 0.00000 0.00000 2.19162 R16 2.04127 -0.00000 -0.00000 0.00000 0.00000 2.04127 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 -0.00000 -0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 -0.00000 0.00000 -0.00000 0.00000 2.05309 R20 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R21 2.96607 0.00000 -0.00000 -0.00000 -0.00000 2.96607 R22 2.77781 0.00000 0.00000 0.00000 0.00000 2.77781 R23 2.79750 0.00000 0.00000 0.00000 0.00000 2.79750 R24 2.77886 0.00000 0.00000 0.00000 0.00000 2.77886 R25 2.99257 -0.00000 0.00000 0.00000 0.00000 2.99257 R26 2.54414 0.00000 -0.00000 0.00000 0.00000 2.54414 R27 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R28 2.73954 -0.00000 0.00000 -0.00000 0.00000 2.73954 R29 2.55019 0.00000 -0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 -0.00000 -0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 -0.00000 -0.00000 -0.00000 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0.00000 -0.00186 D109 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D110 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 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=-1.636826D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695271 5.257328 7.294685 2 9 0 -1.100814 8.022653 3.890981 3 9 0 3.912783 9.708385 3.997482 4 8 0 3.114902 5.640134 4.848034 5 1 0 3.295269 5.419607 3.912554 6 7 0 5.250504 7.453938 0.932558 7 7 0 4.383840 6.031067 2.448329 8 7 0 4.972033 7.081506 3.069425 9 7 0 2.056582 7.510315 8.469264 10 7 0 -0.504570 9.396263 15.391904 11 6 0 4.574704 6.304207 1.169927 12 6 0 5.477671 7.916553 2.150286 13 6 0 4.954537 7.172638 4.519316 14 6 0 3.552128 6.930099 5.046570 15 6 0 2.440547 8.033170 4.940781 16 6 0 1.079870 7.561371 4.598041 17 6 0 0.133637 8.438808 4.214271 18 6 0 0.374061 9.858608 4.381616 19 6 0 1.662493 10.257970 4.341397 20 6 0 2.679069 9.399449 4.452130 21 6 0 3.098840 7.552780 6.298596 22 6 0 2.318438 6.883484 7.359219 23 6 0 1.041565 5.476949 8.864618 24 6 0 1.332563 6.725918 9.338970 25 6 0 0.939174 7.282749 10.647947 26 6 0 0.403059 6.470688 11.655024 27 6 0 0.027907 7.009343 12.875159 28 6 0 0.191234 8.379799 13.107612 29 6 0 0.732450 9.200513 12.112291 30 6 0 1.102090 8.651018 10.894676 31 6 0 -0.193580 8.942237 14.371033 32 1 0 4.213574 5.649998 0.389919 33 1 0 5.989139 8.831495 2.408619 34 1 0 0.850601 6.506691 4.674687 35 1 0 -0.454838 10.488576 4.698918 36 1 0 3.738279 8.328408 6.707345 37 1 0 0.478275 4.686893 9.339034 38 1 0 0.285180 5.404498 11.496208 39 1 0 -0.385008 6.373623 13.649990 40 1 0 0.859547 10.261547 12.294733 41 1 0 1.521804 9.280145 10.118991 42 1 0 5.338637 8.148608 4.802728 43 1 0 5.601550 6.395965 4.935133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200991 0.000000 3 F 5.966643 5.290481 0.000000 4 O 2.854469 4.936051 4.232106 0.000000 5 H 3.745015 5.108998 4.333839 0.977900 0.000000 6 N 7.611928 7.029577 4.033087 4.814731 4.103879 7 N 5.595912 6.010747 4.018015 2.742556 1.924272 8 N 5.649568 6.200014 2.980570 2.947870 2.506853 9 N 2.566346 5.585007 5.317314 4.210810 5.164205 10 N 9.356016 11.597997 12.224700 11.763600 12.729024 11 C 6.848339 6.524469 4.474554 4.012541 3.153010 12 C 6.916854 6.805714 3.011921 4.247658 3.755423 13 C 4.689766 6.146918 2.790623 2.416791 2.488864 14 C 3.361563 4.917207 2.991577 1.376442 1.906189 15 C 3.715050 3.693701 2.421496 2.487966 2.935730 16 C 3.599892 2.338396 3.604961 2.809805 3.156745 17 C 4.695686 1.342226 3.992589 4.137895 4.382069 18 C 5.603869 2.405558 3.562679 5.052255 5.334624 19 C 5.807702 3.582650 2.341821 4.867297 5.124415 20 C 5.119096 4.061769 1.350629 3.805146 4.063248 21 C 2.869024 4.863587 3.256419 2.400542 3.206588 22 C 1.742666 5.001765 4.671539 2.913129 3.869966 23 C 1.714717 5.983933 7.059600 4.523085 5.441085 24 C 2.543111 6.106015 6.639590 4.952188 5.916473 25 C 3.989784 7.096872 7.678199 6.408663 7.374822 26 C 4.706869 8.059193 9.024345 7.374214 8.331596 27 C 6.082051 9.111325 10.059336 8.708559 9.671153 28 C 6.767723 9.313604 9.930234 9.180099 10.146273 29 C 6.299607 8.505183 8.730554 8.433374 9.386105 30 C 4.982864 7.368810 7.522586 7.048312 8.000130 31 C 8.198842 10.559365 11.183012 10.608366 11.574142 32 H 7.360152 6.791880 5.438335 4.591510 3.647646 33 H 7.421969 7.288282 2.757658 4.939309 4.599972 34 H 3.023038 2.592365 4.481787 2.430643 2.781905 35 H 6.223097 2.674102 4.491862 6.022680 6.354221 36 H 3.735021 5.607335 3.046005 3.327529 4.058108 37 H 2.446597 6.580433 8.095889 5.294294 6.157842 38 H 4.434277 8.161813 9.376239 7.229182 8.159208 39 H 6.779644 9.923201 11.079827 9.500621 10.453336 40 H 7.123280 8.915083 8.858477 9.049718 9.981886 41 H 4.918318 6.873683 6.585822 6.600805 7.521223 42 H 5.276691 6.504896 2.261501 3.352535 3.523523 43 H 4.703510 6.975532 3.834482 2.600440 2.705158 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185735 6.622383 6.151584 0.000000 10 N 15.683310 14.239284 13.681914 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815110 15.415073 12 C 1.322301 2.200080 1.340816 7.197107 14.605382 13 C 3.609925 2.432666 1.452858 4.910627 12.367681 14 C 4.481516 2.872430 2.438884 3.779966 11.382649 15 C 4.929222 3.741273 3.288778 3.587616 10.943386 16 C 5.553513 4.228393 4.209023 3.992861 11.062765 17 C 6.158079 5.194227 5.153932 4.760754 11.236704 18 C 6.438800 5.870775 5.529511 5.005419 11.054962 19 C 5.688287 5.371792 4.760346 4.974354 11.293910 20 C 4.773330 4.274045 3.541527 4.482597 11.393605 21 C 5.782196 4.334903 3.762778 2.408299 9.953454 22 C 7.086917 5.395307 5.048080 1.301417 8.877357 23 C 9.194630 7.255798 7.183832 2.306760 7.768978 24 C 9.303120 7.567961 7.258057 1.376907 6.866135 25 C 10.630411 8.981434 8.587109 2.459074 5.390406 26 C 11.808293 10.040075 9.744801 3.736848 4.831878 27 C 13.042197 11.342395 10.981894 4.876311 3.509264 28 C 13.216859 11.692510 11.194052 5.074426 2.595252 29 C 12.183996 10.806025 10.209686 4.228681 3.510613 30 C 10.857538 9.432645 8.869858 2.845151 4.833406 31 C 14.575517 13.098799 12.564721 6.476458 1.159756 32 H 2.150321 2.100299 3.131170 8.566750 16.166476 33 H 2.149884 3.228152 2.129233 7.344518 14.527661 34 H 5.853200 4.203172 4.460211 4.106149 11.182346 35 H 7.479668 6.953225 6.611680 5.421511 10.748748 36 H 6.033216 4.881981 4.038735 2.569384 9.724384 37 H 10.054827 8.033807 8.076883 3.349518 7.731843 38 H 11.850964 9.952674 9.787218 4.090810 5.633324 39 H 13.952030 12.179345 11.880545 5.838952 3.490690 40 H 12.500488 11.281368 10.589217 4.861726 3.493136 41 H 10.081111 8.808338 8.150735 2.477879 5.650069 42 H 3.933008 3.307388 2.068199 4.962135 12.158551 43 H 4.154894 2.792877 2.084976 5.128222 12.475198 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057803 3.615144 1.517752 0.000000 15 C 4.665113 4.126086 2.690408 1.569576 0.000000 16 C 5.054334 5.045623 3.894914 2.590703 1.480374 17 C 5.792031 5.752520 4.993727 3.828186 2.452385 18 C 6.371351 5.898919 5.311700 4.372464 2.813406 19 C 5.845634 4.983853 4.515361 3.891364 2.431947 20 C 4.893547 3.915308 3.184487 2.685755 1.470507 21 C 5.480908 4.795794 2.598838 1.469956 1.583599 22 C 6.613141 6.179075 3.885573 2.621547 2.680583 23 C 8.507390 8.409099 6.088379 4.795004 4.887525 24 C 8.799010 8.383121 6.045438 4.836617 4.720233 25 C 10.198406 9.654527 7.327713 6.190905 5.948864 26 C 11.285726 10.871166 8.492763 7.334805 7.188446 27 C 12.577083 12.064238 9.701467 8.585640 8.356039 28 C 12.885310 12.174728 9.894702 8.853115 8.478012 29 C 11.953528 11.108880 8.921410 7.939129 7.463969 30 C 10.589490 9.805585 7.594219 6.569976 6.133683 31 C 14.281629 13.511542 11.255706 10.248153 9.833345 32 H 1.080193 3.135937 4.463112 4.874481 5.434471 33 H 3.149947 1.079563 2.877022 4.063634 4.431894 34 H 5.117937 5.456197 4.160518 2.759677 2.220106 35 H 7.433641 6.950216 6.347365 5.370233 3.804047 36 H 5.954829 4.895089 2.757274 2.179012 2.211791 37 H 9.280665 9.332886 7.031752 5.736357 5.864530 38 H 11.217913 10.982652 8.579408 7.389062 7.384385 39 H 13.429651 12.999801 10.607468 9.477845 9.305276 40 H 12.378377 11.390165 9.314903 8.419287 7.845115 41 H 9.912727 9.000474 6.897942 5.947637 5.404895 42 H 4.145196 2.666202 1.086450 2.176198 2.903672 43 H 3.903794 3.175359 1.093047 2.120813 3.559833 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770733 2.379687 1.349505 0.000000 20 C 2.440750 2.731049 2.351353 1.335196 0.000000 21 C 2.639736 3.731205 4.051676 3.634801 2.644964 22 C 3.101239 4.133169 4.636602 4.574349 3.861515 23 C 4.748680 5.587725 6.304110 6.610842 6.126783 24 C 4.820606 5.534795 5.942039 6.128620 5.730799 25 C 6.057952 6.586163 6.798625 7.010542 6.774644 26 C 7.172773 7.701357 8.023796 8.331796 8.101824 27 C 8.361940 8.778697 8.965400 9.276343 9.148152 28 C 8.594900 8.893723 8.852305 9.085078 9.063464 29 C 7.698795 7.957229 7.766908 7.897467 7.906135 30 C 6.390261 6.753573 6.663951 6.770658 6.674834 31 C 9.951876 10.174494 10.047407 10.284442 10.336624 32 H 5.584061 6.248921 6.956141 6.584497 5.737128 33 H 5.523379 6.140154 6.039601 4.948771 3.931295 34 H 1.082030 2.111658 3.398284 3.852577 3.429413 35 H 3.306665 2.186946 1.088400 2.159651 3.326932 36 H 3.479174 4.384182 4.366748 3.691857 2.712020 37 H 5.576877 6.360727 7.164740 7.577312 7.136772 38 H 7.271062 7.890286 8.394308 8.754685 8.444488 39 H 9.246318 9.672992 9.930965 10.292245 10.156024 40 H 8.159568 8.315238 7.938228 7.993765 8.096931 41 H 5.799171 6.123771 5.879575 5.861444 5.785051 42 H 4.303934 5.246191 5.267680 4.263364 2.959869 43 H 4.681602 5.881405 6.294674 5.548313 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540012 1.475885 0.000000 26 C 6.093396 4.721549 3.030112 2.508630 1.400382 27 C 7.278539 5.973940 4.411368 3.779826 2.421907 28 C 7.449888 6.309356 5.210816 4.270903 2.795154 29 C 6.489520 5.520478 4.950541 3.764978 2.421746 30 C 5.130018 4.135594 3.768224 2.485830 1.399849 31 C 8.828072 7.727499 6.622266 5.706386 4.230650 32 H 6.306796 7.326948 9.050530 9.462734 10.891037 33 H 5.012072 6.463531 8.798375 8.610862 9.787098 34 H 2.964112 3.082730 4.318837 4.694239 6.024113 35 H 4.879191 5.269246 6.686455 6.235582 6.900112 36 H 1.085153 2.128072 4.478494 3.909079 4.945374 37 H 4.932031 3.482942 1.080072 2.210753 2.943493 38 H 6.288638 4.841097 2.739094 2.738035 2.162194 39 H 8.220134 6.866031 5.073354 4.653928 3.404737 40 H 6.950216 6.156214 5.889923 4.632596 3.404626 41 H 4.479537 3.740983 4.033408 2.677372 2.146821 42 H 2.758500 4.154249 6.488570 6.216926 7.366923 43 H 3.075843 4.110072 6.089245 6.142223 7.427003 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412595 2.787701 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454822 3.721374 32 H 11.920409 13.238158 13.615092 12.733357 11.359461 33 H 11.057745 12.182159 12.177364 11.042201 9.794335 34 H 6.994762 8.256950 8.663574 7.911295 6.584045 35 H 8.078789 8.898821 8.693129 7.617536 6.647410 36 H 6.249347 7.317699 7.317621 6.245719 4.958559 37 H 2.924277 4.254501 5.284139 5.303614 4.303889 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609838 9.729641 9.773449 8.703629 7.437242 43 H 8.496284 9.720377 9.999827 9.115109 7.800420 31 32 33 34 35 31 C 0.000000 32 H 15.024426 0.000000 33 H 13.466166 4.165298 0.000000 34 H 10.051931 5.513868 6.078187 0.000000 35 H 9.798430 7.985824 7.036778 4.190486 0.000000 36 H 8.635300 6.878201 4.878373 3.973542 5.126630 37 H 6.624225 9.745085 9.776401 5.020600 7.487384 38 H 4.583604 11.783132 11.263381 6.933086 8.520483 39 H 2.674758 14.053471 13.154441 9.060932 9.851873 40 H 2.675944 13.200017 11.229115 8.494947 7.712040 41 H 4.597454 10.727462 8.922344 6.146788 5.894456 42 H 11.080962 5.194392 2.573179 4.780665 6.249047 43 H 11.362361 4.810604 3.530624 4.759371 7.313351 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588350 2.281588 0.000000 39 H 8.308008 4.708997 2.455021 0.000000 40 H 6.575943 6.321257 4.955649 4.301348 0.000000 41 H 4.178265 4.774437 4.294951 4.954973 2.477011 42 H 2.494201 7.495643 8.824412 10.685725 8.980918 43 H 3.216652 6.968732 8.502618 10.572990 9.570424 41 42 43 41 H 0.000000 42 H 6.641630 0.000000 43 H 7.199668 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248750 0.0642519 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8918235026 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8577064004 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1970. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2682 635. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1970. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1805 1312. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 2 cycles NFock= 2 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 0.000001528 -0.000000257 0.000000114 2 9 -0.000000109 -0.000002272 -0.000000117 3 9 -0.000001320 0.000001039 0.000000031 4 8 0.000001332 0.000000570 0.000000120 5 1 0.000001523 0.000000593 0.000000103 6 7 0.000000258 0.000001755 0.000000078 7 7 0.000001177 0.000001294 0.000000122 8 7 0.000000437 0.000001659 0.000000142 9 7 0.000000007 0.000000064 -0.000000014 10 7 -0.000001448 -0.000001401 -0.000000156 11 6 0.000001009 0.000001368 0.000000131 12 6 -0.000000013 0.000001984 0.000000102 13 6 0.000000322 0.000001733 0.000000132 14 6 0.000000537 0.000000861 0.000000101 15 6 -0.000000202 0.000000135 0.000000018 16 6 0.000000114 -0.000000813 -0.000000008 17 6 -0.000000588 -0.000001345 -0.000000165 18 6 -0.000001429 -0.000001360 -0.000000158 19 6 -0.000001650 -0.000000452 -0.000000131 20 6 -0.000001117 0.000000227 -0.000000108 21 6 0.000000059 0.000000551 0.000000039 22 6 0.000000483 0.000000071 -0.000000039 23 6 0.000001321 -0.000000662 0.000000028 24 6 0.000000453 -0.000000513 0.000000056 25 6 0.000000076 -0.000000631 -0.000000027 26 6 0.000000583 -0.000000972 0.000000002 27 6 0.000000197 -0.000001148 -0.000000038 28 6 -0.000000719 -0.000001045 -0.000000098 29 6 -0.000001237 -0.000000721 -0.000000108 30 6 -0.000000840 -0.000000521 -0.000000082 31 6 -0.000001142 -0.000001240 -0.000000138 32 1 0.000001482 0.000001080 0.000000152 33 1 -0.000000658 0.000002342 0.000000081 34 1 0.000000774 -0.000000990 0.000000021 35 1 -0.000001825 -0.000001815 -0.000000233 36 1 -0.000000484 0.000001021 0.000000016 37 1 0.000001830 -0.000001006 0.000000068 38 1 0.000001294 -0.000001047 0.000000030 39 1 0.000000594 -0.000001398 -0.000000033 40 1 -0.000001935 -0.000000632 -0.000000160 41 1 -0.000001222 -0.000000281 -0.000000098 42 1 -0.000000307 0.000001989 0.000000079 43 1 0.000000855 0.000002187 0.000000147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002342 RMS 0.000000915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000026 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= 4.09D-12 DEPred=-1.64D-12 R=-2.50D+00 Trust test=-2.50D+00 RLast= 1.42D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-1.55345250D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99651187D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001724 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 0.00000 -0.00000 -0.00000 3.29316 R2 3.24034 0.00000 0.00000 0.00000 0.00000 3.24035 R3 2.53644 -0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 -0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 0.00000 0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 -0.00000 0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 0.00000 0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 -0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R14 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R15 2.19162 0.00000 0.00000 0.00000 0.00000 2.19162 R16 2.04127 -0.00000 0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 -0.00000 0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 -0.00000 0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 -0.00000 0.00000 0.00000 0.00000 2.96607 R22 2.77781 -0.00000 0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 0.00000 0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 -0.00000 0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 0.00000 0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R27 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R28 2.73954 -0.00000 0.00000 -0.00000 -0.00000 2.73954 R29 2.55019 0.00000 0.00000 0.00000 0.00000 2.55020 R30 2.05678 -0.00000 0.00000 0.00000 0.00000 2.05678 R31 2.52315 -0.00000 0.00000 0.00000 0.00000 2.52315 R32 2.79137 -0.00000 0.00000 0.00000 0.00000 2.79137 R33 2.05064 -0.00000 0.00000 0.00000 0.00000 2.05064 R34 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04104 -0.00000 0.00000 0.00000 0.00000 2.04104 R36 2.78902 0.00000 0.00000 -0.00000 -0.00000 2.78902 R37 2.64634 0.00000 0.00000 -0.00000 -0.00000 2.64634 R38 2.64533 0.00000 0.00000 0.00000 0.00000 2.64533 R39 2.61822 -0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R41 2.64485 -0.00000 0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 0.00000 0.00000 -0.00000 -0.00000 2.64369 R44 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 R45 2.61928 0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.55370 0.00000 0.00000 0.00000 0.00000 1.55370 A2 1.86579 0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79392 -0.00000 0.00000 0.00000 0.00000 1.79392 A4 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A5 1.90961 -0.00000 0.00000 0.00000 0.00000 1.90961 A6 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A7 2.27783 -0.00000 0.00000 -0.00000 -0.00000 2.27783 A8 1.94999 0.00000 0.00000 -0.00000 -0.00000 1.94999 A9 2.00108 0.00000 0.00000 -0.00000 -0.00000 2.00108 A10 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A11 2.12379 -0.00000 0.00000 0.00000 0.00000 2.12379 A12 1.92690 -0.00000 0.00000 -0.00000 -0.00000 1.92690 A13 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A14 2.14415 0.00000 0.00000 0.00000 0.00000 2.14415 A15 1.92600 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A16 1.88853 -0.00000 0.00000 0.00000 0.00000 1.88853 A17 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A18 1.96016 0.00000 0.00000 0.00000 0.00000 1.96016 A19 1.87680 0.00000 0.00000 -0.00000 -0.00000 1.87680 A20 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A21 1.97487 0.00000 0.00000 -0.00000 -0.00000 1.97487 A22 2.00859 0.00000 0.00000 -0.00000 -0.00000 2.00859 A23 2.00633 0.00000 0.00000 0.00000 0.00000 2.00633 A24 2.11608 -0.00000 0.00000 0.00000 0.00000 2.11608 A25 2.10962 -0.00000 0.00000 0.00000 0.00000 2.10963 A26 2.02926 -0.00000 0.00000 -0.00000 -0.00000 2.02925 A27 2.16578 0.00000 0.00000 -0.00000 -0.00000 2.16578 A28 1.94794 -0.00000 0.00000 0.00000 0.00000 1.94794 A29 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A30 2.09364 -0.00000 0.00000 0.00000 0.00000 2.09364 A31 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A32 2.08174 -0.00000 0.00000 0.00000 0.00000 2.08174 A33 2.10196 -0.00000 0.00000 -0.00000 -0.00000 2.10196 A34 2.10946 -0.00000 0.00000 -0.00000 -0.00000 2.10946 A35 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A36 2.08154 -0.00000 0.00000 0.00000 0.00000 2.08154 A37 2.03166 0.00000 0.00000 0.00000 0.00000 2.03167 A38 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 A39 2.17064 -0.00000 0.00000 -0.00000 -0.00000 2.17064 A40 2.13431 0.00000 0.00000 -0.00000 -0.00000 2.13431 A41 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 A42 2.11820 -0.00000 0.00000 -0.00000 -0.00000 2.11820 A43 2.09611 0.00000 0.00000 0.00000 0.00000 2.09611 A44 2.19267 0.00000 0.00000 0.00000 0.00000 2.19267 A45 2.02851 0.00000 0.00000 -0.00000 -0.00000 2.02851 A46 2.13351 0.00000 0.00000 0.00000 0.00000 2.13351 A47 1.92954 -0.00000 0.00000 -0.00000 -0.00000 1.92954 A48 1.94413 -0.00000 0.00000 -0.00000 -0.00000 1.94413 A49 1.99225 -0.00000 0.00000 -0.00000 -0.00000 1.99225 A50 2.19586 0.00000 0.00000 0.00000 0.00000 2.19586 A51 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A52 1.93209 -0.00000 0.00000 -0.00000 -0.00000 1.93209 A53 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A54 2.24820 -0.00000 0.00000 -0.00000 -0.00000 2.24820 A55 1.99670 -0.00000 0.00000 0.00000 0.00000 1.99670 A56 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A57 2.20879 0.00000 0.00000 0.00000 0.00000 2.20879 A58 2.11891 -0.00000 0.00000 -0.00000 -0.00000 2.11891 A59 2.08757 0.00000 0.00000 -0.00000 -0.00000 2.08757 A60 2.07671 0.00000 0.00000 0.00000 0.00000 2.07671 A61 2.10775 -0.00000 0.00000 -0.00000 -0.00000 2.10775 A62 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A63 2.07350 0.00000 0.00000 0.00000 0.00000 2.07351 A64 2.08904 0.00000 0.00000 -0.00000 -0.00000 2.08904 A65 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A66 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A67 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A68 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A69 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A70 2.08932 0.00000 0.00000 -0.00000 -0.00000 2.08932 A71 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A72 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A73 2.10749 -0.00000 0.00000 -0.00000 -0.00000 2.10749 A74 2.07889 0.00000 0.00000 0.00000 0.00000 2.07889 A75 2.09681 -0.00000 0.00000 -0.00000 -0.00000 2.09681 A76 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 A77 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D2 3.13443 -0.00000 0.00000 -0.00000 -0.00000 3.13443 D3 -0.00873 0.00000 0.00000 -0.00000 -0.00000 -0.00873 D4 3.12197 0.00000 0.00000 0.00000 0.00000 3.12197 D5 -0.84940 0.00000 0.00000 -0.00001 -0.00001 -0.84940 D6 1.68805 -0.00000 0.00000 -0.00001 -0.00001 1.68804 D7 2.91111 0.00000 0.00000 -0.00001 -0.00001 2.91110 D8 -0.00816 -0.00000 0.00000 -0.00000 -0.00000 -0.00816 D9 3.13412 -0.00000 0.00000 0.00000 0.00000 3.13412 D10 0.00732 -0.00000 0.00000 -0.00000 -0.00000 0.00732 D11 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13052 D12 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 D13 3.11970 -0.00000 0.00000 -0.00000 -0.00000 3.11970 D14 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.13673 0.00000 0.00000 0.00000 0.00000 -3.13673 D16 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D17 3.13351 0.00000 0.00000 -0.00000 -0.00000 3.13350 D18 -3.12184 0.00000 0.00000 0.00000 0.00000 -3.12184 D19 0.01617 0.00000 0.00000 -0.00000 -0.00000 0.01617 D20 -0.84256 0.00000 0.00000 0.00000 0.00000 -0.84255 D21 -2.99357 0.00000 0.00000 0.00000 0.00000 -2.99357 D22 1.21627 0.00000 0.00000 0.00000 0.00000 1.21627 D23 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-0.22250 D60 -2.56454 -0.00000 0.00000 -0.00001 -0.00001 -2.56455 D61 2.28300 0.00000 0.00000 0.00000 0.00000 2.28300 D62 -0.05905 -0.00000 0.00000 0.00000 0.00000 -0.05905 D63 3.13257 -0.00000 0.00000 -0.00000 -0.00000 3.13256 D64 -0.20337 -0.00000 0.00000 -0.00000 -0.00000 -0.20338 D65 -0.02615 -0.00000 0.00000 -0.00000 -0.00000 -0.02615 D66 2.92110 0.00000 0.00000 -0.00000 -0.00000 2.92110 D67 -2.83580 -0.00000 0.00000 -0.00000 -0.00000 -2.83580 D68 0.48865 -0.00000 0.00000 -0.00000 -0.00000 0.48865 D69 0.49639 -0.00000 0.00000 -0.00000 -0.00000 0.49638 D70 -2.46235 -0.00000 0.00000 -0.00000 -0.00000 -2.46235 D71 -0.26150 0.00000 0.00000 0.00000 0.00000 -0.26149 D72 2.68491 0.00000 0.00000 0.00000 0.00000 2.68491 D73 2.76703 -0.00000 0.00000 0.00001 0.00001 2.76703 D74 -0.25585 -0.00000 0.00000 0.00001 0.00001 -0.25584 D75 -0.07127 0.00000 0.00000 -0.00000 -0.00000 -0.07128 D76 3.05462 -0.00000 0.00000 -0.00001 -0.00001 3.05462 D77 1.26040 0.00000 0.00000 -0.00000 -0.00000 1.26039 D78 -1.89689 -0.00000 0.00000 -0.00000 -0.00000 -1.89690 D79 -2.68653 0.00000 0.00000 -0.00000 -0.00000 -2.68653 D80 0.43937 -0.00000 0.00000 -0.00000 -0.00000 0.43936 D81 0.00837 0.00000 0.00000 0.00000 0.00000 0.00837 D82 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D83 -3.12118 -0.00000 0.00000 0.00000 0.00000 -3.12118 D84 0.01010 0.00000 0.00000 0.00000 0.00000 0.01011 D85 -2.95284 0.00000 0.00000 0.00001 0.00001 -2.95283 D86 0.18928 0.00000 0.00000 0.00001 0.00001 0.18929 D87 0.19949 0.00000 0.00000 0.00001 0.00001 0.19950 D88 -2.94158 0.00000 0.00000 0.00001 0.00001 -2.94157 D89 -3.13219 -0.00000 0.00000 -0.00000 -0.00000 -3.13220 D90 0.02199 -0.00000 0.00000 -0.00000 -0.00000 0.02199 D91 0.00888 -0.00000 0.00000 -0.00000 -0.00000 0.00888 D92 -3.12012 0.00000 0.00000 0.00000 0.00000 -3.12012 D93 3.13415 0.00000 0.00000 0.00000 0.00000 3.13416 D94 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00643 D95 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D96 3.13567 0.00000 0.00000 -0.00000 -0.00000 3.13567 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D99 3.12443 -0.00000 0.00000 -0.00000 -0.00000 3.12443 D100 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D104 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D105 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D110 3.14149 0.00000 0.00000 0.00000 0.00000 3.14150 D111 -3.13895 -0.00000 0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 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 0.000017 0.000004 NO Predicted change in Energy=-6.923086D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695258 5.257330 7.294687 2 9 0 -1.100800 8.022639 3.890932 3 9 0 3.912796 9.708385 3.997510 4 8 0 3.114899 5.640133 4.848039 5 1 0 3.295263 5.419608 3.912557 6 7 0 5.250503 7.453952 0.932567 7 7 0 4.383828 6.031079 2.448331 8 7 0 4.972030 7.081510 3.069432 9 7 0 2.056575 7.510316 8.469266 10 7 0 -0.504545 9.396259 15.391919 11 6 0 4.574693 6.304226 1.169930 12 6 0 5.477674 7.916558 2.150298 13 6 0 4.954536 7.172633 4.519323 14 6 0 3.552126 6.930097 5.046576 15 6 0 2.440544 8.033169 4.940783 16 6 0 1.079872 7.561367 4.598031 17 6 0 0.133645 8.438800 4.214236 18 6 0 0.374064 9.858601 4.381571 19 6 0 1.662496 10.257966 4.341371 20 6 0 2.679071 9.399446 4.452130 21 6 0 3.098834 7.552779 6.298599 22 6 0 2.318429 6.883485 7.359221 23 6 0 1.041553 5.476952 8.864620 24 6 0 1.332555 6.725919 9.338973 25 6 0 0.939171 7.282750 10.647951 26 6 0 0.403065 6.470687 11.655032 27 6 0 0.027920 7.009341 12.875169 28 6 0 0.191244 8.379798 13.107621 29 6 0 0.732451 9.200513 12.112297 30 6 0 1.102084 8.651019 10.894679 31 6 0 -0.193562 8.942234 14.371045 32 1 0 4.213557 5.650024 0.389918 33 1 0 5.989149 8.831495 2.408635 34 1 0 0.850603 6.506687 4.674686 35 1 0 -0.454842 10.488571 4.698851 36 1 0 3.738272 8.328407 6.707349 37 1 0 0.478262 4.686896 9.339036 38 1 0 0.285189 5.404497 11.496217 39 1 0 -0.384988 6.373619 13.650003 40 1 0 0.859546 10.261547 12.294738 41 1 0 1.521791 9.280148 10.118992 42 1 0 5.338641 8.148600 4.802742 43 1 0 5.601546 6.395956 4.935136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201002 0.000000 3 F 5.966636 5.290486 0.000000 4 O 2.854471 4.936042 4.232105 0.000000 5 H 3.745017 5.108973 4.333841 0.977900 0.000000 6 N 7.611930 7.029536 4.033089 4.814734 4.103884 7 N 5.595915 6.010704 4.018011 2.742557 1.924274 8 N 5.649571 6.199988 2.980568 2.947871 2.506856 9 N 2.566346 5.585037 5.317299 4.210810 5.164204 10 N 9.356016 11.598062 12.224683 11.763600 12.729024 11 C 6.848342 6.524418 4.474553 4.012543 3.153014 12 C 6.916857 6.805688 3.011924 4.247661 3.755428 13 C 4.689768 6.146908 2.790618 2.416790 2.488865 14 C 3.361564 4.917203 2.991573 1.376442 1.906189 15 C 3.715050 3.693700 2.421495 2.487967 2.935727 16 C 3.599894 2.338395 3.604964 2.809801 3.156733 17 C 4.695696 1.342226 3.992593 4.137888 4.382049 18 C 5.603881 2.405558 3.562680 5.052251 5.334607 19 C 5.807711 3.582651 2.341821 4.867296 5.124404 20 C 5.119096 4.061769 1.350629 3.805145 4.063243 21 C 2.869024 4.863595 3.256407 2.400541 3.206587 22 C 1.742666 5.001782 4.671527 2.913130 3.869965 23 C 1.714717 5.983959 7.059591 4.523087 5.441086 24 C 2.543111 6.106050 6.639576 4.952189 5.916474 25 C 3.989784 7.096916 7.678184 6.408664 7.374822 26 C 4.706869 8.059244 9.024331 7.374214 8.331596 27 C 6.082051 9.111383 10.059321 8.708559 9.671153 28 C 6.767723 9.313662 9.930217 9.180100 10.146273 29 C 6.299607 8.505235 8.730537 8.433375 9.386105 30 C 4.982864 7.368855 7.522570 7.048314 8.000130 31 C 8.198842 10.559427 11.182995 10.608367 11.574142 32 H 7.360154 6.791818 5.438334 4.591512 3.647648 33 H 7.421972 7.288267 2.757663 4.939312 4.599977 34 H 3.023035 2.592364 4.481792 2.430639 2.781896 35 H 6.223116 2.674100 4.491862 6.022679 6.354205 36 H 3.735022 5.607345 3.045985 3.327529 4.058107 37 H 2.446597 6.580460 8.095880 5.294297 6.157843 38 H 4.434277 8.161862 9.376225 7.229182 8.159208 39 H 6.779644 9.923262 11.079812 9.500621 10.453336 40 H 7.123280 8.915134 8.858459 9.049719 9.981886 41 H 4.918318 6.873721 6.585805 6.600807 7.521223 42 H 5.276691 6.504895 2.261495 3.352534 3.523524 43 H 4.703513 6.975522 3.834477 2.600436 2.705155 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185731 6.622380 6.151583 0.000000 10 N 15.683303 14.239281 13.681909 7.618349 0.000000 11 C 1.354596 1.321116 2.090491 7.815106 15.415068 12 C 1.322301 2.200080 1.340816 7.197105 14.605376 13 C 3.609925 2.432666 1.452858 4.910627 12.367676 14 C 4.481515 2.872427 2.438883 3.779965 11.382648 15 C 4.929214 3.741261 3.288774 3.587618 10.943391 16 C 5.553496 4.228370 4.209011 3.992871 11.062786 17 C 6.158044 5.194189 5.153910 4.760780 11.236753 18 C 6.438759 5.870737 5.529488 5.005450 11.055021 19 C 5.688254 5.371762 4.760328 4.974374 11.293946 20 C 4.773314 4.274027 3.541517 4.482600 11.393613 21 C 5.782192 4.334899 3.762776 2.408298 9.953453 22 C 7.086915 5.395305 5.048079 1.301417 8.877356 23 C 9.194631 7.255799 7.183833 2.306760 7.768979 24 C 9.303118 7.567960 7.258056 1.376907 6.866135 25 C 10.630408 8.981432 8.587107 2.459074 5.390405 26 C 11.808291 10.040074 9.744798 3.736847 4.831878 27 C 13.042193 11.342394 10.981891 4.876310 3.509264 28 C 13.216854 11.692507 11.194048 5.074426 2.595252 29 C 12.183990 10.806022 10.209682 4.228681 3.510612 30 C 10.857533 9.432642 8.869856 2.845151 4.833405 31 C 14.575511 13.098796 12.564717 6.476457 1.159756 32 H 2.150321 2.100299 3.131170 8.566745 16.166471 33 H 2.149884 3.228152 2.129233 7.344516 14.527653 34 H 5.853194 4.203159 4.460205 4.106152 11.182359 35 H 7.479623 6.953187 6.611657 5.421554 10.748829 36 H 6.033210 4.881977 4.038732 2.569383 9.724379 37 H 10.054830 8.033810 8.076885 3.349518 7.731843 38 H 11.850963 9.952673 9.787215 4.090809 5.633324 39 H 13.952027 12.179343 11.880541 5.838951 3.490690 40 H 12.500481 11.281363 10.589213 4.861726 3.493136 41 H 10.081105 8.808334 8.150733 2.477881 5.650069 42 H 3.933009 3.307388 2.068199 4.962133 12.158542 43 H 4.154894 2.792878 2.084976 5.128226 12.475195 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057800 3.615144 1.517752 0.000000 15 C 4.665101 4.126083 2.690409 1.569578 0.000000 16 C 5.054310 5.045614 3.894910 2.590701 1.480373 17 C 5.791987 5.752497 4.993720 3.828183 2.452385 18 C 6.371303 5.898893 5.311696 4.372464 2.813407 19 C 5.845596 4.983832 4.515359 3.891366 2.431949 20 C 4.893527 3.915299 3.184486 2.685755 1.470507 21 C 5.480903 4.795792 2.598839 1.469956 1.583599 22 C 6.613138 6.179074 3.885574 2.621547 2.680584 23 C 8.507392 8.409100 6.088380 4.795004 4.887527 24 C 8.799009 8.383119 6.045438 4.836617 4.720235 25 C 10.198403 9.654524 7.327712 6.190905 5.948867 26 C 11.285724 10.871163 8.492759 7.334803 7.188450 27 C 12.577081 12.064234 9.701462 8.585638 8.356044 28 C 12.885306 12.174723 9.894698 8.853113 8.478016 29 C 11.953522 11.108875 8.921409 7.939129 7.463972 30 C 10.589485 9.805581 7.594220 6.569976 6.133685 31 C 14.281624 13.511536 11.255702 10.248151 9.833349 32 H 1.080193 3.135937 4.463113 4.874478 5.434457 33 H 3.149947 1.079563 2.877022 4.063635 4.431895 34 H 5.117925 5.456195 4.160515 2.759675 2.220106 35 H 7.433589 6.950189 6.347365 5.370237 3.804049 36 H 5.954824 4.895085 2.757276 2.179011 2.211791 37 H 9.280668 9.332888 7.031753 5.736358 5.864531 38 H 11.217913 10.982648 8.579403 7.389060 7.384388 39 H 13.429649 12.999796 10.607462 9.477842 9.305281 40 H 12.378371 11.390160 9.314902 8.419287 7.845118 41 H 9.912721 9.000471 6.897945 5.947638 5.404897 42 H 4.145197 2.666202 1.086450 2.176198 2.903677 43 H 3.903795 3.175358 1.093047 2.120813 3.559836 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770735 2.379688 1.349506 0.000000 20 C 2.440750 2.731049 2.351352 1.335196 0.000000 21 C 2.639737 3.731213 4.051689 3.634811 2.644964 22 C 3.101245 4.133185 4.636623 4.574363 3.861516 23 C 4.748688 5.587746 6.304135 6.610858 6.126785 24 C 4.820618 5.534824 5.942073 6.128641 5.730802 25 C 6.057967 6.586199 6.798667 7.010568 6.774648 26 C 7.172790 7.701396 8.023842 8.331824 8.101830 27 C 8.361959 8.778741 8.965451 9.276374 9.148158 28 C 8.594918 8.893768 8.852358 9.085111 9.063471 29 C 7.698811 7.957269 7.766958 7.897498 7.906141 30 C 6.390275 6.753609 6.663996 6.770686 6.674839 31 C 9.951896 10.174541 10.047463 10.284477 10.336631 32 H 5.584033 6.248868 6.956085 6.584453 5.737105 33 H 5.523376 6.140141 6.039586 4.948759 3.931292 34 H 1.082030 2.111658 3.398283 3.852579 3.429414 35 H 3.306665 2.186945 1.088400 2.159651 3.326932 36 H 3.479176 4.384191 4.366764 3.691869 2.712019 37 H 5.576886 6.360748 7.164764 7.577327 7.136774 38 H 7.271079 7.890324 8.394351 8.754711 8.444493 39 H 9.246338 9.673038 9.931017 10.292278 10.156031 40 H 8.159584 8.315278 7.938278 7.993797 8.096937 41 H 5.799182 6.123802 5.879616 5.861470 5.785054 42 H 4.303935 5.246192 5.267685 4.263370 2.959874 43 H 4.681598 5.881399 6.294673 5.548315 4.218425 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889206 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863529 3.588525 2.540012 1.475885 0.000000 26 C 6.093395 4.721548 3.030112 2.508630 1.400382 27 C 7.278537 5.973940 4.411369 3.779826 2.421907 28 C 7.449887 6.309356 5.210816 4.270903 2.795154 29 C 6.489520 5.520478 4.950541 3.764978 2.421746 30 C 5.130018 4.135594 3.768224 2.485830 1.399849 31 C 8.828071 7.727498 6.622266 5.706385 4.230650 32 H 6.306790 7.326944 9.050532 9.462732 10.891035 33 H 5.012072 6.463531 8.798375 8.610860 9.787095 34 H 2.964110 3.082730 4.318839 4.694243 6.024120 35 H 4.879209 5.269274 6.686490 6.235629 6.900170 36 H 1.085153 2.128072 4.478493 3.909077 4.945372 37 H 4.932031 3.482942 1.080072 2.210753 2.943493 38 H 6.288636 4.841096 2.739095 2.738035 2.162194 39 H 8.220132 6.866030 5.073355 4.653928 3.404737 40 H 6.950217 6.156214 5.889923 4.632596 3.404626 41 H 4.479538 3.740984 4.033407 2.677372 2.146821 42 H 2.758501 4.154249 6.488568 6.216924 7.366919 43 H 3.075848 4.110077 6.089249 6.142227 7.427005 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454822 3.721374 32 H 11.920408 13.238156 13.615088 12.733351 11.359456 33 H 11.057740 12.182153 12.177358 11.042196 9.794331 34 H 6.994771 8.256961 8.663585 7.911303 6.584051 35 H 8.078852 8.898892 8.693203 7.617607 6.647473 36 H 6.249344 7.317694 7.317618 6.245717 4.958558 37 H 2.924278 4.254502 5.284140 5.303614 4.303888 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609831 9.729633 9.773442 8.703625 7.437240 43 H 8.496282 9.720375 9.999826 9.115112 7.800425 31 32 33 34 35 31 C 0.000000 32 H 15.024422 0.000000 33 H 13.466159 4.165298 0.000000 34 H 10.051943 5.513852 6.078189 0.000000 35 H 9.798508 7.985761 7.036761 4.190485 0.000000 36 H 8.635296 6.878195 4.878370 3.973540 5.126653 37 H 6.624225 9.745089 9.776402 5.020602 7.487418 38 H 4.583604 11.783134 11.263376 6.933096 8.520542 39 H 2.674758 14.053471 13.154434 9.060945 9.851946 40 H 2.675944 13.200010 11.229110 8.494954 7.712111 41 H 4.597454 10.727454 8.922342 6.146791 5.894514 42 H 11.080954 5.194392 2.573180 4.780665 6.249055 43 H 11.362359 4.810606 3.530623 4.759366 7.313355 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588345 2.281591 0.000000 39 H 8.308003 4.708999 2.455021 0.000000 40 H 6.575941 6.321256 4.955649 4.301348 0.000000 41 H 4.178265 4.774436 4.294951 4.954973 2.477011 42 H 2.494201 7.495642 8.824403 10.685715 8.980915 43 H 3.216660 6.968735 8.502614 10.572985 9.570429 41 42 43 41 H 0.000000 42 H 6.641630 0.000000 43 H 7.199676 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248747 0.0642518 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8916703335 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8575532270 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000005 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 3460 2683. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1312. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2553 1770. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001525 -0.000000412 0.000000004 2 9 -0.000000257 -0.000002262 -0.000000067 3 9 -0.000001253 0.000001013 -0.000000210 4 8 0.000001316 0.000000514 0.000000132 5 1 0.000001557 0.000000660 0.000000167 6 7 0.000000316 0.000001863 0.000000156 7 7 0.000001163 0.000001204 0.000000158 8 7 0.000000521 0.000001713 0.000000046 9 7 -0.000000041 -0.000000133 0.000000126 10 7 -0.000001487 -0.000001427 -0.000000261 11 6 0.000001114 0.000001292 0.000000215 12 6 -0.000000180 0.000002030 0.000000040 13 6 0.000000366 0.000001744 0.000000047 14 6 0.000000390 0.000000664 -0.000000035 15 6 -0.000000229 0.000000084 -0.000000118 16 6 0.000000066 -0.000000806 -0.000000101 17 6 -0.000000375 -0.000001595 -0.000000031 18 6 -0.000001331 -0.000001134 -0.000000065 19 6 -0.000001680 -0.000000422 -0.000000062 20 6 -0.000001225 0.000000275 -0.000000054 21 6 0.000000034 0.000000613 0.000000047 22 6 0.000000418 0.000000197 0.000000196 23 6 0.000001367 -0.000000610 0.000000120 24 6 0.000000561 -0.000000279 -0.000000120 25 6 0.000000105 -0.000000671 -0.000000032 26 6 0.000000626 -0.000000921 -0.000000121 27 6 0.000000150 -0.000001345 -0.000000085 28 6 -0.000000701 -0.000001079 -0.000000217 29 6 -0.000001142 -0.000000623 -0.000000271 30 6 -0.000000788 -0.000000641 -0.000000120 31 6 -0.000001224 -0.000001084 0.000000258 32 1 0.000001508 0.000001062 0.000000151 33 1 -0.000000692 0.000002314 0.000000064 34 1 0.000000816 -0.000000924 -0.000000063 35 1 -0.000001846 -0.000001826 -0.000000128 36 1 -0.000000496 0.000001086 0.000000042 37 1 0.000001834 -0.000001012 0.000000053 38 1 0.000001262 -0.000001021 0.000000038 39 1 0.000000525 -0.000001389 0.000000001 40 1 -0.000001936 -0.000000609 -0.000000117 41 1 -0.000001214 -0.000000309 -0.000000055 42 1 -0.000000299 0.000002033 0.000000078 43 1 0.000000858 0.000002173 0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002314 RMS 0.000000919 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 0.000000090 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= -6.32D-11 DEPred=-6.92D-12 R= 9.13D+00 Trust test= 9.13D+00 RLast= 7.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-2.00387371D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20231 0.79769 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001453 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 -0.00000 0.00000 3.29316 R2 3.24035 -0.00000 -0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 0.00000 -0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 0.00000 -0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 -0.00000 -0.00000 0.00000 -0.00000 1.84796 R6 2.60110 -0.00000 0.00000 -0.00000 0.00000 2.60110 R7 2.55982 0.00000 0.00000 0.00000 0.00000 2.55982 R8 2.49879 -0.00000 -0.00000 0.00000 -0.00000 2.49879 R9 2.55997 -0.00000 0.00000 -0.00000 0.00000 2.55997 R10 2.49655 -0.00000 -0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 -0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 -0.00000 -0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 -0.00000 -0.00000 0.00000 0.00000 2.45932 R14 2.60198 -0.00000 -0.00000 0.00000 -0.00000 2.60198 R15 2.19162 -0.00000 -0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 -0.00000 0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 -0.00000 -0.00000 0.00000 -0.00000 2.04008 R18 2.86814 0.00000 0.00000 -0.00000 0.00000 2.86814 R19 2.05309 0.00000 0.00000 -0.00000 0.00000 2.05309 R20 2.06556 0.00000 0.00000 -0.00000 0.00000 2.06556 R21 2.96607 0.00000 -0.00000 0.00000 -0.00000 2.96607 R22 2.77781 0.00000 0.00000 -0.00000 0.00000 2.77781 R23 2.79750 -0.00000 0.00000 -0.00000 0.00000 2.79750 R24 2.77886 0.00000 0.00000 -0.00000 0.00000 2.77886 R25 2.99257 -0.00000 0.00000 0.00000 0.00000 2.99257 R26 2.54414 -0.00000 -0.00000 0.00000 -0.00000 2.54414 R27 2.04474 -0.00000 -0.00000 0.00000 0.00000 2.04474 R28 2.73954 0.00000 0.00000 -0.00000 0.00000 2.73954 R29 2.55020 -0.00000 -0.00000 0.00000 -0.00000 2.55020 R30 2.05678 0.00000 -0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 -0.00000 -0.00000 0.00000 -0.00000 2.52315 R32 2.79137 0.00000 -0.00000 -0.00000 -0.00000 2.79137 R33 2.05064 0.00000 -0.00000 0.00000 -0.00000 2.05064 R34 2.58389 -0.00000 -0.00000 -0.00000 -0.00000 2.58389 R35 2.04104 -0.00000 -0.00000 0.00000 -0.00000 2.04104 R36 2.78902 -0.00000 0.00000 -0.00000 -0.00000 2.78902 R37 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R38 2.64533 -0.00000 -0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 0.00000 -0.00000 0.00000 0.00000 2.61822 R40 2.04918 -0.00000 -0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R42 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R43 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R44 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R47 2.04723 -0.00000 -0.00000 -0.00000 -0.00000 2.04723 A1 1.55370 -0.00000 -0.00000 0.00000 -0.00000 1.55370 A2 1.86579 -0.00000 0.00000 0.00000 0.00000 1.86579 A3 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0.00000 0.02199 D91 0.00888 0.00000 0.00000 -0.00000 0.00000 0.00888 D92 -3.12012 -0.00000 -0.00000 0.00000 -0.00000 -3.12012 D93 3.13416 -0.00000 -0.00000 0.00000 -0.00000 3.13415 D94 -0.00643 -0.00000 -0.00000 0.00000 -0.00000 -0.00644 D95 -0.00693 -0.00000 -0.00000 0.00000 -0.00000 -0.00693 D96 3.13567 0.00000 0.00000 -0.00000 0.00000 3.13567 D97 -0.00477 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14008 -0.00000 -0.00000 0.00000 -0.00000 -3.14008 D99 3.12443 0.00000 0.00000 -0.00000 0.00000 3.12443 D100 -0.01088 0.00000 0.00000 -0.00000 0.00000 -0.01088 D101 -0.00138 -0.00000 -0.00000 0.00000 -0.00000 -0.00138 D102 -3.13954 -0.00000 -0.00000 0.00000 -0.00000 -3.13954 D103 3.13395 0.00000 0.00000 -0.00000 0.00000 3.13395 D104 -0.00421 -0.00000 -0.00000 0.00000 -0.00000 -0.00421 D105 0.00330 0.00000 0.00000 -0.00000 0.00000 0.00330 D106 -3.14002 -0.00000 -0.00000 0.00000 -0.00000 -3.14002 D107 3.14145 0.00000 0.00000 -0.00000 0.00000 3.14146 D108 -0.00186 0.00000 0.00000 -0.00000 0.00000 -0.00186 D109 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D110 3.14150 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D111 -3.13895 0.00000 0.00000 -0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 -0.00000 0.00000 -0.00000 0.00163 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 0.000015 0.000004 NO Predicted change in Energy=-3.723009D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695271 5.257327 7.294686 2 9 0 -1.100811 8.022652 3.890975 3 9 0 3.912787 9.708385 3.997489 4 8 0 3.114901 5.640134 4.848034 5 1 0 3.295267 5.419607 3.912554 6 7 0 5.250503 7.453942 0.932559 7 7 0 4.383836 6.031069 2.448329 8 7 0 4.972032 7.081506 3.069425 9 7 0 2.056581 7.510315 8.469264 10 7 0 -0.504567 9.396264 15.391905 11 6 0 4.574700 6.304212 1.169927 12 6 0 5.477671 7.916554 2.150288 13 6 0 4.954537 7.172635 4.519316 14 6 0 3.552128 6.930098 5.046571 15 6 0 2.440547 8.033169 4.940783 16 6 0 1.079871 7.561371 4.598040 17 6 0 0.133639 8.438808 4.214266 18 6 0 0.374063 9.858608 4.381610 19 6 0 1.662495 10.257970 4.341394 20 6 0 2.679071 9.399448 4.452131 21 6 0 3.098840 7.552778 6.298597 22 6 0 2.318438 6.883483 7.359219 23 6 0 1.041564 5.476949 8.864619 24 6 0 1.332562 6.725917 9.338971 25 6 0 0.939173 7.282749 10.647947 26 6 0 0.403062 6.470688 11.655026 27 6 0 0.027911 7.009342 12.875161 28 6 0 0.191235 8.379800 13.107612 29 6 0 0.732447 9.200514 12.112290 30 6 0 1.102086 8.651019 10.894674 31 6 0 -0.193579 8.942238 14.371034 32 1 0 4.213568 5.650005 0.389918 33 1 0 5.989141 8.831495 2.408622 34 1 0 0.850602 6.506691 4.674688 35 1 0 -0.454837 10.488577 4.698908 36 1 0 3.738279 8.328406 6.707346 37 1 0 0.478275 4.686892 9.339036 38 1 0 0.285186 5.404497 11.496212 39 1 0 -0.385001 6.373622 13.649993 40 1 0 0.859541 10.261548 12.294730 41 1 0 1.521796 9.280146 10.118988 42 1 0 5.338639 8.148605 4.802731 43 1 0 5.601550 6.395962 4.935132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200995 0.000000 3 F 5.966642 5.290482 0.000000 4 O 2.854470 4.936049 4.232106 0.000000 5 H 3.745016 5.108993 4.333840 0.977900 0.000000 6 N 7.611928 7.029568 4.033088 4.814732 4.103880 7 N 5.595913 6.010739 4.018014 2.742556 1.924273 8 N 5.649569 6.200009 2.980569 2.947871 2.506854 9 N 2.566346 5.585011 5.317310 4.210810 5.164205 10 N 9.356017 11.598005 12.224694 11.763600 12.729024 11 C 6.848340 6.524459 4.474554 4.012542 3.153011 12 C 6.916854 6.805708 3.011922 4.247659 3.755424 13 C 4.689766 6.146916 2.790622 2.416791 2.488865 14 C 3.361563 4.917206 2.991576 1.376442 1.906189 15 C 3.715051 3.693700 2.421496 2.487966 2.935730 16 C 3.599894 2.338395 3.604962 2.809804 3.156743 17 C 4.695690 1.342226 3.992590 4.137893 4.382065 18 C 5.603873 2.405558 3.562679 5.052254 5.334621 19 C 5.807705 3.582650 2.341821 4.867297 5.124413 20 C 5.119097 4.061769 1.350629 3.805146 4.063248 21 C 2.869024 4.863589 3.256417 2.400541 3.206588 22 C 1.742666 5.001768 4.671536 2.913129 3.869966 23 C 1.714717 5.983938 7.059598 4.523086 5.441086 24 C 2.543111 6.106020 6.639586 4.952188 5.916474 25 C 3.989784 7.096877 7.678195 6.408663 7.374822 26 C 4.706869 8.059201 9.024341 7.374214 8.331597 27 C 6.082051 9.111334 10.059331 8.708559 9.671153 28 C 6.767723 9.313611 9.930228 9.180100 10.146273 29 C 6.299607 8.505187 8.730549 8.433374 9.386105 30 C 4.982864 7.368813 7.522581 7.048313 8.000130 31 C 8.198842 10.559372 11.183007 10.608367 11.574143 32 H 7.360153 6.791868 5.438336 4.591511 3.647646 33 H 7.421970 7.288279 2.757659 4.939310 4.599973 34 H 3.023039 2.592365 4.481788 2.430642 2.781904 35 H 6.223102 2.674102 4.491862 6.022679 6.354218 36 H 3.735021 5.607337 3.046001 3.327529 4.058108 37 H 2.446597 6.580439 8.095887 5.294295 6.157842 38 H 4.434277 8.161823 9.376235 7.229182 8.159209 39 H 6.779644 9.923212 11.079822 9.500621 10.453337 40 H 7.123280 8.915085 8.858471 9.049718 9.981886 41 H 4.918318 6.873683 6.585816 6.600805 7.521223 42 H 5.276690 6.504896 2.261500 3.352535 3.523523 43 H 4.703510 6.975530 3.834481 2.600439 2.705157 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185733 6.622382 6.151584 0.000000 10 N 15.683308 14.239284 13.681913 7.618349 0.000000 11 C 1.354596 1.321116 2.090491 7.815109 15.415071 12 C 1.322301 2.200080 1.340816 7.197107 14.605381 13 C 3.609925 2.432666 1.452858 4.910627 12.367681 14 C 4.481516 2.872430 2.438884 3.779966 11.382649 15 C 4.929220 3.741271 3.288777 3.587616 10.943386 16 C 5.553509 4.228389 4.209020 3.992861 11.062766 17 C 6.158072 5.194220 5.153928 4.760757 11.236710 18 C 6.438791 5.870767 5.529506 5.005423 11.054969 19 C 5.688280 5.371786 4.760342 4.974356 11.293914 20 C 4.773327 4.274041 3.541525 4.482597 11.393604 21 C 5.782195 4.334903 3.762778 2.408299 9.953454 22 C 7.086917 5.395306 5.048080 1.301417 8.877357 23 C 9.194631 7.255798 7.183832 2.306760 7.768979 24 C 9.303120 7.567961 7.258057 1.376907 6.866135 25 C 10.630410 8.981433 8.587109 2.459074 5.390406 26 C 11.808293 10.040075 9.744800 3.736848 4.831879 27 C 13.042196 11.342395 10.981894 4.876310 3.509264 28 C 13.216858 11.692509 11.194052 5.074426 2.595252 29 C 12.183994 10.806024 10.209685 4.228681 3.510613 30 C 10.857536 9.432644 8.869858 2.845151 4.833406 31 C 14.575515 13.098799 12.564721 6.476458 1.159755 32 H 2.150321 2.100299 3.131170 8.566749 16.166474 33 H 2.149884 3.228152 2.129233 7.344517 14.527658 34 H 5.853199 4.203170 4.460210 4.106148 11.182346 35 H 7.479659 6.953218 6.611675 5.421517 10.748758 36 H 6.033214 4.881980 4.038734 2.569384 9.724383 37 H 10.054828 8.033808 8.076883 3.349518 7.731843 38 H 11.850964 9.952674 9.787217 4.090809 5.633324 39 H 13.952029 12.179345 11.880544 5.838951 3.490690 40 H 12.500485 11.281367 10.589216 4.861726 3.493136 41 H 10.081109 8.808337 8.150735 2.477880 5.650069 42 H 3.933008 3.307388 2.068199 4.962135 12.158549 43 H 4.154894 2.792877 2.084976 5.128223 12.475199 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057802 3.615144 1.517752 0.000000 15 C 4.665111 4.126085 2.690408 1.569576 0.000000 16 C 5.054329 5.045621 3.894913 2.590703 1.480374 17 C 5.792023 5.752515 4.993726 3.828185 2.452385 18 C 6.371342 5.898914 5.311699 4.372464 2.813406 19 C 5.845626 4.983848 4.515361 3.891365 2.431948 20 C 4.893543 3.915306 3.184487 2.685755 1.470507 21 C 5.480907 4.795794 2.598838 1.469956 1.583599 22 C 6.613140 6.179074 3.885573 2.621547 2.680583 23 C 8.507391 8.409099 6.088379 4.795004 4.887526 24 C 8.799010 8.383120 6.045439 4.836617 4.720233 25 C 10.198405 9.654526 7.327713 6.190905 5.948864 26 C 11.285725 10.871165 8.492762 7.334805 7.188446 27 C 12.577083 12.064237 9.701466 8.585639 8.356039 28 C 12.885309 12.174726 9.894702 8.853114 8.478011 29 C 11.953526 11.108878 8.921411 7.939129 7.463967 30 C 10.589489 9.805584 7.594220 6.569977 6.133681 31 C 14.281628 13.511540 11.255706 10.248153 9.833344 32 H 1.080193 3.135937 4.463112 4.874480 5.434469 33 H 3.149947 1.079563 2.877022 4.063634 4.431894 34 H 5.117935 5.456197 4.160517 2.759677 2.220106 35 H 7.433631 6.950210 6.347365 5.370234 3.804047 36 H 5.954828 4.895088 2.757274 2.179012 2.211791 37 H 9.280666 9.332886 7.031752 5.736358 5.864530 38 H 11.217914 10.982651 8.579407 7.389062 7.384385 39 H 13.429651 12.999799 10.607466 9.477844 9.305277 40 H 12.378375 11.390164 9.314904 8.419287 7.845113 41 H 9.912725 9.000473 6.897944 5.947638 5.404893 42 H 4.145196 2.666202 1.086450 2.176198 2.903673 43 H 3.903794 3.175359 1.093047 2.120813 3.559834 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770734 2.379687 1.349505 0.000000 20 C 2.440750 2.731049 2.351353 1.335196 0.000000 21 C 2.639736 3.731206 4.051679 3.634803 2.644964 22 C 3.101240 4.133172 4.636606 4.574351 3.861515 23 C 4.748681 5.587729 6.304115 6.610846 6.126784 24 C 4.820607 5.534799 5.942044 6.128623 5.730799 25 C 6.057953 6.586168 6.798630 7.010545 6.774643 26 C 7.172776 7.701363 8.023803 8.331800 8.101824 27 C 8.361942 8.778704 8.965408 9.276347 9.148152 28 C 8.594901 8.893729 8.852311 9.085082 9.063463 29 C 7.698794 7.957232 7.766912 7.897469 7.906133 30 C 6.390260 6.753575 6.663955 6.770659 6.674833 31 C 9.951877 10.174499 10.047414 10.284446 10.336623 32 H 5.584055 6.248911 6.956130 6.584488 5.737124 33 H 5.523378 6.140151 6.039598 4.948768 3.931293 34 H 1.082030 2.111658 3.398284 3.852577 3.429414 35 H 3.306665 2.186946 1.088400 2.159651 3.326932 36 H 3.479174 4.384184 4.366751 3.691859 2.712019 37 H 5.576879 6.360732 7.164745 7.577315 7.136773 38 H 7.271066 7.890294 8.394317 8.754689 8.444489 39 H 9.246321 9.673000 9.930973 10.292250 10.156024 40 H 8.159567 8.315240 7.938231 7.993766 8.096929 41 H 5.799168 6.123771 5.879576 5.861444 5.785049 42 H 4.303934 5.246192 5.267681 4.263365 2.959870 43 H 4.681601 5.881404 6.294674 5.548314 4.218425 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540012 1.475885 0.000000 26 C 6.093396 4.721549 3.030112 2.508630 1.400382 27 C 7.278538 5.973940 4.411368 3.779826 2.421907 28 C 7.449888 6.309356 5.210816 4.270903 2.795154 29 C 6.489520 5.520478 4.950541 3.764978 2.421746 30 C 5.130018 4.135594 3.768224 2.485830 1.399849 31 C 8.828072 7.727499 6.622266 5.706386 4.230650 32 H 6.306794 7.326947 9.050531 9.462734 10.891037 33 H 5.012072 6.463531 8.798375 8.610861 9.787097 34 H 2.964111 3.082730 4.318837 4.694239 6.024113 35 H 4.879195 5.269251 6.686462 6.235590 6.900120 36 H 1.085153 2.128072 4.478494 3.909079 4.945374 37 H 4.932031 3.482942 1.080072 2.210753 2.943493 38 H 6.288637 4.841097 2.739095 2.738035 2.162194 39 H 8.220133 6.866030 5.073354 4.653928 3.404737 40 H 6.950216 6.156214 5.889923 4.632596 3.404626 41 H 4.479538 3.740983 4.033408 2.677372 2.146821 42 H 2.758500 4.154249 6.488569 6.216926 7.366923 43 H 3.075844 4.110073 6.089246 6.142225 7.427005 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920409 13.238158 13.615091 12.733355 11.359459 33 H 11.057743 12.182157 12.177362 11.042200 9.794334 34 H 6.994763 8.256950 8.663574 7.911293 6.584043 35 H 8.078799 8.898832 8.693138 7.617544 6.647416 36 H 6.249346 7.317698 7.317621 6.245720 4.958559 37 H 2.924277 4.254502 5.284139 5.303614 4.303888 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609836 9.729639 9.773448 8.703629 7.437242 43 H 8.496284 9.720378 9.999828 9.115112 7.800423 31 32 33 34 35 31 C 0.000000 32 H 15.024425 0.000000 33 H 13.466164 4.165298 0.000000 34 H 10.051931 5.513865 6.078187 0.000000 35 H 9.798440 7.985811 7.036774 4.190486 0.000000 36 H 8.635300 6.878200 4.878372 3.973541 5.126635 37 H 6.624225 9.745087 9.776401 5.020601 7.487391 38 H 4.583604 11.783133 11.263379 6.933088 8.520495 39 H 2.674758 14.053472 13.154439 9.060934 9.851886 40 H 2.675944 13.200015 11.229113 8.494944 7.712045 41 H 4.597454 10.727459 8.922343 6.146785 5.894459 42 H 11.080961 5.194392 2.573179 4.780665 6.249048 43 H 11.362362 4.810605 3.530624 4.759370 7.313352 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588348 2.281589 0.000000 39 H 8.308006 4.708998 2.455021 0.000000 40 H 6.575943 6.321257 4.955649 4.301348 0.000000 41 H 4.178266 4.774437 4.294951 4.954973 2.477011 42 H 2.494201 7.495642 8.824409 10.685723 8.980918 43 H 3.216654 6.968732 8.502617 10.572989 9.570428 41 42 43 41 H 0.000000 42 H 6.641631 0.000000 43 H 7.199672 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248749 0.0642519 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8918422886 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8577251838 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000004 -0.000004 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1509. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1241 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1509. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3225 3091. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001523 -0.000000261 0.000000080 2 9 -0.000000209 -0.000002267 -0.000000124 3 9 -0.000001283 0.000001037 -0.000000070 4 8 0.000001345 0.000000516 0.000000119 5 1 0.000001534 0.000000639 0.000000135 6 7 0.000000308 0.000001808 0.000000178 7 7 0.000001134 0.000001244 0.000000149 8 7 0.000000490 0.000001730 0.000000082 9 7 0.000000030 -0.000000005 -0.000000018 10 7 -0.000001459 -0.000001408 -0.000000175 11 6 0.000001046 0.000001340 0.000000126 12 6 -0.000000079 0.000001985 0.000000043 13 6 0.000000394 0.000001735 0.000000076 14 6 0.000000475 0.000000789 0.000000071 15 6 -0.000000333 0.000000104 -0.000000043 16 6 0.000000137 -0.000000822 -0.000000019 17 6 -0.000000446 -0.000001527 -0.000000070 18 6 -0.000001494 -0.000001310 -0.000000159 19 6 -0.000001609 -0.000000316 -0.000000161 20 6 -0.000001071 0.000000171 0.000000010 21 6 0.000000015 0.000000588 0.000000079 22 6 0.000000445 0.000000107 0.000000018 23 6 0.000001334 -0.000000660 0.000000045 24 6 0.000000478 -0.000000460 0.000000015 25 6 0.000000080 -0.000000653 -0.000000021 26 6 0.000000582 -0.000000955 -0.000000014 27 6 0.000000187 -0.000001174 -0.000000052 28 6 -0.000000713 -0.000001049 -0.000000121 29 6 -0.000001220 -0.000000716 -0.000000125 30 6 -0.000000826 -0.000000531 -0.000000074 31 6 -0.000001148 -0.000001217 -0.000000087 32 1 0.000001483 0.000001072 0.000000147 33 1 -0.000000683 0.000002300 0.000000068 34 1 0.000000795 -0.000000903 0.000000002 35 1 -0.000001852 -0.000001797 -0.000000211 36 1 -0.000000476 0.000001035 0.000000013 37 1 0.000001831 -0.000001004 0.000000068 38 1 0.000001286 -0.000001042 0.000000030 39 1 0.000000578 -0.000001394 -0.000000026 40 1 -0.000001935 -0.000000631 -0.000000150 41 1 -0.000001218 -0.000000287 -0.000000093 42 1 -0.000000301 0.000002014 0.000000086 43 1 0.000000847 0.000002175 0.000000175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002300 RMS 0.000000915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000018 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= 4.23D-11 DEPred=-3.72D-11 R=-1.14D+00 Trust test=-1.14D+00 RLast= 5.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-3.06461572D-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= 1.99651186D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000229 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 0.00000 -0.00000 -0.00000 3.29316 R2 3.24034 -0.00000 0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 -0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 -0.00000 0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 0.00000 0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 -0.00000 0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R15 2.19162 -0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 0.00000 0.00000 0.00000 0.00000 2.04127 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 0.00000 0.00000 0.00000 0.00000 2.86814 R19 2.05309 0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R21 2.96607 0.00000 0.00000 0.00000 0.00000 2.96607 R22 2.77781 0.00000 0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 -0.00000 0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 0.00000 0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 0.00000 0.00000 0.00000 0.00000 2.99257 R26 2.54414 -0.00000 0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 -0.00000 0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R29 2.55020 0.00000 0.00000 0.00000 0.00000 2.55020 R30 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R31 2.52315 0.00000 0.00000 0.00000 0.00000 2.52315 R32 2.79137 -0.00000 0.00000 -0.00000 -0.00000 2.79137 R33 2.05064 0.00000 0.00000 0.00000 0.00000 2.05064 R34 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R35 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R36 2.78902 0.00000 0.00000 0.00000 0.00000 2.78902 R37 2.64634 -0.00000 0.00000 0.00000 0.00000 2.64634 R38 2.64533 0.00000 0.00000 0.00000 0.00000 2.64533 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R42 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R43 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R44 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 R45 2.61928 0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R47 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.55370 0.00000 0.00000 0.00000 0.00000 1.55370 A2 1.86579 -0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79392 0.00000 0.00000 0.00000 0.00000 1.79392 A4 1.79324 -0.00000 0.00000 -0.00000 -0.00000 1.79324 A5 1.90961 0.00000 0.00000 0.00000 0.00000 1.90961 A6 2.09550 -0.00000 0.00000 -0.00000 -0.00000 2.09550 A7 2.27783 0.00000 0.00000 0.00000 0.00000 2.27783 A8 1.94999 -0.00000 0.00000 -0.00000 -0.00000 1.94999 A9 2.00108 -0.00000 0.00000 -0.00000 -0.00000 2.00108 A10 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A11 2.12379 -0.00000 0.00000 -0.00000 -0.00000 2.12379 A12 1.92690 0.00000 0.00000 -0.00000 -0.00000 1.92690 A13 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A14 2.14415 -0.00000 0.00000 -0.00000 -0.00000 2.14415 A15 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A16 1.88853 0.00000 0.00000 0.00000 0.00000 1.88853 A17 1.90492 -0.00000 0.00000 0.00000 0.00000 1.90492 A18 1.96016 -0.00000 0.00000 0.00000 0.00000 1.96016 A19 1.87680 -0.00000 0.00000 -0.00000 -0.00000 1.87680 A20 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A21 1.97487 -0.00000 0.00000 -0.00000 -0.00000 1.97487 A22 2.00859 0.00000 0.00000 0.00000 0.00000 2.00859 A23 2.00633 -0.00000 0.00000 0.00000 0.00000 2.00633 A24 2.11608 0.00000 0.00000 0.00000 0.00000 2.11608 A25 2.10962 0.00000 0.00000 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2.19267 -0.00000 0.00000 -0.00000 -0.00000 2.19267 A45 2.02851 -0.00000 0.00000 0.00000 0.00000 2.02851 A46 2.13351 -0.00000 0.00000 0.00000 0.00000 2.13351 A47 1.92954 -0.00000 0.00000 0.00000 0.00000 1.92954 A48 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A49 1.99225 0.00000 0.00000 0.00000 0.00000 1.99225 A50 2.19586 -0.00000 0.00000 -0.00000 -0.00000 2.19586 A51 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A52 1.93209 0.00000 0.00000 0.00000 0.00000 1.93209 A53 2.10284 0.00000 0.00000 -0.00000 -0.00000 2.10284 A54 2.24820 -0.00000 0.00000 -0.00000 -0.00000 2.24820 A55 1.99670 -0.00000 0.00000 -0.00000 -0.00000 1.99670 A56 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A57 2.20879 -0.00000 0.00000 -0.00000 -0.00000 2.20879 A58 2.11891 -0.00000 0.00000 -0.00000 -0.00000 2.11891 A59 2.08757 0.00000 0.00000 0.00000 0.00000 2.08757 A60 2.07671 0.00000 0.00000 -0.00000 -0.00000 2.07671 A61 2.10775 0.00000 0.00000 0.00000 0.00000 2.10775 A62 2.10186 -0.00000 0.00000 0.00000 0.00000 2.10186 A63 2.07350 -0.00000 0.00000 -0.00000 -0.00000 2.07350 A64 2.08904 -0.00000 0.00000 -0.00000 -0.00000 2.08904 A65 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A66 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A67 2.09603 0.00000 0.00000 -0.00000 -0.00000 2.09603 A68 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A69 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A70 2.08932 -0.00000 0.00000 0.00000 0.00000 2.08932 A71 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A72 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A73 2.10749 -0.00000 0.00000 -0.00000 -0.00000 2.10749 A74 2.07889 0.00000 0.00000 0.00000 0.00000 2.07889 A75 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 A76 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 A77 3.14162 0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D2 3.13443 0.00000 0.00000 0.00000 0.00000 3.13443 D3 -0.00873 -0.00000 0.00000 -0.00000 -0.00000 -0.00873 D4 3.12197 -0.00000 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D41 2.44943 0.00000 0.00000 0.00000 0.00000 2.44943 D42 -0.10031 0.00000 0.00000 0.00000 0.00000 -0.10031 D43 0.07800 -0.00000 0.00000 0.00000 0.00000 0.07800 D44 2.67106 -0.00000 0.00000 -0.00000 -0.00000 2.67106 D45 -2.39295 -0.00000 0.00000 0.00000 0.00000 -2.39295 D46 0.20010 -0.00000 0.00000 0.00000 0.00000 0.20010 D47 -2.89968 -0.00000 0.00000 0.00000 0.00000 -2.89968 D48 0.25884 -0.00000 0.00000 0.00000 0.00000 0.25884 D49 -0.27817 -0.00000 0.00000 0.00000 0.00000 -0.27817 D50 2.88034 -0.00000 0.00000 0.00000 0.00000 2.88035 D51 2.27673 0.00000 0.00000 0.00000 0.00000 2.27673 D52 -0.84793 0.00000 0.00000 0.00000 0.00000 -0.84793 D53 0.06501 0.00000 0.00000 0.00000 0.00000 0.06501 D54 3.09160 -0.00000 0.00000 -0.00000 -0.00000 3.09160 D55 -2.50839 0.00000 0.00000 0.00000 0.00000 -2.50839 D56 0.51819 -0.00000 0.00000 -0.00000 -0.00000 0.51819 D57 1.22659 0.00000 0.00000 0.00000 0.00000 1.22659 D58 -2.03001 -0.00000 0.00000 -0.00000 -0.00000 -2.03001 D59 -0.22249 0.00000 0.00000 0.00000 0.00000 -0.22249 D60 -2.56454 -0.00000 0.00000 0.00000 0.00000 -2.56454 D61 2.28300 0.00000 0.00000 0.00000 0.00000 2.28300 D62 -0.05905 0.00000 0.00000 0.00000 0.00000 -0.05905 D63 3.13257 0.00000 0.00000 0.00000 0.00000 3.13257 D64 -0.20337 0.00000 0.00000 0.00000 0.00000 -0.20337 D65 -0.02615 0.00000 0.00000 -0.00000 -0.00000 -0.02615 D66 2.92110 0.00000 0.00000 0.00000 0.00000 2.92110 D67 -2.83580 -0.00000 0.00000 -0.00000 -0.00000 -2.83580 D68 0.48865 -0.00000 0.00000 -0.00000 -0.00000 0.48865 D69 0.49639 -0.00000 0.00000 -0.00000 -0.00000 0.49638 D70 -2.46235 -0.00000 0.00000 -0.00000 -0.00000 -2.46235 D71 -0.26150 0.00000 0.00000 0.00000 0.00000 -0.26150 D72 2.68491 0.00000 0.00000 0.00000 0.00000 2.68491 D73 2.76703 -0.00000 0.00000 -0.00000 -0.00000 2.76703 D74 -0.25585 0.00000 0.00000 0.00000 0.00000 -0.25584 D75 -0.07127 -0.00000 0.00000 -0.00000 -0.00000 -0.07127 D76 3.05462 -0.00000 0.00000 -0.00000 -0.00000 3.05462 D77 1.26040 -0.00000 0.00000 -0.00000 -0.00000 1.26040 D78 -1.89689 -0.00000 0.00000 -0.00000 -0.00000 -1.89689 D79 -2.68653 -0.00000 0.00000 -0.00000 -0.00000 -2.68653 D80 0.43937 -0.00000 0.00000 -0.00000 -0.00000 0.43937 D81 0.00837 0.00000 0.00000 -0.00000 -0.00000 0.00837 D82 3.13965 0.00000 0.00000 -0.00000 -0.00000 3.13965 D83 -3.12118 -0.00000 0.00000 -0.00000 -0.00000 -3.12118 D84 0.01011 0.00000 0.00000 -0.00000 -0.00000 0.01011 D85 -2.95283 -0.00000 0.00000 -0.00000 -0.00000 -2.95284 D86 0.18928 -0.00000 0.00000 -0.00000 -0.00000 0.18928 D87 0.19950 -0.00000 0.00000 -0.00000 -0.00000 0.19950 D88 -2.94157 -0.00000 0.00000 -0.00000 -0.00000 -2.94158 D89 -3.13220 0.00000 0.00000 0.00000 0.00000 -3.13220 D90 0.02199 -0.00000 0.00000 0.00000 0.00000 0.02199 D91 0.00888 -0.00000 0.00000 -0.00000 -0.00000 0.00888 D92 -3.12012 -0.00000 0.00000 -0.00000 -0.00000 -3.12012 D93 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D94 -0.00644 0.00000 0.00000 -0.00000 -0.00000 -0.00644 D95 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D96 3.13567 0.00000 0.00000 0.00000 0.00000 3.13567 D97 -0.00477 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D99 3.12443 0.00000 0.00000 0.00000 0.00000 3.12443 D100 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D104 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00186 -0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D110 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 -0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.532793D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695269 5.257329 7.294685 2 9 0 -1.100812 8.022651 3.890975 3 9 0 3.912786 9.708385 3.997486 4 8 0 3.114901 5.640135 4.848035 5 1 0 3.295267 5.419607 3.912555 6 7 0 5.250505 7.453939 0.932560 7 7 0 4.383837 6.031068 2.448330 8 7 0 4.972032 7.081506 3.069426 9 7 0 2.056581 7.510316 8.469264 10 7 0 -0.504565 9.396261 15.391907 11 6 0 4.574703 6.304209 1.169928 12 6 0 5.477672 7.916553 2.150288 13 6 0 4.954536 7.172637 4.519317 14 6 0 3.552127 6.930099 5.046571 15 6 0 2.440546 8.033170 4.940782 16 6 0 1.079870 7.561371 4.598040 17 6 0 0.133638 8.438808 4.214265 18 6 0 0.374062 9.858608 4.381607 19 6 0 1.662494 10.257970 4.341391 20 6 0 2.679069 9.399449 4.452129 21 6 0 3.098839 7.552780 6.298597 22 6 0 2.318437 6.883485 7.359219 23 6 0 1.041564 5.476950 8.864618 24 6 0 1.332562 6.725918 9.338971 25 6 0 0.939174 7.282750 10.647947 26 6 0 0.403061 6.470688 11.655026 27 6 0 0.027910 7.009342 12.875160 28 6 0 0.191236 8.379798 13.107614 29 6 0 0.732449 9.200512 12.112292 30 6 0 1.102088 8.651019 10.894676 31 6 0 -0.193577 8.942236 14.371035 32 1 0 4.213571 5.650001 0.389920 33 1 0 5.989142 8.831494 2.408621 34 1 0 0.850601 6.506691 4.674690 35 1 0 -0.454839 10.488577 4.698903 36 1 0 3.738278 8.328408 6.707346 37 1 0 0.478274 4.686894 9.339034 38 1 0 0.285183 5.404498 11.496210 39 1 0 -0.385003 6.373621 13.649992 40 1 0 0.859545 10.261547 12.294734 41 1 0 1.521800 9.280146 10.118991 42 1 0 5.338638 8.148607 4.802730 43 1 0 5.601549 6.395964 4.935134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200993 0.000000 3 F 5.966641 5.290482 0.000000 4 O 2.854469 4.936050 4.232105 0.000000 5 H 3.745015 5.108994 4.333839 0.977900 0.000000 6 N 7.611927 7.029572 4.033087 4.814731 4.103880 7 N 5.595912 6.010741 4.018013 2.742556 1.924272 8 N 5.649568 6.200011 2.980569 2.947871 2.506854 9 N 2.566346 5.585011 5.317312 4.210810 5.164204 10 N 9.356016 11.598007 12.224699 11.763599 12.729024 11 C 6.848339 6.524462 4.474553 4.012541 3.153011 12 C 6.916854 6.805711 3.011922 4.247659 3.755424 13 C 4.689765 6.146916 2.790622 2.416791 2.488865 14 C 3.361562 4.917206 2.991576 1.376442 1.906189 15 C 3.715050 3.693700 2.421496 2.487966 2.935730 16 C 3.599892 2.338396 3.604961 2.809804 3.156744 17 C 4.695688 1.342226 3.992590 4.137894 4.382066 18 C 5.603872 2.405558 3.562679 5.052254 5.334621 19 C 5.807705 3.582651 2.341821 4.867297 5.124413 20 C 5.119096 4.061769 1.350629 3.805146 4.063247 21 C 2.869024 4.863588 3.256417 2.400541 3.206588 22 C 1.742666 5.001768 4.671537 2.913129 3.869965 23 C 1.714717 5.983936 7.059599 4.523085 5.441084 24 C 2.543111 6.106020 6.639588 4.952188 5.916473 25 C 3.989784 7.096878 7.678197 6.408663 7.374821 26 C 4.706869 8.059200 9.024343 7.374213 8.331596 27 C 6.082051 9.111334 10.059334 8.708558 9.671152 28 C 6.767723 9.313612 9.930232 9.180099 10.146273 29 C 6.299607 8.505190 8.730553 8.433374 9.386105 30 C 4.982864 7.368816 7.522585 7.048312 8.000130 31 C 8.198842 10.559374 11.183011 10.608366 11.574142 32 H 7.360151 6.791872 5.438335 4.591510 3.647646 33 H 7.421969 7.288281 2.757659 4.939310 4.599973 34 H 3.023036 2.592365 4.481788 2.430643 2.781905 35 H 6.223102 2.674101 4.491862 6.022680 6.354219 36 H 3.735021 5.607336 3.046002 3.327529 4.058108 37 H 2.446597 6.580437 8.095887 5.294294 6.157841 38 H 4.434277 8.161820 9.376236 7.229181 8.159207 39 H 6.779644 9.923211 11.079825 9.500620 10.453336 40 H 7.123280 8.915089 8.858476 9.049718 9.981886 41 H 4.918318 6.873687 6.585820 6.600806 7.521223 42 H 5.276690 6.504896 2.261500 3.352535 3.523523 43 H 4.703509 6.975531 3.834480 2.600439 2.705157 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185734 6.622382 6.151584 0.000000 10 N 15.683309 14.239284 13.681914 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815110 15.415072 12 C 1.322300 2.200080 1.340816 7.197107 14.605382 13 C 3.609925 2.432666 1.452857 4.910627 12.367681 14 C 4.481516 2.872430 2.438884 3.779965 11.382649 15 C 4.929221 3.741271 3.288778 3.587617 10.943387 16 C 5.553511 4.228390 4.209022 3.992862 11.062767 17 C 6.158075 5.194221 5.153929 4.760758 11.236712 18 C 6.438793 5.870768 5.529507 5.005426 11.054975 19 C 5.688281 5.371786 4.760343 4.974359 11.293919 20 C 4.773328 4.274042 3.541526 4.482598 11.393608 21 C 5.782196 4.334902 3.762778 2.408299 9.953454 22 C 7.086917 5.395306 5.048080 1.301417 8.877357 23 C 9.194630 7.255797 7.183832 2.306760 7.768978 24 C 9.303120 7.567961 7.258056 1.376907 6.866135 25 C 10.630411 8.981433 8.587109 2.459074 5.390406 26 C 11.808293 10.040074 9.744800 3.736848 4.831879 27 C 13.042196 11.342395 10.981894 4.876311 3.509264 28 C 13.216859 11.692509 11.194052 5.074426 2.595252 29 C 12.183996 10.806025 10.209686 4.228681 3.510613 30 C 10.857538 9.432645 8.869858 2.845151 4.833406 31 C 14.575517 13.098799 12.564721 6.476458 1.159755 32 H 2.150321 2.100299 3.131170 8.566749 16.166475 33 H 2.149884 3.228152 2.129233 7.344518 14.527661 34 H 5.853202 4.203172 4.460211 4.106147 11.182345 35 H 7.479660 6.953219 6.611676 5.421521 10.748766 36 H 6.033215 4.881980 4.038734 2.569384 9.724384 37 H 10.054827 8.033806 8.076882 3.349518 7.731843 38 H 11.850964 9.952672 9.787216 4.090810 5.633324 39 H 13.952030 12.179344 11.880544 5.838951 3.490690 40 H 12.500488 11.281367 10.589217 4.861726 3.493136 41 H 10.081111 8.808337 8.150736 2.477880 5.650070 42 H 3.933008 3.307388 2.068199 4.962135 12.158550 43 H 4.154894 2.792877 2.084976 5.128222 12.475197 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057802 3.615144 1.517752 0.000000 15 C 4.665112 4.126087 2.690408 1.569577 0.000000 16 C 5.054332 5.045623 3.894914 2.590703 1.480374 17 C 5.792025 5.752517 4.993726 3.828185 2.452385 18 C 6.371343 5.898915 5.311699 4.372464 2.813406 19 C 5.845628 4.983849 4.515361 3.891365 2.431948 20 C 4.893544 3.915307 3.184487 2.685755 1.470507 21 C 5.480907 4.795794 2.598838 1.469956 1.583599 22 C 6.613140 6.179074 3.885573 2.621547 2.680583 23 C 8.507390 8.409099 6.088378 4.795003 4.887525 24 C 8.799010 8.383121 6.045438 4.836616 4.720233 25 C 10.198405 9.654527 7.327713 6.190905 5.948864 26 C 11.285725 10.871166 8.492762 7.334804 7.188447 27 C 12.577082 12.064238 9.701466 8.585639 8.356040 28 C 12.885309 12.174728 9.894701 8.853114 8.478012 29 C 11.953527 11.108880 8.921411 7.939129 7.463969 30 C 10.589490 9.805585 7.594220 6.569977 6.133683 31 C 14.281629 13.511542 11.255706 10.248153 9.833346 32 H 1.080193 3.135937 4.463112 4.874480 5.434470 33 H 3.149947 1.079563 2.877022 4.063634 4.431895 34 H 5.117938 5.456199 4.160518 2.759677 2.220106 35 H 7.433632 6.950211 6.347365 5.370234 3.804048 36 H 5.954828 4.895088 2.757274 2.179012 2.211791 37 H 9.280665 9.332886 7.031751 5.736357 5.864530 38 H 11.217912 10.982651 8.579406 7.389061 7.384385 39 H 13.429650 12.999800 10.607466 9.477844 9.305277 40 H 12.378377 11.390166 9.314903 8.419288 7.845115 41 H 9.912727 9.000475 6.897944 5.947638 5.404895 42 H 4.145197 2.666202 1.086450 2.176198 2.903673 43 H 3.903794 3.175358 1.093047 2.120813 3.559834 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770734 2.379688 1.349505 0.000000 20 C 2.440750 2.731049 2.351353 1.335196 0.000000 21 C 2.639736 3.731206 4.051679 3.634804 2.644964 22 C 3.101239 4.133172 4.636607 4.574353 3.861516 23 C 4.748680 5.587728 6.304115 6.610847 6.126784 24 C 4.820607 5.534800 5.942047 6.128626 5.730800 25 C 6.057953 6.586169 6.798634 7.010548 6.774645 26 C 7.172775 7.701363 8.023806 8.331803 8.101825 27 C 8.361942 8.778705 8.965411 9.276351 9.148154 28 C 8.594902 8.893731 8.852316 9.085087 9.063466 29 C 7.698796 7.957235 7.766918 7.897475 7.906137 30 C 6.390262 6.753578 6.663960 6.770665 6.674836 31 C 9.951879 10.174502 10.047419 10.284451 10.336626 32 H 5.584058 6.248913 6.956132 6.584489 5.737125 33 H 5.523380 6.140153 6.039599 4.948769 3.931295 34 H 1.082030 2.111658 3.398284 3.852578 3.429413 35 H 3.306666 2.186946 1.088400 2.159651 3.326932 36 H 3.479174 4.384183 4.366751 3.691860 2.712020 37 H 5.576878 6.360730 7.164745 7.577316 7.136773 38 H 7.271064 7.890293 8.394318 8.754691 8.444489 39 H 9.246320 9.673000 9.930976 10.292253 10.156026 40 H 8.159570 8.315244 7.938238 7.993773 8.096934 41 H 5.799171 6.123776 5.879583 5.861451 5.785053 42 H 4.303934 5.246192 5.267681 4.263365 2.959870 43 H 4.681602 5.881404 6.294674 5.548313 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540012 1.475885 0.000000 26 C 6.093396 4.721549 3.030112 2.508630 1.400382 27 C 7.278538 5.973940 4.411368 3.779826 2.421907 28 C 7.449888 6.309357 5.210816 4.270903 2.795154 29 C 6.489520 5.520478 4.950541 3.764978 2.421746 30 C 5.130019 4.135594 3.768224 2.485830 1.399849 31 C 8.828072 7.727499 6.622266 5.706386 4.230650 32 H 6.306795 7.326947 9.050530 9.462734 10.891037 33 H 5.012073 6.463532 8.798375 8.610862 9.787098 34 H 2.964111 3.082728 4.318834 4.694237 6.024111 35 H 4.879196 5.269253 6.686464 6.235593 6.900125 36 H 1.085153 2.128072 4.478494 3.909079 4.945374 37 H 4.932031 3.482942 1.080072 2.210753 2.943493 38 H 6.288637 4.841097 2.739094 2.738035 2.162194 39 H 8.220133 6.866031 5.073354 4.653928 3.404737 40 H 6.950217 6.156214 5.889923 4.632596 3.404626 41 H 4.479538 3.740983 4.033408 2.677372 2.146821 42 H 2.758500 4.154249 6.488569 6.216926 7.366923 43 H 3.075843 4.110072 6.089245 6.142223 7.427003 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920408 13.238157 13.615092 12.733356 11.359461 33 H 11.057745 12.182158 12.177364 11.042202 9.794335 34 H 6.994761 8.256948 8.663573 7.911293 6.584043 35 H 8.078803 8.898837 8.693145 7.617552 6.647424 36 H 6.249347 7.317698 7.317621 6.245720 4.958560 37 H 2.924277 4.254501 5.284139 5.303614 4.303888 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609836 9.729639 9.773448 8.703629 7.437242 43 H 8.496283 9.720376 9.999826 9.115110 7.800421 31 32 33 34 35 31 C 0.000000 32 H 15.024426 0.000000 33 H 13.466167 4.165298 0.000000 34 H 10.051930 5.513868 6.078189 0.000000 35 H 9.798447 7.985813 7.036775 4.190486 0.000000 36 H 8.635300 6.878200 4.878372 3.973540 5.126636 37 H 6.624225 9.745085 9.776401 5.020598 7.487392 38 H 4.583604 11.783131 11.263380 6.933085 8.520497 39 H 2.674758 14.053471 13.154440 9.060932 9.851890 40 H 2.675944 13.200017 11.229116 8.494945 7.712055 41 H 4.597454 10.727461 8.922345 6.146786 5.894468 42 H 11.080961 5.194392 2.573179 4.780665 6.249048 43 H 11.362360 4.810605 3.530624 4.759370 7.313352 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588349 2.281588 0.000000 39 H 8.308007 4.708997 2.455021 0.000000 40 H 6.575944 6.321257 4.955649 4.301348 0.000000 41 H 4.178266 4.774437 4.294951 4.954973 2.477011 42 H 2.494201 7.495642 8.824410 10.685723 8.980918 43 H 3.216653 6.968731 8.502616 10.572988 9.570426 41 42 43 41 H 0.000000 42 H 6.641631 0.000000 43 H 7.199670 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248749 0.0642519 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8917859182 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8576688174 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1745. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2248 2165. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1745. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2528 1768. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 1 cycles NFock= 1 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 0.000001567 -0.000000430 0.000000110 2 9 -0.000000195 -0.000002270 -0.000000177 3 9 -0.000001232 0.000001084 0.000000039 4 8 0.000001314 0.000000558 0.000000049 5 1 0.000001506 0.000000619 0.000000145 6 7 0.000000144 0.000001909 0.000000036 7 7 0.000001293 0.000001262 0.000000085 8 7 0.000000523 0.000001618 0.000000126 9 7 -0.000000166 -0.000000017 0.000000006 10 7 -0.000001479 -0.000001308 -0.000000175 11 6 0.000000915 0.000001395 0.000000149 12 6 -0.000000012 0.000001910 0.000000185 13 6 0.000000366 0.000001677 0.000000098 14 6 0.000000513 0.000000863 0.000000050 15 6 -0.000000167 0.000000020 -0.000000004 16 6 0.000000069 -0.000000790 -0.000000119 17 6 -0.000000439 -0.000001374 -0.000000123 18 6 -0.000001335 -0.000001200 -0.000000083 19 6 -0.000001723 -0.000000607 0.000000049 20 6 -0.000001262 0.000000319 -0.000000228 21 6 0.000000096 0.000000594 0.000000007 22 6 0.000000469 0.000000150 0.000000160 23 6 0.000001352 -0.000000635 0.000000098 24 6 0.000000536 -0.000000344 -0.000000077 25 6 0.000000073 -0.000000649 -0.000000041 26 6 0.000000675 -0.000000972 0.000000011 27 6 0.000000249 -0.000001125 0.000000012 28 6 -0.000000745 -0.000001041 -0.000000070 29 6 -0.000001324 -0.000000709 -0.000000140 30 6 -0.000000900 -0.000000566 -0.000000125 31 6 -0.000001112 -0.000001327 -0.000000181 32 1 0.000001464 0.000001100 0.000000136 33 1 -0.000000662 0.000002341 0.000000082 34 1 0.000000779 -0.000001011 -0.000000036 35 1 -0.000001804 -0.000001851 -0.000000152 36 1 -0.000000466 0.000001025 0.000000038 37 1 0.000001836 -0.000001019 0.000000070 38 1 0.000001339 -0.000001057 0.000000059 39 1 0.000000626 -0.000001395 -0.000000018 40 1 -0.000001979 -0.000000625 -0.000000180 41 1 -0.000001254 -0.000000293 -0.000000104 42 1 -0.000000293 0.000001996 0.000000093 43 1 0.000000845 0.000002175 0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002341 RMS 0.000000920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000601 RMS 0.000000150 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 Trust test= 0.00D+00 RLast= 6.67D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-4.88478190D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99651176D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007796 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24034 0.00000 0.00000 0.00000 0.00000 3.24035 R3 2.53644 0.00000 0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 0.00000 0.00000 0.00000 0.00000 2.55982 R8 2.49879 0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 -0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 0.00000 0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 -0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 0.00000 0.00000 0.00000 0.00000 2.19162 R16 2.04127 0.00000 0.00000 0.00000 0.00000 2.04127 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 -0.00000 0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 -0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 -0.00000 0.00000 -0.00000 -0.00000 2.96607 R22 2.77781 0.00000 0.00000 0.00000 0.00000 2.77781 R23 2.79750 0.00000 0.00000 0.00000 0.00000 2.79750 R24 2.77886 0.00000 0.00000 0.00000 0.00000 2.77886 R25 2.99257 -0.00000 0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 0.00000 0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R28 2.73954 -0.00000 0.00000 0.00000 0.00000 2.73954 R29 2.55020 -0.00000 0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 -0.00000 0.00000 -0.00000 -0.00000 2.52315 R32 2.79137 0.00000 0.00000 0.00000 0.00000 2.79137 R33 2.05064 0.00000 0.00000 0.00000 0.00000 2.05064 R34 2.58389 0.00000 0.00000 -0.00000 -0.00000 2.58389 R35 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R36 2.78902 -0.00000 0.00000 -0.00000 -0.00000 2.78902 R37 2.64634 0.00000 0.00000 -0.00000 -0.00000 2.64634 R38 2.64533 -0.00000 0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 R41 2.64485 0.00000 0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R44 2.71270 -0.00000 0.00000 0.00000 0.00000 2.71270 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.55370 -0.00000 0.00000 -0.00000 -0.00000 1.55370 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86580 A3 1.79392 -0.00000 0.00000 0.00000 0.00000 1.79392 A4 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A5 1.90961 -0.00000 0.00000 0.00000 0.00000 1.90961 A6 2.09550 0.00000 0.00000 -0.00000 -0.00000 2.09550 A7 2.27783 -0.00000 0.00000 0.00000 0.00000 2.27783 A8 1.94999 0.00000 0.00000 -0.00000 -0.00000 1.94999 A9 2.00108 0.00000 0.00000 -0.00000 -0.00000 2.00108 A10 2.15832 -0.00000 0.00000 0.00000 0.00000 2.15832 A11 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A12 1.92690 0.00000 0.00000 -0.00000 -0.00000 1.92690 A13 2.21214 -0.00000 0.00000 0.00000 0.00000 2.21214 A14 2.14415 -0.00000 0.00000 -0.00000 -0.00000 2.14415 A15 1.92600 -0.00000 0.00000 0.00000 0.00000 1.92601 A16 1.88853 0.00000 0.00000 0.00000 0.00000 1.88853 A17 1.90492 0.00000 0.00000 -0.00000 -0.00000 1.90492 A18 1.96016 0.00000 0.00000 -0.00000 -0.00000 1.96016 A19 1.87680 0.00000 0.00000 0.00000 0.00000 1.87680 A20 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A21 1.97487 -0.00000 0.00000 0.00000 0.00000 1.97487 A22 2.00859 0.00000 0.00000 -0.00000 -0.00000 2.00859 A23 2.00633 0.00000 0.00000 0.00000 0.00000 2.00633 A24 2.11608 -0.00000 0.00000 -0.00000 -0.00000 2.11608 A25 2.10962 -0.00000 0.00000 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2.19267 0.00000 0.00000 0.00001 0.00001 2.19268 A45 2.02851 0.00000 0.00000 -0.00000 -0.00000 2.02851 A46 2.13351 0.00000 0.00000 -0.00001 -0.00001 2.13351 A47 1.92954 -0.00000 0.00000 -0.00000 -0.00000 1.92954 A48 1.94413 -0.00000 0.00000 0.00000 0.00000 1.94413 A49 1.99225 -0.00000 0.00000 0.00000 0.00000 1.99225 A50 2.19586 0.00000 0.00000 0.00000 0.00000 2.19586 A51 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A52 1.93209 -0.00000 0.00000 -0.00000 -0.00000 1.93209 A53 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A54 2.24820 0.00000 0.00000 -0.00000 -0.00000 2.24820 A55 1.99670 -0.00000 0.00000 0.00000 0.00000 1.99670 A56 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A57 2.20879 0.00000 0.00000 0.00000 0.00000 2.20879 A58 2.11891 0.00000 0.00000 0.00000 0.00000 2.11891 A59 2.08757 -0.00000 0.00000 -0.00000 -0.00000 2.08757 A60 2.07671 -0.00000 0.00000 0.00000 0.00000 2.07671 A61 2.10775 -0.00000 0.00000 -0.00000 -0.00000 2.10775 A62 2.10186 0.00000 0.00000 -0.00000 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1.21626 D23 2.27260 -0.00000 0.00000 -0.00001 -0.00001 2.27259 D24 0.12159 0.00000 0.00000 -0.00001 -0.00001 0.12158 D25 -1.95176 -0.00000 0.00000 -0.00001 -0.00001 -1.95177 D26 -0.00443 0.00000 0.00000 0.00000 0.00000 -0.00443 D27 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13207 D28 -0.00259 0.00000 0.00000 -0.00000 -0.00000 -0.00259 D29 -3.13471 0.00000 0.00000 0.00000 0.00000 -3.13471 D30 1.17088 0.00000 0.00000 0.00000 0.00000 1.17088 D31 -1.32502 0.00000 0.00000 0.00000 0.00000 -1.32502 D32 -2.63034 0.00000 0.00000 0.00000 0.00000 -2.63033 D33 -3.00355 -0.00000 0.00000 -0.00000 -0.00000 -3.00355 D34 0.78373 -0.00000 0.00000 0.00000 0.00000 0.78373 D35 -0.52158 0.00000 0.00000 0.00000 0.00000 -0.52158 D36 -0.90515 0.00000 0.00000 -0.00000 -0.00000 -0.90515 D37 2.88213 0.00000 0.00000 0.00000 0.00000 2.88213 D38 1.57682 0.00000 0.00000 0.00000 0.00000 1.57682 D39 -0.03496 -0.00000 0.00000 0.00000 0.00000 -0.03496 D40 -2.58470 -0.00000 0.00000 -0.00000 -0.00000 -2.58470 D41 2.44943 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-0.00001 -0.00001 -0.22250 D60 -2.56454 0.00000 0.00000 0.00000 0.00000 -2.56454 D61 2.28300 -0.00000 0.00000 -0.00002 -0.00002 2.28299 D62 -0.05905 0.00000 0.00000 -0.00001 -0.00001 -0.05906 D63 3.13257 -0.00000 0.00000 0.00000 0.00000 3.13257 D64 -0.20337 -0.00000 0.00000 -0.00000 -0.00000 -0.20337 D65 -0.02615 -0.00000 0.00000 -0.00000 -0.00000 -0.02615 D66 2.92110 -0.00000 0.00000 -0.00000 -0.00000 2.92109 D67 -2.83580 0.00000 0.00000 0.00000 0.00000 -2.83580 D68 0.48865 0.00000 0.00000 0.00001 0.00001 0.48865 D69 0.49638 0.00000 0.00000 0.00001 0.00001 0.49639 D70 -2.46235 0.00000 0.00000 0.00001 0.00001 -2.46234 D71 -0.26150 -0.00000 0.00000 -0.00000 -0.00000 -0.26150 D72 2.68491 0.00000 0.00000 -0.00000 -0.00000 2.68490 D73 2.76703 0.00000 0.00000 0.00001 0.00001 2.76703 D74 -0.25584 -0.00000 0.00000 -0.00000 -0.00000 -0.25585 D75 -0.07127 0.00000 0.00000 0.00007 0.00007 -0.07121 D76 3.05462 0.00000 0.00000 0.00007 0.00007 3.05469 D77 1.26040 0.00000 0.00000 0.00007 0.00007 1.26046 D78 -1.89689 0.00000 0.00000 0.00007 0.00007 -1.89683 D79 -2.68653 0.00000 0.00000 0.00006 0.00006 -2.68647 D80 0.43937 0.00000 0.00000 0.00006 0.00006 0.43942 D81 0.00837 -0.00000 0.00000 -0.00000 -0.00000 0.00837 D82 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D83 -3.12118 0.00000 0.00000 0.00000 0.00000 -3.12117 D84 0.01011 -0.00000 0.00000 0.00000 0.00000 0.01011 D85 -2.95284 0.00000 0.00000 0.00004 0.00004 -2.95279 D86 0.18928 0.00000 0.00000 0.00004 0.00004 0.18932 D87 0.19950 0.00000 0.00000 0.00005 0.00005 0.19954 D88 -2.94158 0.00000 0.00000 0.00004 0.00004 -2.94153 D89 -3.13220 0.00000 0.00000 -0.00000 -0.00000 -3.13220 D90 0.02199 0.00000 0.00000 0.00000 0.00000 0.02199 D91 0.00888 -0.00000 0.00000 0.00000 0.00000 0.00888 D92 -3.12012 0.00000 0.00000 0.00000 0.00000 -3.12012 D93 3.13415 -0.00000 0.00000 0.00000 0.00000 3.13416 D94 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D95 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D96 3.13567 0.00000 0.00000 -0.00000 -0.00000 3.13566 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D99 3.12443 0.00000 0.00000 -0.00000 -0.00000 3.12442 D100 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D101 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.13954 -0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D104 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D105 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14145 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00091 0.00000 0.00000 0.00000 0.00000 0.00092 D110 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14150 D111 -3.13895 0.00000 0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 0.00000 0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000346 0.000006 NO RMS Displacement 0.000078 0.000004 NO Predicted change in Energy=-1.214912D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695352 5.257268 7.294718 2 9 0 -1.100802 8.022720 3.891090 3 9 0 3.912824 9.708376 3.997527 4 8 0 3.114894 5.640113 4.848005 5 1 0 3.295248 5.419597 3.912520 6 7 0 5.250442 7.453978 0.932528 7 7 0 4.383804 6.031075 2.448284 8 7 0 4.972016 7.081496 3.069391 9 7 0 2.056601 7.510286 8.469257 10 7 0 -0.504672 9.396336 15.391820 11 6 0 4.574640 6.304246 1.169884 12 6 0 5.477639 7.916562 2.150262 13 6 0 4.954548 7.172595 4.519285 14 6 0 3.552146 6.930066 5.046560 15 6 0 2.440581 8.033157 4.940813 16 6 0 1.079890 7.561387 4.598090 17 6 0 0.133662 8.438849 4.214364 18 6 0 0.374111 9.858640 4.381745 19 6 0 1.662548 10.257984 4.341504 20 6 0 2.679113 9.399444 4.452189 21 6 0 3.098891 7.552730 6.298606 22 6 0 2.318486 6.883438 7.359229 23 6 0 1.041623 5.476906 8.864639 24 6 0 1.332588 6.725890 9.338970 25 6 0 0.939170 7.282742 10.647929 26 6 0 0.403109 6.470683 11.655037 27 6 0 0.027931 7.009357 12.875155 28 6 0 0.191176 8.379831 13.107559 29 6 0 0.732336 9.200543 12.112207 30 6 0 1.102003 8.651029 10.894609 31 6 0 -0.193664 8.942290 14.370963 32 1 0 4.213488 5.650057 0.389868 33 1 0 5.989118 8.831496 2.408606 34 1 0 0.850608 6.506708 4.674716 35 1 0 -0.454770 10.488611 4.699087 36 1 0 3.738351 8.328341 6.707357 37 1 0 0.478341 4.686849 9.339063 38 1 0 0.285299 5.404479 11.496259 39 1 0 -0.384938 6.373638 13.650011 40 1 0 0.859369 10.261592 12.294611 41 1 0 1.521675 9.280154 10.118901 42 1 0 5.338667 8.148554 4.802713 43 1 0 5.601559 6.395904 4.935071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201046 0.000000 3 F 5.966658 5.290483 0.000000 4 O 2.854483 4.936051 4.232112 0.000000 5 H 3.745034 5.109008 4.333850 0.977899 0.000000 6 N 7.611942 7.029570 4.033082 4.814731 4.103882 7 N 5.595933 6.010761 4.018025 2.742562 1.924278 8 N 5.649577 6.200017 2.980574 2.947873 2.506856 9 N 2.566346 5.584926 5.317286 4.210820 5.164212 10 N 9.356017 11.597801 12.224629 11.763610 12.729029 11 C 6.848361 6.524474 4.474558 4.012544 3.153015 12 C 6.916861 6.805706 3.011915 4.247658 3.755425 13 C 4.689762 6.146918 2.790628 2.416792 2.488864 14 C 3.361569 4.917207 2.991583 1.376442 1.906190 15 C 3.715076 3.693700 2.421497 2.487966 2.935735 16 C 3.599939 2.338395 3.604963 2.809804 3.156752 17 C 4.695733 1.342226 3.992591 4.137895 4.382079 18 C 5.603902 2.405559 3.562681 5.052254 5.334634 19 C 5.807728 3.582650 2.341823 4.867298 5.124425 20 C 5.119119 4.061768 1.350629 3.805148 4.063256 21 C 2.869025 4.863584 3.256418 2.400543 3.206591 22 C 1.742666 5.001748 4.671534 2.913138 3.869974 23 C 1.714717 5.983924 7.059597 4.523100 5.441102 24 C 2.543111 6.105943 6.639567 4.952201 5.916485 25 C 3.989784 7.096754 7.678161 6.408676 7.374832 26 C 4.706872 8.059122 9.024312 7.374233 8.331616 27 C 6.082054 9.111222 10.059293 8.708576 9.671169 28 C 6.767723 9.313433 9.930175 9.180110 10.146280 29 C 6.299605 8.504964 8.730488 8.433379 9.386104 30 C 4.982860 7.368609 7.522529 7.048317 8.000128 31 C 8.198842 10.559178 11.182947 10.608377 11.574148 32 H 7.360180 6.791890 5.438341 4.591513 3.647650 33 H 7.421968 7.288267 2.757641 4.939307 4.599973 34 H 3.023095 2.592366 4.481789 2.430640 2.781909 35 H 6.223124 2.674104 4.491863 6.022676 6.354230 36 H 3.735013 5.607331 3.046000 3.327530 4.058109 37 H 2.446598 6.580436 8.095889 5.294311 6.157862 38 H 4.434284 8.161805 9.376217 7.229206 8.159236 39 H 6.779649 9.923128 11.079788 9.500642 10.453359 40 H 7.123275 8.914818 8.858399 9.049718 9.981877 41 H 4.918311 6.873438 6.585756 6.600802 7.521212 42 H 5.276681 6.504895 2.261504 3.352536 3.523523 43 H 4.703496 6.975534 3.834487 2.600443 2.705154 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185724 6.622391 6.151590 0.000000 10 N 15.683279 14.239288 13.681917 7.618345 0.000000 11 C 1.354596 1.321116 2.090492 7.815108 15.415055 12 C 1.322301 2.200080 1.340816 7.197101 14.605363 13 C 3.609925 2.432666 1.452857 4.910643 12.367705 14 C 4.481513 2.872434 2.438885 3.779969 11.382648 15 C 4.929210 3.741276 3.288775 3.587584 10.943324 16 C 5.553502 4.228401 4.209022 3.992808 11.062662 17 C 6.158072 5.194239 5.153934 4.760677 11.236538 18 C 6.438796 5.870789 5.529514 5.005327 11.054761 19 C 5.688282 5.371804 4.760349 4.974281 11.293749 20 C 4.773320 4.274052 3.541527 4.482553 11.393509 21 C 5.782190 4.334907 3.762776 2.408297 9.953446 22 C 7.086915 5.395317 5.048084 1.301417 8.877353 23 C 9.194638 7.255818 7.183843 2.306760 7.768980 24 C 9.303116 7.567975 7.258065 1.376907 6.866135 25 C 10.630400 8.981445 8.587117 2.459073 5.390405 26 C 11.808290 10.040094 9.744809 3.736844 4.831880 27 C 13.042187 11.342411 10.981902 4.876306 3.509265 28 C 13.216837 11.692516 11.194057 5.074423 2.595252 29 C 12.183965 10.806024 10.209689 4.228679 3.510611 30 C 10.857511 9.432645 8.869863 2.845151 4.833404 31 C 14.575490 13.098804 12.564726 6.476454 1.159756 32 H 2.150321 2.100299 3.131170 8.566746 16.166453 33 H 2.149884 3.228152 2.129233 7.344507 14.527636 34 H 5.853190 4.203178 4.460208 4.106109 11.182265 35 H 7.479666 6.953240 6.611683 5.421402 10.748493 36 H 6.033207 4.881981 4.038730 2.569395 9.724390 37 H 10.054839 8.033830 8.076896 3.349518 7.731847 38 H 11.850971 9.952699 9.787227 4.090804 5.633327 39 H 13.952026 12.179366 11.880553 5.838946 3.490693 40 H 12.500446 11.281360 10.589218 4.861726 3.493133 41 H 10.081075 8.808329 8.150738 2.477882 5.650067 42 H 3.933009 3.307389 2.068200 4.962145 12.158567 43 H 4.154896 2.792873 2.084976 5.128260 12.475266 11 12 13 14 15 11 C 0.000000 12 C 2.091916 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057803 3.615140 1.517752 0.000000 15 C 4.665109 4.126074 2.690406 1.569576 0.000000 16 C 5.054333 5.045613 3.894913 2.590703 1.480374 17 C 5.792035 5.752512 4.993728 3.828186 2.452385 18 C 6.371359 5.898914 5.311700 4.372463 2.813404 19 C 5.845640 4.983846 4.515363 3.891365 2.431946 20 C 4.893547 3.915297 3.184488 2.685757 1.470507 21 C 5.480907 4.795787 2.598836 1.469956 1.583599 22 C 6.613145 6.179072 3.885578 2.621551 2.680578 23 C 8.507406 8.409103 6.088386 4.795010 4.887526 24 C 8.799014 8.383118 6.045453 4.836622 4.720210 25 C 10.198403 9.654521 7.327733 6.190909 5.948826 26 C 11.285735 10.871162 8.492775 7.334810 7.188423 27 C 12.577087 12.064231 9.701482 8.585643 8.356006 28 C 12.885298 12.174715 9.894726 8.853115 8.477957 29 C 11.953505 11.108864 8.921441 7.939128 7.463899 30 C 10.589470 9.805572 7.594250 6.569977 6.133616 31 C 14.281614 13.511526 11.255731 10.248153 9.833286 32 H 1.080193 3.135938 4.463112 4.874482 5.434470 33 H 3.149948 1.079563 2.877021 4.063628 4.431876 34 H 5.117935 5.456187 4.160516 2.759675 2.220106 35 H 7.433650 6.950211 6.347363 5.370229 3.804044 36 H 5.954825 4.895079 2.757271 2.179012 2.211791 37 H 9.280686 9.332893 7.031759 5.736365 5.864535 38 H 11.217935 10.982651 8.579411 7.389068 7.384380 39 H 13.429662 12.999795 10.607479 9.477849 9.305251 40 H 12.378343 11.390145 9.314939 8.419285 7.845030 41 H 9.912695 9.000457 6.897979 5.947635 5.404811 42 H 4.145197 2.666202 1.086451 2.176197 2.903668 43 H 3.903793 3.175361 1.093046 2.120815 3.559833 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412944 1.449703 0.000000 19 C 2.770733 2.379687 1.349505 0.000000 20 C 2.440749 2.731049 2.351353 1.335196 0.000000 21 C 2.639734 3.731200 4.051667 3.634794 2.644962 22 C 3.101229 4.133151 4.636576 4.574328 3.861505 23 C 4.748680 5.587715 6.304087 6.610825 6.126777 24 C 4.820566 5.534730 5.941959 6.128558 5.730764 25 C 6.057887 6.586060 6.798500 7.010445 6.774587 26 C 7.172738 7.701292 8.023707 8.331723 8.101781 27 C 8.361887 8.778606 8.965282 9.276246 9.148095 28 C 8.594808 8.893577 8.852129 9.084939 9.063381 29 C 7.698674 7.957042 7.766689 7.897297 7.906034 30 C 6.390146 6.753398 6.663749 6.770502 6.674742 31 C 9.951778 10.174336 10.047216 10.284290 10.336534 32 H 5.584062 6.248928 6.956153 6.584505 5.737130 33 H 5.523363 6.140138 6.039586 4.948755 3.931275 34 H 1.082030 2.111659 3.398284 3.852577 3.429413 35 H 3.306663 2.186946 1.088400 2.159650 3.326931 36 H 3.479172 4.384177 4.366738 3.691848 2.712016 37 H 5.576886 6.360728 7.164726 7.577301 7.136771 38 H 7.271064 7.890272 8.394269 8.754647 8.444467 39 H 9.246283 9.672926 9.930869 10.292165 10.155976 40 H 8.159422 8.315013 7.937966 7.993561 8.096811 41 H 5.799024 6.123556 5.879329 5.861255 5.784939 42 H 4.303931 5.246190 5.267678 4.263363 2.959868 43 H 4.681603 5.881407 6.294674 5.548315 4.218426 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889206 2.423834 0.000000 24 C 3.612105 2.217249 1.367337 0.000000 25 C 4.863527 3.588524 2.540012 1.475884 0.000000 26 C 6.093391 4.721547 3.030118 2.508631 1.400381 27 C 7.278533 5.973938 4.411373 3.779826 2.421906 28 C 7.449882 6.309354 5.210817 4.270903 2.795154 29 C 6.489516 5.520475 4.950538 3.764977 2.421746 30 C 5.130016 4.135592 3.768220 2.485828 1.399848 31 C 8.828066 7.727495 6.622268 5.706385 4.230650 32 H 6.306796 7.326954 9.050550 9.462739 10.891034 33 H 5.012061 6.463523 8.798371 8.610853 9.787086 34 H 2.964112 3.082726 4.318846 4.694210 6.024063 35 H 4.879177 5.269211 6.686420 6.235482 6.899956 36 H 1.085153 2.128073 4.478492 3.909083 4.945382 37 H 4.932032 3.482942 1.080072 2.210753 2.943493 38 H 6.288631 4.841094 2.739105 2.738036 2.162194 39 H 8.220127 6.866028 5.073361 4.653929 3.404737 40 H 6.950213 6.156211 5.889919 4.632595 3.404626 41 H 4.479537 3.740981 4.033400 2.677370 2.146821 42 H 2.758495 4.154249 6.488569 6.216934 7.366936 43 H 3.075845 4.110085 6.089259 6.142258 7.427052 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787389 2.424783 1.398981 0.000000 30 C 2.412595 2.787701 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454822 3.721374 32 H 11.920421 13.238163 13.615077 12.733326 11.359434 33 H 11.057731 12.182142 12.177345 11.042184 9.794320 34 H 6.994743 8.256915 8.663503 7.911195 6.583949 35 H 8.078673 8.898669 8.692906 7.617263 6.647161 36 H 6.249341 7.317695 7.317629 6.245740 4.958582 37 H 2.924288 4.254510 5.284141 5.303610 4.303882 38 H 1.084380 2.131484 3.384947 3.871607 3.401334 39 H 2.147175 1.083975 2.156611 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609839 9.729645 9.773465 8.703658 7.437271 43 H 8.496317 9.720421 9.999889 9.115186 7.800493 31 32 33 34 35 31 C 0.000000 32 H 15.024407 0.000000 33 H 13.466145 4.165298 0.000000 34 H 10.051854 5.513868 6.078172 0.000000 35 H 9.798188 7.985838 7.036762 4.190484 0.000000 36 H 8.635308 6.878199 4.878358 3.973542 5.126615 37 H 6.624228 9.745111 9.776400 5.020618 7.487358 38 H 4.583605 11.783162 11.263367 6.933104 8.520426 39 H 2.674758 14.053487 13.154423 9.060916 9.851748 40 H 2.675943 13.199972 11.229096 8.494824 7.711712 41 H 4.597453 10.727420 8.922331 6.146664 5.894157 42 H 11.080980 5.194393 2.573178 4.780661 6.249042 43 H 11.362427 4.810603 3.530629 4.759370 7.313349 36 37 38 39 40 36 H 0.000000 37 H 5.551037 0.000000 38 H 6.588332 2.281612 0.000000 39 H 8.307998 4.709011 2.455022 0.000000 40 H 6.575972 6.321250 4.955650 4.301348 0.000000 41 H 4.178305 4.774427 4.294950 4.954973 2.477011 42 H 2.494194 7.495642 8.824400 10.685722 8.980956 43 H 3.216652 6.968743 8.502631 10.573024 9.570514 41 42 43 41 H 0.000000 42 H 6.641671 0.000000 43 H 7.199753 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248770 0.0642524 0.0618851 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8939408031 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8598236228 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000015 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1312. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2441 1978. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1312. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2649 2471. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001604 -0.000000025 -0.000000262 2 9 -0.000000276 -0.000002249 -0.000000115 3 9 -0.000001627 0.000000752 -0.000000165 4 8 0.000001525 0.000000434 0.000000487 5 1 0.000001510 0.000000857 -0.000000011 6 7 0.000000435 0.000001757 0.000000291 7 7 0.000000740 0.000001291 0.000000412 8 7 0.000000586 0.000001386 0.000000115 9 7 0.000000329 -0.000000095 -0.000000078 10 7 -0.000001521 -0.000001510 -0.000000222 11 6 0.000001356 0.000001536 0.000000194 12 6 -0.000000406 0.000002062 -0.000000300 13 6 0.000000445 0.000001865 0.000000083 14 6 0.000000336 0.000000522 0.000000164 15 6 -0.000000069 0.000000757 -0.000000326 16 6 0.000000218 -0.000001111 0.000000170 17 6 -0.000000730 -0.000001458 0.000000083 18 6 -0.000001292 -0.000001415 -0.000000437 19 6 -0.000001430 -0.000000309 -0.000000268 20 6 -0.000000916 0.000000198 0.000000433 21 6 -0.000000057 0.000000505 -0.000000055 22 6 0.000000306 0.000000051 -0.000000006 23 6 0.000001370 -0.000000697 0.000000132 24 6 0.000000339 -0.000000514 0.000000048 25 6 0.000000091 -0.000000774 0.000000041 26 6 0.000000538 -0.000000910 0.000000095 27 6 0.000000219 -0.000001278 -0.000000232 28 6 -0.000000807 -0.000001063 0.000000016 29 6 -0.000001165 -0.000000801 -0.000000256 30 6 -0.000000753 -0.000000244 0.000000024 31 6 -0.000001064 -0.000001119 -0.000000061 32 1 0.000001517 0.000001090 0.000000178 33 1 -0.000000643 0.000002310 0.000000004 34 1 0.000000813 -0.000000865 -0.000000045 35 1 -0.000001995 -0.000001752 -0.000000221 36 1 -0.000000567 0.000001040 -0.000000061 37 1 0.000001840 -0.000000974 0.000000083 38 1 0.000001278 -0.000001060 -0.000000007 39 1 0.000000533 -0.000001401 -0.000000017 40 1 -0.000001937 -0.000000596 -0.000000123 41 1 -0.000001227 -0.000000315 -0.000000058 42 1 -0.000000269 0.000001970 -0.000000015 43 1 0.000000821 0.000002151 0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002310 RMS 0.000000929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001193 RMS 0.000000194 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= 4.64D-11 DEPred=-1.21D-10 R=-3.82D-01 Trust test=-3.82D-01 RLast= 1.91D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-4.51577849D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61249 0.38751 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29316 -0.00000 -0.00000 -0.00000 -0.00000 3.29316 R2 3.24035 -0.00000 -0.00000 0.00000 -0.00000 3.24035 R3 2.53644 0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 -0.00000 -0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 -0.00000 -0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 -0.00000 -0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 -0.00000 -0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 -0.00000 -0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 -0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 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0.00000 0.02199 D91 0.00888 0.00000 -0.00000 0.00000 0.00000 0.00888 D92 -3.12012 -0.00000 -0.00000 -0.00000 -0.00000 -3.12012 D93 3.13416 -0.00000 -0.00000 -0.00000 -0.00000 3.13415 D94 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D95 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D96 3.13566 0.00000 0.00000 0.00000 0.00000 3.13567 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D99 3.12442 0.00000 0.00000 0.00000 0.00000 3.12443 D100 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.13954 -0.00000 -0.00000 -0.00000 -0.00000 -3.13954 D103 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D104 -0.00421 0.00000 0.00000 -0.00000 -0.00000 -0.00421 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14002 -0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D107 3.14145 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00092 -0.00000 -0.00000 0.00000 0.00000 0.00092 D110 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 -0.00000 -0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-5.685471D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695330 5.257297 7.294704 2 9 0 -1.100807 8.022705 3.891062 3 9 0 3.912811 9.708376 3.997495 4 8 0 3.114898 5.640124 4.848022 5 1 0 3.295252 5.419603 3.912538 6 7 0 5.250459 7.453949 0.932535 7 7 0 4.383809 6.031066 2.448305 8 7 0 4.972021 7.081495 3.069402 9 7 0 2.056601 7.510302 8.469262 10 7 0 -0.504658 9.396298 15.391849 11 6 0 4.574654 6.304220 1.169902 12 6 0 5.477649 7.916548 2.150265 13 6 0 4.954545 7.172612 4.519294 14 6 0 3.552141 6.930082 5.046564 15 6 0 2.440571 8.033167 4.940801 16 6 0 1.079883 7.561388 4.598078 17 6 0 0.133654 8.438842 4.214336 18 6 0 0.374097 9.858636 4.381696 19 6 0 1.662533 10.257984 4.341458 20 6 0 2.679101 9.399449 4.452162 21 6 0 3.098877 7.552756 6.298602 22 6 0 2.318474 6.883462 7.359226 23 6 0 1.041611 5.476925 8.864630 24 6 0 1.332587 6.725903 9.338971 25 6 0 0.939177 7.282745 10.647937 26 6 0 0.403100 6.470681 11.655033 27 6 0 0.027925 7.009345 12.875156 28 6 0 0.191190 8.379814 13.107579 29 6 0 0.732368 9.200530 12.112240 30 6 0 1.102032 8.651026 10.894636 31 6 0 -0.193649 8.942262 14.370988 32 1 0 4.213506 5.650023 0.389893 33 1 0 5.989129 8.831484 2.408599 34 1 0 0.850604 6.506709 4.674715 35 1 0 -0.454789 10.488610 4.699021 36 1 0 3.738330 8.328373 6.707351 37 1 0 0.478326 4.686867 9.339051 38 1 0 0.285271 5.404482 11.496240 39 1 0 -0.384960 6.373623 13.650002 40 1 0 0.859416 10.261574 12.294659 41 1 0 1.521716 9.280155 10.118938 42 1 0 5.338659 8.148576 4.802712 43 1 0 5.601557 6.395929 4.935095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201023 0.000000 3 F 5.966651 5.290481 0.000000 4 O 2.854468 4.936055 4.232108 0.000000 5 H 3.745016 5.109006 4.333840 0.977900 0.000000 6 N 7.611926 7.029577 4.033079 4.814729 4.103877 7 N 5.595912 6.010756 4.018014 2.742556 1.924272 8 N 5.649564 6.200020 2.980569 2.947870 2.506853 9 N 2.566347 5.584953 5.317306 4.210812 5.164205 10 N 9.356016 11.597856 12.224677 11.763602 12.729022 11 C 6.848340 6.524474 4.474550 4.012540 3.153009 12 C 6.916850 6.805714 3.011914 4.247657 3.755422 13 C 4.689757 6.146920 2.790625 2.416791 2.488864 14 C 3.361561 4.917208 2.991579 1.376442 1.906189 15 C 3.715064 3.693701 2.421496 2.487967 2.935732 16 C 3.599917 2.338396 3.604960 2.809807 3.156750 17 C 4.695714 1.342226 3.992589 4.137897 4.382076 18 C 5.603891 2.405558 3.562679 5.052256 5.334629 19 C 5.807719 3.582650 2.341822 4.867298 5.124419 20 C 5.119109 4.061769 1.350629 3.805147 4.063251 21 C 2.869023 4.863584 3.256422 2.400541 3.206588 22 C 1.742666 5.001752 4.671540 2.913130 3.869966 23 C 1.714717 5.983923 7.059602 4.523085 5.441085 24 C 2.543111 6.105966 6.639584 4.952189 5.916473 25 C 3.989784 7.096791 7.678188 6.408664 7.374821 26 C 4.706870 8.059141 9.024335 7.374217 8.331599 27 C 6.082052 9.111250 10.059323 8.708562 9.671154 28 C 6.767722 9.313484 9.930215 9.180101 10.146272 29 C 6.299606 8.505032 8.730533 8.433374 9.386101 30 C 4.982862 7.368673 7.522568 7.048312 8.000126 31 C 8.198842 10.559232 11.182992 10.608368 11.574141 32 H 7.360154 6.791887 5.438331 4.591509 3.647644 33 H 7.421964 7.288279 2.757648 4.939308 4.599971 34 H 3.023067 2.592366 4.481786 2.430644 2.781909 35 H 6.223119 2.674103 4.491863 6.022680 6.354226 36 H 3.735015 5.607331 3.046009 3.327529 4.058108 37 H 2.446598 6.580430 8.095892 5.294294 6.157842 38 H 4.434279 8.161804 9.376232 7.229185 8.159213 39 H 6.779646 9.923146 11.079815 9.500625 10.453340 40 H 7.123278 8.914901 8.858452 9.049718 9.981880 41 H 4.918315 6.873518 6.585801 6.600803 7.521216 42 H 5.276682 6.504896 2.261503 3.352535 3.523523 43 H 4.703494 6.975535 3.834484 2.600441 2.705157 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185728 6.622383 6.151588 0.000000 10 N 15.683299 14.239285 13.681923 7.618349 0.000000 11 C 1.354596 1.321116 2.090491 7.815105 15.415062 12 C 1.322301 2.200081 1.340816 7.197106 14.605383 13 C 3.609925 2.432666 1.452857 4.910637 12.367705 14 C 4.481513 2.872430 2.438884 3.779967 11.382652 15 C 4.929215 3.741273 3.288777 3.587597 10.943350 16 C 5.553508 4.228397 4.209024 3.992825 11.062692 17 C 6.158078 5.194234 5.153936 4.760705 11.236590 18 C 6.438799 5.870782 5.529514 5.005366 11.054838 19 C 5.688284 5.371797 4.760348 4.974315 11.293820 20 C 4.773324 4.274047 3.541528 4.482575 11.393555 21 C 5.782192 4.334903 3.762777 2.408299 9.953454 22 C 7.086913 5.395307 5.048080 1.301417 8.877356 23 C 9.194627 7.255798 7.183832 2.306760 7.768978 24 C 9.303115 7.567962 7.258059 1.376907 6.866135 25 C 10.630404 8.981434 8.587114 2.459074 5.390405 26 C 11.808288 10.040077 9.744803 3.736846 4.831879 27 C 13.042190 11.342397 10.981898 4.876309 3.509264 28 C 13.216850 11.692511 11.194060 5.074426 2.595252 29 C 12.183985 10.806025 10.209696 4.228682 3.510612 30 C 10.857528 9.432644 8.869867 2.845153 4.833405 31 C 14.575507 13.098800 12.564730 6.476458 1.159755 32 H 2.150321 2.100299 3.131170 8.566743 16.166457 33 H 2.149884 3.228152 2.129233 7.344517 14.527665 34 H 5.853195 4.203175 4.460211 4.106119 11.182281 35 H 7.479668 6.953233 6.611683 5.421449 10.748590 36 H 6.033212 4.881980 4.038734 2.569393 9.724398 37 H 10.054825 8.033807 8.076882 3.349518 7.731841 38 H 11.850961 9.952676 9.787216 4.090805 5.633326 39 H 13.952025 12.179348 11.880547 5.838949 3.490692 40 H 12.500475 11.281366 10.589229 4.861729 3.493135 41 H 10.081098 8.808335 8.150746 2.477885 5.650069 42 H 3.933008 3.307388 2.068199 4.962145 12.158577 43 H 4.154896 2.792876 2.084976 5.128243 12.475247 11 12 13 14 15 11 C 0.000000 12 C 2.091916 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057800 3.615142 1.517752 0.000000 15 C 4.665109 4.126080 2.690407 1.569576 0.000000 16 C 5.054333 5.045620 3.894915 2.590704 1.480374 17 C 5.792035 5.752519 4.993729 3.828187 2.452385 18 C 6.371355 5.898918 5.311701 4.372464 2.813405 19 C 5.845636 4.983850 4.515361 3.891365 2.431946 20 C 4.893546 3.915303 3.184487 2.685756 1.470507 21 C 5.480905 4.795791 2.598837 1.469956 1.583599 22 C 6.613138 6.179072 3.885575 2.621547 2.680580 23 C 8.507388 8.409097 6.088379 4.795003 4.887525 24 C 8.799006 8.383119 6.045446 4.836617 4.720219 25 C 10.198399 9.654526 7.327726 6.190907 5.948842 26 C 11.285723 10.871164 8.492769 7.334805 7.188432 27 C 12.577079 12.064237 9.701478 8.585641 8.356019 28 C 12.885301 12.174728 9.894722 8.853117 8.477980 29 C 11.953515 11.108882 8.921438 7.939132 7.463928 30 C 10.589479 9.805587 7.594245 6.569979 6.133644 31 C 14.281619 13.511543 11.255729 10.248155 9.833310 32 H 1.080193 3.135938 4.463112 4.874479 5.434468 33 H 3.149948 1.079563 2.877022 4.063631 4.431886 34 H 5.117935 5.456193 4.160518 2.759677 2.220106 35 H 7.433646 6.950215 6.347365 5.370232 3.804046 36 H 5.954827 4.895086 2.757273 2.179012 2.211791 37 H 9.280664 9.332884 7.031751 5.736357 5.864531 38 H 11.217914 10.982646 8.579404 7.389060 7.384381 39 H 13.429649 12.999798 10.607475 9.477845 9.305261 40 H 12.378362 11.390169 9.314937 8.419292 7.845066 41 H 9.912712 9.000477 6.897975 5.947641 5.404847 42 H 4.145197 2.666202 1.086451 2.176198 2.903670 43 H 3.903795 3.175360 1.093047 2.120814 3.559833 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770733 2.379687 1.349505 0.000000 20 C 2.440750 2.731050 2.351353 1.335196 0.000000 21 C 2.639734 3.731201 4.051671 3.634798 2.644963 22 C 3.101230 4.133156 4.636588 4.574339 3.861511 23 C 4.748676 5.587716 6.304099 6.610836 6.126781 24 C 4.820577 5.534753 5.941994 6.128588 5.730781 25 C 6.057907 6.586095 6.798552 7.010490 6.774615 26 C 7.172746 7.701313 8.023747 8.331759 8.101803 27 C 8.361901 8.778636 8.965331 9.276292 9.148123 28 C 8.594836 8.893625 8.852198 9.085001 9.063421 29 C 7.698713 7.957105 7.766773 7.897371 7.906082 30 C 6.390184 6.753458 6.663828 6.770570 6.674786 31 C 9.951807 10.174386 10.047290 10.284357 10.336577 32 H 5.584061 6.248926 6.956147 6.584500 5.737127 33 H 5.523374 6.140150 6.039597 4.948765 3.931287 34 H 1.082030 2.111659 3.398284 3.852577 3.429413 35 H 3.306665 2.186946 1.088400 2.159651 3.326932 36 H 3.479172 4.384178 4.366742 3.691853 2.712019 37 H 5.576878 6.360725 7.164735 7.577309 7.136773 38 H 7.271059 7.890276 8.394291 8.754669 8.444479 39 H 9.246290 9.672946 9.930910 10.292204 10.156001 40 H 8.159471 8.315089 7.938065 7.993648 8.096868 41 H 5.799075 6.123630 5.879423 5.861335 5.784991 42 H 4.303933 5.246191 5.267678 4.263362 2.959868 43 H 4.681604 5.881408 6.294674 5.548313 4.218425 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540012 1.475884 0.000000 26 C 6.093394 4.721547 3.030114 2.508630 1.400381 27 C 7.278537 5.973939 4.411370 3.779826 2.421907 28 C 7.449888 6.309356 5.210815 4.270903 2.795154 29 C 6.489523 5.520478 4.950538 3.764978 2.421746 30 C 5.130021 4.135595 3.768221 2.485829 1.399849 31 C 8.828072 7.727498 6.622265 5.706385 4.230650 32 H 6.306793 7.326945 9.050528 9.462728 10.891028 33 H 5.012068 6.463528 8.798371 8.610860 9.787098 34 H 2.964110 3.082723 4.318834 4.694213 6.024073 35 H 4.879184 5.269228 6.686441 6.235528 6.900022 36 H 1.085153 2.128074 4.478493 3.909084 4.945383 37 H 4.932031 3.482941 1.080072 2.210753 2.943492 38 H 6.288632 4.841093 2.739099 2.738034 2.162194 39 H 8.220130 6.866029 5.073357 4.653928 3.404737 40 H 6.950221 6.156215 5.889920 4.632596 3.404626 41 H 4.479543 3.740985 4.033404 2.677372 2.146821 42 H 2.758499 4.154250 6.488569 6.216934 7.366937 43 H 3.075843 4.110077 6.089247 6.142241 7.427032 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454822 3.721374 32 H 11.920405 13.238151 13.615077 12.733336 11.359442 33 H 11.057742 12.182157 12.177367 11.042209 9.794341 34 H 6.994740 8.256916 8.663518 7.911221 6.583975 35 H 8.078726 8.898734 8.692994 7.617368 6.647259 36 H 6.249347 7.317702 7.317634 6.245742 4.958582 37 H 2.924281 4.254503 5.284137 5.303609 4.303883 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406543 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871012 3.393065 2.145382 1.083350 42 H 8.609842 9.729650 9.773471 8.703662 7.437272 43 H 8.496300 9.720402 9.999869 9.115163 7.800470 31 32 33 34 35 31 C 0.000000 32 H 15.024409 0.000000 33 H 13.466171 4.165298 0.000000 34 H 10.051870 5.513866 6.078182 0.000000 35 H 9.798281 7.985831 7.036773 4.190486 0.000000 36 H 8.635314 6.878199 4.878369 3.973540 5.126622 37 H 6.624223 9.745084 9.776398 5.020602 7.487376 38 H 4.583605 11.783135 11.263372 6.933088 8.520459 39 H 2.674758 14.053468 13.154437 9.060910 9.851804 40 H 2.675944 13.199991 11.229126 8.494859 7.711834 41 H 4.597454 10.727437 8.922354 6.146702 5.894270 42 H 11.080987 5.194392 2.573179 4.780663 6.249044 43 H 11.362408 4.810605 3.530626 4.759372 7.313350 36 37 38 39 40 36 H 0.000000 37 H 5.551039 0.000000 38 H 6.588339 2.281601 0.000000 39 H 8.308006 4.709002 2.455022 0.000000 40 H 6.575973 6.321250 4.955649 4.301348 0.000000 41 H 4.178300 4.774430 4.294951 4.954973 2.477011 42 H 2.494199 7.495641 8.824404 10.685729 8.980960 43 H 3.216651 6.968731 8.502617 10.573007 9.570491 41 42 43 41 H 0.000000 42 H 6.641670 0.000000 43 H 7.199729 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248768 0.0642522 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8934996770 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8593825248 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000005 0.000000 -0.000002 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 249. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2460 1722. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 249. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2504 1730. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001480 -0.000000402 0.000000197 2 9 -0.000000092 -0.000002262 -0.000000025 3 9 -0.000001052 0.000001103 -0.000000066 4 8 0.000001351 0.000000570 0.000000035 5 1 0.000001502 0.000000613 0.000000080 6 7 0.000000300 0.000001900 0.000000165 7 7 0.000001144 0.000001201 0.000000239 8 7 0.000000593 0.000001834 -0.000000035 9 7 -0.000000069 0.000000007 0.000000061 10 7 -0.000001491 -0.000001368 -0.000000103 11 6 0.000001130 0.000001395 0.000000088 12 6 -0.000000158 0.000001851 0.000000025 13 6 0.000000364 0.000001700 0.000000049 14 6 0.000000494 0.000000754 0.000000211 15 6 -0.000000179 -0.000000025 0.000000010 16 6 0.000000014 -0.000000834 -0.000000133 17 6 -0.000000484 -0.000001348 -0.000000262 18 6 -0.000001333 -0.000001263 -0.000000077 19 6 -0.000001748 -0.000000551 0.000000018 20 6 -0.000001437 0.000000369 -0.000000261 21 6 0.000000144 0.000000746 0.000000070 22 6 0.000000380 0.000000127 0.000000155 23 6 0.000001332 -0.000000656 0.000000050 24 6 0.000000535 -0.000000445 -0.000000090 25 6 0.000000050 -0.000000641 -0.000000078 26 6 0.000000572 -0.000000979 0.000000023 27 6 0.000000209 -0.000001025 0.000000002 28 6 -0.000000766 -0.000001043 0.000000011 29 6 -0.000001296 -0.000000780 -0.000000033 30 6 -0.000000837 -0.000000526 -0.000000066 31 6 -0.000001045 -0.000001351 -0.000000393 32 1 0.000001455 0.000001081 0.000000150 33 1 -0.000000712 0.000002264 0.000000051 34 1 0.000000785 -0.000001039 0.000000027 35 1 -0.000001802 -0.000001861 -0.000000179 36 1 -0.000000478 0.000001075 0.000000047 37 1 0.000001842 -0.000000996 0.000000068 38 1 0.000001352 -0.000001065 0.000000041 39 1 0.000000628 -0.000001401 -0.000000050 40 1 -0.000001969 -0.000000638 -0.000000179 41 1 -0.000001226 -0.000000284 -0.000000115 42 1 -0.000000293 0.000002016 0.000000068 43 1 0.000000813 0.000002179 0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002264 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 0.000000261 RMS 0.000000063 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= -2.68D-11 DEPred=-5.69D-11 R= 4.72D-01 Trust test= 4.72D-01 RLast= 7.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-7.20113434D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99651157D-03 Quartic linear search produced a step of -0.26090. Iteration 1 RMS(Cart)= 0.00002001 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24035 -0.00000 0.00000 -0.00000 -0.00000 3.24035 R3 2.53644 -0.00000 -0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 0.00000 0.00000 -0.00000 0.00000 2.55232 R5 1.84796 0.00000 -0.00000 0.00000 0.00000 1.84796 R6 2.60110 0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 -0.00000 0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 -0.00000 0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 0.00000 -0.00000 0.00000 0.00000 2.49655 R11 2.53378 -0.00000 -0.00000 0.00000 -0.00000 2.53378 R12 2.74550 0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 0.00000 -0.00000 0.00000 0.00000 2.45932 R14 2.60198 -0.00000 -0.00000 0.00000 -0.00000 2.60198 R15 2.19162 0.00000 0.00000 0.00000 0.00000 2.19162 R16 2.04127 0.00000 0.00000 -0.00000 0.00000 2.04127 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 0.00000 -0.00000 0.00000 0.00000 2.86814 R19 2.05309 0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 0.00000 -0.00000 0.00000 -0.00000 2.06556 R21 2.96607 0.00000 -0.00000 -0.00000 -0.00000 2.96607 R22 2.77781 0.00000 0.00000 0.00000 0.00000 2.77781 R23 2.79750 0.00000 -0.00000 0.00000 0.00000 2.79750 R24 2.77886 0.00000 0.00000 0.00000 0.00000 2.77886 R25 2.99257 -0.00000 -0.00000 0.00000 0.00000 2.99257 R26 2.54414 0.00000 -0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R28 2.73954 -0.00000 -0.00000 0.00000 0.00000 2.73954 R29 2.55019 -0.00000 -0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 -0.00000 -0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 -0.00000 0.00000 -0.00000 -0.00000 2.52315 R32 2.79137 0.00000 0.00000 0.00000 0.00000 2.79137 R33 2.05064 0.00000 0.00000 0.00000 0.00000 2.05064 R34 2.58389 -0.00000 -0.00000 -0.00000 -0.00000 2.58389 R35 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R36 2.78902 -0.00000 -0.00000 -0.00000 -0.00000 2.78902 R37 2.64634 0.00000 -0.00000 -0.00000 -0.00000 2.64634 R38 2.64533 -0.00000 -0.00000 0.00000 -0.00000 2.64533 R39 2.61822 0.00000 0.00000 -0.00000 0.00000 2.61822 R40 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R41 2.64485 -0.00000 -0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 -0.00000 -0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 -0.00000 -0.00000 0.00000 -0.00000 2.64369 R44 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 R45 2.61927 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04862 -0.00000 -0.00000 0.00000 -0.00000 2.04862 R47 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.55370 0.00000 0.00000 -0.00000 0.00000 1.55370 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79392 -0.00000 -0.00000 -0.00000 -0.00000 1.79392 A4 1.79324 -0.00000 0.00000 -0.00000 -0.00000 1.79324 A5 1.90961 -0.00000 0.00000 -0.00000 -0.00000 1.90961 A6 2.09550 -0.00000 -0.00000 -0.00000 -0.00000 2.09550 A7 2.27783 0.00000 0.00000 0.00000 0.00000 2.27783 A8 1.94999 -0.00000 0.00000 -0.00000 -0.00000 1.94999 A9 2.00108 0.00000 -0.00000 0.00000 0.00000 2.00108 A10 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A11 2.12379 -0.00000 0.00000 -0.00000 -0.00000 2.12379 A12 1.92690 0.00000 -0.00000 0.00000 0.00000 1.92690 A13 2.21214 -0.00000 0.00000 -0.00000 -0.00000 2.21214 A14 2.14415 -0.00000 -0.00000 -0.00000 -0.00000 2.14415 A15 1.92600 0.00000 0.00000 0.00000 0.00000 1.92601 A16 1.88853 -0.00000 0.00000 -0.00000 -0.00000 1.88853 A17 1.90492 0.00000 -0.00000 0.00000 -0.00000 1.90492 A18 1.96016 0.00000 -0.00000 -0.00000 -0.00000 1.96016 A19 1.87680 -0.00000 0.00000 0.00000 0.00000 1.87680 A20 1.90688 0.00000 -0.00000 -0.00000 -0.00000 1.90688 A21 1.97487 -0.00000 0.00000 0.00000 0.00000 1.97487 A22 2.00860 0.00000 -0.00000 0.00000 0.00000 2.00860 A23 2.00633 0.00000 0.00000 -0.00000 0.00000 2.00633 A24 2.11608 0.00000 -0.00000 -0.00000 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-3.13895 D112 0.00163 -0.00000 0.00000 0.00000 0.00000 0.00163 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 0.000020 0.000004 NO Predicted change in Energy=-1.797811D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695345 5.257291 7.294706 2 9 0 -1.100815 8.022730 3.891108 3 9 0 3.912811 9.708375 3.997480 4 8 0 3.114896 5.640124 4.848015 5 1 0 3.295250 5.419602 3.912531 6 7 0 5.250456 7.453937 0.932525 7 7 0 4.383812 6.031056 2.448299 8 7 0 4.972020 7.081488 3.069393 9 7 0 2.056605 7.510301 8.469258 10 7 0 -0.504684 9.396304 15.391833 11 6 0 4.574655 6.304208 1.169895 12 6 0 5.477646 7.916540 2.150253 13 6 0 4.954547 7.172608 4.519285 14 6 0 3.552143 6.930080 5.046559 15 6 0 2.440578 8.033168 4.940803 16 6 0 1.079884 7.561397 4.598089 17 6 0 0.133653 8.438858 4.214370 18 6 0 0.374105 9.858650 4.381743 19 6 0 1.662542 10.257991 4.341489 20 6 0 2.679108 9.399452 4.452168 21 6 0 3.098886 7.552752 6.298601 22 6 0 2.318483 6.883459 7.359225 23 6 0 1.041622 5.476921 8.864630 24 6 0 1.332592 6.725901 9.338968 25 6 0 0.939176 7.282744 10.647931 26 6 0 0.403114 6.470678 11.655032 27 6 0 0.027932 7.009343 12.875153 28 6 0 0.191175 8.379816 13.107568 29 6 0 0.732339 9.200535 12.112223 30 6 0 1.102010 8.651030 10.894622 31 6 0 -0.193670 8.942266 14.370974 32 1 0 4.213508 5.650007 0.389888 33 1 0 5.989123 8.831478 2.408585 34 1 0 0.850603 6.506718 4.674719 35 1 0 -0.454773 10.488624 4.699090 36 1 0 3.738343 8.328366 6.707349 37 1 0 0.478339 4.686862 9.339052 38 1 0 0.285303 5.404476 11.496246 39 1 0 -0.384940 6.373619 13.650004 40 1 0 0.859371 10.261582 12.294635 41 1 0 1.521683 9.280161 10.118919 42 1 0 5.338661 8.148572 4.802700 43 1 0 5.601559 6.395926 4.935086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201023 0.000000 3 F 5.966658 5.290478 0.000000 4 O 2.854467 4.936061 4.232109 0.000000 5 H 3.745017 5.109024 4.333841 0.977900 0.000000 6 N 7.611926 7.029608 4.033080 4.814727 4.103874 7 N 5.595912 6.010790 4.018019 2.742556 1.924271 8 N 5.649563 6.200039 2.980572 2.947870 2.506851 9 N 2.566347 5.584921 5.317314 4.210813 5.164206 10 N 9.356015 11.597790 12.224685 11.763603 12.729023 11 C 6.848340 6.524513 4.474553 4.012538 3.153007 12 C 6.916849 6.805733 3.011914 4.247655 3.755419 13 C 4.689754 6.146927 2.790629 2.416792 2.488864 14 C 3.361561 4.917211 2.991583 1.376442 1.906189 15 C 3.715067 3.693701 2.421497 2.487966 2.935734 16 C 3.599922 2.338396 3.604959 2.809809 3.156759 17 C 4.695713 1.342226 3.992587 4.137902 4.382090 18 C 5.603886 2.405559 3.562679 5.052258 5.334642 19 C 5.807716 3.582649 2.341822 4.867299 5.124427 20 C 5.119112 4.061769 1.350629 3.805148 4.063255 21 C 2.869023 4.863578 3.256431 2.400542 3.206590 22 C 1.742666 5.001737 4.671548 2.913130 3.869967 23 C 1.714717 5.983904 7.059610 4.523085 5.441086 24 C 2.543111 6.105932 6.639592 4.952190 5.916474 25 C 3.989784 7.096745 7.678196 6.408665 7.374822 26 C 4.706869 8.059106 9.024343 7.374217 8.331600 27 C 6.082051 9.111206 10.059331 8.708562 9.671155 28 C 6.767722 9.313424 9.930223 9.180102 10.146273 29 C 6.299605 8.504963 8.730541 8.433376 9.386103 30 C 4.982862 7.368609 7.522576 7.048314 8.000127 31 C 8.198841 10.559168 11.183000 10.608369 11.574142 32 H 7.360155 6.791935 5.438335 4.591507 3.647642 33 H 7.421962 7.288290 2.757645 4.939306 4.599968 34 H 3.023076 2.592367 4.481784 2.430646 2.781915 35 H 6.223108 2.674104 4.491863 6.022679 6.354237 36 H 3.735014 5.607323 3.046023 3.327530 4.058109 37 H 2.446598 6.580412 8.095899 5.294295 6.157843 38 H 4.434279 8.161783 9.376239 7.229185 8.159213 39 H 6.779645 9.923108 11.079823 9.500625 10.453341 40 H 7.123277 8.914822 8.858460 9.049720 9.981881 41 H 4.918315 6.873445 6.585809 6.600805 7.521217 42 H 5.276680 6.504897 2.261507 3.352536 3.523522 43 H 4.703488 6.975543 3.834488 2.600445 2.705160 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354679 0.000000 9 N 8.185732 6.622387 6.151591 0.000000 10 N 15.683303 14.239289 13.681929 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815109 15.415065 12 C 1.322300 2.200081 1.340816 7.197109 14.605389 13 C 3.609925 2.432666 1.452857 4.910640 12.367713 14 C 4.481514 2.872433 2.438885 3.779968 11.382653 15 C 4.929220 3.741281 3.288779 3.587593 10.943342 16 C 5.553520 4.228414 4.209032 3.992812 11.062669 17 C 6.158105 5.194263 5.153953 4.760677 11.236541 18 C 6.438831 5.870812 5.529532 5.005331 11.054778 19 C 5.688311 5.371821 4.760362 4.974291 11.293780 20 C 4.773337 4.274061 3.541535 4.482568 11.393543 21 C 5.782196 4.334907 3.762779 2.408299 9.953455 22 C 7.086916 5.395309 5.048081 1.301417 8.877356 23 C 9.194627 7.255798 7.183832 2.306760 7.768976 24 C 9.303117 7.567964 7.258061 1.376907 6.866134 25 C 10.630407 8.981437 8.587117 2.459074 5.390405 26 C 11.808289 10.040078 9.744804 3.736845 4.831879 27 C 13.042192 11.342399 10.981900 4.876308 3.509264 28 C 13.216854 11.692514 11.194065 5.074426 2.595252 29 C 12.183991 10.806030 10.209703 4.228684 3.510611 30 C 10.857533 9.432649 8.869873 2.845155 4.833405 31 C 14.575511 13.098804 12.564735 6.476458 1.159756 32 H 2.150321 2.100299 3.131170 8.566746 16.166460 33 H 2.149884 3.228152 2.129233 7.344519 14.527673 34 H 5.853200 4.203185 4.460215 4.106111 11.182264 35 H 7.479704 6.953263 6.611700 5.421402 10.748507 36 H 6.033217 4.881984 4.038736 2.569396 9.724404 37 H 10.054825 8.033807 8.076882 3.349518 7.731839 38 H 11.850960 9.952675 9.787213 4.090803 5.633326 39 H 13.952026 12.179349 11.880548 5.838948 3.490692 40 H 12.500482 11.281373 10.589239 4.861731 3.493134 41 H 10.081105 8.808341 8.150755 2.477888 5.650068 42 H 3.933008 3.307388 2.068199 4.962150 12.158587 43 H 4.154896 2.792875 2.084976 5.128245 12.475256 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057803 3.615142 1.517752 0.000000 15 C 4.665118 4.126082 2.690405 1.569575 0.000000 16 C 5.054351 5.045626 3.894918 2.590705 1.480375 17 C 5.792068 5.752535 4.993735 3.828188 2.452385 18 C 6.371393 5.898938 5.311703 4.372463 2.813404 19 C 5.845666 4.983867 4.515363 3.891363 2.431945 20 C 4.893562 3.915310 3.184488 2.685756 1.470508 21 C 5.480910 4.795793 2.598836 1.469956 1.583599 22 C 6.613141 6.179073 3.885575 2.621548 2.680579 23 C 8.507389 8.409097 6.088379 4.795004 4.887525 24 C 8.799008 8.383121 6.045448 4.836618 4.720216 25 C 10.198402 9.654529 7.327730 6.190908 5.948837 26 C 11.285724 10.871165 8.492770 7.334805 7.188429 27 C 12.577081 12.064239 9.701480 8.585641 8.356015 28 C 12.885304 12.174733 9.894729 8.853118 8.477973 29 C 11.953520 11.108889 8.921448 7.939135 7.463919 30 C 10.589483 9.805593 7.594254 6.569982 6.133635 31 C 14.281622 13.511549 11.255736 10.248157 9.833303 32 H 1.080193 3.135937 4.463112 4.874482 5.434479 33 H 3.149947 1.079563 2.877022 4.063630 4.431884 34 H 5.117945 5.456194 4.160520 2.759678 2.220106 35 H 7.433686 6.950236 6.347364 5.370227 3.804043 36 H 5.954832 4.895089 2.757273 2.179013 2.211792 37 H 9.280664 9.332883 7.031751 5.736357 5.864532 38 H 11.217913 10.982645 8.579401 7.389059 7.384380 39 H 13.429650 12.999799 10.607475 9.477845 9.305258 40 H 12.378367 11.390179 9.314950 8.419296 7.845055 41 H 9.912717 9.000485 6.897988 5.947645 5.404835 42 H 4.145197 2.666201 1.086451 2.176198 2.903666 43 H 3.903794 3.175361 1.093047 2.120814 3.559831 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770732 2.379686 1.349504 0.000000 20 C 2.440750 2.731049 2.351353 1.335195 0.000000 21 C 2.639733 3.731195 4.051660 3.634789 2.644963 22 C 3.101225 4.133142 4.636569 4.574326 3.861509 23 C 4.748671 5.587701 6.304079 6.610823 6.126780 24 C 4.820565 5.534725 5.941961 6.128566 5.730776 25 C 6.057890 6.586059 6.798508 7.010461 6.774607 26 C 7.172736 7.701286 8.023711 8.331736 8.101798 27 C 8.361887 8.778602 8.965289 9.276264 9.148116 28 C 8.594815 8.893580 8.852143 9.084965 9.063411 29 C 7.698686 7.957051 7.766709 7.897328 7.906069 30 C 6.390158 6.753407 6.663767 6.770530 6.674773 31 C 9.951784 10.174339 10.047231 10.284319 10.336565 32 H 5.584082 6.248965 6.956191 6.584534 5.737145 33 H 5.523375 6.140158 6.039608 4.948774 3.931288 34 H 1.082030 2.111659 3.398285 3.852575 3.429413 35 H 3.306664 2.186947 1.088400 2.159651 3.326932 36 H 3.479170 4.384170 4.366728 3.691842 2.712019 37 H 5.576875 6.360711 7.164717 7.577298 7.136772 38 H 7.271055 7.890260 8.394267 8.754653 8.444476 39 H 9.246279 9.672918 9.930874 10.292180 10.155995 40 H 8.159439 8.315027 7.937991 7.993599 8.096851 41 H 5.799043 6.123571 5.879351 5.861287 5.784975 42 H 4.303932 5.246190 5.267674 4.263357 2.959864 43 H 4.681607 5.881412 6.294675 5.548312 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217248 1.367337 0.000000 25 C 4.863530 3.588525 2.540011 1.475884 0.000000 26 C 6.093393 4.721546 3.030114 2.508630 1.400381 27 C 7.278536 5.973938 4.411369 3.779825 2.421906 28 C 7.449889 6.309356 5.210814 4.270903 2.795154 29 C 6.489525 5.520479 4.950537 3.764978 2.421746 30 C 5.130023 4.135596 3.768220 2.485830 1.399849 31 C 8.828073 7.727498 6.622264 5.706385 4.230650 32 H 6.306798 7.326948 9.050529 9.462730 10.891030 33 H 5.012069 6.463529 8.798372 8.610862 9.787102 34 H 2.964112 3.082723 4.318834 4.694207 6.024062 35 H 4.879167 5.269201 6.686411 6.235481 6.899961 36 H 1.085153 2.128074 4.478494 3.909086 4.945386 37 H 4.932031 3.482942 1.080072 2.210753 2.943491 38 H 6.288629 4.841091 2.739100 2.738034 2.162194 39 H 8.220129 6.866028 5.073356 4.653928 3.404737 40 H 6.950224 6.156217 5.889918 4.632596 3.404626 41 H 4.479547 3.740987 4.033402 2.677372 2.146821 42 H 2.758498 4.154251 6.488570 6.216937 7.366943 43 H 3.075840 4.110076 6.089246 6.142242 7.427036 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454822 3.721374 32 H 11.920406 13.238152 13.615080 12.733339 11.359445 33 H 11.057742 12.182160 12.177373 11.042217 9.794348 34 H 6.994735 8.256909 8.663503 7.911201 6.583956 35 H 8.078675 8.898674 8.692917 7.617279 6.647175 36 H 6.249346 7.317703 7.317639 6.245750 4.958591 37 H 2.924282 4.254503 5.284135 5.303606 4.303881 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156611 3.406543 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871012 3.393065 2.145382 1.083350 42 H 8.609844 9.729655 9.773480 8.703675 7.437284 43 H 8.496299 9.720404 9.999876 9.115176 7.800481 31 32 33 34 35 31 C 0.000000 32 H 15.024412 0.000000 33 H 13.466178 4.165298 0.000000 34 H 10.051853 5.513879 6.078180 0.000000 35 H 9.798200 7.985880 7.036785 4.190486 0.000000 36 H 8.635319 6.878205 4.878371 3.973542 5.126601 37 H 6.624220 9.745084 9.776398 5.020603 7.487348 38 H 4.583605 11.783135 11.263370 6.933090 8.520423 39 H 2.674758 14.053470 13.154438 9.060906 9.851751 40 H 2.675943 13.199995 11.229138 8.494834 7.711733 41 H 4.597454 10.727440 8.922364 6.146678 5.894175 42 H 11.080997 5.194392 2.573179 4.780663 6.249036 43 H 11.362416 4.810604 3.530628 4.759376 7.313346 36 37 38 39 40 36 H 0.000000 37 H 5.551039 0.000000 38 H 6.588335 2.281605 0.000000 39 H 8.308005 4.709003 2.455022 0.000000 40 H 6.575984 6.321247 4.955649 4.301348 0.000000 41 H 4.178314 4.774427 4.294951 4.954973 2.477011 42 H 2.494199 7.495642 8.824401 10.685731 8.980976 43 H 3.216646 6.968730 8.502610 10.573006 9.570507 41 42 43 41 H 0.000000 42 H 6.641686 0.000000 43 H 7.199745 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248773 0.0642524 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8937136777 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8595965203 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1312. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1224 241. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1312. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1805 1312. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001492 -0.000000237 0.000000075 2 9 -0.000000324 -0.000002278 -0.000000168 3 9 -0.000001436 0.000000988 -0.000000008 4 8 0.000001441 0.000000608 0.000000077 5 1 0.000001506 0.000000635 0.000000141 6 7 0.000000341 0.000001732 0.000000017 7 7 0.000001106 0.000001358 0.000000069 8 7 0.000000457 0.000001569 0.000000132 9 7 0.000000108 -0.000000076 -0.000000080 10 7 -0.000001480 -0.000001450 -0.000000149 11 6 0.000001076 0.000001361 0.000000240 12 6 -0.000000116 0.000001993 0.000000056 13 6 0.000000314 0.000001780 0.000000127 14 6 0.000000420 0.000000768 0.000000200 15 6 -0.000000354 0.000000237 -0.000000044 16 6 0.000000228 -0.000000858 0.000000025 17 6 -0.000000314 -0.000001717 0.000000020 18 6 -0.000001515 -0.000001235 -0.000000229 19 6 -0.000001565 -0.000000222 -0.000000233 20 6 -0.000000915 -0.000000032 0.000000028 21 6 0.000000064 0.000000659 0.000000053 22 6 0.000000455 0.000000191 -0.000000028 23 6 0.000001304 -0.000000700 0.000000044 24 6 0.000000480 -0.000000412 0.000000100 25 6 0.000000040 -0.000000677 -0.000000012 26 6 0.000000574 -0.000000972 -0.000000038 27 6 0.000000172 -0.000001209 -0.000000097 28 6 -0.000000696 -0.000000992 -0.000000098 29 6 -0.000001183 -0.000000722 -0.000000114 30 6 -0.000000837 -0.000000550 -0.000000058 31 6 -0.000001125 -0.000001179 -0.000000123 32 1 0.000001496 0.000001084 0.000000144 33 1 -0.000000653 0.000002363 0.000000079 34 1 0.000000787 -0.000000842 0.000000019 35 1 -0.000001918 -0.000001760 -0.000000247 36 1 -0.000000541 0.000000981 -0.000000005 37 1 0.000001820 -0.000001020 0.000000083 38 1 0.000001279 -0.000001021 0.000000033 39 1 0.000000549 -0.000001404 -0.000000022 40 1 -0.000001907 -0.000000649 -0.000000141 41 1 -0.000001175 -0.000000285 -0.000000097 42 1 -0.000000285 0.000002013 0.000000069 43 1 0.000000831 0.000002178 0.000000158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002363 RMS 0.000000917 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 0.000000068 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= 3.55D-11 DEPred=-1.80D-11 R=-1.97D+00 Trust test=-1.97D+00 RLast= 6.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-9.57519521D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99651173D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004377 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24035 -0.00000 0.00000 -0.00000 -0.00000 3.24035 R3 2.53644 0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 -0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 -0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 -0.00000 0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 -0.00000 0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 0.00000 0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R15 2.19162 -0.00000 0.00000 0.00000 0.00000 2.19162 R16 2.04127 -0.00000 0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 0.00000 0.00000 0.00000 0.00000 2.86814 R19 2.05309 0.00000 0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R21 2.96607 -0.00000 0.00000 0.00000 0.00000 2.96607 R22 2.77781 -0.00000 0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 -0.00000 0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 -0.00000 0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 0.00000 0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 -0.00000 0.00000 0.00000 0.00000 2.54414 R27 2.04474 -0.00000 0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 0.00000 0.00000 -0.00000 -0.00000 2.73954 R29 2.55019 0.00000 0.00000 0.00000 0.00000 2.55020 R30 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R31 2.52315 0.00000 0.00000 0.00000 0.00000 2.52315 R32 2.79137 -0.00000 0.00000 0.00000 0.00000 2.79137 R33 2.05064 -0.00000 0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04104 0.00000 0.00000 -0.00000 -0.00000 2.04104 R36 2.78902 -0.00000 0.00000 0.00000 0.00000 2.78902 R37 2.64634 -0.00000 0.00000 0.00000 0.00000 2.64634 R38 2.64533 -0.00000 0.00000 0.00000 0.00000 2.64533 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R42 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R43 2.64369 0.00000 0.00000 -0.00000 -0.00000 2.64369 R44 2.71270 0.00000 0.00000 -0.00000 -0.00000 2.71270 R45 2.61927 0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.55370 0.00000 0.00000 0.00000 0.00000 1.55370 A2 1.86579 -0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79392 -0.00000 0.00000 -0.00000 -0.00000 1.79392 A4 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A5 1.90961 -0.00000 0.00000 -0.00000 -0.00000 1.90961 A6 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A7 2.27783 -0.00000 0.00000 -0.00000 -0.00000 2.27783 A8 1.94999 -0.00000 0.00000 0.00000 0.00000 1.94999 A9 2.00108 0.00000 0.00000 0.00000 0.00000 2.00108 A10 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A11 2.12379 -0.00000 0.00000 -0.00000 -0.00000 2.12379 A12 1.92690 0.00000 0.00000 0.00000 0.00000 1.92690 A13 2.21214 -0.00000 0.00000 -0.00000 -0.00000 2.21214 A14 2.14415 -0.00000 0.00000 -0.00000 -0.00000 2.14415 A15 1.92601 0.00000 0.00000 -0.00000 -0.00000 1.92600 A16 1.88853 -0.00000 0.00000 0.00000 0.00000 1.88853 A17 1.90492 -0.00000 0.00000 0.00000 0.00000 1.90492 A18 1.96016 -0.00000 0.00000 0.00000 0.00000 1.96016 A19 1.87680 -0.00000 0.00000 -0.00000 -0.00000 1.87680 A20 1.90688 0.00000 0.00000 0.00000 0.00000 1.90688 A21 1.97487 0.00000 0.00000 -0.00000 -0.00000 1.97487 A22 2.00860 -0.00000 0.00000 -0.00000 -0.00000 2.00860 A23 2.00633 -0.00000 0.00000 0.00000 0.00000 2.00633 A24 2.11608 0.00000 0.00000 0.00000 0.00000 2.11608 A25 2.10962 0.00000 0.00000 0.00000 0.00000 2.10962 A26 2.02926 -0.00000 0.00000 -0.00000 -0.00000 2.02926 A27 2.16578 -0.00000 0.00000 -0.00000 -0.00000 2.16578 A28 1.94794 0.00000 0.00000 0.00000 0.00000 1.94794 A29 2.07592 -0.00000 0.00000 0.00000 0.00000 2.07592 A30 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A31 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A32 2.08174 -0.00000 0.00000 0.00000 0.00000 2.08174 A33 2.10196 -0.00000 0.00000 -0.00000 -0.00000 2.10196 A34 2.10946 0.00000 0.00000 -0.00000 -0.00000 2.10946 A35 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A36 2.08154 0.00000 0.00000 0.00000 0.00000 2.08154 A37 2.03166 -0.00000 0.00000 0.00000 0.00000 2.03167 A38 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 A39 2.17064 0.00000 0.00000 -0.00000 -0.00000 2.17064 A40 2.13431 -0.00000 0.00000 -0.00000 -0.00000 2.13431 A41 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 A42 2.11820 -0.00000 0.00000 -0.00000 -0.00000 2.11820 A43 2.09610 0.00000 0.00000 0.00000 0.00000 2.09611 A44 2.19267 -0.00000 0.00000 -0.00000 -0.00000 2.19267 A45 2.02851 -0.00000 0.00000 -0.00000 -0.00000 2.02851 A46 2.13351 -0.00000 0.00000 0.00000 0.00000 2.13351 A47 1.92954 0.00000 0.00000 -0.00000 -0.00000 1.92954 A48 1.94413 0.00000 0.00000 -0.00000 -0.00000 1.94413 A49 1.99225 -0.00000 0.00000 -0.00000 -0.00000 1.99225 A50 2.19586 -0.00000 0.00000 -0.00000 -0.00000 2.19586 A51 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A52 1.93209 -0.00000 0.00000 0.00000 0.00000 1.93209 A53 2.10284 0.00000 0.00000 -0.00000 -0.00000 2.10284 A54 2.24820 0.00000 0.00000 0.00000 0.00000 2.24820 A55 1.99670 -0.00000 0.00000 -0.00000 -0.00000 1.99670 A56 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A57 2.20879 -0.00000 0.00000 -0.00000 -0.00000 2.20879 A58 2.11891 -0.00000 0.00000 -0.00000 -0.00000 2.11891 A59 2.08757 0.00000 0.00000 0.00000 0.00000 2.08757 A60 2.07671 0.00000 0.00000 -0.00000 -0.00000 2.07671 A61 2.10775 0.00000 0.00000 0.00000 0.00000 2.10775 A62 2.10186 -0.00000 0.00000 0.00000 0.00000 2.10186 A63 2.07351 -0.00000 0.00000 -0.00000 -0.00000 2.07351 A64 2.08904 -0.00000 0.00000 0.00000 0.00000 2.08904 A65 2.09974 0.00000 0.00000 -0.00000 -0.00000 2.09974 A66 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A67 2.09603 -0.00000 0.00000 -0.00000 -0.00000 2.09603 A68 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A69 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A70 2.08932 -0.00000 0.00000 0.00000 0.00000 2.08932 A71 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A72 2.09970 0.00000 0.00000 -0.00000 -0.00000 2.09970 A73 2.10749 -0.00000 0.00000 -0.00000 -0.00000 2.10749 A74 2.07889 0.00000 0.00000 -0.00000 -0.00000 2.07889 A75 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 A76 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 A77 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D2 3.13443 0.00000 0.00000 0.00000 0.00000 3.13443 D3 -0.00873 -0.00000 0.00000 -0.00000 -0.00000 -0.00873 D4 3.12197 0.00000 0.00000 0.00000 0.00000 3.12197 D5 -0.84939 -0.00000 0.00000 -0.00001 -0.00001 -0.84940 D6 1.68806 -0.00000 0.00000 -0.00002 -0.00002 1.68804 D7 2.91112 0.00000 0.00000 -0.00002 -0.00002 2.91110 D8 -0.00816 -0.00000 0.00000 -0.00000 -0.00000 -0.00816 D9 3.13412 -0.00000 0.00000 -0.00000 -0.00000 3.13411 D10 0.00732 0.00000 0.00000 0.00000 0.00000 0.00732 D11 -3.13052 -0.00000 0.00000 0.00000 0.00000 -3.13052 D12 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 D13 3.11970 0.00000 0.00000 0.00000 0.00000 3.11970 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13673 -0.00000 0.00000 -0.00000 -0.00000 -3.13673 D16 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D17 3.13351 -0.00000 0.00000 -0.00000 -0.00000 3.13350 D18 -3.12184 -0.00000 0.00000 -0.00000 -0.00000 -3.12184 D19 0.01617 -0.00000 0.00000 0.00000 0.00000 0.01617 D20 -0.84256 0.00000 0.00000 0.00001 0.00001 -0.84255 D21 -2.99357 -0.00000 0.00000 0.00001 0.00001 -2.99356 D22 1.21626 0.00000 0.00000 0.00001 0.00001 1.21627 D23 2.27259 0.00000 0.00000 0.00001 0.00001 2.27260 D24 0.12158 -0.00000 0.00000 0.00001 0.00001 0.12159 D25 -1.95177 0.00000 0.00000 0.00001 0.00001 -1.95176 D26 -0.00443 -0.00000 0.00000 -0.00000 -0.00000 -0.00443 D27 -3.13207 0.00000 0.00000 -0.00000 -0.00000 -3.13207 D28 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D29 -3.13471 -0.00000 0.00000 -0.00000 -0.00000 -3.13471 D30 1.17087 -0.00000 0.00000 0.00001 0.00001 1.17088 D31 -1.32503 0.00000 0.00000 0.00001 0.00001 -1.32502 D32 -2.63034 -0.00000 0.00000 0.00001 0.00001 -2.63033 D33 -3.00356 0.00000 0.00000 0.00001 0.00001 -3.00355 D34 0.78372 0.00000 0.00000 0.00001 0.00001 0.78373 D35 -0.52159 -0.00000 0.00000 0.00001 0.00001 -0.52158 D36 -0.90516 -0.00000 0.00000 0.00001 0.00001 -0.90515 D37 2.88213 0.00000 0.00000 0.00001 0.00001 2.88214 D38 1.57681 -0.00000 0.00000 0.00001 0.00001 1.57682 D39 -0.03495 0.00000 0.00000 -0.00001 -0.00001 -0.03496 D40 -2.58470 0.00000 0.00000 0.00001 0.00001 -2.58470 D41 2.44944 0.00000 0.00000 -0.00001 -0.00001 2.44943 D42 -0.10031 0.00000 0.00000 0.00000 0.00000 -0.10031 D43 0.07799 -0.00000 0.00000 0.00001 0.00001 0.07800 D44 2.67106 -0.00000 0.00000 0.00000 0.00000 2.67106 D45 -2.39296 -0.00000 0.00000 0.00001 0.00001 -2.39295 D46 0.20010 -0.00000 0.00000 -0.00000 -0.00000 0.20010 D47 -2.89970 0.00000 0.00000 0.00003 0.00003 -2.89968 D48 0.25882 0.00000 0.00000 0.00002 0.00002 0.25884 D49 -0.27818 0.00000 0.00000 0.00001 0.00001 -0.27817 D50 2.88034 -0.00000 0.00000 0.00001 0.00001 2.88035 D51 2.27671 0.00000 0.00000 0.00003 0.00003 2.27674 D52 -0.84795 0.00000 0.00000 0.00002 0.00002 -0.84793 D53 0.06504 -0.00000 0.00000 -0.00003 -0.00003 0.06501 D54 3.09162 -0.00000 0.00000 -0.00003 -0.00003 3.09160 D55 -2.50838 0.00000 0.00000 -0.00002 -0.00002 -2.50839 D56 0.51821 -0.00000 0.00000 -0.00001 -0.00001 0.51819 D57 1.22662 -0.00000 0.00000 -0.00003 -0.00003 1.22659 D58 -2.02999 -0.00000 0.00000 -0.00003 -0.00003 -2.03002 D59 -0.22248 0.00000 0.00000 -0.00001 -0.00001 -0.22249 D60 -2.56453 -0.00000 0.00000 -0.00001 -0.00001 -2.56454 D61 2.28299 0.00000 0.00000 0.00001 0.00001 2.28300 D62 -0.05905 0.00000 0.00000 0.00001 0.00001 -0.05905 D63 3.13257 -0.00000 0.00000 -0.00000 -0.00000 3.13257 D64 -0.20337 0.00000 0.00000 -0.00000 -0.00000 -0.20337 D65 -0.02615 0.00000 0.00000 -0.00000 -0.00000 -0.02615 D66 2.92110 0.00000 0.00000 0.00000 0.00000 2.92110 D67 -2.83580 -0.00000 0.00000 -0.00001 -0.00001 -2.83580 D68 0.48866 -0.00000 0.00000 -0.00001 -0.00001 0.48865 D69 0.49639 -0.00000 0.00000 -0.00001 -0.00001 0.49638 D70 -2.46234 -0.00000 0.00000 -0.00001 -0.00001 -2.46235 D71 -0.26150 0.00000 0.00000 0.00000 0.00000 -0.26149 D72 2.68490 0.00000 0.00000 0.00001 0.00001 2.68491 D73 2.76702 -0.00000 0.00000 0.00001 0.00001 2.76703 D74 -0.25585 0.00000 0.00000 0.00001 0.00001 -0.25584 D75 -0.07122 -0.00000 0.00000 -0.00003 -0.00003 -0.07125 D76 3.05468 -0.00000 0.00000 -0.00004 -0.00004 3.05464 D77 1.26045 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0.00000 0.00000 0.00000 -0.00693 D96 3.13567 -0.00000 0.00000 0.00000 0.00000 3.13567 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D99 3.12442 -0.00000 0.00000 0.00000 0.00000 3.12443 D100 -0.01088 -0.00000 0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D104 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D110 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 -0.00000 0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 0.00000 -0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000286 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-3.350102D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695302 5.257316 7.294696 2 9 0 -1.100804 8.022680 3.891012 3 9 0 3.912807 9.708377 3.997493 4 8 0 3.114899 5.640130 4.848033 5 1 0 3.295252 5.419608 3.912548 6 7 0 5.250475 7.453943 0.932546 7 7 0 4.383809 6.031071 2.448317 8 7 0 4.972023 7.081498 3.069413 9 7 0 2.056595 7.510311 8.469266 10 7 0 -0.504627 9.396274 15.391878 11 6 0 4.574663 6.304219 1.169915 12 6 0 5.477661 7.916545 2.150275 13 6 0 4.954542 7.172621 4.519305 14 6 0 3.552136 6.930091 5.046571 15 6 0 2.440562 8.033171 4.940793 16 6 0 1.079879 7.561382 4.598061 17 6 0 0.133651 8.438827 4.214294 18 6 0 0.374087 9.858625 4.381636 19 6 0 1.662522 10.257978 4.341412 20 6 0 2.679091 9.399449 4.452143 21 6 0 3.098861 7.552770 6.298602 22 6 0 2.318458 6.883477 7.359225 23 6 0 1.041591 5.476939 8.864627 24 6 0 1.332578 6.725912 9.338974 25 6 0 0.939179 7.282747 10.647946 26 6 0 0.403092 6.470681 11.655034 27 6 0 0.027925 7.009338 12.875163 28 6 0 0.191208 8.379803 13.107599 29 6 0 0.732396 9.200522 12.112267 30 6 0 1.102052 8.651024 10.894658 31 6 0 -0.193623 8.942245 14.371013 32 1 0 4.213515 5.650020 0.389906 33 1 0 5.989143 8.831480 2.408609 34 1 0 0.850603 6.506704 4.674711 35 1 0 -0.454807 10.488600 4.698939 36 1 0 3.738307 8.328393 6.707349 37 1 0 0.478304 4.686882 9.339045 38 1 0 0.285249 5.404485 11.496232 39 1 0 -0.384967 6.373614 13.650003 40 1 0 0.859459 10.261562 12.294695 41 1 0 1.521744 9.280155 10.118964 42 1 0 5.338654 8.148586 4.802721 43 1 0 5.601552 6.395940 4.935112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201011 0.000000 3 F 5.966643 5.290483 0.000000 4 O 2.854464 4.936050 4.232104 0.000000 5 H 3.745011 5.108988 4.333835 0.977900 0.000000 6 N 7.611923 7.029561 4.033079 4.814731 4.103879 7 N 5.595906 6.010729 4.018005 2.742554 1.924271 8 N 5.649563 6.200006 2.980564 2.947870 2.506854 9 N 2.566347 5.584989 5.317309 4.210809 5.164202 10 N 9.356015 11.597936 12.224694 11.763599 12.729020 11 C 6.848334 6.524447 4.474544 4.012540 3.153009 12 C 6.916850 6.805705 3.011916 4.247658 3.755424 13 C 4.689759 6.146916 2.790620 2.416790 2.488865 14 C 3.361559 4.917206 2.991575 1.376442 1.906188 15 C 3.715056 3.693700 2.421495 2.487967 2.935727 16 C 3.599904 2.338396 3.604962 2.809804 3.156739 17 C 4.695704 1.342226 3.992591 4.137894 4.382060 18 C 5.603889 2.405558 3.562679 5.052254 5.334615 19 C 5.807718 3.582651 2.341821 4.867297 5.124408 20 C 5.119103 4.061769 1.350629 3.805145 4.063243 21 C 2.869023 4.863588 3.256417 2.400541 3.206587 22 C 1.742666 5.001764 4.671537 2.913128 3.869963 23 C 1.714717 5.983937 7.059599 4.523081 5.441080 24 C 2.543111 6.106001 6.639586 4.952186 5.916470 25 C 3.989784 7.096843 7.678194 6.408661 7.374818 26 C 4.706868 8.059185 9.024340 7.374211 8.331592 27 C 6.082050 9.111304 10.059331 8.708556 9.671149 28 C 6.767722 9.313555 9.930228 9.180098 10.146270 29 C 6.299606 8.505114 8.730549 8.433374 9.386102 30 C 4.982863 7.368748 7.522581 7.048312 8.000127 31 C 8.198841 10.559308 11.183007 10.608366 11.574139 32 H 7.360146 6.791851 5.438324 4.591509 3.647644 33 H 7.421966 7.288280 2.757657 4.939310 4.599973 34 H 3.023046 2.592365 4.481788 2.430643 2.781902 35 H 6.223123 2.674101 4.491862 6.022681 6.354213 36 H 3.735018 5.607336 3.046002 3.327529 4.058108 37 H 2.446598 6.580441 8.095888 5.294290 6.157837 38 H 4.434277 8.161830 9.376233 7.229177 8.159204 39 H 6.779643 9.923193 11.079822 9.500618 10.453333 40 H 7.123279 8.914994 8.858471 9.049719 9.981883 41 H 4.918317 6.873601 6.585816 6.600806 7.521220 42 H 5.276685 6.504897 2.261499 3.352535 3.523524 43 H 4.703498 6.975529 3.834479 2.600437 2.705158 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185731 6.622379 6.151586 0.000000 10 N 15.683307 14.239283 13.681923 7.618351 0.000000 11 C 1.354596 1.321116 2.090491 7.815104 15.415065 12 C 1.322300 2.200080 1.340816 7.197108 14.605390 13 C 3.609925 2.432666 1.452858 4.910634 12.367700 14 C 4.481514 2.872427 2.438884 3.779966 11.382652 15 C 4.929215 3.741264 3.288775 3.587608 10.943371 16 C 5.553504 4.228381 4.209018 3.992845 11.062729 17 C 6.158064 5.194209 5.153924 4.760739 11.236658 18 C 6.438779 5.870755 5.529501 5.005410 11.054924 19 C 5.688268 5.371774 4.760337 4.974349 11.293886 20 C 4.773318 4.274032 3.541521 4.482591 11.393589 21 C 5.782193 4.334899 3.762777 2.408299 9.953457 22 C 7.086914 5.395302 5.048079 1.301417 8.877358 23 C 9.194626 7.255792 7.183829 2.306760 7.768976 24 C 9.303116 7.567957 7.258057 1.376907 6.866135 25 C 10.630407 8.981430 8.587112 2.459075 5.390405 26 C 11.808288 10.040070 9.744800 3.736847 4.831878 27 C 13.042192 11.342391 10.981896 4.876310 3.509263 28 C 13.216856 11.692507 11.194059 5.074427 2.595252 29 C 12.183994 10.806024 10.209696 4.228684 3.510612 30 C 10.857535 9.432643 8.869867 2.845154 4.833405 31 C 14.575514 13.098797 12.564729 6.476459 1.159756 32 H 2.150321 2.100299 3.131170 8.566741 16.166461 33 H 2.149884 3.228152 2.129233 7.344521 14.527675 34 H 5.853198 4.203166 4.460210 4.106128 11.182304 35 H 7.479645 6.953205 6.611670 5.421504 10.748703 36 H 6.033213 4.881979 4.038735 2.569390 9.724398 37 H 10.054823 8.033801 8.076879 3.349518 7.731837 38 H 11.850958 9.952667 9.787211 4.090806 5.633324 39 H 13.952025 12.179340 11.880544 5.838950 3.490690 40 H 12.500487 11.281368 10.589231 4.861730 3.493136 41 H 10.081109 8.808337 8.150748 2.477885 5.650069 42 H 3.933008 3.307388 2.068199 4.962143 12.158574 43 H 4.154895 2.792880 2.084977 5.128235 12.475231 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057800 3.615144 1.517752 0.000000 15 C 4.665103 4.126083 2.690408 1.569577 0.000000 16 C 5.054321 5.045620 3.894913 2.590703 1.480374 17 C 5.792010 5.752511 4.993725 3.828185 2.452385 18 C 6.371326 5.898907 5.311698 4.372464 2.813406 19 C 5.845612 4.983841 4.515360 3.891365 2.431948 20 C 4.893533 3.915302 3.184486 2.685755 1.470507 21 C 5.480903 4.795793 2.598839 1.469956 1.583599 22 C 6.613136 6.179073 3.885574 2.621546 2.680582 23 C 8.507384 8.409097 6.088377 4.795001 4.887526 24 C 8.799004 8.383120 6.045443 4.836616 4.720227 25 C 10.198399 9.654528 7.327721 6.190906 5.948855 26 C 11.285719 10.871164 8.492764 7.334803 7.188441 27 C 12.577076 12.064238 9.701472 8.585639 8.356032 28 C 12.885303 12.174733 9.894717 8.853116 8.477998 29 C 11.953520 11.108888 8.921432 7.939134 7.463951 30 C 10.589483 9.805592 7.594239 6.569981 6.133665 31 C 14.281622 13.511548 11.255723 10.248155 9.833330 32 H 1.080193 3.135937 4.463113 4.874477 5.434459 33 H 3.149947 1.079563 2.877022 4.063635 4.431894 34 H 5.117931 5.456197 4.160518 2.759677 2.220106 35 H 7.433614 6.950203 6.347365 5.370235 3.804048 36 H 5.954826 4.895088 2.757276 2.179012 2.211791 37 H 9.280659 9.332883 7.031749 5.736355 5.864531 38 H 11.217906 10.982645 8.579400 7.389056 7.384385 39 H 13.429644 12.999799 10.607469 9.477842 9.305271 40 H 12.378370 11.390177 9.314931 8.419294 7.845093 41 H 9.912719 9.000484 6.897970 5.947644 5.404873 42 H 4.145196 2.666202 1.086450 2.176199 2.903674 43 H 3.903796 3.175359 1.093047 2.120813 3.559834 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770735 2.379688 1.349505 0.000000 20 C 2.440750 2.731049 2.351352 1.335196 0.000000 21 C 2.639734 3.731206 4.051680 3.634805 2.644964 22 C 3.101235 4.133168 4.636606 4.574353 3.861515 23 C 4.748679 5.587730 6.304121 6.610852 6.126786 24 C 4.820594 5.534785 5.942036 6.128620 5.730795 25 C 6.057932 6.586142 6.798611 7.010534 6.774636 26 C 7.172764 7.701351 8.023798 8.331798 8.101821 27 C 8.361924 8.778682 8.965392 9.276339 9.148146 28 C 8.594869 8.893686 8.852275 9.085061 9.063451 29 C 7.698754 7.957175 7.766861 7.897438 7.906117 30 C 6.390222 6.753524 6.663909 6.770632 6.674817 31 C 9.951843 10.174451 10.047372 10.284421 10.336610 32 H 5.584044 6.248894 6.956110 6.584470 5.737111 33 H 5.523379 6.140151 6.039596 4.948765 3.931293 34 H 1.082030 2.111658 3.398284 3.852578 3.429414 35 H 3.306666 2.186946 1.088400 2.159651 3.326932 36 H 3.479172 4.384183 4.366753 3.691862 2.712020 37 H 5.576879 6.360735 7.164753 7.577323 7.136776 38 H 7.271066 7.890299 8.394327 8.754697 8.444490 39 H 9.246308 9.672986 9.930966 10.292247 10.156021 40 H 8.159518 8.315169 7.938164 7.993724 8.096908 41 H 5.799120 6.123705 5.879513 5.861405 5.785028 42 H 4.303935 5.246193 5.267681 4.263366 2.959871 43 H 4.681601 5.881403 6.294673 5.548313 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863531 3.588525 2.540011 1.475884 0.000000 26 C 6.093395 4.721547 3.030112 2.508630 1.400381 27 C 7.278538 5.973939 4.411368 3.779825 2.421906 28 C 7.449890 6.309357 5.210814 4.270903 2.795154 29 C 6.489525 5.520479 4.950538 3.764978 2.421746 30 C 5.130023 4.135596 3.768222 2.485830 1.399849 31 C 8.828075 7.727499 6.622264 5.706385 4.230650 32 H 6.306790 7.326941 9.050522 9.462725 10.891026 33 H 5.012073 6.463532 8.798374 8.610864 9.787103 34 H 2.964108 3.082721 4.318829 4.694220 6.024086 35 H 4.879197 5.269254 6.686472 6.235583 6.900099 36 H 1.085153 2.128074 4.478494 3.909082 4.945381 37 H 4.932031 3.482942 1.080072 2.210753 2.943491 38 H 6.288633 4.841093 2.739096 2.738034 2.162194 39 H 8.220132 6.866029 5.073354 4.653928 3.404737 40 H 6.950224 6.156217 5.889920 4.632596 3.404626 41 H 4.479545 3.740987 4.033405 2.677373 2.146821 42 H 2.758501 4.154251 6.488569 6.216932 7.366934 43 H 3.075846 4.110076 6.089244 6.142233 7.427020 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454822 3.721374 32 H 11.920400 13.238147 13.615079 12.733342 11.359447 33 H 11.057745 12.182162 12.177374 11.042217 9.794348 34 H 6.994746 8.256927 8.663538 7.911249 6.584001 35 H 8.078795 8.898816 8.693096 7.617482 6.647362 36 H 6.249347 7.317702 7.317633 6.245738 4.958577 37 H 2.924278 4.254500 5.284135 5.303608 4.303884 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406543 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871012 3.393065 2.145382 1.083350 42 H 8.609840 9.729648 9.773467 8.703656 7.437267 43 H 8.496289 9.720390 9.999854 9.115147 7.800455 31 32 33 34 35 31 C 0.000000 32 H 15.024412 0.000000 33 H 13.466179 4.165298 0.000000 34 H 10.051892 5.513859 6.078190 0.000000 35 H 9.798390 7.985790 7.036771 4.190486 0.000000 36 H 8.635313 6.878197 4.878373 3.973538 5.126638 37 H 6.624220 9.745077 9.776400 5.020595 7.487404 38 H 4.583604 11.783125 11.263374 6.933084 8.520511 39 H 2.674758 14.053462 13.154441 9.060917 9.851880 40 H 2.675944 13.200001 11.229136 8.494892 7.711962 41 H 4.597454 10.727446 8.922362 6.146735 5.894385 42 H 11.080983 5.194392 2.573179 4.780666 6.249050 43 H 11.362392 4.810607 3.530623 4.759369 7.313353 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588342 2.281596 0.000000 39 H 8.308008 4.708998 2.455022 0.000000 40 H 6.575967 6.321250 4.955649 4.301348 0.000000 41 H 4.178292 4.774431 4.294951 4.954973 2.477011 42 H 2.494203 7.495641 8.824403 10.685727 8.980954 43 H 3.216657 6.968729 8.502609 10.572996 9.570472 41 42 43 41 H 0.000000 42 H 6.641664 0.000000 43 H 7.199712 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248764 0.0642520 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8928665959 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8587494619 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000002 -0.000005 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1175 226. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1312. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 1805 1312. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001517 -0.000000342 0.000000193 2 9 -0.000000162 -0.000002309 -0.000000077 3 9 -0.000001256 0.000001103 0.000000001 4 8 0.000001259 0.000000574 0.000000057 5 1 0.000001559 0.000000535 0.000000163 6 7 0.000000240 0.000001789 0.000000088 7 7 0.000001303 0.000001217 0.000000067 8 7 0.000000405 0.000001846 0.000000091 9 7 -0.000000050 0.000000020 0.000000037 10 7 -0.000001437 -0.000001397 -0.000000164 11 6 0.000000976 0.000001277 0.000000112 12 6 0.000000066 0.000001971 0.000000194 13 6 0.000000247 0.000001695 0.000000166 14 6 0.000000513 0.000001003 -0.000000014 15 6 -0.000000187 -0.000000068 0.000000058 16 6 -0.000000014 -0.000000654 -0.000000097 17 6 -0.000000349 -0.000001374 -0.000000222 18 6 -0.000001339 -0.000001227 -0.000000038 19 6 -0.000001817 -0.000000582 -0.000000047 20 6 -0.000001227 0.000000288 -0.000000275 21 6 0.000000058 0.000000574 0.000000107 22 6 0.000000518 0.000000118 -0.000000007 23 6 0.000001327 -0.000000640 -0.000000007 24 6 0.000000491 -0.000000445 0.000000015 25 6 0.000000109 -0.000000574 -0.000000056 26 6 0.000000566 -0.000000962 -0.000000038 27 6 0.000000169 -0.000001104 0.000000027 28 6 -0.000000683 -0.000001080 -0.000000169 29 6 -0.000001240 -0.000000705 -0.000000087 30 6 -0.000000825 -0.000000629 -0.000000113 31 6 -0.000001193 -0.000001234 -0.000000065 32 1 0.000001488 0.000001059 0.000000141 33 1 -0.000000690 0.000002332 0.000000086 34 1 0.000000760 -0.000001072 0.000000004 35 1 -0.000001767 -0.000001854 -0.000000191 36 1 -0.000000469 0.000001036 0.000000051 37 1 0.000001827 -0.000001021 0.000000064 38 1 0.000001298 -0.000001064 0.000000034 39 1 0.000000606 -0.000001388 -0.000000040 40 1 -0.000001937 -0.000000629 -0.000000156 41 1 -0.000001223 -0.000000278 -0.000000102 42 1 -0.000000318 0.000002003 0.000000083 43 1 0.000000881 0.000002190 0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002332 RMS 0.000000919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000055 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= -3.96D-11 DEPred=-3.35D-11 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-3.81420578D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99651153D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001844 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24035 -0.00000 0.00000 0.00000 0.00000 3.24035 R3 2.53644 -0.00000 0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 0.00000 0.00000 0.00000 0.00000 2.55982 R8 2.49879 0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R14 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 -0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 0.00000 0.00000 0.00000 0.00000 2.04127 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 -0.00000 0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 -0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 -0.00000 0.00000 -0.00000 -0.00000 2.96607 R22 2.77781 0.00000 0.00000 0.00000 0.00000 2.77781 R23 2.79750 0.00000 0.00000 0.00000 0.00000 2.79750 R24 2.77886 0.00000 0.00000 0.00000 0.00000 2.77886 R25 2.99257 0.00000 0.00000 0.00000 0.00000 2.99257 R26 2.54414 -0.00000 0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R28 2.73954 -0.00000 0.00000 0.00000 0.00000 2.73954 R29 2.55020 -0.00000 0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 -0.00000 0.00000 -0.00000 -0.00000 2.52315 R32 2.79137 0.00000 0.00000 -0.00000 -0.00000 2.79137 R33 2.05064 0.00000 0.00000 0.00000 0.00000 2.05064 R34 2.58389 0.00000 0.00000 -0.00000 -0.00000 2.58389 R35 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R36 2.78902 -0.00000 0.00000 -0.00000 -0.00000 2.78902 R37 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R38 2.64533 -0.00000 0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R41 2.64485 -0.00000 0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 -0.00000 0.00000 0.00000 0.00000 2.64369 R44 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R47 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.55370 0.00000 0.00000 0.00000 0.00000 1.55370 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79392 0.00000 0.00000 -0.00000 -0.00000 1.79392 A4 1.79324 0.00000 0.00000 -0.00000 -0.00000 1.79324 A5 1.90961 -0.00000 0.00000 0.00000 0.00000 1.90961 A6 2.09550 0.00000 0.00000 -0.00000 -0.00000 2.09550 A7 2.27783 -0.00000 0.00000 0.00000 0.00000 2.27783 A8 1.94999 0.00000 0.00000 0.00000 0.00000 1.94999 A9 2.00108 -0.00000 0.00000 0.00000 0.00000 2.00108 A10 2.15832 0.00000 0.00000 -0.00000 -0.00000 2.15832 A11 2.12379 0.00000 0.00000 -0.00000 -0.00000 2.12379 A12 1.92690 -0.00000 0.00000 -0.00000 -0.00000 1.92690 A13 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A14 2.14415 -0.00000 0.00000 0.00000 0.00000 2.14415 A15 1.92600 0.00000 0.00000 0.00000 0.00000 1.92601 A16 1.88853 -0.00000 0.00000 -0.00000 -0.00000 1.88853 A17 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A18 1.96016 -0.00000 0.00000 -0.00000 -0.00000 1.96016 A19 1.87680 -0.00000 0.00000 0.00000 0.00000 1.87680 A20 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A21 1.97487 0.00000 0.00000 0.00000 0.00000 1.97487 A22 2.00860 -0.00000 0.00000 0.00000 0.00000 2.00860 A23 2.00633 0.00000 0.00000 -0.00000 -0.00000 2.00633 A24 2.11608 -0.00000 0.00000 0.00000 0.00000 2.11608 A25 2.10962 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.19267 A45 2.02851 -0.00000 0.00000 0.00000 0.00000 2.02851 A46 2.13351 0.00000 0.00000 -0.00000 -0.00000 2.13351 A47 1.92954 0.00000 0.00000 0.00000 0.00000 1.92954 A48 1.94413 -0.00000 0.00000 -0.00000 -0.00000 1.94413 A49 1.99225 -0.00000 0.00000 -0.00000 -0.00000 1.99225 A50 2.19586 0.00000 0.00000 0.00000 0.00000 2.19586 A51 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A52 1.93209 -0.00000 0.00000 -0.00000 -0.00000 1.93209 A53 2.10284 -0.00000 0.00000 0.00000 0.00000 2.10284 A54 2.24820 0.00000 0.00000 0.00000 0.00000 2.24820 A55 1.99670 -0.00000 0.00000 0.00000 0.00000 1.99670 A56 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A57 2.20879 0.00000 0.00000 0.00000 0.00000 2.20879 A58 2.11891 0.00000 0.00000 0.00000 0.00000 2.11891 A59 2.08757 -0.00000 0.00000 -0.00000 -0.00000 2.08757 A60 2.07671 -0.00000 0.00000 0.00000 0.00000 2.07671 A61 2.10775 -0.00000 0.00000 -0.00000 -0.00000 2.10775 A62 2.10186 0.00000 0.00000 -0.00000 -0.00000 2.10186 A63 2.07351 0.00000 0.00000 0.00000 0.00000 2.07351 A64 2.08904 0.00000 0.00000 0.00000 0.00000 2.08904 A65 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A66 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A67 2.09603 -0.00000 0.00000 0.00000 0.00000 2.09603 A68 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A69 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A70 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A71 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A72 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A73 2.10749 0.00000 0.00000 0.00000 0.00000 2.10749 A74 2.07889 -0.00000 0.00000 -0.00000 -0.00000 2.07889 A75 2.09681 -0.00000 0.00000 -0.00000 -0.00000 2.09681 A76 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 A77 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D2 3.13443 0.00000 0.00000 0.00000 0.00000 3.13443 D3 -0.00873 -0.00000 0.00000 0.00000 0.00000 -0.00873 D4 3.12197 0.00000 0.00000 -0.00000 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-2.58470 D41 2.44943 0.00000 0.00000 0.00001 0.00001 2.44944 D42 -0.10031 0.00000 0.00000 0.00000 0.00000 -0.10031 D43 0.07800 0.00000 0.00000 -0.00000 -0.00000 0.07800 D44 2.67106 0.00000 0.00000 -0.00000 -0.00000 2.67106 D45 -2.39295 0.00000 0.00000 -0.00000 -0.00000 -2.39296 D46 0.20010 0.00000 0.00000 0.00000 0.00000 0.20011 D47 -2.89968 -0.00000 0.00000 -0.00002 -0.00002 -2.89970 D48 0.25884 -0.00000 0.00000 -0.00002 -0.00002 0.25882 D49 -0.27817 -0.00000 0.00000 -0.00001 -0.00001 -0.27818 D50 2.88035 0.00000 0.00000 -0.00001 -0.00001 2.88034 D51 2.27674 -0.00000 0.00000 -0.00002 -0.00002 2.27671 D52 -0.84793 -0.00000 0.00000 -0.00002 -0.00002 -0.84795 D53 0.06501 -0.00000 0.00000 0.00002 0.00002 0.06503 D54 3.09160 0.00000 0.00000 0.00002 0.00002 3.09162 D55 -2.50839 -0.00000 0.00000 0.00001 0.00001 -2.50838 D56 0.51819 0.00000 0.00000 0.00001 0.00001 0.51820 D57 1.22659 -0.00000 0.00000 0.00002 0.00002 1.22661 D58 -2.03002 0.00000 0.00000 0.00002 0.00002 -2.02999 D59 -0.22249 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0.00001 0.00001 1.26042 D78 -1.89688 0.00000 0.00000 0.00001 0.00001 -1.89687 D79 -2.68651 0.00000 0.00000 0.00001 0.00001 -2.68650 D80 0.43938 0.00000 0.00000 0.00001 0.00001 0.43939 D81 0.00837 0.00000 0.00000 -0.00000 -0.00000 0.00837 D82 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D83 -3.12118 -0.00000 0.00000 0.00000 0.00000 -3.12118 D84 0.01010 0.00000 0.00000 0.00000 0.00000 0.01011 D85 -2.95281 0.00000 0.00000 0.00001 0.00001 -2.95281 D86 0.18930 0.00000 0.00000 0.00001 0.00001 0.18931 D87 0.19952 0.00000 0.00000 0.00001 0.00001 0.19953 D88 -2.94155 -0.00000 0.00000 0.00000 0.00000 -2.94154 D89 -3.13219 -0.00000 0.00000 -0.00000 -0.00000 -3.13219 D90 0.02199 -0.00000 0.00000 -0.00000 -0.00000 0.02199 D91 0.00888 -0.00000 0.00000 -0.00000 -0.00000 0.00888 D92 -3.12012 0.00000 0.00000 0.00000 0.00000 -3.12012 D93 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D94 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D95 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D96 3.13567 0.00000 0.00000 0.00000 0.00000 3.13567 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D99 3.12443 -0.00000 0.00000 -0.00000 -0.00000 3.12443 D100 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D104 -0.00421 -0.00000 0.00000 0.00000 0.00000 -0.00421 D105 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D110 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D111 -3.13895 -0.00000 0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 0.00000 0.00000 0.00163 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 0.000018 0.000004 NO Predicted change in Energy=-1.025584D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695308 5.257309 7.294695 2 9 0 -1.100817 8.022701 3.891056 3 9 0 3.912797 9.708379 3.997474 4 8 0 3.114896 5.640130 4.848022 5 1 0 3.295257 5.419605 3.912540 6 7 0 5.250485 7.453933 0.932540 7 7 0 4.383827 6.031058 2.448313 8 7 0 4.972027 7.081494 3.069408 9 7 0 2.056594 7.510308 8.469260 10 7 0 -0.504633 9.396282 15.391866 11 6 0 4.574683 6.304203 1.169910 12 6 0 5.477661 7.916542 2.150269 13 6 0 4.954541 7.172621 4.519299 14 6 0 3.552134 6.930089 5.046563 15 6 0 2.440563 8.033170 4.940791 16 6 0 1.079875 7.561388 4.598066 17 6 0 0.133644 8.438840 4.214327 18 6 0 0.374085 9.858635 4.381690 19 6 0 1.662520 10.257984 4.341449 20 6 0 2.679090 9.399451 4.452148 21 6 0 3.098864 7.552766 6.298597 22 6 0 2.318461 6.883472 7.359220 23 6 0 1.041595 5.476935 8.864624 24 6 0 1.332578 6.725909 9.338968 25 6 0 0.939175 7.282747 10.647938 26 6 0 0.403095 6.470681 11.655031 27 6 0 0.027928 7.009341 12.875158 28 6 0 0.191203 8.379807 13.107588 29 6 0 0.732384 9.200526 12.112252 30 6 0 1.102040 8.651026 10.894644 31 6 0 -0.193629 8.942251 14.371001 32 1 0 4.213545 5.649998 0.389902 33 1 0 5.989134 8.831483 2.408601 34 1 0 0.850599 6.506708 4.674703 35 1 0 -0.454801 10.488607 4.699019 36 1 0 3.738312 8.328386 6.707346 37 1 0 0.478308 4.686877 9.339043 38 1 0 0.285259 5.404484 11.496232 39 1 0 -0.384959 6.373617 13.650001 40 1 0 0.859440 10.261568 12.294676 41 1 0 1.521727 9.280156 10.118948 42 1 0 5.338649 8.148588 4.802712 43 1 0 5.601553 6.395944 4.935110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201006 0.000000 3 F 5.966652 5.290479 0.000000 4 O 2.854468 4.936058 4.232107 0.000000 5 H 3.745016 5.109016 4.333838 0.977900 0.000000 6 N 7.611928 7.029606 4.033083 4.814729 4.103877 7 N 5.595913 6.010780 4.018017 2.742556 1.924272 8 N 5.649565 6.200034 2.980571 2.947870 2.506852 9 N 2.566346 5.584957 5.317318 4.210811 5.164206 10 N 9.356015 11.597878 12.224698 11.763601 12.729024 11 C 6.848341 6.524506 4.474553 4.012540 3.153009 12 C 6.916851 6.805733 3.011918 4.247657 3.755421 13 C 4.689759 6.146925 2.790627 2.416792 2.488864 14 C 3.361561 4.917210 2.991581 1.376442 1.906189 15 C 3.715060 3.693701 2.421497 2.487965 2.935732 16 C 3.599908 2.338396 3.604959 2.809807 3.156754 17 C 4.695700 1.342226 3.992587 4.137899 4.382083 18 C 5.603876 2.405559 3.562679 5.052257 5.334636 19 C 5.807709 3.582649 2.341822 4.867298 5.124422 20 C 5.119105 4.061768 1.350629 3.805146 4.063252 21 C 2.869024 4.863580 3.256428 2.400542 3.206589 22 C 1.742666 5.001747 4.671547 2.913130 3.869967 23 C 1.714717 5.983914 7.059608 4.523085 5.441085 24 C 2.543111 6.105966 6.639594 4.952189 5.916474 25 C 3.989784 7.096799 7.678202 6.408664 7.374822 26 C 4.706869 8.059145 9.024348 7.374215 8.331598 27 C 6.082051 9.111259 10.059338 8.708560 9.671154 28 C 6.767722 9.313501 9.930234 9.180101 10.146273 29 C 6.299606 8.505054 8.730553 8.433375 9.386104 30 C 4.982862 7.368692 7.522586 7.048314 8.000129 31 C 8.198841 10.559252 11.183011 10.608368 11.574142 32 H 7.360155 6.791925 5.438334 4.591510 3.647645 33 H 7.421965 7.288293 2.757652 4.939307 4.599970 34 H 3.023059 2.592367 4.481784 2.430645 2.781912 35 H 6.223100 2.674104 4.491863 6.022679 6.354232 36 H 3.735017 5.607326 3.046019 3.327530 4.058109 37 H 2.446598 6.580419 8.095897 5.294294 6.157842 38 H 4.434278 8.161800 9.376242 7.229182 8.159210 39 H 6.779644 9.923152 11.079829 9.500622 10.453338 40 H 7.123278 8.914929 8.858474 9.049720 9.981884 41 H 4.918316 6.873541 6.585820 6.600806 7.521221 42 H 5.276685 6.504897 2.261506 3.352536 3.523522 43 H 4.703496 6.975540 3.834486 2.600443 2.705160 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185735 6.622386 6.151588 0.000000 10 N 15.683310 14.239289 13.681924 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815111 15.415072 12 C 1.322300 2.200080 1.340816 7.197109 14.605389 13 C 3.609925 2.432666 1.452858 4.910633 12.367698 14 C 4.481516 2.872433 2.438885 3.779967 11.382652 15 C 4.929224 3.741280 3.288780 3.587605 10.943364 16 C 5.553522 4.228409 4.209031 3.992834 11.062713 17 C 6.158103 5.194254 5.153948 4.760710 11.236613 18 C 6.438827 5.870802 5.529527 5.005368 11.054859 19 C 5.688308 5.371813 4.760359 4.974318 11.293839 20 C 4.773337 4.274056 3.541533 4.482583 11.393574 21 C 5.782198 4.334907 3.762779 2.408299 9.953455 22 C 7.086918 5.395309 5.048081 1.301417 8.877357 23 C 9.194630 7.255799 7.183832 2.306760 7.768977 24 C 9.303120 7.567964 7.258059 1.376907 6.866135 25 C 10.630411 8.981436 8.587114 2.459074 5.390405 26 C 11.808292 10.040077 9.744801 3.736846 4.831879 27 C 13.042196 11.342398 10.981897 4.876309 3.509264 28 C 13.216859 11.692514 11.194060 5.074427 2.595252 29 C 12.183997 10.806030 10.209697 4.228683 3.510612 30 C 10.857538 9.432649 8.869868 2.845154 4.833406 31 C 14.575517 13.098803 12.564730 6.476459 1.159755 32 H 2.150321 2.100299 3.131170 8.566750 16.166470 33 H 2.149884 3.228152 2.129233 7.344519 14.527670 34 H 5.853205 4.203184 4.460215 4.106129 11.182302 35 H 7.479699 6.953253 6.611695 5.421446 10.748611 36 H 6.033218 4.881984 4.038736 2.569390 9.724396 37 H 10.054827 8.033807 8.076882 3.349518 7.731839 38 H 11.850962 9.952673 9.787213 4.090805 5.633325 39 H 13.952029 12.179347 11.880545 5.838949 3.490690 40 H 12.500489 11.281373 10.589231 4.861730 3.493136 41 H 10.081112 8.808343 8.150749 2.477885 5.650069 42 H 3.933008 3.307388 2.068199 4.962142 12.158572 43 H 4.154895 2.792876 2.084976 5.128232 12.475227 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057804 3.615143 1.517752 0.000000 15 C 4.665119 4.126086 2.690406 1.569575 0.000000 16 C 5.054350 5.045629 3.894917 2.590704 1.480374 17 C 5.792062 5.752535 4.993732 3.828187 2.452385 18 C 6.371384 5.898937 5.311702 4.372463 2.813405 19 C 5.845659 4.983866 4.515362 3.891363 2.431945 20 C 4.893559 3.915312 3.184487 2.685755 1.470507 21 C 5.480911 4.795795 2.598836 1.469956 1.583599 22 C 6.613143 6.179075 3.885573 2.621547 2.680581 23 C 8.507391 8.409098 6.088378 4.795003 4.887526 24 C 8.799011 8.383122 6.045443 4.836617 4.720225 25 C 10.198405 9.654529 7.327721 6.190907 5.948851 26 C 11.285726 10.871165 8.492764 7.334804 7.188439 27 C 12.577083 12.064239 9.701471 8.585640 8.356028 28 C 12.885309 12.174733 9.894716 8.853117 8.477992 29 C 11.953526 11.108888 8.921432 7.939133 7.463943 30 C 10.589489 9.805592 7.594239 6.569980 6.133658 31 C 14.281628 13.511548 11.255722 10.248156 9.833324 32 H 1.080193 3.135937 4.463112 4.874483 5.434479 33 H 3.149947 1.079563 2.877022 4.063632 4.431890 34 H 5.117947 5.456199 4.160520 2.759678 2.220106 35 H 7.433677 6.950234 6.347364 5.370229 3.804044 36 H 5.954832 4.895090 2.757273 2.179013 2.211792 37 H 9.280666 9.332885 7.031750 5.736357 5.864532 38 H 11.217914 10.982646 8.579400 7.389059 7.384385 39 H 13.429652 12.999799 10.607468 9.477844 9.305269 40 H 12.378376 11.390176 9.314931 8.419293 7.845083 41 H 9.912725 9.000484 6.897969 5.947643 5.404863 42 H 4.145196 2.666201 1.086451 2.176198 2.903668 43 H 3.903794 3.175360 1.093047 2.120814 3.559832 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770732 2.379686 1.349505 0.000000 20 C 2.440749 2.731049 2.351353 1.335195 0.000000 21 C 2.639734 3.731198 4.051665 3.634793 2.644964 22 C 3.101231 4.133152 4.636581 4.574334 3.861512 23 C 4.748675 5.587711 6.304091 6.610831 6.126783 24 C 4.820584 5.534755 5.941994 6.128590 5.730788 25 C 6.057919 6.586105 6.798558 7.010497 6.774626 26 C 7.172755 7.701319 8.023750 8.331764 8.101812 27 C 8.361913 8.778646 8.965339 9.276301 9.148136 28 C 8.594854 8.893643 8.852213 9.085016 9.063438 29 C 7.698734 7.957127 7.766793 7.897389 7.906101 30 C 6.390203 6.753477 6.663844 6.770585 6.674803 31 C 9.951826 10.174407 10.047308 10.284375 10.336595 32 H 5.584079 6.248957 6.956180 6.584526 5.737141 33 H 5.523380 6.140162 6.039611 4.948777 3.931293 34 H 1.082030 2.111659 3.398285 3.852576 3.429413 35 H 3.306665 2.186947 1.088400 2.159651 3.326932 36 H 3.479171 4.384173 4.366734 3.691846 2.712020 37 H 5.576876 6.360717 7.164725 7.577303 7.136773 38 H 7.271062 7.890275 8.394288 8.754670 8.444484 39 H 9.246300 9.672954 9.930916 10.292212 10.156012 40 H 8.159495 8.315116 7.938090 7.993671 8.096890 41 H 5.799097 6.123654 5.879443 5.861354 5.785010 42 H 4.303933 5.246191 5.267676 4.263359 2.959866 43 H 4.681605 5.881410 6.294674 5.548312 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540011 1.475884 0.000000 26 C 6.093394 4.721547 3.030113 2.508630 1.400381 27 C 7.278537 5.973939 4.411369 3.779826 2.421907 28 C 7.449889 6.309356 5.210814 4.270903 2.795154 29 C 6.489524 5.520479 4.950538 3.764978 2.421746 30 C 5.130022 4.135595 3.768221 2.485830 1.399849 31 C 8.828073 7.727499 6.622265 5.706385 4.230650 32 H 6.306799 7.326950 9.050532 9.462734 10.891036 33 H 5.012071 6.463530 8.798373 8.610862 9.787101 34 H 2.964112 3.082726 4.318836 4.694222 6.024087 35 H 4.879174 5.269217 6.686428 6.235522 6.900025 36 H 1.085153 2.128073 4.478494 3.909082 4.945381 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288632 4.841093 2.739098 2.738034 2.162194 39 H 8.220131 6.866029 5.073355 4.653928 3.404737 40 H 6.950222 6.156216 5.889920 4.632596 3.404626 41 H 4.479544 3.740986 4.033404 2.677372 2.146821 42 H 2.758499 4.154250 6.488569 6.216932 7.366934 43 H 3.075840 4.110072 6.089243 6.142231 7.427018 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721374 32 H 11.920410 13.238157 13.615088 12.733350 11.359456 33 H 11.057743 12.182159 12.177370 11.042213 9.794345 34 H 6.994750 8.256930 8.663536 7.911243 6.583995 35 H 8.078726 8.898739 8.693008 7.617387 6.647272 36 H 6.249345 7.317700 7.317631 6.245738 4.958578 37 H 2.924280 4.254502 5.284136 5.303608 4.303883 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156611 3.406543 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871012 3.393065 2.145382 1.083350 42 H 8.609839 9.729646 9.773466 8.703656 7.437266 43 H 8.496287 9.720387 9.999851 9.115145 7.800453 31 32 33 34 35 31 C 0.000000 32 H 15.024422 0.000000 33 H 13.466174 4.165298 0.000000 34 H 10.051889 5.513880 6.078185 0.000000 35 H 9.798299 7.985867 7.036787 4.190486 0.000000 36 H 8.635311 6.878205 4.878372 3.973542 5.126610 37 H 6.624221 9.745087 9.776399 5.020603 7.487361 38 H 4.583604 11.783135 11.263372 6.933093 8.520452 39 H 2.674758 14.053472 13.154438 9.060921 9.851807 40 H 2.675944 13.200009 11.229131 8.494883 7.711860 41 H 4.597454 10.727454 8.922359 6.146725 5.894289 42 H 11.080982 5.194392 2.573178 4.780664 6.249039 43 H 11.362388 4.810604 3.530625 4.759374 7.313347 36 37 38 39 40 36 H 0.000000 37 H 5.551039 0.000000 38 H 6.588339 2.281599 0.000000 39 H 8.308005 4.709000 2.455022 0.000000 40 H 6.575968 6.321250 4.955649 4.301348 0.000000 41 H 4.178294 4.774430 4.294951 4.954973 2.477011 42 H 2.494200 7.495642 8.824402 10.685726 8.980953 43 H 3.216648 6.968728 8.502606 10.572992 9.570470 41 42 43 41 H 0.000000 42 H 6.641664 0.000000 43 H 7.199711 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248761 0.0642521 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8926922421 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8585751145 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1788. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2864 1719. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2329 1632. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001480 -0.000000313 0.000000012 2 9 -0.000000216 -0.000002281 -0.000000211 3 9 -0.000001288 0.000000997 -0.000000027 4 8 0.000001392 0.000000479 0.000000091 5 1 0.000001514 0.000000654 0.000000183 6 7 0.000000337 0.000001745 0.000000114 7 7 0.000001102 0.000001384 0.000000128 8 7 0.000000462 0.000001658 0.000000136 9 7 -0.000000023 -0.000000036 0.000000039 10 7 -0.000001444 -0.000001452 -0.000000226 11 6 0.000000924 0.000001290 0.000000109 12 6 -0.000000028 0.000002004 0.000000147 13 6 0.000000460 0.000001780 0.000000041 14 6 0.000000531 0.000000750 0.000000041 15 6 -0.000000350 0.000000166 0.000000017 16 6 0.000000120 -0.000000879 0.000000076 17 6 -0.000000478 -0.000001529 0.000000045 18 6 -0.000001470 -0.000001365 -0.000000285 19 6 -0.000001708 -0.000000223 -0.000000337 20 6 -0.000000939 0.000000142 0.000000218 21 6 0.000000016 0.000000576 -0.000000047 22 6 0.000000423 0.000000148 0.000000096 23 6 0.000001306 -0.000000624 0.000000060 24 6 0.000000577 -0.000000406 -0.000000009 25 6 0.000000070 -0.000000695 -0.000000003 26 6 0.000000597 -0.000000944 -0.000000084 27 6 0.000000141 -0.000001350 -0.000000114 28 6 -0.000000671 -0.000001040 -0.000000218 29 6 -0.000001123 -0.000000635 -0.000000219 30 6 -0.000000821 -0.000000566 -0.000000097 31 6 -0.000001219 -0.000001090 0.000000175 32 1 0.000001467 0.000001086 0.000000136 33 1 -0.000000650 0.000002317 0.000000073 34 1 0.000000791 -0.000000860 0.000000051 35 1 -0.000001888 -0.000001783 -0.000000309 36 1 -0.000000461 0.000001024 0.000000009 37 1 0.000001839 -0.000000998 0.000000056 38 1 0.000001252 -0.000001009 0.000000031 39 1 0.000000537 -0.000001396 -0.000000000 40 1 -0.000001905 -0.000000625 -0.000000118 41 1 -0.000001198 -0.000000297 -0.000000059 42 1 -0.000000296 0.000002020 0.000000110 43 1 0.000000838 0.000002174 0.000000171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002317 RMS 0.000000915 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 0.000000084 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= 4.64D-11 DEPred=-1.03D-11 R=-4.52D+00 Trust test=-4.52D+00 RLast= 8.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-1.80318301D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22862 0.77138 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001655 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 -0.00000 0.00000 0.00000 3.29316 R2 3.24035 -0.00000 -0.00000 -0.00000 -0.00000 3.24035 R3 2.53644 0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 -0.00000 0.00000 -0.00000 0.00000 2.55232 R5 1.84796 -0.00000 0.00000 -0.00000 0.00000 1.84796 R6 2.60110 0.00000 -0.00000 0.00000 -0.00000 2.60110 R7 2.55982 0.00000 -0.00000 0.00000 0.00000 2.55982 R8 2.49879 0.00000 -0.00000 0.00000 0.00000 2.49879 R9 2.55997 -0.00000 -0.00000 0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 0.00000 -0.00000 0.00000 2.49655 R11 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 -0.00000 0.00000 -0.00000 0.00000 2.74550 R13 2.45932 0.00000 -0.00000 0.00000 -0.00000 2.45932 R14 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 -0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 0.00000 -0.00000 0.00000 0.00000 2.04127 R17 2.04008 0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86814 0.00000 0.00000 -0.00000 0.00000 2.86814 R19 2.05309 0.00000 -0.00000 0.00000 -0.00000 2.05309 R20 2.06556 -0.00000 0.00000 -0.00000 0.00000 2.06556 R21 2.96607 -0.00000 0.00000 -0.00000 0.00000 2.96607 R22 2.77781 -0.00000 -0.00000 0.00000 -0.00000 2.77781 R23 2.79750 -0.00000 -0.00000 0.00000 -0.00000 2.79750 R24 2.77886 -0.00000 -0.00000 0.00000 -0.00000 2.77886 R25 2.99257 0.00000 -0.00000 0.00000 -0.00000 2.99257 R26 2.54414 -0.00000 0.00000 -0.00000 0.00000 2.54414 R27 2.04474 -0.00000 -0.00000 0.00000 -0.00000 2.04474 R28 2.73954 0.00000 -0.00000 0.00000 -0.00000 2.73954 R29 2.55019 0.00000 0.00000 -0.00000 0.00000 2.55019 R30 2.05678 0.00000 0.00000 -0.00000 0.00000 2.05678 R31 2.52315 0.00000 0.00000 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-0.00186 D109 0.00092 -0.00000 -0.00000 0.00000 -0.00000 0.00092 D110 3.14149 0.00000 -0.00000 0.00000 -0.00000 3.14149 D111 -3.13895 -0.00000 0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 -0.00000 0.00000 -0.00000 0.00163 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 0.000017 0.000004 NO Predicted change in Energy=-4.012432D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695296 5.257315 7.294694 2 9 0 -1.100809 8.022681 3.891014 3 9 0 3.912801 9.708379 3.997489 4 8 0 3.114897 5.640130 4.848029 5 1 0 3.295255 5.419607 3.912546 6 7 0 5.250485 7.453942 0.932548 7 7 0 4.383819 6.031069 2.448317 8 7 0 4.972026 7.081499 3.069415 9 7 0 2.056590 7.510311 8.469264 10 7 0 -0.504614 9.396275 15.391881 11 6 0 4.574676 6.304216 1.169915 12 6 0 5.477665 7.916546 2.150278 13 6 0 4.954540 7.172622 4.519306 14 6 0 3.552133 6.930091 5.046568 15 6 0 2.440559 8.033170 4.940790 16 6 0 1.079876 7.561381 4.598057 17 6 0 0.133647 8.438827 4.214296 18 6 0 0.374083 9.858624 4.381645 19 6 0 1.662517 10.257978 4.341419 20 6 0 2.679087 9.399449 4.452142 21 6 0 3.098856 7.552770 6.298600 22 6 0 2.318453 6.883476 7.359223 23 6 0 1.041586 5.476940 8.864625 24 6 0 1.332574 6.725912 9.338972 25 6 0 0.939176 7.282748 10.647944 26 6 0 0.403089 6.470682 11.655033 27 6 0 0.027926 7.009340 12.875162 28 6 0 0.191213 8.379804 13.107599 29 6 0 0.732401 9.200522 12.112266 30 6 0 1.102053 8.651024 10.894656 31 6 0 -0.193614 8.942246 14.371014 32 1 0 4.213533 5.650015 0.389906 33 1 0 5.989143 8.831483 2.408612 34 1 0 0.850601 6.506702 4.674703 35 1 0 -0.454811 10.488597 4.698953 36 1 0 3.738302 8.328392 6.707348 37 1 0 0.478298 4.686883 9.339043 38 1 0 0.285244 5.404486 11.496230 39 1 0 -0.384966 6.373617 13.650003 40 1 0 0.859467 10.261562 12.294695 41 1 0 1.521745 9.280154 10.118962 42 1 0 5.338650 8.148589 4.802722 43 1 0 5.601551 6.395943 4.935115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201008 0.000000 3 F 5.966645 5.290482 0.000000 4 O 2.854467 4.936051 4.232106 0.000000 5 H 3.745014 5.108996 4.333837 0.977900 0.000000 6 N 7.611927 7.029574 4.033082 4.814731 4.103880 7 N 5.595911 6.010743 4.018010 2.742556 1.924272 8 N 5.649566 6.200014 2.980567 2.947871 2.506854 9 N 2.566346 5.584985 5.317310 4.210811 5.164204 10 N 9.356015 11.597937 12.224693 11.763600 12.729023 11 C 6.848339 6.524463 4.474548 4.012541 3.153011 12 C 6.916852 6.805714 3.011918 4.247659 3.755424 13 C 4.689760 6.146918 2.790622 2.416791 2.488865 14 C 3.361561 4.917207 2.991577 1.376442 1.906189 15 C 3.715057 3.693700 2.421496 2.487966 2.935729 16 C 3.599905 2.338396 3.604961 2.809805 3.156743 17 C 4.695702 1.342226 3.992590 4.137894 4.382066 18 C 5.603883 2.405558 3.562679 5.052254 5.334621 19 C 5.807714 3.582650 2.341821 4.867297 5.124412 20 C 5.119103 4.061769 1.350629 3.805146 4.063246 21 C 2.869024 4.863586 3.256419 2.400542 3.206588 22 C 1.742666 5.001761 4.671539 2.913129 3.869965 23 C 1.714717 5.983933 7.059601 4.523084 5.441084 24 C 2.543111 6.105997 6.639587 4.952188 5.916472 25 C 3.989784 7.096840 7.678195 6.408663 7.374821 26 C 4.706869 8.059181 9.024341 7.374213 8.331595 27 C 6.082050 9.111302 10.059331 8.708558 9.671152 28 C 6.767722 9.313554 9.930228 9.180100 10.146272 29 C 6.299606 8.505113 8.730548 8.433375 9.386104 30 C 4.982863 7.368746 7.522580 7.048313 8.000128 31 C 8.198841 10.559309 11.183006 10.608367 11.574141 32 H 7.360152 6.791872 5.438328 4.591510 3.647646 33 H 7.421967 7.288285 2.757657 4.939310 4.599973 34 H 3.023050 2.592366 4.481788 2.430643 2.781905 35 H 6.223113 2.674102 4.491862 6.022680 6.354219 36 H 3.735019 5.607334 3.046005 3.327530 4.058108 37 H 2.446598 6.580437 8.095890 5.294293 6.157841 38 H 4.434277 8.161826 9.376235 7.229180 8.159207 39 H 6.779644 9.923191 11.079823 9.500620 10.453336 40 H 7.123279 8.914994 8.858470 9.049720 9.981884 41 H 4.918317 6.873599 6.585815 6.600806 7.521221 42 H 5.276686 6.504897 2.261501 3.352535 3.523523 43 H 4.703500 6.975532 3.834481 2.600439 2.705158 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185732 6.622382 6.151586 0.000000 10 N 15.683307 14.239285 13.681921 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815108 15.415068 12 C 1.322300 2.200080 1.340816 7.197108 14.605387 13 C 3.609925 2.432666 1.452858 4.910632 12.367695 14 C 4.481515 2.872429 2.438885 3.779966 11.382652 15 C 4.929219 3.741269 3.288777 3.587609 10.943372 16 C 5.553510 4.228389 4.209022 3.992846 11.062733 17 C 6.158075 5.194221 5.153931 4.760735 11.236658 18 C 6.438794 5.870768 5.529508 5.005401 11.054916 19 C 5.688280 5.371785 4.760343 4.974341 11.293879 20 C 4.773324 4.274039 3.541525 4.482590 11.393588 21 C 5.782195 4.334902 3.762778 2.408299 9.953456 22 C 7.086916 5.395306 5.048080 1.301417 8.877357 23 C 9.194629 7.255796 7.183831 2.306760 7.768977 24 C 9.303118 7.567960 7.258058 1.376907 6.866135 25 C 10.630409 8.981433 8.587112 2.459074 5.390405 26 C 11.808290 10.040074 9.744800 3.736846 4.831879 27 C 13.042194 11.342395 10.981895 4.876310 3.509264 28 C 13.216857 11.692510 11.194057 5.074427 2.595252 29 C 12.183994 10.806026 10.209694 4.228683 3.510613 30 C 10.857536 9.432645 8.869865 2.845153 4.833406 31 C 14.575515 13.098799 12.564727 6.476459 1.159755 32 H 2.150321 2.100299 3.131170 8.566745 16.166466 33 H 2.149884 3.228152 2.129233 7.344519 14.527668 34 H 5.853201 4.203171 4.460212 4.106133 11.182314 35 H 7.479662 6.953219 6.611677 5.421491 10.748691 36 H 6.033214 4.881980 4.038735 2.569389 9.724393 37 H 10.054827 8.033806 8.076882 3.349518 7.731839 38 H 11.850961 9.952671 9.787212 4.090806 5.633324 39 H 13.952027 12.179344 11.880544 5.838950 3.490690 40 H 12.500486 11.281369 10.589228 4.861729 3.493136 41 H 10.081109 8.808338 8.150745 2.477885 5.650070 42 H 3.933008 3.307388 2.068199 4.962141 12.158567 43 H 4.154895 2.792879 2.084976 5.128232 12.475223 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057802 3.615144 1.517752 0.000000 15 C 4.665109 4.126085 2.690408 1.569576 0.000000 16 C 5.054330 5.045623 3.894914 2.590703 1.480374 17 C 5.792025 5.752519 4.993727 3.828186 2.452385 18 C 6.371343 5.898917 5.311699 4.372463 2.813406 19 C 5.845626 4.983850 4.515360 3.891364 2.431947 20 C 4.893540 3.915306 3.184486 2.685755 1.470507 21 C 5.480906 4.795794 2.598838 1.469956 1.583599 22 C 6.613139 6.179074 3.885574 2.621547 2.680582 23 C 8.507389 8.409098 6.088378 4.795003 4.887526 24 C 8.799008 8.383121 6.045442 4.836617 4.720228 25 C 10.198402 9.654528 7.327719 6.190906 5.948855 26 C 11.285723 10.871165 8.492763 7.334803 7.188442 27 C 12.577080 12.064238 9.701470 8.585639 8.356033 28 C 12.885306 12.174731 9.894713 8.853116 8.477999 29 C 11.953523 11.108885 8.921428 7.939133 7.463952 30 C 10.589486 9.805590 7.594236 6.569980 6.133666 31 C 14.281625 13.511546 11.255719 10.248155 9.833331 32 H 1.080193 3.135937 4.463113 4.874480 5.434466 33 H 3.149947 1.079563 2.877021 4.063634 4.431894 34 H 5.117936 5.456199 4.160518 2.759677 2.220106 35 H 7.433632 6.950213 6.347365 5.370233 3.804047 36 H 5.954828 4.895088 2.757275 2.179012 2.211791 37 H 9.280664 9.332885 7.031750 5.736357 5.864532 38 H 11.217911 10.982646 8.579400 7.389058 7.384386 39 H 13.429649 12.999799 10.607467 9.477843 9.305272 40 H 12.378372 11.390174 9.314926 8.419293 7.845093 41 H 9.912721 9.000481 6.897965 5.947643 5.404873 42 H 4.145196 2.666201 1.086451 2.176198 2.903673 43 H 3.903795 3.175359 1.093047 2.120813 3.559834 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770734 2.379687 1.349505 0.000000 20 C 2.440750 2.731049 2.351352 1.335196 0.000000 21 C 2.639735 3.731204 4.051676 3.634801 2.644964 22 C 3.101236 4.133165 4.636600 4.574348 3.861514 23 C 4.748680 5.587726 6.304112 6.610845 6.126785 24 C 4.820595 5.534781 5.942027 6.128612 5.730794 25 C 6.057933 6.586138 6.798601 7.010526 6.774634 26 C 7.172766 7.701348 8.023788 8.331790 8.101819 27 C 8.361927 8.778680 8.965383 9.276331 9.148144 28 C 8.594872 8.893685 8.852267 9.085053 9.063450 29 C 7.698756 7.957174 7.766852 7.897430 7.906115 30 C 6.390224 6.753521 6.663899 6.770623 6.674815 31 C 9.951846 10.174451 10.047364 10.284413 10.336608 32 H 5.584055 6.248912 6.956131 6.584486 5.737120 33 H 5.523380 6.140155 6.039601 4.948770 3.931294 34 H 1.082030 2.111658 3.398284 3.852577 3.429413 35 H 3.306665 2.186946 1.088400 2.159651 3.326932 36 H 3.479173 4.384181 4.366747 3.691857 2.712020 37 H 5.576880 6.360731 7.164745 7.577317 7.136775 38 H 7.271068 7.890296 8.394318 8.754690 8.444489 39 H 9.246311 9.672984 9.930957 10.292239 10.156019 40 H 8.159521 8.315168 7.938156 7.993716 8.096906 41 H 5.799122 6.123702 5.879504 5.861396 5.785026 42 H 4.303934 5.246192 5.267680 4.263364 2.959870 43 H 4.681602 5.881405 6.294674 5.548313 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540011 1.475884 0.000000 26 C 6.093394 4.721547 3.030112 2.508630 1.400381 27 C 7.278537 5.973939 4.411368 3.779826 2.421907 28 C 7.449889 6.309357 5.210814 4.270903 2.795154 29 C 6.489524 5.520479 4.950539 3.764978 2.421746 30 C 5.130022 4.135595 3.768222 2.485830 1.399849 31 C 8.828074 7.727499 6.622265 5.706385 4.230650 32 H 6.306793 7.326945 9.050529 9.462730 10.891032 33 H 5.012072 6.463532 8.798374 8.610863 9.787101 34 H 2.964110 3.082725 4.318834 4.694225 6.024093 35 H 4.879191 5.269243 6.686459 6.235568 6.900084 36 H 1.085153 2.128073 4.478494 3.909081 4.945379 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288633 4.841093 2.739097 2.738034 2.162194 39 H 8.220131 6.866029 5.073355 4.653928 3.404737 40 H 6.950222 6.156216 5.889920 4.632596 3.404626 41 H 4.479543 3.740986 4.033405 2.677372 2.146821 42 H 2.758500 4.154250 6.488569 6.216930 7.366931 43 H 3.075844 4.110074 6.089244 6.142231 7.427016 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721374 32 H 11.920406 13.238153 13.615084 12.733346 11.359452 33 H 11.057743 12.182159 12.177369 11.042211 9.794343 34 H 6.994753 8.256935 8.663546 7.911256 6.584008 35 H 8.078779 8.898801 8.693082 7.617467 6.647348 36 H 6.249346 7.317699 7.317629 6.245734 4.958574 37 H 2.924279 4.254501 5.284136 5.303609 4.303884 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406543 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871012 3.393065 2.145382 1.083350 42 H 8.609837 9.729644 9.773461 8.703650 7.437261 43 H 8.496287 9.720386 9.999847 9.115140 7.800449 31 32 33 34 35 31 C 0.000000 32 H 15.024417 0.000000 33 H 13.466173 4.165298 0.000000 34 H 10.051900 5.513866 6.078190 0.000000 35 H 9.798377 7.985812 7.036777 4.190486 0.000000 36 H 8.635309 6.878199 4.878372 3.973540 5.126630 37 H 6.624222 9.745084 9.776400 5.020600 7.487390 38 H 4.583604 11.783132 11.263374 6.933091 8.520495 39 H 2.674758 14.053469 13.154438 9.060924 9.851865 40 H 2.675944 13.200005 11.229129 8.494900 7.711949 41 H 4.597454 10.727450 8.922357 6.146741 5.894370 42 H 11.080977 5.194392 2.573179 4.780665 6.249047 43 H 11.362384 4.810606 3.530623 4.759370 7.313351 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588341 2.281596 0.000000 39 H 8.308005 4.708999 2.455022 0.000000 40 H 6.575963 6.321251 4.955649 4.301348 0.000000 41 H 4.178288 4.774432 4.294951 4.954973 2.477011 42 H 2.494201 7.495641 8.824402 10.685724 8.980946 43 H 3.216654 6.968729 8.502608 10.572992 9.570464 41 42 43 41 H 0.000000 42 H 6.641658 0.000000 43 H 7.199706 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248760 0.0642520 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8925510948 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8584339682 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000005 -0.000003 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3458 1171. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2498 1751. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 4 cycles NFock= 4 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 0.000001519 -0.000000299 0.000000088 2 9 -0.000000128 -0.000002270 -0.000000117 3 9 -0.000001272 0.000001019 -0.000000080 4 8 0.000001317 0.000000534 0.000000128 5 1 0.000001544 0.000000601 0.000000126 6 7 0.000000290 0.000001743 0.000000098 7 7 0.000001199 0.000001283 0.000000131 8 7 0.000000427 0.000001723 0.000000173 9 7 -0.000000026 0.000000034 0.000000057 10 7 -0.000001455 -0.000001404 -0.000000173 11 6 0.000001014 0.000001310 0.000000091 12 6 -0.000000067 0.000002013 0.000000118 13 6 0.000000333 0.000001735 0.000000116 14 6 0.000000531 0.000000893 0.000000002 15 6 -0.000000145 0.000000007 0.000000016 16 6 0.000000047 -0.000000800 -0.000000067 17 6 -0.000000579 -0.000001369 -0.000000090 18 6 -0.000001398 -0.000001306 -0.000000135 19 6 -0.000001775 -0.000000431 -0.000000144 20 6 -0.000001091 0.000000290 -0.000000005 21 6 0.000000045 0.000000546 -0.000000006 22 6 0.000000462 0.000000097 -0.000000004 23 6 0.000001329 -0.000000646 0.000000041 24 6 0.000000494 -0.000000471 0.000000014 25 6 0.000000092 -0.000000642 -0.000000023 26 6 0.000000591 -0.000000957 -0.000000022 27 6 0.000000180 -0.000001179 -0.000000040 28 6 -0.000000705 -0.000001040 -0.000000142 29 6 -0.000001220 -0.000000703 -0.000000119 30 6 -0.000000835 -0.000000551 -0.000000087 31 6 -0.000001158 -0.000001224 -0.000000077 32 1 0.000001504 0.000001066 0.000000151 33 1 -0.000000676 0.000002342 0.000000079 34 1 0.000000787 -0.000000984 0.000000000 35 1 -0.000001808 -0.000001846 -0.000000196 36 1 -0.000000463 0.000001043 0.000000031 37 1 0.000001838 -0.000001000 0.000000058 38 1 0.000001280 -0.000001037 0.000000030 39 1 0.000000579 -0.000001391 -0.000000029 40 1 -0.000001933 -0.000000635 -0.000000149 41 1 -0.000001220 -0.000000286 -0.000000086 42 1 -0.000000308 0.000002004 0.000000091 43 1 0.000000859 0.000002188 0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002342 RMS 0.000000916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000072 RMS 0.000000023 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= -4.91D-11 DEPred=-4.01D-11 R= 1.22D+00 Trust test= 1.22D+00 RLast= 6.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-9.27938050D-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: 0.82581 0.17419 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000523 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 -0.00000 -0.00000 -0.00000 3.29316 R2 3.24035 0.00000 0.00000 -0.00000 -0.00000 3.24035 R3 2.53644 -0.00000 -0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 0.00000 -0.00000 0.00000 -0.00000 2.55232 R5 1.84796 0.00000 -0.00000 0.00000 0.00000 1.84796 R6 2.60110 0.00000 0.00000 -0.00000 0.00000 2.60110 R7 2.55982 0.00000 -0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 0.00000 -0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 -0.00000 -0.00000 0.00000 0.00000 2.49655 R11 2.53378 -0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 -0.00000 -0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R14 2.60198 -0.00000 0.00000 -0.00000 0.00000 2.60198 R15 2.19162 -0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 -0.00000 -0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 0.00000 -0.00000 0.00000 0.00000 2.04008 R18 2.86814 -0.00000 -0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 -0.00000 -0.00000 0.00000 0.00000 2.06556 R21 2.96607 0.00000 -0.00000 -0.00000 -0.00000 2.96607 R22 2.77781 -0.00000 0.00000 0.00000 0.00000 2.77781 R23 2.79750 0.00000 0.00000 0.00000 0.00000 2.79750 R24 2.77886 0.00000 0.00000 0.00000 0.00000 2.77886 R25 2.99257 -0.00000 0.00000 -0.00000 0.00000 2.99257 R26 2.54414 0.00000 -0.00000 0.00000 0.00000 2.54414 R27 2.04474 0.00000 0.00000 -0.00000 0.00000 2.04474 R28 2.73954 -0.00000 0.00000 0.00000 0.00000 2.73954 R29 2.55019 -0.00000 -0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 -0.00000 -0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 0.00000 -0.00000 0.00000 -0.00000 2.52315 R32 2.79137 0.00000 -0.00000 -0.00000 -0.00000 2.79137 R33 2.05064 0.00000 -0.00000 0.00000 0.00000 2.05064 R34 2.58389 -0.00000 -0.00000 -0.00000 -0.00000 2.58389 R35 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R36 2.78902 0.00000 -0.00000 0.00000 0.00000 2.78902 R37 2.64634 -0.00000 -0.00000 -0.00000 -0.00000 2.64634 R38 2.64533 -0.00000 -0.00000 0.00000 0.00000 2.64533 R39 2.61822 0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 0.00000 -0.00000 0.00000 0.00000 2.64485 R42 2.04842 0.00000 -0.00000 0.00000 0.00000 2.04842 R43 2.64369 0.00000 -0.00000 0.00000 0.00000 2.64369 R44 2.71270 0.00000 -0.00000 0.00000 0.00000 2.71270 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04862 -0.00000 -0.00000 0.00000 0.00000 2.04862 R47 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.55370 -0.00000 0.00000 -0.00000 -0.00000 1.55370 A2 1.86579 0.00000 0.00000 -0.00000 0.00000 1.86579 A3 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0.00000 0.00000 -0.00186 D109 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D110 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 -0.00000 0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.676475D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695293 5.257318 7.294692 2 9 0 -1.100813 8.022680 3.891018 3 9 0 3.912795 9.708380 3.997480 4 8 0 3.114898 5.640132 4.848030 5 1 0 3.295258 5.419607 3.912547 6 7 0 5.250490 7.453936 0.932548 7 7 0 4.383824 6.031066 2.448320 8 7 0 4.972028 7.081499 3.069415 9 7 0 2.056590 7.510312 8.469263 10 7 0 -0.504611 9.396272 15.391883 11 6 0 4.574684 6.304209 1.169917 12 6 0 5.477667 7.916545 2.150277 13 6 0 4.954539 7.172626 4.519307 14 6 0 3.552132 6.930093 5.046567 15 6 0 2.440557 8.033171 4.940788 16 6 0 1.079874 7.561381 4.598057 17 6 0 0.133644 8.438826 4.214298 18 6 0 0.374078 9.858624 4.381647 19 6 0 1.662512 10.257978 4.341419 20 6 0 2.679083 9.399450 4.452139 21 6 0 3.098855 7.552772 6.298598 22 6 0 2.318452 6.883478 7.359221 23 6 0 1.041583 5.476942 8.864622 24 6 0 1.332573 6.725913 9.338971 25 6 0 0.939176 7.282748 10.647943 26 6 0 0.403084 6.470683 11.655030 27 6 0 0.027922 7.009340 12.875160 28 6 0 0.191215 8.379803 13.107600 29 6 0 0.732408 9.200520 12.112269 30 6 0 1.102059 8.651023 10.894659 31 6 0 -0.193611 8.942244 14.371016 32 1 0 4.213545 5.650005 0.389909 33 1 0 5.989143 8.831484 2.408610 34 1 0 0.850600 6.506702 4.674701 35 1 0 -0.454815 10.488596 4.698958 36 1 0 3.738299 8.328396 6.707347 37 1 0 0.478295 4.686885 9.339040 38 1 0 0.285233 5.404488 11.496225 39 1 0 -0.384974 6.373617 13.649999 40 1 0 0.859479 10.261559 12.294701 41 1 0 1.521755 9.280153 10.118967 42 1 0 5.338646 8.148594 4.802720 43 1 0 5.601551 6.395950 4.935119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201002 0.000000 3 F 5.966646 5.290480 0.000000 4 O 2.854467 4.936053 4.232105 0.000000 5 H 3.745013 5.109001 4.333836 0.977900 0.000000 6 N 7.611926 7.029585 4.033082 4.814731 4.103879 7 N 5.595910 6.010752 4.018010 2.742555 1.924271 8 N 5.649565 6.200020 2.980567 2.947870 2.506853 9 N 2.566346 5.584984 5.317315 4.210810 5.164204 10 N 9.356016 11.597936 12.224701 11.763600 12.729023 11 C 6.848338 6.524476 4.474548 4.012541 3.153010 12 C 6.916852 6.805721 3.011919 4.247658 3.755423 13 C 4.689760 6.146920 2.790623 2.416791 2.488865 14 C 3.361561 4.917208 2.991577 1.376442 1.906189 15 C 3.715055 3.693701 2.421496 2.487966 2.935730 16 C 3.599901 2.338396 3.604960 2.809806 3.156747 17 C 4.695696 1.342226 3.992589 4.137896 4.382071 18 C 5.603878 2.405558 3.562679 5.052255 5.334625 19 C 5.807710 3.582650 2.341822 4.867297 5.124415 20 C 5.119101 4.061769 1.350629 3.805146 4.063248 21 C 2.869024 4.863585 3.256422 2.400542 3.206588 22 C 1.742666 5.001758 4.671542 2.913129 3.869965 23 C 1.714717 5.983927 7.059603 4.523083 5.441083 24 C 2.543111 6.105994 6.639591 4.952187 5.916472 25 C 3.989784 7.096837 7.678200 6.408662 7.374820 26 C 4.706869 8.059174 9.024346 7.374212 8.331595 27 C 6.082050 9.111296 10.059337 8.708558 9.671151 28 C 6.767722 9.313552 9.930234 9.180099 10.146272 29 C 6.299607 8.505115 8.730555 8.433374 9.386104 30 C 4.982863 7.368748 7.522587 7.048313 8.000128 31 C 8.198841 10.559307 11.183013 10.608367 11.574141 32 H 7.360150 6.791888 5.438329 4.591509 3.647645 33 H 7.421967 7.288289 2.757657 4.939309 4.599972 34 H 3.023047 2.592366 4.481786 2.430644 2.781907 35 H 6.223107 2.674102 4.491863 6.022680 6.354222 36 H 3.735019 5.607332 3.046010 3.327529 4.058108 37 H 2.446598 6.580430 8.095892 5.294292 6.157840 38 H 4.434277 8.161815 9.376239 7.229179 8.159206 39 H 6.779644 9.923182 11.079828 9.500620 10.453335 40 H 7.123279 8.914999 8.858477 9.049719 9.981884 41 H 4.918317 6.873605 6.585822 6.600806 7.521221 42 H 5.276686 6.504897 2.261502 3.352535 3.523523 43 H 4.703501 6.975534 3.834482 2.600440 2.705159 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185734 6.622382 6.151586 0.000000 10 N 15.683310 14.239285 13.681921 7.618351 0.000000 11 C 1.354596 1.321116 2.090491 7.815109 15.415070 12 C 1.322300 2.200080 1.340816 7.197109 14.605388 13 C 3.609925 2.432666 1.452858 4.910631 12.367693 14 C 4.481516 2.872430 2.438885 3.779966 11.382652 15 C 4.929222 3.741272 3.288778 3.587610 10.943374 16 C 5.553516 4.228395 4.209025 3.992846 11.062735 17 C 6.158085 5.194230 5.153936 4.760734 11.236658 18 C 6.438805 5.870777 5.529514 5.005399 11.054915 19 C 5.688289 5.371792 4.760348 4.974341 11.293880 20 C 4.773330 4.274043 3.541528 4.482591 11.393591 21 C 5.782196 4.334903 3.762778 2.408299 9.953456 22 C 7.086917 5.395305 5.048080 1.301417 8.877358 23 C 9.194629 7.255795 7.183831 2.306760 7.768977 24 C 9.303119 7.567960 7.258057 1.376907 6.866135 25 C 10.630411 8.981433 8.587111 2.459074 5.390405 26 C 11.808292 10.040073 9.744800 3.736847 4.831879 27 C 13.042195 11.342394 10.981895 4.876310 3.509264 28 C 13.216859 11.692510 11.194057 5.074427 2.595252 29 C 12.183997 10.806026 10.209693 4.228683 3.510613 30 C 10.857538 9.432646 8.869865 2.845153 4.833406 31 C 14.575517 13.098800 12.564727 6.476459 1.159755 32 H 2.150321 2.100299 3.131170 8.566747 16.166469 33 H 2.149884 3.228152 2.129233 7.344521 14.527670 34 H 5.853204 4.203175 4.460213 4.106135 11.182316 35 H 7.479673 6.953228 6.611682 5.421488 10.748688 36 H 6.033216 4.881981 4.038735 2.569388 9.724393 37 H 10.054826 8.033804 8.076881 3.349518 7.731839 38 H 11.850961 9.952670 9.787213 4.090807 5.633324 39 H 13.952029 12.179343 11.880544 5.838950 3.490690 40 H 12.500489 11.281370 10.589227 4.861729 3.493136 41 H 10.081112 8.808339 8.150745 2.477884 5.650070 42 H 3.933008 3.307388 2.068199 4.962140 12.158566 43 H 4.154894 2.792878 2.084976 5.128229 12.475218 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057802 3.615144 1.517752 0.000000 15 C 4.665112 4.126087 2.690407 1.569576 0.000000 16 C 5.054336 5.045626 3.894915 2.590704 1.480374 17 C 5.792036 5.752525 4.993729 3.828186 2.452385 18 C 6.371355 5.898924 5.311700 4.372464 2.813406 19 C 5.845635 4.983855 4.515361 3.891364 2.431947 20 C 4.893546 3.915309 3.184486 2.685755 1.470507 21 C 5.480908 4.795795 2.598837 1.469956 1.583599 22 C 6.613140 6.179075 3.885573 2.621547 2.680582 23 C 8.507388 8.409098 6.088377 4.795003 4.887526 24 C 8.799008 8.383121 6.045441 4.836616 4.720229 25 C 10.198403 9.654529 7.327718 6.190906 5.948857 26 C 11.285723 10.871166 8.492763 7.334804 7.188443 27 C 12.577081 12.064239 9.701469 8.585639 8.356033 28 C 12.885307 12.174732 9.894711 8.853116 8.478001 29 C 11.953525 11.108887 8.921425 7.939132 7.463954 30 C 10.589488 9.805591 7.594233 6.569979 6.133669 31 C 14.281627 13.511547 11.255717 10.248155 9.833333 32 H 1.080193 3.135937 4.463113 4.874480 5.434470 33 H 3.149947 1.079563 2.877022 4.063635 4.431895 34 H 5.117940 5.456200 4.160519 2.759677 2.220106 35 H 7.433645 6.950220 6.347365 5.370232 3.804047 36 H 5.954829 4.895090 2.757274 2.179013 2.211792 37 H 9.280663 9.332885 7.031750 5.736356 5.864531 38 H 11.217910 10.982647 8.579401 7.389058 7.384385 39 H 13.429649 12.999800 10.607467 9.477843 9.305273 40 H 12.378375 11.390175 9.314922 8.419292 7.845097 41 H 9.912724 9.000482 6.897961 5.947642 5.404877 42 H 4.145196 2.666201 1.086451 2.176198 2.903672 43 H 3.903795 3.175359 1.093047 2.120813 3.559833 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770733 2.379687 1.349505 0.000000 20 C 2.440750 2.731049 2.351353 1.335196 0.000000 21 C 2.639734 3.731203 4.051674 3.634800 2.644964 22 C 3.101235 4.133163 4.636597 4.574346 3.861514 23 C 4.748677 5.587721 6.304107 6.610842 6.126784 24 C 4.820594 5.534778 5.942024 6.128611 5.730795 25 C 6.057934 6.586136 6.798598 7.010525 6.774636 26 C 7.172764 7.701343 8.023782 8.331787 8.101820 27 C 8.361925 8.778675 8.965378 9.276329 9.148145 28 C 8.594873 8.893683 8.852265 9.085053 9.063452 29 C 7.698760 7.957175 7.766854 7.897432 7.906118 30 C 6.390228 6.753523 6.663901 6.770625 6.674819 31 C 9.951848 10.174450 10.047363 10.284414 10.336611 32 H 5.584063 6.248925 6.956145 6.584497 5.737127 33 H 5.523383 6.140160 6.039606 4.948775 3.931296 34 H 1.082030 2.111659 3.398284 3.852577 3.429413 35 H 3.306665 2.186946 1.088400 2.159651 3.326932 36 H 3.479172 4.384179 4.366745 3.691855 2.712020 37 H 5.576877 6.360726 7.164740 7.577313 7.136774 38 H 7.271064 7.890288 8.394310 8.754685 8.444488 39 H 9.246309 9.672978 9.930951 10.292236 10.156020 40 H 8.159526 8.315172 7.938160 7.993721 8.096911 41 H 5.799128 6.123707 5.879509 5.861401 5.785030 42 H 4.303934 5.246192 5.267679 4.263363 2.959869 43 H 4.681603 5.881406 6.294674 5.548313 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540011 1.475884 0.000000 26 C 6.093395 4.721547 3.030112 2.508630 1.400381 27 C 7.278538 5.973939 4.411368 3.779826 2.421907 28 C 7.449889 6.309357 5.210814 4.270903 2.795154 29 C 6.489523 5.520479 4.950539 3.764978 2.421746 30 C 5.130021 4.135595 3.768222 2.485830 1.399849 31 C 8.828074 7.727499 6.622265 5.706386 4.230650 32 H 6.306795 7.326946 9.050528 9.462731 10.891033 33 H 5.012073 6.463532 8.798374 8.610863 9.787102 34 H 2.964111 3.082725 4.318833 4.694226 6.024094 35 H 4.879188 5.269239 6.686452 6.235563 6.900079 36 H 1.085153 2.128073 4.478494 3.909081 4.945379 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288634 4.841094 2.739096 2.738034 2.162194 39 H 8.220132 6.866029 5.073354 4.653928 3.404737 40 H 6.950221 6.156216 5.889921 4.632596 3.404626 41 H 4.479543 3.740986 4.033406 2.677372 2.146821 42 H 2.758500 4.154250 6.488569 6.216929 7.366930 43 H 3.075842 4.110073 6.089243 6.142228 7.427013 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920406 13.238154 13.615087 12.733350 11.359455 33 H 11.057745 12.182161 12.177371 11.042212 9.794344 34 H 6.994752 8.256935 8.663548 7.911260 6.584012 35 H 8.078772 8.898794 8.693078 7.617468 6.647348 36 H 6.249347 7.317700 7.317629 6.245732 4.958572 37 H 2.924278 4.254501 5.284137 5.303610 4.303885 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406544 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871012 3.393065 2.145382 1.083350 42 H 8.609838 9.729644 9.773460 8.703648 7.437259 43 H 8.496285 9.720383 9.999843 9.115134 7.800443 31 32 33 34 35 31 C 0.000000 32 H 15.024420 0.000000 33 H 13.466175 4.165298 0.000000 34 H 10.051903 5.513871 6.078191 0.000000 35 H 9.798374 7.985828 7.036782 4.190486 0.000000 36 H 8.635309 6.878201 4.878374 3.973540 5.126626 37 H 6.624222 9.745083 9.776401 5.020598 7.487383 38 H 4.583604 11.783130 11.263376 6.933087 8.520485 39 H 2.674758 14.053468 13.154441 9.060923 9.851856 40 H 2.675944 13.200009 11.229130 8.494905 7.711953 41 H 4.597454 10.727454 8.922358 6.146747 5.894375 42 H 11.080976 5.194392 2.573179 4.780665 6.249045 43 H 11.362380 4.810606 3.530623 4.759372 7.313350 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588343 2.281595 0.000000 39 H 8.308007 4.708998 2.455022 0.000000 40 H 6.575960 6.321252 4.955649 4.301348 0.000000 41 H 4.178285 4.774432 4.294951 4.954973 2.477011 42 H 2.494201 7.495642 8.824404 10.685725 8.980943 43 H 3.216652 6.968729 8.502608 10.572990 9.570456 41 42 43 41 H 0.000000 42 H 6.641654 0.000000 43 H 7.199698 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248758 0.0642520 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8924304734 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8583133540 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2293. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1805 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2293. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3240 1117. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 2 cycles NFock= 2 Conv=0.75D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001519 -0.000000313 0.000000137 2 9 -0.000000100 -0.000002274 -0.000000096 3 9 -0.000001219 0.000001083 0.000000012 4 8 0.000001311 0.000000579 0.000000102 5 1 0.000001532 0.000000580 0.000000095 6 7 0.000000235 0.000001766 0.000000048 7 7 0.000001203 0.000001291 0.000000121 8 7 0.000000441 0.000001688 0.000000136 9 7 -0.000000046 0.000000049 0.000000030 10 7 -0.000001455 -0.000001395 -0.000000182 11 6 0.000000979 0.000001362 0.000000117 12 6 0.000000018 0.000001955 0.000000144 13 6 0.000000318 0.000001715 0.000000127 14 6 0.000000575 0.000000913 0.000000090 15 6 -0.000000197 -0.000000009 0.000000079 16 6 0.000000049 -0.000000784 -0.000000053 17 6 -0.000000534 -0.000001303 -0.000000196 18 6 -0.000001427 -0.000001365 -0.000000120 19 6 -0.000001733 -0.000000465 -0.000000100 20 6 -0.000001194 0.000000256 -0.000000157 21 6 0.000000074 0.000000568 0.000000003 22 6 0.000000468 0.000000097 -0.000000014 23 6 0.000001335 -0.000000649 0.000000044 24 6 0.000000475 -0.000000481 0.000000023 25 6 0.000000079 -0.000000635 -0.000000021 26 6 0.000000618 -0.000000961 -0.000000022 27 6 0.000000206 -0.000001190 -0.000000030 28 6 -0.000000707 -0.000001053 -0.000000150 29 6 -0.000001251 -0.000000686 -0.000000135 30 6 -0.000000853 -0.000000563 -0.000000097 31 6 -0.000001164 -0.000001222 -0.000000053 32 1 0.000001471 0.000001088 0.000000149 33 1 -0.000000660 0.000002345 0.000000082 34 1 0.000000778 -0.000001002 0.000000027 35 1 -0.000001793 -0.000001838 -0.000000233 36 1 -0.000000465 0.000001027 0.000000031 37 1 0.000001841 -0.000001008 0.000000065 38 1 0.000001312 -0.000001044 0.000000044 39 1 0.000000606 -0.000001397 -0.000000017 40 1 -0.000001958 -0.000000628 -0.000000160 41 1 -0.000001238 -0.000000278 -0.000000100 42 1 -0.000000308 0.000001990 0.000000085 43 1 0.000000857 0.000002188 0.000000144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002345 RMS 0.000000917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000045 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= -7.28D-12 DEPred=-1.68D-12 R= 4.34D+00 Trust test= 4.34D+00 RLast= 1.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-5.01742742D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99651169D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001985 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24035 -0.00000 0.00000 0.00000 0.00000 3.24035 R3 2.53644 -0.00000 0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 0.00000 0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 -0.00000 0.00000 0.00000 0.00000 2.55982 R8 2.49879 0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 0.00000 0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 0.00000 0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R14 2.60198 0.00000 0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 -0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 -0.00000 0.00000 0.00000 0.00000 2.04127 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 -0.00000 0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 -0.00000 0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 -0.00000 0.00000 0.00000 0.00000 2.96607 R22 2.77781 0.00000 0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 0.00000 0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 0.00000 0.00000 0.00000 0.00000 2.77886 R25 2.99257 -0.00000 0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R27 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R28 2.73954 -0.00000 0.00000 -0.00000 -0.00000 2.73954 R29 2.55019 -0.00000 0.00000 0.00000 0.00000 2.55020 R30 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 -0.00000 0.00000 0.00000 0.00000 2.52315 R32 2.79137 0.00000 0.00000 0.00000 0.00000 2.79137 R33 2.05064 0.00000 0.00000 0.00000 0.00000 2.05064 R34 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R35 2.04104 -0.00000 0.00000 0.00000 0.00000 2.04104 R36 2.78902 -0.00000 0.00000 -0.00000 -0.00000 2.78902 R37 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R38 2.64533 -0.00000 0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 R41 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R42 2.04842 0.00000 0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R44 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 R45 2.61928 0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.55370 0.00000 0.00000 0.00000 0.00000 1.55370 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79392 -0.00000 0.00000 0.00000 0.00000 1.79392 A4 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A5 1.90961 -0.00000 0.00000 0.00000 0.00000 1.90961 A6 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A7 2.27783 -0.00000 0.00000 -0.00000 -0.00000 2.27783 A8 1.94999 0.00000 0.00000 -0.00000 -0.00000 1.94999 A9 2.00108 -0.00000 0.00000 -0.00000 -0.00000 2.00108 A10 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A11 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A12 1.92690 -0.00000 0.00000 -0.00000 -0.00000 1.92690 A13 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A14 2.14415 -0.00000 0.00000 -0.00000 -0.00000 2.14415 A15 1.92601 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A16 1.88853 0.00000 0.00000 0.00000 0.00000 1.88853 A17 1.90492 0.00000 0.00000 -0.00000 -0.00000 1.90492 A18 1.96016 0.00000 0.00000 0.00000 0.00000 1.96016 A19 1.87680 0.00000 0.00000 0.00000 0.00000 1.87680 A20 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A21 1.97487 -0.00000 0.00000 -0.00000 -0.00000 1.97487 A22 2.00860 0.00000 0.00000 -0.00000 -0.00000 2.00859 A23 2.00633 0.00000 0.00000 0.00000 0.00000 2.00633 A24 2.11608 -0.00000 0.00000 0.00000 0.00000 2.11608 A25 2.10962 0.00000 0.00000 0.00000 0.00000 2.10962 A26 2.02926 0.00000 0.00000 -0.00000 -0.00000 2.02926 A27 2.16578 0.00000 0.00000 -0.00000 -0.00000 2.16578 A28 1.94794 -0.00000 0.00000 0.00000 0.00000 1.94794 A29 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A30 2.09364 -0.00000 0.00000 0.00000 0.00000 2.09364 A31 2.09936 -0.00000 0.00000 0.00000 0.00000 2.09936 A32 2.08174 0.00000 0.00000 -0.00000 -0.00000 2.08174 A33 2.10196 0.00000 0.00000 -0.00000 -0.00000 2.10196 A34 2.10946 -0.00000 0.00000 -0.00000 -0.00000 2.10946 A35 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A36 2.08154 0.00000 0.00000 -0.00000 -0.00000 2.08154 A37 2.03166 0.00000 0.00000 0.00000 0.00000 2.03167 A38 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 A39 2.17064 -0.00000 0.00000 -0.00000 -0.00000 2.17064 A40 2.13431 0.00000 0.00000 -0.00000 -0.00000 2.13431 A41 2.06297 0.00000 0.00000 -0.00000 -0.00000 2.06297 A42 2.11820 -0.00000 0.00000 -0.00000 -0.00000 2.11820 A43 2.09610 -0.00000 0.00000 0.00000 0.00000 2.09611 A44 2.19267 0.00000 0.00000 0.00000 0.00000 2.19267 A45 2.02851 0.00000 0.00000 -0.00000 -0.00000 2.02851 A46 2.13351 0.00000 0.00000 -0.00000 -0.00000 2.13351 A47 1.92954 -0.00000 0.00000 -0.00000 -0.00000 1.92954 A48 1.94413 -0.00000 0.00000 0.00000 0.00000 1.94413 A49 1.99225 -0.00000 0.00000 0.00000 0.00000 1.99225 A50 2.19586 0.00000 0.00000 0.00000 0.00000 2.19586 A51 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A52 1.93209 0.00000 0.00000 -0.00000 -0.00000 1.93209 A53 2.10284 -0.00000 0.00000 0.00000 0.00000 2.10284 A54 2.24820 0.00000 0.00000 -0.00000 -0.00000 2.24820 A55 1.99670 0.00000 0.00000 0.00000 0.00000 1.99670 A56 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A57 2.20879 0.00000 0.00000 0.00000 0.00000 2.20879 A58 2.11891 0.00000 0.00000 -0.00000 -0.00000 2.11891 A59 2.08757 -0.00000 0.00000 -0.00000 -0.00000 2.08757 A60 2.07671 0.00000 0.00000 0.00000 0.00000 2.07671 A61 2.10775 -0.00000 0.00000 -0.00000 -0.00000 2.10775 A62 2.10186 0.00000 0.00000 -0.00000 -0.00000 2.10186 A63 2.07351 -0.00000 0.00000 0.00000 0.00000 2.07351 A64 2.08904 -0.00000 0.00000 -0.00000 -0.00000 2.08903 A65 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A66 2.09439 -0.00000 0.00000 0.00000 0.00000 2.09439 A67 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A68 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A69 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A70 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A71 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A72 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A73 2.10749 0.00000 0.00000 -0.00000 -0.00000 2.10749 A74 2.07889 -0.00000 0.00000 0.00000 0.00000 2.07889 A75 2.09681 -0.00000 0.00000 -0.00000 -0.00000 2.09681 A76 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 A77 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D2 3.13443 -0.00000 0.00000 -0.00000 -0.00000 3.13443 D3 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D4 3.12197 0.00000 0.00000 -0.00000 -0.00000 3.12197 D5 -0.84940 0.00000 0.00000 -0.00000 -0.00000 -0.84940 D6 1.68805 -0.00000 0.00000 -0.00000 -0.00000 1.68805 D7 2.91111 0.00000 0.00000 -0.00001 -0.00001 2.91110 D8 -0.00816 -0.00000 0.00000 -0.00000 -0.00000 -0.00816 D9 3.13412 -0.00000 0.00000 0.00000 0.00000 3.13412 D10 0.00732 -0.00000 0.00000 -0.00000 -0.00000 0.00732 D11 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13051 D12 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 D13 3.11970 -0.00000 0.00000 -0.00000 -0.00000 3.11970 D14 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.13673 0.00000 0.00000 0.00000 0.00000 -3.13673 D16 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D17 3.13350 0.00000 0.00000 -0.00000 -0.00000 3.13350 D18 -3.12184 0.00000 0.00000 -0.00000 -0.00000 -3.12184 D19 0.01617 0.00000 0.00000 -0.00000 -0.00000 0.01617 D20 -0.84256 0.00000 0.00000 0.00000 0.00000 -0.84255 D21 -2.99357 0.00000 0.00000 0.00000 0.00000 -2.99357 D22 1.21627 0.00000 0.00000 0.00000 0.00000 1.21627 D23 2.27260 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-2.56454 0.00000 0.00000 -0.00001 -0.00001 -2.56454 D61 2.28300 -0.00000 0.00000 -0.00000 -0.00000 2.28300 D62 -0.05905 0.00000 0.00000 0.00000 0.00000 -0.05905 D63 3.13257 -0.00000 0.00000 -0.00000 -0.00000 3.13257 D64 -0.20337 -0.00000 0.00000 -0.00000 -0.00000 -0.20337 D65 -0.02615 0.00000 0.00000 -0.00000 -0.00000 -0.02615 D66 2.92110 -0.00000 0.00000 -0.00000 -0.00000 2.92109 D67 -2.83580 -0.00000 0.00000 -0.00000 -0.00000 -2.83580 D68 0.48865 -0.00000 0.00000 -0.00000 -0.00000 0.48865 D69 0.49639 0.00000 0.00000 0.00000 0.00000 0.49639 D70 -2.46235 0.00000 0.00000 0.00000 0.00000 -2.46235 D71 -0.26150 0.00000 0.00000 -0.00000 -0.00000 -0.26150 D72 2.68490 0.00000 0.00000 -0.00000 -0.00000 2.68490 D73 2.76702 0.00000 0.00000 0.00001 0.00001 2.76703 D74 -0.25585 -0.00000 0.00000 0.00000 0.00000 -0.25584 D75 -0.07126 0.00000 0.00000 0.00001 0.00001 -0.07124 D76 3.05464 0.00000 0.00000 0.00001 0.00001 3.05465 D77 1.26041 0.00000 0.00000 0.00002 0.00002 1.26043 D78 -1.89688 0.00000 0.00000 0.00001 0.00001 -1.89687 D79 -2.68651 0.00000 0.00000 0.00001 0.00001 -2.68650 D80 0.43938 0.00000 0.00000 0.00001 0.00001 0.43939 D81 0.00837 -0.00000 0.00000 0.00000 0.00000 0.00837 D82 3.13965 -0.00000 0.00000 0.00000 0.00000 3.13965 D83 -3.12118 0.00000 0.00000 0.00000 0.00000 -3.12118 D84 0.01010 0.00000 0.00000 0.00000 0.00000 0.01011 D85 -2.95282 0.00000 0.00000 0.00002 0.00002 -2.95280 D86 0.18930 0.00000 0.00000 0.00002 0.00002 0.18932 D87 0.19951 0.00000 0.00000 0.00002 0.00002 0.19953 D88 -2.94155 0.00000 0.00000 0.00002 0.00002 -2.94154 D89 -3.13219 -0.00000 0.00000 -0.00000 -0.00000 -3.13219 D90 0.02199 0.00000 0.00000 0.00000 0.00000 0.02199 D91 0.00888 -0.00000 0.00000 -0.00000 -0.00000 0.00888 D92 -3.12012 0.00000 0.00000 0.00000 0.00000 -3.12012 D93 3.13415 -0.00000 0.00000 0.00000 0.00000 3.13415 D94 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D95 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D96 3.13567 0.00000 0.00000 -0.00000 -0.00000 3.13567 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D99 3.12443 0.00000 0.00000 -0.00000 -0.00000 3.12442 D100 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D101 -0.00138 -0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.13954 -0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D104 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D105 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D110 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14150 D111 -3.13895 0.00000 0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 0.00000 0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.398650D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695304 5.257306 7.294701 2 9 0 -1.100800 8.022688 3.891009 3 9 0 3.912816 9.708377 3.997510 4 8 0 3.114893 5.640126 4.848026 5 1 0 3.295246 5.419606 3.912542 6 7 0 5.250477 7.453953 0.932547 7 7 0 4.383804 6.031077 2.448310 8 7 0 4.972021 7.081499 3.069412 9 7 0 2.056589 7.510307 8.469264 10 7 0 -0.504619 9.396283 15.391875 11 6 0 4.574659 6.304231 1.169909 12 6 0 5.477665 7.916548 2.150279 13 6 0 4.954541 7.172613 4.519304 14 6 0 3.552134 6.930085 5.046569 15 6 0 2.440563 8.033168 4.940797 16 6 0 1.079880 7.561384 4.598062 17 6 0 0.133655 8.438831 4.214295 18 6 0 0.374093 9.858628 4.381643 19 6 0 1.662529 10.257979 4.341422 20 6 0 2.679097 9.399448 4.452152 21 6 0 3.098862 7.552761 6.298603 22 6 0 2.318457 6.883468 7.359225 23 6 0 1.041590 5.476934 8.864630 24 6 0 1.332574 6.725908 9.338973 25 6 0 0.939173 7.282747 10.647943 26 6 0 0.403105 6.470680 11.655041 27 6 0 0.027941 7.009340 12.875169 28 6 0 0.191207 8.379808 13.107595 29 6 0 0.732376 9.200528 12.112253 30 6 0 1.102029 8.651027 10.894645 31 6 0 -0.193620 8.942252 14.371009 32 1 0 4.213509 5.650038 0.389896 33 1 0 5.989151 8.831479 2.408618 34 1 0 0.850601 6.506706 4.674711 35 1 0 -0.454799 10.488603 4.698947 36 1 0 3.738313 8.328379 6.707352 37 1 0 0.478303 4.686877 9.339050 38 1 0 0.285276 5.404481 11.496246 39 1 0 -0.384936 6.373615 13.650017 40 1 0 0.859427 10.261571 12.294674 41 1 0 1.521708 9.280159 10.118945 42 1 0 5.338656 8.148575 4.802726 43 1 0 5.601549 6.395927 4.935106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201024 0.000000 3 F 5.966645 5.290485 0.000000 4 O 2.854471 4.936046 4.232106 0.000000 5 H 3.745018 5.108985 4.333840 0.977900 0.000000 6 N 7.611932 7.029558 4.033084 4.814733 4.103883 7 N 5.595915 6.010722 4.018008 2.742556 1.924274 8 N 5.649568 6.200002 2.980566 2.947871 2.506856 9 N 2.566347 5.584985 5.317299 4.210813 5.164205 10 N 9.356015 11.597936 12.224675 11.763602 12.729024 11 C 6.848344 6.524441 4.474548 4.012543 3.153013 12 C 6.916856 6.805704 3.011921 4.247661 3.755428 13 C 4.689760 6.146913 2.790620 2.416790 2.488866 14 C 3.361563 4.917205 2.991575 1.376442 1.906189 15 C 3.715062 3.693700 2.421496 2.487966 2.935728 16 C 3.599915 2.338395 3.604964 2.809803 3.156739 17 C 4.695717 1.342226 3.992592 4.137891 4.382058 18 C 5.603898 2.405558 3.562680 5.052252 5.334614 19 C 5.807724 3.582651 2.341822 4.867297 5.124408 20 C 5.119108 4.061769 1.350629 3.805145 4.063245 21 C 2.869024 4.863589 3.256413 2.400542 3.206588 22 C 1.742666 5.001766 4.671532 2.913131 3.869967 23 C 1.714717 5.983945 7.059596 4.523088 5.441087 24 C 2.543111 6.106001 6.639577 4.952190 5.916474 25 C 3.989784 7.096841 7.678182 6.408666 7.374822 26 C 4.706869 8.059196 9.024329 7.374216 8.331598 27 C 6.082051 9.111314 10.059318 8.708561 9.671154 28 C 6.767722 9.313553 9.930211 9.180102 10.146273 29 C 6.299606 8.505098 8.730530 8.433377 9.386104 30 C 4.982862 7.368730 7.522564 7.048315 8.000128 31 C 8.198841 10.559307 11.182989 10.608369 11.574142 32 H 7.360158 6.791844 5.438328 4.591512 3.647648 33 H 7.421970 7.288281 2.757661 4.939312 4.599976 34 H 3.023057 2.592365 4.481791 2.430642 2.781902 35 H 6.223130 2.674101 4.491862 6.022679 6.354212 36 H 3.735017 5.607339 3.045995 3.327529 4.058108 37 H 2.446598 6.580452 8.095886 5.294297 6.157845 38 H 4.434278 8.161853 9.376225 7.229183 8.159211 39 H 6.779644 9.923211 11.079810 9.500624 10.453339 40 H 7.123278 8.914969 8.858450 9.049721 9.981883 41 H 4.918316 6.873569 6.585797 6.600807 7.521220 42 H 5.276684 6.504896 2.261498 3.352535 3.523524 43 H 4.703498 6.975527 3.834479 2.600437 2.705157 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185731 6.622381 6.151586 0.000000 10 N 15.683302 14.239283 13.681919 7.618350 0.000000 11 C 1.354596 1.321116 2.090492 7.815106 15.415064 12 C 1.322301 2.200080 1.340816 7.197107 14.605383 13 C 3.609925 2.432666 1.452858 4.910635 12.367697 14 C 4.481516 2.872428 2.438884 3.779967 11.382651 15 C 4.929216 3.741263 3.288774 3.587603 10.943364 16 C 5.553505 4.228379 4.209017 3.992840 11.062726 17 C 6.158061 5.194203 5.153920 4.760734 11.236655 18 C 6.438776 5.870750 5.529497 5.005402 11.054914 19 C 5.688266 5.371770 4.760334 4.974341 11.293873 20 C 4.773318 4.274030 3.541519 4.482584 11.393577 21 C 5.782194 4.334900 3.762776 2.408299 9.953454 22 C 7.086917 5.395306 5.048081 1.301417 8.877357 23 C 9.194632 7.255800 7.183833 2.306760 7.768977 24 C 9.303118 7.567961 7.258059 1.376907 6.866135 25 C 10.630408 8.981433 8.587112 2.459074 5.390405 26 C 11.808290 10.040075 9.744799 3.736845 4.831879 27 C 13.042192 11.342395 10.981894 4.876308 3.509264 28 C 13.216853 11.692509 11.194056 5.074426 2.595252 29 C 12.183989 10.806024 10.209694 4.228683 3.510612 30 C 10.857532 9.432643 8.869866 2.845154 4.833405 31 C 14.575510 13.098798 12.564726 6.476458 1.159755 32 H 2.150321 2.100299 3.131170 8.566743 16.166461 33 H 2.149884 3.228152 2.129233 7.344519 14.527664 34 H 5.853202 4.203166 4.460210 4.106124 11.182303 35 H 7.479643 6.953200 6.611666 5.421495 10.748691 36 H 6.033211 4.881977 4.038732 2.569391 9.724394 37 H 10.054831 8.033810 8.076885 3.349518 7.731840 38 H 11.850961 9.952673 9.787211 4.090804 5.633325 39 H 13.952026 12.179345 11.880542 5.838948 3.490691 40 H 12.500479 11.281366 10.589228 4.861730 3.493136 41 H 10.081103 8.808335 8.150747 2.477887 5.650069 42 H 3.933009 3.307388 2.068200 4.962142 12.158566 43 H 4.154894 2.792879 2.084976 5.128241 12.475234 11 12 13 14 15 11 C 0.000000 12 C 2.091916 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057801 3.615145 1.517752 0.000000 15 C 4.665104 4.126085 2.690408 1.569577 0.000000 16 C 5.054320 5.045621 3.894912 2.590702 1.480374 17 C 5.792005 5.752511 4.993724 3.828184 2.452385 18 C 6.371321 5.898907 5.311697 4.372464 2.813406 19 C 5.845608 4.983841 4.515360 3.891365 2.431948 20 C 4.893531 3.915302 3.184486 2.685755 1.470507 21 C 5.480904 4.795793 2.598838 1.469956 1.583599 22 C 6.613139 6.179075 3.885575 2.621548 2.680581 23 C 8.507393 8.409101 6.088379 4.795004 4.887527 24 C 8.799008 8.383121 6.045444 4.836617 4.720224 25 C 10.198401 9.654527 7.327722 6.190907 5.948850 26 C 11.285724 10.871163 8.492762 7.334803 7.188440 27 C 12.577080 12.064235 9.701470 8.585639 8.356029 28 C 12.885302 12.174728 9.894716 8.853116 8.477992 29 C 11.953517 11.108883 8.921434 7.939133 7.463941 30 C 10.589481 9.805589 7.594242 6.569981 6.133655 31 C 14.281621 13.511542 11.255722 10.248155 9.833323 32 H 1.080193 3.135938 4.463113 4.874478 5.434459 33 H 3.149948 1.079563 2.877021 4.063636 4.431896 34 H 5.117934 5.456201 4.160518 2.759676 2.220106 35 H 7.433609 6.950202 6.347364 5.370234 3.804047 36 H 5.954824 4.895086 2.757274 2.179011 2.211791 37 H 9.280670 9.332889 7.031751 5.736358 5.864533 38 H 11.217914 10.982644 8.579396 7.389057 7.384387 39 H 13.429650 12.999796 10.607465 9.477842 9.305271 40 H 12.378364 11.390172 9.314934 8.419294 7.845080 41 H 9.912714 9.000481 6.897975 5.947644 5.404858 42 H 4.145197 2.666202 1.086450 2.176198 2.903675 43 H 3.903795 3.175357 1.093047 2.120813 3.559835 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770734 2.379688 1.349505 0.000000 20 C 2.440750 2.731049 2.351352 1.335196 0.000000 21 C 2.639735 3.731208 4.051681 3.634806 2.644964 22 C 3.101236 4.133171 4.636607 4.574353 3.861514 23 C 4.748684 5.587736 6.304123 6.610852 6.126786 24 C 4.820592 5.534784 5.942031 6.128614 5.730790 25 C 6.057928 6.586138 6.798602 7.010525 6.774628 26 C 7.172768 7.701358 8.023799 8.331795 8.101816 27 C 8.361927 8.778688 8.965392 9.276334 9.148139 28 C 8.594865 8.893682 8.852265 9.085048 9.063440 29 C 7.698741 7.957160 7.766840 7.897417 7.906101 30 C 6.390209 6.753507 6.663887 6.770612 6.674802 31 C 9.951839 10.174448 10.047362 10.284408 10.336598 32 H 5.584043 6.248888 6.956104 6.584465 5.737109 33 H 5.523381 6.140152 6.039597 4.948767 3.931295 34 H 1.082030 2.111659 3.398283 3.852578 3.429414 35 H 3.306664 2.186945 1.088400 2.159650 3.326931 36 H 3.479174 4.384186 4.366756 3.691864 2.712020 37 H 5.576885 6.360743 7.164757 7.577325 7.136777 38 H 7.271077 7.890316 8.394337 8.754700 8.444489 39 H 9.246316 9.672998 9.930971 10.292246 10.156017 40 H 8.159500 8.315146 7.938134 7.993698 8.096889 41 H 5.799098 6.123676 5.879479 5.861376 5.785008 42 H 4.303935 5.246192 5.267682 4.263367 2.959872 43 H 4.681600 5.881402 6.294673 5.548314 4.218425 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889206 2.423834 0.000000 24 C 3.612106 2.217249 1.367337 0.000000 25 C 4.863530 3.588525 2.540011 1.475884 0.000000 26 C 6.093393 4.721546 3.030114 2.508630 1.400381 27 C 7.278536 5.973938 4.411369 3.779825 2.421906 28 C 7.449888 6.309356 5.210814 4.270903 2.795154 29 C 6.489524 5.520479 4.950538 3.764978 2.421746 30 C 5.130023 4.135596 3.768221 2.485829 1.399849 31 C 8.828073 7.727498 6.622265 5.706385 4.230650 32 H 6.306791 7.326945 9.050533 9.462730 10.891030 33 H 5.012072 6.463532 8.798376 8.610863 9.787100 34 H 2.964108 3.082721 4.318834 4.694219 6.024084 35 H 4.879198 5.269253 6.686473 6.235576 6.900089 36 H 1.085153 2.128073 4.478493 3.909082 4.945380 37 H 4.932032 3.482942 1.080072 2.210753 2.943492 38 H 6.288630 4.841092 2.739099 2.738034 2.162194 39 H 8.220129 6.866028 5.073356 4.653928 3.404737 40 H 6.950223 6.156217 5.889919 4.632596 3.404626 41 H 4.479546 3.740987 4.033403 2.677372 2.146821 42 H 2.758500 4.154249 6.488568 6.216930 7.366931 43 H 3.075846 4.110079 6.089247 6.142238 7.427026 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424784 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721374 32 H 11.920408 13.238154 13.615080 12.733339 11.359445 33 H 11.057740 12.182155 12.177366 11.042210 9.794344 34 H 6.994752 8.256932 8.663535 7.911238 6.583989 35 H 8.078796 8.898815 8.693083 7.617456 6.647336 36 H 6.249342 7.317697 7.317630 6.245739 4.958579 37 H 2.924281 4.254503 5.284136 5.303608 4.303882 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406544 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147741 41 H 3.391760 3.871012 3.393065 2.145382 1.083350 42 H 8.609833 9.729640 9.773461 8.703655 7.437267 43 H 8.496290 9.720390 9.999858 9.115156 7.800465 31 32 33 34 35 31 C 0.000000 32 H 15.024413 0.000000 33 H 13.466170 4.165298 0.000000 34 H 10.051890 5.513861 6.078194 0.000000 35 H 9.798377 7.985784 7.036772 4.190484 0.000000 36 H 8.635310 6.878196 4.878370 3.973538 5.126641 37 H 6.624222 9.745091 9.776403 5.020602 7.487406 38 H 4.583604 11.783137 11.263369 6.933097 8.520521 39 H 2.674758 14.053471 13.154433 9.060926 9.851886 40 H 2.675944 13.199994 11.229129 8.494877 7.711926 41 H 4.597454 10.727439 8.922359 6.146715 5.894344 42 H 11.080977 5.194392 2.573179 4.780665 6.249050 43 H 11.362395 4.810606 3.530621 4.759368 7.313353 36 37 38 39 40 36 H 0.000000 37 H 5.551039 0.000000 38 H 6.588334 2.281603 0.000000 39 H 8.308001 4.709002 2.455022 0.000000 40 H 6.575970 6.321249 4.955650 4.301348 0.000000 41 H 4.178299 4.774428 4.294951 4.954973 2.477011 42 H 2.494199 7.495640 8.824393 10.685717 8.980954 43 H 3.216657 6.968732 8.502605 10.572993 9.570485 41 42 43 41 H 0.000000 42 H 6.641669 0.000000 43 H 7.199728 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248762 0.0642521 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8927228580 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8586057207 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000001 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2899. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2682 635. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1805. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2235 212. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001503 -0.000000200 -0.000000064 2 9 -0.000000353 -0.000002273 -0.000000147 3 9 -0.000001466 0.000000949 -0.000000146 4 8 0.000001382 0.000000525 0.000000189 5 1 0.000001557 0.000000721 0.000000180 6 7 0.000000382 0.000001843 0.000000217 7 7 0.000001060 0.000001202 0.000000174 8 7 0.000000540 0.000001656 0.000000045 9 7 0.000000214 -0.000000139 -0.000000042 10 7 -0.000001507 -0.000001392 -0.000000068 11 6 0.000001234 0.000001345 0.000000261 12 6 -0.000000292 0.000002060 -0.000000102 13 6 0.000000372 0.000001774 0.000000075 14 6 0.000000284 0.000000524 0.000000027 15 6 -0.000000276 0.000000394 -0.000000176 16 6 0.000000215 -0.000000894 0.000000015 17 6 -0.000000376 -0.000001773 0.000000074 18 6 -0.000001388 -0.000001129 -0.000000220 19 6 -0.000001421 -0.000000327 -0.000000139 20 6 -0.000001091 0.000000095 0.000000076 21 6 -0.000000024 0.000000623 0.000000105 22 6 0.000000445 0.000000158 0.000000092 23 6 0.000001347 -0.000000710 0.000000071 24 6 0.000000467 -0.000000361 -0.000000036 25 6 0.000000086 -0.000000668 -0.000000029 26 6 0.000000490 -0.000000948 0.000000034 27 6 0.000000148 -0.000000963 -0.000000038 28 6 -0.000000764 -0.000000961 0.000000067 29 6 -0.000001221 -0.000000873 0.000000050 30 6 -0.000000751 -0.000000462 -0.000000013 31 6 -0.000001001 -0.000001389 -0.000000529 32 1 0.000001532 0.000001057 0.000000158 33 1 -0.000000704 0.000002319 0.000000057 34 1 0.000000820 -0.000000850 -0.000000080 35 1 -0.000001952 -0.000001763 -0.000000158 36 1 -0.000000570 0.000001062 0.000000008 37 1 0.000001814 -0.000001016 0.000000078 38 1 0.000001206 -0.000001047 -0.000000017 39 1 0.000000503 -0.000001376 -0.000000091 40 1 -0.000001856 -0.000000675 -0.000000141 41 1 -0.000001149 -0.000000314 -0.000000080 42 1 -0.000000291 0.000002029 0.000000049 43 1 0.000000856 0.000002166 0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002319 RMS 0.000000917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000512 RMS 0.000000134 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= 2.82D-11 DEPred=-1.40D-11 R=-2.02D+00 Trust test=-2.02D+00 RLast= 7.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-4.59159804D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24739 0.75261 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001514 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 -0.00000 -0.00000 -0.00000 3.29316 R2 3.24035 0.00000 -0.00000 -0.00000 -0.00000 3.24035 R3 2.53644 0.00000 0.00000 -0.00000 0.00000 2.53644 R4 2.55232 -0.00000 -0.00000 0.00000 -0.00000 2.55232 R5 1.84796 -0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 -0.00000 -0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 0.00000 -0.00000 0.00000 -0.00000 2.55982 R8 2.49879 -0.00000 -0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 -0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 -0.00000 -0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 -0.00000 -0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 -0.00000 -0.00000 0.00000 -0.00000 2.45932 R14 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R15 2.19162 0.00000 0.00000 0.00000 0.00000 2.19162 R16 2.04127 -0.00000 -0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 -0.00000 -0.00000 0.00000 -0.00000 2.04008 R18 2.86814 0.00000 0.00000 -0.00000 0.00000 2.86814 R19 2.05309 0.00000 0.00000 -0.00000 0.00000 2.05309 R20 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R21 2.96607 0.00000 -0.00000 0.00000 -0.00000 2.96607 R22 2.77781 -0.00000 0.00000 -0.00000 0.00000 2.77781 R23 2.79750 -0.00000 0.00000 -0.00000 0.00000 2.79750 R24 2.77886 -0.00000 -0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 0.00000 0.00000 0.00000 0.00000 2.99257 R26 2.54414 -0.00000 -0.00000 0.00000 -0.00000 2.54414 R27 2.04474 -0.00000 -0.00000 0.00000 -0.00000 2.04474 R28 2.73954 0.00000 0.00000 -0.00000 0.00000 2.73954 R29 2.55020 0.00000 -0.00000 0.00000 -0.00000 2.55019 R30 2.05678 0.00000 0.00000 -0.00000 0.00000 2.05678 R31 2.52315 -0.00000 -0.00000 0.00000 -0.00000 2.52315 R32 2.79137 -0.00000 -0.00000 -0.00000 -0.00000 2.79137 R33 2.05064 -0.00000 -0.00000 0.00000 -0.00000 2.05064 R34 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04104 0.00000 -0.00000 0.00000 -0.00000 2.04104 R36 2.78902 0.00000 0.00000 0.00000 0.00000 2.78902 R37 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R38 2.64533 0.00000 0.00000 -0.00000 0.00000 2.64533 R39 2.61822 -0.00000 -0.00000 0.00000 -0.00000 2.61822 R40 2.04918 0.00000 -0.00000 0.00000 -0.00000 2.04918 R41 2.64485 -0.00000 -0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 -0.00000 0.00000 -0.00000 0.00000 2.04842 R43 2.64369 -0.00000 -0.00000 -0.00000 -0.00000 2.64369 R44 2.71270 -0.00000 -0.00000 -0.00000 -0.00000 2.71270 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04862 -0.00000 0.00000 -0.00000 0.00000 2.04862 R47 2.04723 0.00000 -0.00000 0.00000 -0.00000 2.04723 A1 1.55370 -0.00000 -0.00000 0.00000 -0.00000 1.55370 A2 1.86579 -0.00000 -0.00000 0.00000 -0.00000 1.86579 A3 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-0.00000 0.00000 -0.00000 0.02199 D91 0.00888 0.00000 0.00000 0.00000 0.00000 0.00888 D92 -3.12012 -0.00000 -0.00000 -0.00000 -0.00000 -3.12012 D93 3.13415 0.00000 -0.00000 -0.00000 -0.00000 3.13415 D94 -0.00644 -0.00000 -0.00000 -0.00000 -0.00000 -0.00644 D95 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D96 3.13567 -0.00000 0.00000 0.00000 0.00000 3.13567 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D99 3.12442 0.00000 0.00000 0.00000 0.00000 3.12443 D100 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 0.00000 -0.00000 -0.00000 -0.00000 -0.00138 D102 -3.13954 0.00000 -0.00000 -0.00000 -0.00000 -3.13954 D103 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D104 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14002 0.00000 -0.00000 0.00000 -0.00000 -3.14002 D107 3.14145 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00092 -0.00000 -0.00000 0.00000 -0.00000 0.00092 D110 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 -0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00163 0.00000 -0.00000 -0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.773371D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695296 5.257315 7.294694 2 9 0 -1.100808 8.022680 3.891013 3 9 0 3.912801 9.708380 3.997491 4 8 0 3.114897 5.640130 4.848029 5 1 0 3.295256 5.419606 3.912546 6 7 0 5.250484 7.453942 0.932548 7 7 0 4.383819 6.031069 2.448317 8 7 0 4.972026 7.081499 3.069415 9 7 0 2.056591 7.510310 8.469264 10 7 0 -0.504613 9.396276 15.391881 11 6 0 4.574676 6.304216 1.169915 12 6 0 5.477664 7.916547 2.150278 13 6 0 4.954540 7.172623 4.519306 14 6 0 3.552133 6.930091 5.046568 15 6 0 2.440558 8.033170 4.940791 16 6 0 1.079876 7.561381 4.598057 17 6 0 0.133647 8.438827 4.214296 18 6 0 0.374082 9.858624 4.381644 19 6 0 1.662516 10.257978 4.341419 20 6 0 2.679087 9.399449 4.452143 21 6 0 3.098856 7.552769 6.298600 22 6 0 2.318453 6.883475 7.359223 23 6 0 1.041585 5.476939 8.864625 24 6 0 1.332574 6.725912 9.338972 25 6 0 0.939176 7.282747 10.647944 26 6 0 0.403088 6.470682 11.655033 27 6 0 0.027926 7.009340 12.875162 28 6 0 0.191213 8.379805 13.107598 29 6 0 0.732402 9.200522 12.112266 30 6 0 1.102054 8.651024 10.894656 31 6 0 -0.193614 8.942246 14.371014 32 1 0 4.213534 5.650015 0.389906 33 1 0 5.989142 8.831484 2.408612 34 1 0 0.850601 6.506702 4.674703 35 1 0 -0.454811 10.488596 4.698952 36 1 0 3.738302 8.328392 6.707348 37 1 0 0.478297 4.686882 9.339043 38 1 0 0.285242 5.404487 11.496230 39 1 0 -0.384967 6.373617 13.650003 40 1 0 0.859469 10.261562 12.294695 41 1 0 1.521746 9.280153 10.118962 42 1 0 5.338649 8.148589 4.802722 43 1 0 5.601551 6.395943 4.935115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201009 0.000000 3 F 5.966645 5.290482 0.000000 4 O 2.854468 4.936051 4.232106 0.000000 5 H 3.745015 5.108996 4.333838 0.977900 0.000000 6 N 7.611927 7.029573 4.033083 4.814731 4.103880 7 N 5.595911 6.010743 4.018011 2.742556 1.924272 8 N 5.649566 6.200013 2.980568 2.947871 2.506854 9 N 2.566346 5.584986 5.317309 4.210811 5.164205 10 N 9.356016 11.597938 12.224691 11.763601 12.729023 11 C 6.848339 6.524463 4.474550 4.012541 3.153010 12 C 6.916853 6.805712 3.011919 4.247659 3.755424 13 C 4.689761 6.146917 2.790622 2.416791 2.488865 14 C 3.361561 4.917207 2.991577 1.376442 1.906189 15 C 3.715057 3.693700 2.421496 2.487966 2.935730 16 C 3.599905 2.338396 3.604961 2.809805 3.156744 17 C 4.695702 1.342226 3.992590 4.137894 4.382067 18 C 5.603884 2.405558 3.562679 5.052254 5.334622 19 C 5.807714 3.582650 2.341822 4.867297 5.124413 20 C 5.119103 4.061769 1.350629 3.805146 4.063247 21 C 2.869024 4.863587 3.256419 2.400542 3.206588 22 C 1.742666 5.001761 4.671538 2.913129 3.869966 23 C 1.714717 5.983934 7.059600 4.523085 5.441085 24 C 2.543111 6.105998 6.639586 4.952188 5.916473 25 C 3.989784 7.096841 7.678194 6.408663 7.374821 26 C 4.706869 8.059182 9.024340 7.374214 8.331596 27 C 6.082051 9.111303 10.059330 8.708559 9.671152 28 C 6.767722 9.313555 9.930226 9.180100 10.146272 29 C 6.299606 8.505114 8.730545 8.433375 9.386104 30 C 4.982863 7.368747 7.522578 7.048313 8.000128 31 C 8.198841 10.559310 11.183004 10.608367 11.574142 32 H 7.360152 6.791872 5.438330 4.591510 3.647645 33 H 7.421967 7.288283 2.757657 4.939309 4.599973 34 H 3.023050 2.592365 4.481788 2.430643 2.781906 35 H 6.223114 2.674102 4.491862 6.022680 6.354219 36 H 3.735019 5.607334 3.046004 3.327529 4.058108 37 H 2.446598 6.580437 8.095890 5.294294 6.157841 38 H 4.434277 8.161826 9.376234 7.229181 8.159208 39 H 6.779644 9.923191 11.079821 9.500621 10.453337 40 H 7.123279 8.914995 8.858467 9.049719 9.981884 41 H 4.918317 6.873600 6.585813 6.600806 7.521221 42 H 5.276686 6.504897 2.261501 3.352535 3.523523 43 H 4.703501 6.975532 3.834481 2.600439 2.705158 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185732 6.622382 6.151586 0.000000 10 N 15.683306 14.239285 13.681920 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815107 15.415068 12 C 1.322301 2.200080 1.340816 7.197107 14.605386 13 C 3.609925 2.432666 1.452858 4.910632 12.367694 14 C 4.481515 2.872429 2.438884 3.779966 11.382651 15 C 4.929218 3.741269 3.288777 3.587609 10.943371 16 C 5.553510 4.228390 4.209022 3.992846 11.062733 17 C 6.158075 5.194222 5.153931 4.760736 11.236659 18 C 6.438793 5.870769 5.529508 5.005402 11.054916 19 C 5.688280 5.371786 4.760343 4.974342 11.293878 20 C 4.773325 4.274040 3.541525 4.482589 11.393587 21 C 5.782195 4.334902 3.762778 2.408299 9.953455 22 C 7.086916 5.395306 5.048080 1.301417 8.877357 23 C 9.194629 7.255797 7.183832 2.306760 7.768977 24 C 9.303118 7.567961 7.258058 1.376907 6.866135 25 C 10.630409 8.981433 8.587111 2.459074 5.390405 26 C 11.808290 10.040074 9.744800 3.736846 4.831879 27 C 13.042194 11.342395 10.981895 4.876310 3.509264 28 C 13.216856 11.692510 11.194057 5.074426 2.595252 29 C 12.183993 10.806025 10.209693 4.228683 3.510613 30 C 10.857535 9.432645 8.869864 2.845153 4.833406 31 C 14.575514 13.098799 12.564727 6.476459 1.159755 32 H 2.150321 2.100299 3.131170 8.566745 16.166466 33 H 2.149884 3.228152 2.129233 7.344519 14.527667 34 H 5.853201 4.203172 4.460212 4.106133 11.182314 35 H 7.479661 6.953219 6.611677 5.421492 10.748691 36 H 6.033214 4.881980 4.038734 2.569389 9.724393 37 H 10.054827 8.033806 8.076882 3.349518 7.731840 38 H 11.850961 9.952672 9.787213 4.090806 5.633324 39 H 13.952027 12.179344 11.880544 5.838950 3.490690 40 H 12.500485 11.281368 10.589227 4.861729 3.493136 41 H 10.081108 8.808337 8.150744 2.477884 5.650070 42 H 3.933008 3.307388 2.068199 4.962140 12.158566 43 H 4.154895 2.792878 2.084976 5.128232 12.475223 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057801 3.615144 1.517752 0.000000 15 C 4.665109 4.126085 2.690408 1.569576 0.000000 16 C 5.054330 5.045622 3.894914 2.590703 1.480374 17 C 5.792025 5.752518 4.993727 3.828186 2.452385 18 C 6.371343 5.898916 5.311699 4.372464 2.813406 19 C 5.845626 4.983849 4.515361 3.891365 2.431947 20 C 4.893541 3.915305 3.184486 2.685755 1.470507 21 C 5.480906 4.795793 2.598838 1.469956 1.583599 22 C 6.613139 6.179074 3.885574 2.621547 2.680582 23 C 8.507389 8.409099 6.088378 4.795003 4.887526 24 C 8.799008 8.383121 6.045442 4.836617 4.720228 25 C 10.198402 9.654528 7.327719 6.190906 5.948855 26 C 11.285723 10.871164 8.492763 7.334804 7.188442 27 C 12.577080 12.064237 9.701470 8.585639 8.356032 28 C 12.885305 12.174730 9.894712 8.853116 8.477998 29 C 11.953522 11.108884 8.921427 7.939132 7.463951 30 C 10.589485 9.805589 7.594235 6.569979 6.133665 31 C 14.281624 13.511545 11.255718 10.248155 9.833331 32 H 1.080193 3.135937 4.463112 4.874479 5.434466 33 H 3.149947 1.079563 2.877022 4.063634 4.431893 34 H 5.117936 5.456198 4.160518 2.759677 2.220106 35 H 7.433632 6.950212 6.347365 5.370233 3.804047 36 H 5.954828 4.895088 2.757275 2.179012 2.211791 37 H 9.280665 9.332885 7.031750 5.736357 5.864532 38 H 11.217912 10.982647 8.579401 7.389059 7.384386 39 H 13.429649 12.999798 10.607468 9.477843 9.305272 40 H 12.378371 11.390172 9.314924 8.419292 7.845093 41 H 9.912720 9.000480 6.897964 5.947642 5.404872 42 H 4.145196 2.666202 1.086450 2.176198 2.903673 43 H 3.903795 3.175359 1.093047 2.120813 3.559834 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770734 2.379687 1.349505 0.000000 20 C 2.440750 2.731049 2.351352 1.335196 0.000000 21 C 2.639735 3.731204 4.051676 3.634802 2.644964 22 C 3.101236 4.133166 4.636600 4.574348 3.861514 23 C 4.748680 5.587727 6.304112 6.610845 6.126784 24 C 4.820595 5.534782 5.942027 6.128612 5.730793 25 C 6.057934 6.586139 6.798601 7.010526 6.774633 26 C 7.172766 7.701348 8.023788 8.331789 8.101819 27 C 8.361927 8.778680 8.965383 9.276330 9.148143 28 C 8.594872 8.893685 8.852266 9.085052 9.063448 29 C 7.698756 7.957174 7.766852 7.897429 7.906114 30 C 6.390224 6.753522 6.663900 6.770623 6.674814 31 C 9.951846 10.174451 10.047364 10.284412 10.336607 32 H 5.584055 6.248912 6.956131 6.584487 5.737121 33 H 5.523379 6.140154 6.039600 4.948769 3.931293 34 H 1.082030 2.111659 3.398284 3.852578 3.429414 35 H 3.306665 2.186946 1.088400 2.159651 3.326932 36 H 3.479173 4.384181 4.366748 3.691858 2.712020 37 H 5.576880 6.360732 7.164745 7.577316 7.136774 38 H 7.271068 7.890296 8.394317 8.754689 8.444488 39 H 9.246311 9.672984 9.930957 10.292239 10.156018 40 H 8.159521 8.315169 7.938156 7.993716 8.096905 41 H 5.799122 6.123703 5.879505 5.861396 5.785024 42 H 4.303934 5.246192 5.267680 4.263364 2.959870 43 H 4.681602 5.881405 6.294674 5.548313 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540011 1.475884 0.000000 26 C 6.093394 4.721547 3.030113 2.508630 1.400381 27 C 7.278537 5.973939 4.411368 3.779826 2.421907 28 C 7.449889 6.309356 5.210814 4.270903 2.795154 29 C 6.489523 5.520479 4.950539 3.764978 2.421746 30 C 5.130021 4.135595 3.768222 2.485830 1.399849 31 C 8.828073 7.727499 6.622265 5.706385 4.230650 32 H 6.306793 7.326945 9.050529 9.462730 10.891032 33 H 5.012072 6.463531 8.798374 8.610862 9.787100 34 H 2.964110 3.082725 4.318835 4.694226 6.024093 35 H 4.879192 5.269244 6.686459 6.235569 6.900085 36 H 1.085153 2.128073 4.478494 3.909081 4.945379 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288633 4.841094 2.739097 2.738034 2.162194 39 H 8.220131 6.866029 5.073355 4.653928 3.404737 40 H 6.950221 6.156216 5.889920 4.632596 3.404626 41 H 4.479543 3.740986 4.033405 2.677372 2.146821 42 H 2.758500 4.154250 6.488569 6.216929 7.366930 43 H 3.075844 4.110075 6.089245 6.142231 7.427016 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920406 13.238154 13.615084 12.733346 11.359452 33 H 11.057743 12.182158 12.177368 11.042210 9.794342 34 H 6.994753 8.256935 8.663546 7.911256 6.584008 35 H 8.078780 8.898801 8.693082 7.617469 6.647349 36 H 6.249346 7.317699 7.317629 6.245733 4.958573 37 H 2.924279 4.254502 5.284137 5.303610 4.303884 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406543 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871012 3.393065 2.145382 1.083350 42 H 8.609837 9.729643 9.773460 8.703649 7.437260 43 H 8.496287 9.720386 9.999847 9.115139 7.800448 31 32 33 34 35 31 C 0.000000 32 H 15.024417 0.000000 33 H 13.466172 4.165298 0.000000 34 H 10.051901 5.513866 6.078189 0.000000 35 H 9.798377 7.985813 7.036776 4.190486 0.000000 36 H 8.635308 6.878199 4.878372 3.973540 5.126631 37 H 6.624222 9.745085 9.776400 5.020600 7.487391 38 H 4.583604 11.783132 11.263374 6.933091 8.520495 39 H 2.674758 14.053469 13.154438 9.060925 9.851865 40 H 2.675944 13.200004 11.229127 8.494900 7.711950 41 H 4.597454 10.727449 8.922355 6.146741 5.894372 42 H 11.080976 5.194392 2.573179 4.780665 6.249047 43 H 11.362384 4.810606 3.530624 4.759371 7.313351 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588341 2.281597 0.000000 39 H 8.308005 4.708999 2.455022 0.000000 40 H 6.575962 6.321251 4.955649 4.301348 0.000000 41 H 4.178287 4.774432 4.294951 4.954973 2.477011 42 H 2.494201 7.495641 8.824402 10.685723 8.980944 43 H 3.216654 6.968730 8.502609 10.572992 9.570463 41 42 43 41 H 0.000000 42 H 6.641656 0.000000 43 H 7.199705 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248759 0.0642520 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8925245571 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8584074321 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1224 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2681. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2254 2163. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001528 -0.000000281 0.000000088 2 9 -0.000000175 -0.000002270 -0.000000122 3 9 -0.000001321 0.000001015 -0.000000057 4 8 0.000001338 0.000000492 0.000000122 5 1 0.000001529 0.000000629 0.000000132 6 7 0.000000312 0.000001793 0.000000162 7 7 0.000001169 0.000001267 0.000000153 8 7 0.000000445 0.000001736 0.000000069 9 7 -0.000000008 0.000000010 -0.000000003 10 7 -0.000001463 -0.000001396 -0.000000141 11 6 0.000001032 0.000001317 0.000000121 12 6 -0.000000072 0.000001991 0.000000097 13 6 0.000000401 0.000001735 0.000000071 14 6 0.000000489 0.000000820 0.000000054 15 6 -0.000000254 0.000000110 -0.000000017 16 6 0.000000091 -0.000000813 -0.000000042 17 6 -0.000000515 -0.000001496 -0.000000088 18 6 -0.000001450 -0.000001299 -0.000000158 19 6 -0.000001599 -0.000000424 -0.000000146 20 6 -0.000001084 0.000000289 -0.000000030 21 6 0.000000022 0.000000595 0.000000074 22 6 0.000000448 0.000000100 0.000000030 23 6 0.000001325 -0.000000636 0.000000043 24 6 0.000000495 -0.000000480 0.000000004 25 6 0.000000084 -0.000000646 -0.000000034 26 6 0.000000569 -0.000000959 -0.000000002 27 6 0.000000184 -0.000001131 -0.000000039 28 6 -0.000000730 -0.000001039 -0.000000069 29 6 -0.000001230 -0.000000739 -0.000000099 30 6 -0.000000823 -0.000000520 -0.000000073 31 6 -0.000001117 -0.000001263 -0.000000196 32 1 0.000001491 0.000001066 0.000000142 33 1 -0.000000683 0.000002310 0.000000064 34 1 0.000000790 -0.000000953 0.000000005 35 1 -0.000001857 -0.000001802 -0.000000193 36 1 -0.000000465 0.000001033 0.000000015 37 1 0.000001834 -0.000001001 0.000000064 38 1 0.000001292 -0.000001049 0.000000028 39 1 0.000000590 -0.000001396 -0.000000038 40 1 -0.000001934 -0.000000632 -0.000000159 41 1 -0.000001221 -0.000000288 -0.000000092 42 1 -0.000000304 0.000002019 0.000000090 43 1 0.000000846 0.000002186 0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002310 RMS 0.000000916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000017 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= -5.37D-11 DEPred=-5.77D-11 R= 9.29D-01 Trust test= 9.29D-01 RLast= 5.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-4.39347713D-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= 1.99651171D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000550 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 0.00000 -0.00000 -0.00000 3.29316 R2 3.24035 -0.00000 0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 -0.00000 0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 -0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 -0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 0.00000 0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 -0.00000 0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 -0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 -0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R14 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R15 2.19162 0.00000 0.00000 0.00000 0.00000 2.19162 R16 2.04127 0.00000 0.00000 0.00000 0.00000 2.04127 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 0.00000 0.00000 0.00000 0.00000 2.86814 R19 2.05309 0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R21 2.96607 0.00000 0.00000 -0.00000 -0.00000 2.96607 R22 2.77781 -0.00000 0.00000 0.00000 0.00000 2.77781 R23 2.79750 0.00000 0.00000 0.00000 0.00000 2.79750 R24 2.77886 0.00000 0.00000 0.00000 0.00000 2.77886 R25 2.99257 0.00000 0.00000 0.00000 0.00000 2.99257 R26 2.54414 -0.00000 0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 -0.00000 0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R29 2.55019 0.00000 0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R31 2.52315 -0.00000 0.00000 -0.00000 -0.00000 2.52315 R32 2.79137 -0.00000 0.00000 -0.00000 -0.00000 2.79137 R33 2.05064 0.00000 0.00000 0.00000 0.00000 2.05064 R34 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R35 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R36 2.78902 -0.00000 0.00000 0.00000 0.00000 2.78902 R37 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R38 2.64533 0.00000 0.00000 0.00000 0.00000 2.64533 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R41 2.64485 -0.00000 0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R44 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 R47 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.55370 -0.00000 0.00000 -0.00000 -0.00000 1.55370 A2 1.86579 -0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79392 0.00000 0.00000 0.00000 0.00000 1.79392 A4 1.79324 -0.00000 0.00000 -0.00000 -0.00000 1.79324 A5 1.90961 0.00000 0.00000 0.00000 0.00000 1.90961 A6 2.09550 -0.00000 0.00000 0.00000 0.00000 2.09550 A7 2.27783 0.00000 0.00000 -0.00000 -0.00000 2.27783 A8 1.94999 -0.00000 0.00000 -0.00000 -0.00000 1.94999 A9 2.00108 -0.00000 0.00000 -0.00000 -0.00000 2.00108 A10 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A11 2.12379 0.00000 0.00000 -0.00000 -0.00000 2.12379 A12 1.92690 -0.00000 0.00000 -0.00000 -0.00000 1.92690 A13 2.21214 0.00000 0.00000 -0.00000 -0.00000 2.21214 A14 2.14415 0.00000 0.00000 0.00000 0.00000 2.14415 A15 1.92600 0.00000 0.00000 0.00000 0.00000 1.92601 A16 1.88853 0.00000 0.00000 -0.00000 -0.00000 1.88853 A17 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A18 1.96016 -0.00000 0.00000 -0.00000 -0.00000 1.96016 A19 1.87680 -0.00000 0.00000 0.00000 0.00000 1.87680 A20 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A21 1.97487 0.00000 0.00000 0.00000 0.00000 1.97487 A22 2.00859 -0.00000 0.00000 0.00000 0.00000 2.00860 A23 2.00633 -0.00000 0.00000 -0.00000 -0.00000 2.00633 A24 2.11608 0.00000 0.00000 0.00000 0.00000 2.11608 A25 2.10962 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2.09610 A44 2.19267 -0.00000 0.00000 -0.00000 -0.00000 2.19267 A45 2.02851 -0.00000 0.00000 0.00000 0.00000 2.02851 A46 2.13351 -0.00000 0.00000 -0.00000 -0.00000 2.13351 A47 1.92954 0.00000 0.00000 0.00000 0.00000 1.92954 A48 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A49 1.99225 0.00000 0.00000 0.00000 0.00000 1.99225 A50 2.19586 -0.00000 0.00000 -0.00000 -0.00000 2.19586 A51 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A52 1.93209 0.00000 0.00000 0.00000 0.00000 1.93209 A53 2.10284 -0.00000 0.00000 0.00000 0.00000 2.10284 A54 2.24820 -0.00000 0.00000 -0.00000 -0.00000 2.24820 A55 1.99670 0.00000 0.00000 0.00000 0.00000 1.99670 A56 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A57 2.20879 -0.00000 0.00000 -0.00000 -0.00000 2.20879 A58 2.11891 -0.00000 0.00000 -0.00000 -0.00000 2.11891 A59 2.08757 0.00000 0.00000 0.00000 0.00000 2.08757 A60 2.07671 -0.00000 0.00000 -0.00000 -0.00000 2.07671 A61 2.10775 0.00000 0.00000 0.00000 0.00000 2.10775 A62 2.10186 -0.00000 0.00000 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D59 -0.22249 0.00000 0.00000 0.00000 0.00000 -0.22249 D60 -2.56454 -0.00000 0.00000 0.00000 0.00000 -2.56454 D61 2.28300 0.00000 0.00000 0.00000 0.00000 2.28300 D62 -0.05905 0.00000 0.00000 -0.00000 -0.00000 -0.05905 D63 3.13257 0.00000 0.00000 0.00000 0.00000 3.13257 D64 -0.20337 0.00000 0.00000 0.00000 0.00000 -0.20337 D65 -0.02615 -0.00000 0.00000 -0.00000 -0.00000 -0.02615 D66 2.92110 0.00000 0.00000 0.00000 0.00000 2.92110 D67 -2.83580 0.00000 0.00000 0.00000 0.00000 -2.83580 D68 0.48865 0.00000 0.00000 0.00000 0.00000 0.48865 D69 0.49639 -0.00000 0.00000 0.00000 0.00000 0.49639 D70 -2.46235 -0.00000 0.00000 0.00000 0.00000 -2.46235 D71 -0.26150 -0.00000 0.00000 -0.00000 -0.00000 -0.26150 D72 2.68491 -0.00000 0.00000 -0.00000 -0.00000 2.68490 D73 2.76703 -0.00000 0.00000 -0.00000 -0.00000 2.76702 D74 -0.25585 0.00000 0.00000 -0.00000 -0.00000 -0.25585 D75 -0.07125 -0.00000 0.00000 -0.00000 -0.00000 -0.07126 D76 3.05464 -0.00000 0.00000 -0.00000 -0.00000 3.05464 D77 1.26041 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0.00000 0.00000 -0.00693 D96 3.13567 -0.00000 0.00000 0.00000 0.00000 3.13567 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D99 3.12443 -0.00000 0.00000 -0.00000 -0.00000 3.12443 D100 -0.01088 -0.00000 0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D104 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D105 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00092 -0.00000 0.00000 0.00000 0.00000 0.00092 D110 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D111 -3.13895 -0.00000 0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 0.00000 -0.00000 -0.00000 0.00163 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 0.000005 0.000004 NO Predicted change in Energy=-1.094773D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695294 5.257318 7.294691 2 9 0 -1.100814 8.022684 3.891023 3 9 0 3.912795 9.708380 3.997478 4 8 0 3.114897 5.640132 4.848028 5 1 0 3.295258 5.419607 3.912546 6 7 0 5.250493 7.453933 0.932548 7 7 0 4.383826 6.031064 2.448319 8 7 0 4.972028 7.081498 3.069415 9 7 0 2.056589 7.510312 8.469262 10 7 0 -0.504609 9.396272 15.391883 11 6 0 4.574686 6.304207 1.169917 12 6 0 5.477668 7.916544 2.150276 13 6 0 4.954539 7.172626 4.519306 14 6 0 3.552131 6.930093 5.046566 15 6 0 2.440557 8.033171 4.940788 16 6 0 1.079873 7.561383 4.598058 17 6 0 0.133643 8.438829 4.214302 18 6 0 0.374079 9.858626 4.381653 19 6 0 1.662513 10.257979 4.341422 20 6 0 2.679084 9.399450 4.452140 21 6 0 3.098855 7.552772 6.298598 22 6 0 2.318452 6.883478 7.359220 23 6 0 1.041583 5.476941 8.864622 24 6 0 1.332572 6.725913 9.338970 25 6 0 0.939175 7.282748 10.647942 26 6 0 0.403087 6.470682 11.655031 27 6 0 0.027926 7.009339 12.875161 28 6 0 0.191214 8.379803 13.107599 29 6 0 0.732403 9.200521 12.112267 30 6 0 1.102054 8.651024 10.894656 31 6 0 -0.193611 8.942243 14.371015 32 1 0 4.213548 5.650002 0.389909 33 1 0 5.989143 8.831482 2.408609 34 1 0 0.850599 6.506704 4.674702 35 1 0 -0.454813 10.488598 4.698966 36 1 0 3.738300 8.328395 6.707346 37 1 0 0.478295 4.686884 9.339040 38 1 0 0.285240 5.404487 11.496227 39 1 0 -0.384967 6.373615 13.650001 40 1 0 0.859470 10.261561 12.294697 41 1 0 1.521746 9.280154 10.118963 42 1 0 5.338646 8.148594 4.802720 43 1 0 5.601551 6.395949 4.935119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201002 0.000000 3 F 5.966647 5.290480 0.000000 4 O 2.854467 4.936054 4.232105 0.000000 5 H 3.745014 5.109004 4.333837 0.977900 0.000000 6 N 7.611927 7.029591 4.033083 4.814731 4.103879 7 N 5.595910 6.010759 4.018011 2.742555 1.924271 8 N 5.649565 6.200023 2.980568 2.947870 2.506853 9 N 2.566346 5.584979 5.317316 4.210810 5.164204 10 N 9.356015 11.597930 12.224702 11.763600 12.729023 11 C 6.848338 6.524484 4.474550 4.012541 3.153010 12 C 6.916852 6.805725 3.011919 4.247658 3.755423 13 C 4.689760 6.146921 2.790624 2.416791 2.488865 14 C 3.361561 4.917208 2.991578 1.376442 1.906189 15 C 3.715056 3.693701 2.421496 2.487966 2.935731 16 C 3.599902 2.338396 3.604960 2.809806 3.156749 17 C 4.695696 1.342226 3.992589 4.137897 4.382074 18 C 5.603878 2.405558 3.562679 5.052256 5.334627 19 C 5.807710 3.582650 2.341822 4.867297 5.124416 20 C 5.119102 4.061769 1.350629 3.805146 4.063249 21 C 2.869023 4.863584 3.256424 2.400542 3.206588 22 C 1.742666 5.001756 4.671543 2.913129 3.869965 23 C 1.714717 5.983925 7.059604 4.523083 5.441083 24 C 2.543111 6.105989 6.639592 4.952187 5.916472 25 C 3.989784 7.096832 7.678201 6.408662 7.374821 26 C 4.706869 8.059172 9.024347 7.374212 8.331595 27 C 6.082050 9.111293 10.059338 8.708558 9.671151 28 C 6.767722 9.313546 9.930235 9.180099 10.146272 29 C 6.299606 8.505106 8.730556 8.433375 9.386104 30 C 4.982863 7.368739 7.522588 7.048313 8.000129 31 C 8.198841 10.559301 11.183014 10.608367 11.574141 32 H 7.360151 6.791897 5.438331 4.591510 3.647645 33 H 7.421967 7.288292 2.757657 4.939309 4.599972 34 H 3.023048 2.592366 4.481786 2.430645 2.781909 35 H 6.223106 2.674102 4.491863 6.022680 6.354224 36 H 3.735019 5.607331 3.046012 3.327530 4.058108 37 H 2.446598 6.580428 8.095893 5.294293 6.157840 38 H 4.434277 8.161815 9.376240 7.229179 8.159206 39 H 6.779644 9.923181 11.079829 9.500620 10.453335 40 H 7.123279 8.914988 8.858478 9.049720 9.981885 41 H 4.918317 6.873594 6.585823 6.600806 7.521222 42 H 5.276686 6.504897 2.261503 3.352535 3.523523 43 H 4.703500 6.975535 3.834483 2.600441 2.705159 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185735 6.622383 6.151586 0.000000 10 N 15.683311 14.239286 13.681921 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815110 15.415071 12 C 1.322300 2.200080 1.340816 7.197109 14.605389 13 C 3.609925 2.432666 1.452858 4.910631 12.367693 14 C 4.481516 2.872430 2.438885 3.779966 11.382652 15 C 4.929224 3.741274 3.288779 3.587609 10.943374 16 C 5.553519 4.228398 4.209027 3.992844 11.062733 17 C 6.158091 5.194235 5.153939 4.760730 11.236653 18 C 6.438811 5.870782 5.529516 5.005395 11.054910 19 C 5.688295 5.371796 4.760350 4.974338 11.293877 20 C 4.773333 4.274046 3.541529 4.482590 11.393590 21 C 5.782197 4.334904 3.762778 2.408299 9.953456 22 C 7.086918 5.395306 5.048080 1.301417 8.877357 23 C 9.194630 7.255796 7.183831 2.306760 7.768977 24 C 9.303120 7.567960 7.258058 1.376907 6.866135 25 C 10.630412 8.981433 8.587111 2.459074 5.390405 26 C 11.808292 10.040073 9.744800 3.736846 4.831879 27 C 13.042196 11.342394 10.981895 4.876310 3.509264 28 C 13.216860 11.692510 11.194057 5.074427 2.595252 29 C 12.183998 10.806027 10.209694 4.228683 3.510613 30 C 10.857540 9.432647 8.869866 2.845153 4.833406 31 C 14.575518 13.098800 12.564727 6.476459 1.159755 32 H 2.150321 2.100299 3.131170 8.566748 16.166471 33 H 2.149884 3.228152 2.129233 7.344521 14.527670 34 H 5.853206 4.203178 4.460215 4.106133 11.182315 35 H 7.479680 6.953233 6.611685 5.421482 10.748680 36 H 6.033217 4.881981 4.038735 2.569389 9.724393 37 H 10.054826 8.033804 8.076881 3.349518 7.731839 38 H 11.850961 9.952670 9.787212 4.090806 5.633324 39 H 13.952029 12.179343 11.880543 5.838950 3.490690 40 H 12.500491 11.281371 10.589228 4.861729 3.493136 41 H 10.081114 8.808340 8.150746 2.477885 5.650070 42 H 3.933008 3.307388 2.068199 4.962140 12.158565 43 H 4.154894 2.792878 2.084976 5.128228 12.475217 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057803 3.615145 1.517752 0.000000 15 C 4.665115 4.126088 2.690407 1.569576 0.000000 16 C 5.054341 5.045628 3.894916 2.590704 1.480374 17 C 5.792043 5.752529 4.993730 3.828187 2.452385 18 C 6.371362 5.898928 5.311701 4.372463 2.813406 19 C 5.845641 4.983859 4.515361 3.891364 2.431947 20 C 4.893550 3.915311 3.184487 2.685755 1.470507 21 C 5.480909 4.795795 2.598837 1.469956 1.583599 22 C 6.613141 6.179075 3.885573 2.621547 2.680582 23 C 8.507389 8.409099 6.088377 4.795003 4.887526 24 C 8.799009 8.383122 6.045441 4.836616 4.720228 25 C 10.198404 9.654529 7.327718 6.190906 5.948856 26 C 11.285724 10.871165 8.492762 7.334803 7.188443 27 C 12.577082 12.064239 9.701468 8.585639 8.356033 28 C 12.885308 12.174733 9.894711 8.853116 8.478000 29 C 11.953526 11.108888 8.921426 7.939133 7.463953 30 C 10.589489 9.805592 7.594234 6.569980 6.133667 31 C 14.281628 13.511548 11.255717 10.248155 9.833333 32 H 1.080193 3.135937 4.463112 4.874481 5.434473 33 H 3.149947 1.079563 2.877022 4.063635 4.431895 34 H 5.117944 5.456202 4.160520 2.759678 2.220106 35 H 7.433652 6.950224 6.347365 5.370232 3.804046 36 H 5.954830 4.895090 2.757274 2.179013 2.211792 37 H 9.280664 9.332885 7.031750 5.736356 5.864531 38 H 11.217911 10.982647 8.579399 7.389058 7.384385 39 H 13.429649 12.999799 10.607466 9.477843 9.305273 40 H 12.378377 11.390176 9.314924 8.419293 7.845096 41 H 9.912726 9.000484 6.897963 5.947643 5.404875 42 H 4.145196 2.666201 1.086451 2.176198 2.903671 43 H 3.903794 3.175358 1.093047 2.120813 3.559833 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770733 2.379687 1.349505 0.000000 20 C 2.440750 2.731049 2.351353 1.335196 0.000000 21 C 2.639734 3.731202 4.051672 3.634799 2.644964 22 C 3.101234 4.133161 4.636594 4.574344 3.861514 23 C 4.748677 5.587719 6.304105 6.610841 6.126784 24 C 4.820593 5.534775 5.942019 6.128608 5.730794 25 C 6.057932 6.586132 6.798593 7.010522 6.774635 26 C 7.172764 7.701341 8.023780 8.331785 8.101820 27 C 8.361925 8.778673 8.965375 9.276327 9.148145 28 C 8.594872 8.893679 8.852259 9.085050 9.063451 29 C 7.698756 7.957169 7.766846 7.897427 7.906117 30 C 6.390224 6.753516 6.663893 6.770620 6.674817 31 C 9.951846 10.174446 10.047358 10.284411 10.336610 32 H 5.584068 6.248933 6.956153 6.584504 5.737131 33 H 5.523384 6.140162 6.039609 4.948776 3.931297 34 H 1.082030 2.111659 3.398284 3.852577 3.429413 35 H 3.306665 2.186946 1.088400 2.159651 3.326932 36 H 3.479172 4.384178 4.366743 3.691854 2.712021 37 H 5.576876 6.360724 7.164737 7.577312 7.136774 38 H 7.271065 7.890288 8.394309 8.754685 8.444489 39 H 9.246309 9.672977 9.930949 10.292235 10.156020 40 H 8.159522 8.315164 7.938150 7.993715 8.096909 41 H 5.799122 6.123698 5.879498 5.861394 5.785028 42 H 4.303934 5.246192 5.267678 4.263362 2.959868 43 H 4.681604 5.881407 6.294674 5.548313 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367337 0.000000 25 C 4.863530 3.588525 2.540011 1.475884 0.000000 26 C 6.093394 4.721547 3.030112 2.508630 1.400381 27 C 7.278538 5.973939 4.411368 3.779826 2.421907 28 C 7.449889 6.309357 5.210814 4.270903 2.795154 29 C 6.489524 5.520479 4.950539 3.764978 2.421746 30 C 5.130022 4.135595 3.768222 2.485830 1.399849 31 C 8.828074 7.727499 6.622265 5.706385 4.230650 32 H 6.306796 7.326947 9.050529 9.462732 10.891034 33 H 5.012073 6.463532 8.798375 8.610864 9.787102 34 H 2.964111 3.082725 4.318833 4.694225 6.024093 35 H 4.879186 5.269236 6.686449 6.235558 6.900072 36 H 1.085153 2.128073 4.478494 3.909081 4.945379 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288633 4.841093 2.739097 2.738034 2.162194 39 H 8.220131 6.866029 5.073355 4.653928 3.404737 40 H 6.950222 6.156216 5.889920 4.632596 3.404626 41 H 4.479544 3.740986 4.033405 2.677372 2.146821 42 H 2.758499 4.154249 6.488569 6.216929 7.366930 43 H 3.075841 4.110072 6.089243 6.142227 7.427012 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920407 13.238155 13.615088 12.733351 11.359456 33 H 11.057744 12.182160 12.177371 11.042213 9.794345 34 H 6.994752 8.256935 8.663547 7.911258 6.584009 35 H 8.078767 8.898789 8.693071 7.617457 6.647337 36 H 6.249346 7.317699 7.317629 6.245733 4.958573 37 H 2.924279 4.254501 5.284136 5.303609 4.303884 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406543 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871012 3.393065 2.145382 1.083350 42 H 8.609837 9.729643 9.773460 8.703649 7.437260 43 H 8.496283 9.720381 9.999842 9.115134 7.800444 31 32 33 34 35 31 C 0.000000 32 H 15.024421 0.000000 33 H 13.466175 4.165298 0.000000 34 H 10.051902 5.513875 6.078191 0.000000 35 H 9.798366 7.985837 7.036785 4.190486 0.000000 36 H 8.635309 6.878202 4.878374 3.973540 5.126624 37 H 6.624222 9.745084 9.776401 5.020598 7.487380 38 H 4.583604 11.783131 11.263375 6.933089 8.520483 39 H 2.674757 14.053470 13.154440 9.060924 9.851852 40 H 2.675944 13.200011 11.229132 8.494902 7.711940 41 H 4.597454 10.727455 8.922359 6.146743 5.894361 42 H 11.080976 5.194392 2.573179 4.780665 6.249044 43 H 11.362379 4.810605 3.530623 4.759373 7.313350 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588341 2.281596 0.000000 39 H 8.308005 4.708999 2.455022 0.000000 40 H 6.575962 6.321251 4.955649 4.301348 0.000000 41 H 4.178287 4.774432 4.294951 4.954973 2.477011 42 H 2.494201 7.495641 8.824402 10.685723 8.980944 43 H 3.216650 6.968728 8.502605 10.572988 9.570458 41 42 43 41 H 0.000000 42 H 6.641656 0.000000 43 H 7.199700 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248758 0.0642520 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8923809680 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8582638506 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3048. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2248 2165. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3048. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3340 361. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001491 -0.000000313 0.000000134 2 9 -0.000000107 -0.000002271 -0.000000126 3 9 -0.000001234 0.000001053 0.000000043 4 8 0.000001342 0.000000562 0.000000080 5 1 0.000001522 0.000000605 0.000000127 6 7 0.000000236 0.000001815 0.000000064 7 7 0.000001190 0.000001284 0.000000135 8 7 0.000000515 0.000001694 0.000000126 9 7 -0.000000003 0.000000034 0.000000038 10 7 -0.000001481 -0.000001376 -0.000000145 11 6 0.000000966 0.000001362 0.000000107 12 6 -0.000000024 0.000001926 0.000000136 13 6 0.000000347 0.000001742 0.000000099 14 6 0.000000555 0.000000815 0.000000097 15 6 -0.000000188 0.000000089 0.000000054 16 6 0.000000033 -0.000000806 -0.000000024 17 6 -0.000000532 -0.000001381 -0.000000157 18 6 -0.000001349 -0.000001303 -0.000000168 19 6 -0.000001742 -0.000000520 -0.000000112 20 6 -0.000001203 0.000000304 -0.000000133 21 6 0.000000071 0.000000612 0.000000015 22 6 0.000000448 0.000000099 -0.000000010 23 6 0.000001344 -0.000000639 0.000000044 24 6 0.000000461 -0.000000501 0.000000025 25 6 0.000000089 -0.000000645 -0.000000037 26 6 0.000000587 -0.000000969 -0.000000013 27 6 0.000000185 -0.000001117 -0.000000033 28 6 -0.000000729 -0.000001028 -0.000000078 29 6 -0.000001244 -0.000000729 -0.000000070 30 6 -0.000000828 -0.000000546 -0.000000080 31 6 -0.000001106 -0.000001282 -0.000000201 32 1 0.000001465 0.000001091 0.000000144 33 1 -0.000000667 0.000002330 0.000000078 34 1 0.000000780 -0.000000995 0.000000022 35 1 -0.000001824 -0.000001826 -0.000000243 36 1 -0.000000478 0.000001029 0.000000025 37 1 0.000001844 -0.000001000 0.000000062 38 1 0.000001286 -0.000001038 0.000000030 39 1 0.000000577 -0.000001394 -0.000000042 40 1 -0.000001929 -0.000000643 -0.000000161 41 1 -0.000001206 -0.000000285 -0.000000095 42 1 -0.000000304 0.000001992 0.000000086 43 1 0.000000847 0.000002172 0.000000155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002330 RMS 0.000000915 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 0.000000043 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= 2.64D-11 DEPred=-1.09D-12 R=-2.41D+01 Trust test=-2.41D+01 RLast= 2.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-3.58586444D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99651172D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002542 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24034 0.00000 0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 -0.00000 0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 0.00000 0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 0.00000 0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 0.00000 0.00000 0.00000 0.00000 2.55982 R8 2.49879 0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 0.00000 0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 0.00000 0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 0.00000 0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 0.00000 0.00000 0.00000 0.00000 2.19162 R16 2.04127 0.00000 0.00000 0.00000 0.00000 2.04127 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 -0.00000 0.00000 0.00000 0.00000 2.86814 R19 2.05309 -0.00000 0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 -0.00000 0.00000 0.00001 0.00001 2.96607 R22 2.77781 0.00000 0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 0.00000 0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 0.00000 0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 0.00000 0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R27 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R28 2.73954 -0.00000 0.00000 -0.00000 -0.00000 2.73954 R29 2.55019 -0.00000 0.00000 0.00000 0.00000 2.55020 R30 2.05678 -0.00000 0.00000 0.00000 0.00000 2.05678 R31 2.52315 -0.00000 0.00000 0.00000 0.00000 2.52316 R32 2.79137 0.00000 0.00000 0.00000 0.00000 2.79137 R33 2.05064 0.00000 0.00000 0.00000 0.00000 2.05064 R34 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R35 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R36 2.78902 -0.00000 0.00000 0.00000 0.00000 2.78902 R37 2.64634 -0.00000 0.00000 0.00000 0.00000 2.64634 R38 2.64533 -0.00000 0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 -0.00000 0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R44 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 R45 2.61927 -0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.55370 0.00000 0.00000 -0.00000 -0.00000 1.55370 A2 1.86579 0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79392 -0.00000 0.00000 -0.00000 -0.00000 1.79392 A4 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A5 1.90961 -0.00000 0.00000 -0.00000 -0.00000 1.90961 A6 2.09550 0.00000 0.00000 -0.00000 -0.00000 2.09550 A7 2.27783 -0.00000 0.00000 0.00000 0.00000 2.27783 A8 1.94999 0.00000 0.00000 0.00000 0.00000 1.94999 A9 2.00108 -0.00000 0.00000 -0.00000 -0.00000 2.00108 A10 2.15832 0.00000 0.00000 -0.00000 -0.00000 2.15832 A11 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A12 1.92690 0.00000 0.00000 0.00000 0.00000 1.92690 A13 2.21214 -0.00000 0.00000 0.00000 0.00000 2.21214 A14 2.14415 -0.00000 0.00000 -0.00000 -0.00000 2.14415 A15 1.92601 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A16 1.88853 0.00000 0.00000 0.00000 0.00000 1.88853 A17 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A18 1.96016 0.00000 0.00000 0.00000 0.00000 1.96016 A19 1.87680 0.00000 0.00000 -0.00000 -0.00000 1.87680 A20 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A21 1.97487 -0.00000 0.00000 -0.00000 -0.00000 1.97486 A22 2.00860 -0.00000 0.00000 -0.00000 -0.00000 2.00859 A23 2.00633 0.00000 0.00000 0.00000 0.00000 2.00633 A24 2.11608 -0.00000 0.00000 -0.00000 -0.00000 2.11608 A25 2.10962 0.00000 0.00000 0.00001 0.00001 2.10963 A26 2.02926 -0.00000 0.00000 -0.00001 -0.00001 2.02925 A27 2.16578 0.00000 0.00000 -0.00000 -0.00000 2.16578 A28 1.94794 -0.00000 0.00000 0.00000 0.00000 1.94794 A29 2.07592 0.00000 0.00000 0.00001 0.00001 2.07592 A30 2.09364 -0.00000 0.00000 0.00000 0.00000 2.09364 A31 2.09936 -0.00000 0.00000 0.00000 0.00000 2.09936 A32 2.08174 -0.00000 0.00000 0.00000 0.00000 2.08174 A33 2.10196 0.00000 0.00000 -0.00000 -0.00000 2.10196 A34 2.10946 -0.00000 0.00000 -0.00000 -0.00000 2.10946 A35 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A36 2.08154 0.00000 0.00000 0.00000 0.00000 2.08154 A37 2.03166 0.00000 0.00000 0.00000 0.00000 2.03167 A38 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06486 A39 2.17064 0.00000 0.00000 -0.00000 -0.00000 2.17064 A40 2.13431 0.00000 0.00000 -0.00000 -0.00000 2.13430 A41 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 A42 2.11820 0.00000 0.00000 -0.00000 -0.00000 2.11820 A43 2.09610 -0.00000 0.00000 0.00000 0.00000 2.09611 A44 2.19267 0.00000 0.00000 0.00000 0.00000 2.19267 A45 2.02851 0.00000 0.00000 -0.00000 -0.00000 2.02851 A46 2.13351 0.00000 0.00000 0.00000 0.00000 2.13351 A47 1.92954 0.00000 0.00000 -0.00000 -0.00000 1.92954 A48 1.94413 -0.00000 0.00000 -0.00000 -0.00000 1.94413 A49 1.99225 -0.00000 0.00000 -0.00000 -0.00000 1.99225 A50 2.19586 0.00000 0.00000 0.00000 0.00000 2.19586 A51 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A52 1.93209 0.00000 0.00000 0.00000 0.00000 1.93209 A53 2.10284 -0.00000 0.00000 -0.00000 -0.00000 2.10284 A54 2.24820 -0.00000 0.00000 0.00000 0.00000 2.24820 A55 1.99670 -0.00000 0.00000 -0.00000 -0.00000 1.99670 A56 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A57 2.20879 0.00000 0.00000 0.00000 0.00000 2.20879 A58 2.11891 0.00000 0.00000 0.00000 0.00000 2.11891 A59 2.08757 -0.00000 0.00000 -0.00000 -0.00000 2.08757 A60 2.07671 -0.00000 0.00000 -0.00000 -0.00000 2.07671 A61 2.10775 -0.00000 0.00000 -0.00000 -0.00000 2.10775 A62 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A63 2.07351 0.00000 0.00000 -0.00000 -0.00000 2.07351 A64 2.08904 0.00000 0.00000 0.00000 0.00000 2.08904 A65 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A66 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A67 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A68 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A69 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A70 2.08932 0.00000 0.00000 -0.00000 -0.00000 2.08932 A71 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A72 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A73 2.10749 0.00000 0.00000 0.00000 0.00000 2.10749 A74 2.07889 -0.00000 0.00000 -0.00000 -0.00000 2.07889 A75 2.09681 -0.00000 0.00000 -0.00000 -0.00000 2.09681 A76 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 A77 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00773 0.00000 0.00000 -0.00000 -0.00000 0.00773 D2 3.13443 0.00000 0.00000 -0.00000 -0.00000 3.13443 D3 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D4 3.12197 -0.00000 0.00000 0.00000 0.00000 3.12197 D5 -0.84940 0.00000 0.00000 -0.00001 -0.00001 -0.84941 D6 1.68805 -0.00000 0.00000 -0.00001 -0.00001 1.68804 D7 2.91111 -0.00000 0.00000 -0.00002 -0.00002 2.91109 D8 -0.00816 -0.00000 0.00000 -0.00000 -0.00000 -0.00816 D9 3.13412 -0.00000 0.00000 -0.00000 -0.00000 3.13411 D10 0.00732 -0.00000 0.00000 0.00000 0.00000 0.00732 D11 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13051 D12 -0.00058 -0.00000 0.00000 0.00000 0.00000 -0.00058 D13 3.11970 -0.00000 0.00000 -0.00001 -0.00001 3.11970 D14 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.13673 0.00000 0.00000 0.00000 0.00000 -3.13673 D16 -0.00450 0.00000 0.00000 -0.00000 -0.00000 -0.00450 D17 3.13351 -0.00000 0.00000 -0.00000 -0.00000 3.13350 D18 -3.12184 0.00000 0.00000 0.00001 0.00001 -3.12183 D19 0.01617 0.00000 0.00000 0.00001 0.00001 0.01618 D20 -0.84256 0.00000 0.00000 0.00001 0.00001 -0.84255 D21 -2.99357 0.00000 0.00000 0.00001 0.00001 -2.99356 D22 1.21627 0.00000 0.00000 0.00001 0.00001 1.21627 D23 2.27260 -0.00000 0.00000 0.00000 0.00000 2.27260 D24 0.12159 0.00000 0.00000 -0.00000 -0.00000 0.12159 D25 -1.95176 -0.00000 0.00000 -0.00000 -0.00000 -1.95176 D26 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D27 -3.13207 -0.00000 0.00000 0.00000 0.00000 -3.13207 D28 -0.00259 0.00000 0.00000 -0.00000 -0.00000 -0.00259 D29 -3.13471 0.00000 0.00000 -0.00000 -0.00000 -3.13471 D30 1.17088 0.00000 0.00000 0.00001 0.00001 1.17089 D31 -1.32503 0.00000 0.00000 0.00002 0.00002 -1.32501 D32 -2.63034 0.00000 0.00000 0.00002 0.00002 -2.63032 D33 -3.00356 -0.00000 0.00000 0.00001 0.00001 -3.00355 D34 0.78372 0.00000 0.00000 0.00002 0.00002 0.78374 D35 -0.52159 0.00000 0.00000 0.00002 0.00002 -0.52157 D36 -0.90515 0.00000 0.00000 0.00001 0.00001 -0.90514 D37 2.88213 0.00000 0.00000 0.00002 0.00002 2.88215 D38 1.57682 0.00000 0.00000 0.00002 0.00002 1.57683 D39 -0.03496 -0.00000 0.00000 -0.00001 -0.00001 -0.03497 D40 -2.58470 0.00000 0.00000 0.00000 0.00000 -2.58470 D41 2.44943 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-0.00001 -0.00001 -0.22250 D60 -2.56454 -0.00000 0.00000 -0.00001 -0.00001 -2.56455 D61 2.28300 -0.00000 0.00000 0.00000 0.00000 2.28300 D62 -0.05905 -0.00000 0.00000 0.00000 0.00000 -0.05904 D63 3.13257 -0.00000 0.00000 -0.00001 -0.00001 3.13256 D64 -0.20337 -0.00000 0.00000 -0.00001 -0.00001 -0.20338 D65 -0.02615 -0.00000 0.00000 -0.00000 -0.00000 -0.02615 D66 2.92110 0.00000 0.00000 -0.00000 -0.00000 2.92110 D67 -2.83580 0.00000 0.00000 -0.00001 -0.00001 -2.83581 D68 0.48865 -0.00000 0.00000 -0.00001 -0.00001 0.48864 D69 0.49639 -0.00000 0.00000 -0.00000 -0.00000 0.49638 D70 -2.46235 -0.00000 0.00000 -0.00000 -0.00000 -2.46235 D71 -0.26150 0.00000 0.00000 0.00000 0.00000 -0.26149 D72 2.68490 0.00000 0.00000 0.00000 0.00000 2.68491 D73 2.76702 -0.00000 0.00000 0.00002 0.00002 2.76704 D74 -0.25585 -0.00000 0.00000 0.00001 0.00001 -0.25584 D75 -0.07126 0.00000 0.00000 -0.00001 -0.00001 -0.07126 D76 3.05464 0.00000 0.00000 -0.00001 -0.00001 3.05463 D77 1.26041 0.00000 0.00000 -0.00000 -0.00000 1.26041 D78 -1.89688 0.00000 0.00000 -0.00000 -0.00000 -1.89688 D79 -2.68651 -0.00000 0.00000 -0.00000 -0.00000 -2.68652 D80 0.43938 -0.00000 0.00000 -0.00000 -0.00000 0.43938 D81 0.00837 -0.00000 0.00000 0.00000 0.00000 0.00837 D82 3.13965 -0.00000 0.00000 0.00000 0.00000 3.13965 D83 -3.12118 0.00000 0.00000 -0.00000 -0.00000 -3.12118 D84 0.01011 -0.00000 0.00000 -0.00000 -0.00000 0.01010 D85 -2.95281 -0.00000 0.00000 -0.00001 -0.00001 -2.95282 D86 0.18930 -0.00000 0.00000 -0.00001 -0.00001 0.18930 D87 0.19952 -0.00000 0.00000 -0.00001 -0.00001 0.19951 D88 -2.94155 -0.00000 0.00000 -0.00001 -0.00001 -2.94156 D89 -3.13219 0.00000 0.00000 0.00000 0.00000 -3.13219 D90 0.02199 0.00000 0.00000 -0.00000 -0.00000 0.02199 D91 0.00888 0.00000 0.00000 0.00000 0.00000 0.00888 D92 -3.12012 -0.00000 0.00000 -0.00000 -0.00000 -3.12012 D93 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D94 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D95 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D96 3.13567 -0.00000 0.00000 -0.00000 -0.00000 3.13567 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D99 3.12443 0.00000 0.00000 0.00000 0.00000 3.12443 D100 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D104 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D110 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 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 0.000025 0.000004 NO Predicted change in Energy=-1.726321D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695289 5.257314 7.294700 2 9 0 -1.100790 8.022655 3.890957 3 9 0 3.912816 9.708380 3.997529 4 8 0 3.114900 5.640127 4.848036 5 1 0 3.295253 5.419607 3.912552 6 7 0 5.250468 7.453967 0.932556 7 7 0 4.383802 6.031086 2.448318 8 7 0 4.972022 7.081506 3.069421 9 7 0 2.056589 7.510308 8.469270 10 7 0 -0.504601 9.396278 15.391890 11 6 0 4.574652 6.304244 1.169917 12 6 0 5.477660 7.916559 2.150288 13 6 0 4.954542 7.172619 4.519313 14 6 0 3.552135 6.930087 5.046577 15 6 0 2.440558 8.033167 4.940795 16 6 0 1.079882 7.561372 4.598048 17 6 0 0.133659 8.438810 4.214256 18 6 0 0.374086 9.858609 4.381591 19 6 0 1.662519 10.257970 4.341389 20 6 0 2.679090 9.399444 4.452145 21 6 0 3.098854 7.552767 6.298605 22 6 0 2.318450 6.883473 7.359228 23 6 0 1.041580 5.476939 8.864631 24 6 0 1.332572 6.725911 9.338978 25 6 0 0.939177 7.282747 10.647951 26 6 0 0.403082 6.470684 11.655038 27 6 0 0.027923 7.009343 12.875168 28 6 0 0.191220 8.379805 13.107607 29 6 0 0.732416 9.200520 12.112276 30 6 0 1.102064 8.651022 10.894666 31 6 0 -0.193603 8.942248 14.371023 32 1 0 4.213499 5.650053 0.389904 33 1 0 5.989146 8.831490 2.408628 34 1 0 0.850607 6.506694 4.674705 35 1 0 -0.454818 10.488583 4.698871 36 1 0 3.738298 8.328391 6.707354 37 1 0 0.478292 4.686883 9.339049 38 1 0 0.285228 5.404490 11.496234 39 1 0 -0.384975 6.373621 13.650007 40 1 0 0.859490 10.261559 12.294707 41 1 0 1.521762 9.280150 10.118974 42 1 0 5.338656 8.148581 4.802736 43 1 0 5.601550 6.395933 4.935114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201022 0.000000 3 F 5.966636 5.290489 0.000000 4 O 2.854470 4.936039 4.232105 0.000000 5 H 3.745016 5.108964 4.333841 0.977900 0.000000 6 N 7.611928 7.029510 4.033082 4.814733 4.103884 7 N 5.595913 6.010682 4.018006 2.742556 1.924273 8 N 5.649569 6.199977 2.980565 2.947872 2.506857 9 N 2.566346 5.585023 5.317289 4.210811 5.164204 10 N 9.356016 11.598006 12.224666 11.763601 12.729022 11 C 6.848340 6.524388 4.474545 4.012542 3.153013 12 C 6.916855 6.805673 3.011919 4.247661 3.755428 13 C 4.689764 6.146904 2.790616 2.416790 2.488865 14 C 3.361563 4.917202 2.991572 1.376441 1.906188 15 C 3.715057 3.693700 2.421494 2.487967 2.935725 16 C 3.599908 2.338395 3.604966 2.809799 3.156727 17 C 4.695714 1.342226 3.992595 4.137886 4.382041 18 C 5.603900 2.405557 3.562680 5.052250 5.334600 19 C 5.807725 3.582652 2.341821 4.867297 5.124400 20 C 5.119104 4.061769 1.350629 3.805145 4.063241 21 C 2.869024 4.863596 3.256402 2.400541 3.206586 22 C 1.742667 5.001784 4.671523 2.913130 3.869965 23 C 1.714717 5.983966 7.059587 4.523087 5.441086 24 C 2.543111 6.106040 6.639568 4.952189 5.916473 25 C 3.989784 7.096893 7.678173 6.408664 7.374821 26 C 4.706869 8.059231 9.024320 7.374215 8.331597 27 C 6.082051 9.111358 10.059308 8.708560 9.671153 28 C 6.767722 9.313618 9.930202 9.180101 10.146272 29 C 6.299606 8.505181 8.730521 8.433375 9.386103 30 C 4.982863 7.368809 7.522555 7.048313 8.000127 31 C 8.198841 10.559376 11.182979 10.608368 11.574141 32 H 7.360152 6.791780 5.438325 4.591510 3.647647 33 H 7.421970 7.288258 2.757660 4.939312 4.599977 34 H 3.023046 2.592364 4.481795 2.430638 2.781892 35 H 6.223139 2.674099 4.491862 6.022679 6.354199 36 H 3.735020 5.607347 3.045978 3.327529 4.058107 37 H 2.446597 6.580470 8.095877 5.294296 6.157843 38 H 4.434278 8.161867 9.376217 7.229183 8.159210 39 H 6.779644 9.923244 11.079800 9.500623 10.453338 40 H 7.123279 8.915066 8.858441 9.049719 9.981882 41 H 4.918317 6.873664 6.585789 6.600805 7.521219 42 H 5.276687 6.504895 2.261493 3.352534 3.523524 43 H 4.703507 6.975518 3.834474 2.600434 2.705153 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185725 6.622377 6.151584 0.000000 10 N 15.683295 14.239279 13.681916 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815100 15.415058 12 C 1.322301 2.200080 1.340816 7.197103 14.605377 13 C 3.609925 2.432666 1.452858 4.910633 12.367693 14 C 4.481512 2.872425 2.438883 3.779966 11.382650 15 C 4.929204 3.741252 3.288770 3.587610 10.943373 16 C 5.553481 4.228357 4.209005 3.992858 11.062752 17 C 6.158020 5.194169 5.153899 4.760768 11.236709 18 C 6.438730 5.870716 5.529476 5.005442 11.054978 19 C 5.688229 5.371745 4.760319 4.974368 11.293915 20 C 4.773298 4.274015 3.541511 4.482592 11.393591 21 C 5.782187 4.334895 3.762775 2.408299 9.953454 22 C 7.086911 5.395302 5.048080 1.301417 8.877357 23 C 9.194628 7.255798 7.183833 2.306760 7.768977 24 C 9.303113 7.567958 7.258057 1.376907 6.866135 25 C 10.630402 8.981430 8.587110 2.459074 5.390405 26 C 11.808286 10.040074 9.744801 3.736847 4.831879 27 C 13.042188 11.342393 10.981894 4.876310 3.509264 28 C 13.216847 11.692505 11.194053 5.074426 2.595252 29 C 12.183981 10.806018 10.209687 4.228682 3.510612 30 C 10.857524 9.432638 8.869860 2.845152 4.833405 31 C 14.575503 13.098794 12.564723 6.476458 1.159756 32 H 2.150321 2.100299 3.131170 8.566736 16.166455 33 H 2.149884 3.228152 2.129233 7.344515 14.527658 34 H 5.853185 4.203150 4.460202 4.106136 11.182323 35 H 7.479593 6.953165 6.611646 5.421549 10.748780 36 H 6.033205 4.881975 4.038732 2.569387 9.724389 37 H 10.054827 8.033808 8.076885 3.349518 7.731841 38 H 11.850960 9.952674 9.787216 4.090807 5.633324 39 H 13.952023 12.179344 11.880544 5.838950 3.490690 40 H 12.500470 11.281359 10.589219 4.861728 3.493136 41 H 10.081094 8.808328 8.150737 2.477882 5.650069 42 H 3.933009 3.307388 2.068200 4.962139 12.158560 43 H 4.154897 2.792880 2.084977 5.128240 12.475228 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057797 3.615143 1.517752 0.000000 15 C 4.665089 4.126077 2.690410 1.569579 0.000000 16 C 5.054292 5.045605 3.894909 2.590701 1.480373 17 C 5.791960 5.752483 4.993718 3.828183 2.452385 18 C 6.371273 5.898876 5.311694 4.372465 2.813407 19 C 5.845571 4.983817 4.515359 3.891368 2.431950 20 C 4.893511 3.915289 3.184486 2.685755 1.470507 21 C 5.480897 4.795790 2.598840 1.469955 1.583599 22 C 6.613133 6.179072 3.885576 2.621547 2.680582 23 C 8.507388 8.409099 6.088381 4.795004 4.887527 24 C 8.799003 8.383118 6.045443 4.836617 4.720229 25 C 10.198396 9.654523 7.327720 6.190906 5.948857 26 C 11.285720 10.871162 8.492766 7.334804 7.188443 27 C 12.577075 12.064234 9.701471 8.585639 8.356034 28 C 12.885297 12.174723 9.894712 8.853115 8.478001 29 C 11.953511 11.108875 8.921425 7.939131 7.463954 30 C 10.589475 9.805581 7.594233 6.569978 6.133668 31 C 14.281615 13.511537 11.255717 10.248153 9.833333 32 H 1.080193 3.135937 4.463113 4.874474 5.434442 33 H 3.149947 1.079563 2.877022 4.063635 4.431892 34 H 5.117913 5.456191 4.160515 2.759675 2.220105 35 H 7.433557 6.950171 6.347364 5.370239 3.804050 36 H 5.954819 4.895083 2.757278 2.179011 2.211790 37 H 9.280665 9.332887 7.031753 5.736358 5.864533 38 H 11.217911 10.982647 8.579405 7.389060 7.384386 39 H 13.429646 12.999796 10.607470 9.477843 9.305273 40 H 12.378357 11.390161 9.314921 8.419290 7.845096 41 H 9.912708 9.000470 6.897961 5.947640 5.404876 42 H 4.145197 2.666203 1.086450 2.176199 2.903679 43 H 3.903798 3.175359 1.093047 2.120813 3.559837 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449702 0.000000 19 C 2.770736 2.379689 1.349506 0.000000 20 C 2.440750 2.731049 2.351352 1.335196 0.000000 21 C 2.639737 3.731215 4.051693 3.634815 2.644964 22 C 3.101243 4.133187 4.636627 4.574366 3.861516 23 C 4.748689 5.587752 6.304143 6.610865 6.126786 24 C 4.820608 5.534816 5.942069 6.128638 5.730796 25 C 6.057949 6.586180 6.798652 7.010556 6.774637 26 C 7.172779 7.701386 8.023834 8.331817 8.101822 27 C 8.361942 8.778721 8.965434 9.276361 9.148147 28 C 8.594891 8.893733 8.852325 9.085087 9.063453 29 C 7.698777 7.957225 7.766916 7.897467 7.906119 30 C 6.390244 6.753570 6.663960 6.770660 6.674820 31 C 9.951865 10.174500 10.047425 10.284448 10.336611 32 H 5.584010 6.248834 6.956048 6.584423 5.737086 33 H 5.523371 6.140132 6.039575 4.948749 3.931286 34 H 1.082030 2.111658 3.398283 3.852580 3.429415 35 H 3.306665 2.186944 1.088400 2.159651 3.326931 36 H 3.479175 4.384193 4.366769 3.691873 2.712018 37 H 5.576889 6.360757 7.164775 7.577335 7.136776 38 H 7.271078 7.890327 8.394356 8.754713 8.444490 39 H 9.246325 9.673023 9.931005 10.292268 10.156021 40 H 8.159543 8.315223 7.938224 7.993757 8.096911 41 H 5.799144 6.123754 5.879569 5.861436 5.785031 42 H 4.303936 5.246193 5.267687 4.263373 2.959876 43 H 4.681596 5.881396 6.294673 5.548316 4.218426 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889206 2.423834 0.000000 24 C 3.612106 2.217249 1.367337 0.000000 25 C 4.863530 3.588525 2.540011 1.475884 0.000000 26 C 6.093395 4.721548 3.030113 2.508630 1.400381 27 C 7.278538 5.973939 4.411369 3.779826 2.421907 28 C 7.449888 6.309356 5.210815 4.270903 2.795154 29 C 6.489522 5.520478 4.950539 3.764978 2.421746 30 C 5.130020 4.135594 3.768222 2.485830 1.399849 31 C 8.828072 7.727498 6.622265 5.706385 4.230650 32 H 6.306783 7.326938 9.050527 9.462724 10.891024 33 H 5.012070 6.463530 8.798374 8.610860 9.787096 34 H 2.964107 3.082724 4.318836 4.694229 6.024099 35 H 4.879216 5.269281 6.686503 6.235628 6.900156 36 H 1.085153 2.128073 4.478494 3.909080 4.945377 37 H 4.932032 3.482942 1.080072 2.210753 2.943492 38 H 6.288635 4.841095 2.739097 2.738035 2.162194 39 H 8.220132 6.866030 5.073355 4.653928 3.404737 40 H 6.950219 6.156215 5.889921 4.632596 3.404626 41 H 4.479541 3.740984 4.033406 2.677372 2.146821 42 H 2.758502 4.154250 6.488568 6.216928 7.366928 43 H 3.075852 4.110082 6.089251 6.142238 7.427023 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454822 3.721374 32 H 11.920401 13.238147 13.615074 12.733333 11.359439 33 H 11.057740 12.182154 12.177361 11.042201 9.794334 34 H 6.994757 8.256940 8.663554 7.911267 6.584017 35 H 8.078847 8.898875 8.693167 7.617559 6.647434 36 H 6.249345 7.317698 7.317626 6.245728 4.958568 37 H 2.924279 4.254502 5.284138 5.303611 4.303885 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156611 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609836 9.729641 9.773456 8.703643 7.437255 43 H 8.496296 9.720394 9.999853 9.115144 7.800453 31 32 33 34 35 31 C 0.000000 32 H 15.024407 0.000000 33 H 13.466164 4.165298 0.000000 34 H 10.051909 5.513837 6.078187 0.000000 35 H 9.798465 7.985721 7.036749 4.190484 0.000000 36 H 8.635305 6.878189 4.878368 3.973537 5.126661 37 H 6.624223 9.745085 9.776401 5.020601 7.487434 38 H 4.583604 11.783131 11.263374 6.933092 8.520552 39 H 2.674758 14.053465 13.154435 9.060929 9.851935 40 H 2.675944 13.199989 11.229116 8.494912 7.712047 41 H 4.597454 10.727434 8.922346 6.146753 5.894462 42 H 11.080971 5.194392 2.573180 4.780666 6.249059 43 H 11.362390 4.810609 3.530623 4.759363 7.313357 36 37 38 39 40 36 H 0.000000 37 H 5.551039 0.000000 38 H 6.588343 2.281595 0.000000 39 H 8.308005 4.708999 2.455021 0.000000 40 H 6.575955 6.321253 4.955649 4.301348 0.000000 41 H 4.178280 4.774433 4.294951 4.954973 2.477011 42 H 2.494203 7.495641 8.824403 10.685722 8.980938 43 H 3.216666 6.968736 8.502619 10.573001 9.570466 41 42 43 41 H 0.000000 42 H 6.641650 0.000000 43 H 7.199707 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248760 0.0642519 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8926626580 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8585455190 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000018 -0.000007 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3054. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1874 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3054. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3162 489. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001646 -0.000000244 -0.000000093 2 9 -0.000000468 -0.000002308 -0.000000131 3 9 -0.000001572 0.000000979 -0.000000164 4 8 0.000001359 0.000000561 0.000000210 5 1 0.000001541 0.000000615 0.000000116 6 7 0.000000308 0.000001665 0.000000090 7 7 0.000001171 0.000001220 0.000000074 8 7 0.000000290 0.000001579 0.000000191 9 7 0.000000015 -0.000000180 -0.000000091 10 7 -0.000001421 -0.000001478 -0.000000282 11 6 0.000001192 0.000001356 0.000000243 12 6 -0.000000101 0.000002156 -0.000000012 13 6 0.000000258 0.000001741 0.000000253 14 6 0.000000333 0.000000978 -0.000000020 15 6 -0.000000376 0.000000137 -0.000000225 16 6 0.000000320 -0.000000775 -0.000000032 17 6 -0.000000211 -0.000001637 0.000000047 18 6 -0.000001558 -0.000001204 -0.000000086 19 6 -0.000001487 -0.000000258 -0.000000118 20 6 -0.000000878 -0.000000053 0.000000031 21 6 0.000000007 0.000000493 0.000000048 22 6 0.000000483 0.000000238 0.000000129 23 6 0.000001285 -0.000000724 0.000000121 24 6 0.000000560 -0.000000168 -0.000000007 25 6 0.000000072 -0.000000662 0.000000016 26 6 0.000000619 -0.000000928 -0.000000071 27 6 0.000000196 -0.000001406 -0.000000116 28 6 -0.000000677 -0.000001065 -0.000000244 29 6 -0.000001151 -0.000000638 -0.000000342 30 6 -0.000000827 -0.000000560 -0.000000111 31 6 -0.000001286 -0.000001017 0.000000343 32 1 0.000001571 0.000001050 0.000000176 33 1 -0.000000662 0.000002394 0.000000072 34 1 0.000000807 -0.000000833 -0.000000076 35 1 -0.000001861 -0.000001792 -0.000000091 36 1 -0.000000515 0.000001000 -0.000000000 37 1 0.000001784 -0.000001066 0.000000093 38 1 0.000001283 -0.000001046 0.000000040 39 1 0.000000563 -0.000001409 0.000000028 40 1 -0.000001948 -0.000000596 -0.000000123 41 1 -0.000001250 -0.000000302 -0.000000063 42 1 -0.000000309 0.000001984 0.000000042 43 1 0.000000897 0.000002204 0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002394 RMS 0.000000925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000679 RMS 0.000000115 Search for a local minimum. Step number 182 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= 1.14D-11 DEPred=-1.73D-11 R=-6.59D-01 Trust test=-6.59D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-2.51011845D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25373 0.74627 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001982 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 -0.00000 0.00000 -0.00000 3.29316 R2 3.24034 0.00000 0.00000 0.00000 0.00000 3.24034 R3 2.53644 0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 -0.00000 -0.00000 0.00000 -0.00000 2.55232 R5 1.84796 0.00000 0.00000 -0.00000 0.00000 1.84796 R6 2.60110 -0.00000 0.00000 -0.00000 0.00000 2.60110 R7 2.55982 -0.00000 -0.00000 0.00000 -0.00000 2.55982 R8 2.49879 -0.00000 -0.00000 0.00000 -0.00000 2.49879 R9 2.55997 -0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 -0.00000 -0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 -0.00000 0.00000 -0.00000 0.00000 2.45932 R14 2.60198 -0.00000 0.00000 -0.00000 0.00000 2.60198 R15 2.19162 -0.00000 -0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 -0.00000 -0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 -0.00000 -0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 -0.00000 0.00000 -0.00000 0.00000 2.05309 R20 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R21 2.96607 0.00000 -0.00000 0.00000 -0.00000 2.96607 R22 2.77781 -0.00000 0.00000 -0.00000 0.00000 2.77781 R23 2.79750 -0.00000 0.00000 -0.00000 0.00000 2.79750 R24 2.77886 -0.00000 0.00000 -0.00000 0.00000 2.77886 R25 2.99257 -0.00000 0.00000 0.00000 0.00000 2.99257 R26 2.54414 -0.00000 -0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 -0.00000 -0.00000 0.00000 -0.00000 2.04474 R28 2.73954 0.00000 0.00000 -0.00000 0.00000 2.73954 R29 2.55020 0.00000 -0.00000 0.00000 -0.00000 2.55020 R30 2.05678 0.00000 -0.00000 -0.00000 -0.00000 2.05678 R31 2.52316 0.00000 -0.00000 0.00000 -0.00000 2.52315 R32 2.79137 -0.00000 -0.00000 0.00000 -0.00000 2.79137 R33 2.05064 -0.00000 -0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R36 2.78902 -0.00000 -0.00000 -0.00000 -0.00000 2.78902 R37 2.64634 -0.00000 -0.00000 -0.00000 -0.00000 2.64634 R38 2.64533 -0.00000 0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 -0.00000 -0.00000 0.00000 -0.00000 2.61822 R40 2.04918 0.00000 0.00000 -0.00000 0.00000 2.04918 R41 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R42 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R43 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R44 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 R45 2.61928 0.00000 -0.00000 0.00000 -0.00000 2.61928 R46 2.04862 0.00000 0.00000 -0.00000 0.00000 2.04862 R47 2.04723 -0.00000 -0.00000 -0.00000 -0.00000 2.04723 A1 1.55370 -0.00000 0.00000 0.00000 0.00000 1.55370 A2 1.86579 -0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79392 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D109 0.00091 0.00000 0.00000 -0.00000 0.00000 0.00092 D110 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 0.00000 -0.00000 0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 -0.00000 -0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-6.267223D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695298 5.257314 7.294696 2 9 0 -1.100807 8.022678 3.891012 3 9 0 3.912802 9.708380 3.997495 4 8 0 3.114898 5.640130 4.848029 5 1 0 3.295257 5.419606 3.912547 6 7 0 5.250480 7.453945 0.932548 7 7 0 4.383818 6.031070 2.448317 8 7 0 4.972026 7.081500 3.069414 9 7 0 2.056592 7.510309 8.469264 10 7 0 -0.504616 9.396278 15.391879 11 6 0 4.574673 6.304218 1.169915 12 6 0 5.477661 7.916549 2.150277 13 6 0 4.954541 7.172622 4.519306 14 6 0 3.552134 6.930090 5.046569 15 6 0 2.440559 8.033169 4.940792 16 6 0 1.079877 7.561380 4.598058 17 6 0 0.133648 8.438825 4.214295 18 6 0 0.374082 9.858622 4.381643 19 6 0 1.662516 10.257977 4.341419 20 6 0 2.679087 9.399448 4.452144 21 6 0 3.098858 7.552768 6.298600 22 6 0 2.318455 6.883474 7.359223 23 6 0 1.041587 5.476938 8.864626 24 6 0 1.332575 6.725911 9.338973 25 6 0 0.939177 7.282747 10.647944 26 6 0 0.403085 6.470683 11.655032 27 6 0 0.027922 7.009342 12.875161 28 6 0 0.191212 8.379805 13.107598 29 6 0 0.732405 9.200522 12.112266 30 6 0 1.102057 8.651023 10.894657 31 6 0 -0.193616 8.942248 14.371013 32 1 0 4.213530 5.650018 0.389905 33 1 0 5.989139 8.831486 2.408612 34 1 0 0.850602 6.506701 4.674704 35 1 0 -0.454812 10.488595 4.698950 36 1 0 3.738304 8.328391 6.707349 37 1 0 0.478300 4.686881 9.339044 38 1 0 0.285236 5.404488 11.496229 39 1 0 -0.384974 6.373619 13.650001 40 1 0 0.859474 10.261561 12.294696 41 1 0 1.521752 9.280152 10.118964 42 1 0 5.338650 8.148589 4.802722 43 1 0 5.601552 6.395943 4.935114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201010 0.000000 3 F 5.966645 5.290483 0.000000 4 O 2.854468 4.936050 4.232106 0.000000 5 H 3.745015 5.108995 4.333839 0.977900 0.000000 6 N 7.611927 7.029567 4.033083 4.814731 4.103880 7 N 5.595912 6.010739 4.018012 2.742556 1.924272 8 N 5.649566 6.200011 2.980568 2.947871 2.506854 9 N 2.566346 5.584987 5.317307 4.210811 5.164205 10 N 9.356016 11.597938 12.224688 11.763601 12.729023 11 C 6.848339 6.524458 4.474550 4.012541 3.153010 12 C 6.916852 6.805708 3.011918 4.247658 3.755424 13 C 4.689761 6.146917 2.790622 2.416791 2.488865 14 C 3.361561 4.917207 2.991577 1.376442 1.906189 15 C 3.715057 3.693700 2.421496 2.487966 2.935730 16 C 3.599905 2.338395 3.604962 2.809804 3.156744 17 C 4.695703 1.342226 3.992590 4.137894 4.382066 18 C 5.603885 2.405558 3.562679 5.052254 5.334621 19 C 5.807715 3.582650 2.341822 4.867297 5.124413 20 C 5.119103 4.061769 1.350629 3.805146 4.063247 21 C 2.869024 4.863587 3.256417 2.400542 3.206588 22 C 1.742666 5.001763 4.671537 2.913129 3.869966 23 C 1.714717 5.983935 7.059599 4.523085 5.441085 24 C 2.543111 6.105999 6.639584 4.952188 5.916473 25 C 3.989784 7.096842 7.678191 6.408663 7.374821 26 C 4.706869 8.059180 9.024338 7.374214 8.331597 27 C 6.082051 9.111301 10.059327 8.708559 9.671153 28 C 6.767722 9.313555 9.930223 9.180100 10.146272 29 C 6.299606 8.505116 8.730542 8.433375 9.386104 30 C 4.982863 7.368750 7.522575 7.048313 8.000128 31 C 8.198841 10.559310 11.183001 10.608368 11.574142 32 H 7.360152 6.791866 5.438331 4.591509 3.647645 33 H 7.421967 7.288279 2.757656 4.939309 4.599973 34 H 3.023050 2.592365 4.481789 2.430643 2.781905 35 H 6.223116 2.674101 4.491862 6.022680 6.354219 36 H 3.735019 5.607335 3.046002 3.327529 4.058108 37 H 2.446598 6.580439 8.095888 5.294294 6.157841 38 H 4.434277 8.161823 9.376233 7.229182 8.159209 39 H 6.779644 9.923189 11.079819 9.500622 10.453337 40 H 7.123279 8.914998 8.858463 9.049719 9.981884 41 H 4.918317 6.873605 6.585810 6.600805 7.521220 42 H 5.276686 6.504896 2.261500 3.352535 3.523523 43 H 4.703501 6.975531 3.834481 2.600439 2.705157 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185731 6.622382 6.151586 0.000000 10 N 15.683305 14.239284 13.681920 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815107 15.415067 12 C 1.322301 2.200080 1.340816 7.197107 14.605385 13 C 3.609925 2.432666 1.452858 4.910632 12.367695 14 C 4.481514 2.872429 2.438884 3.779966 11.382651 15 C 4.929217 3.741269 3.288776 3.587608 10.943370 16 C 5.553507 4.228388 4.209021 3.992846 11.062732 17 C 6.158069 5.194219 5.153928 4.760737 11.236658 18 C 6.438787 5.870766 5.529506 5.005403 11.054916 19 C 5.688276 5.371784 4.760342 4.974342 11.293877 20 C 4.773322 4.274039 3.541524 4.482589 11.393585 21 C 5.782194 4.334902 3.762777 2.408299 9.953455 22 C 7.086915 5.395306 5.048080 1.301417 8.877357 23 C 9.194629 7.255797 7.183832 2.306760 7.768977 24 C 9.303117 7.567961 7.258058 1.376907 6.866135 25 C 10.630408 8.981433 8.587111 2.459074 5.390405 26 C 11.808290 10.040075 9.744801 3.736847 4.831879 27 C 13.042193 11.342395 10.981896 4.876310 3.509264 28 C 13.216855 11.692510 11.194057 5.074426 2.595252 29 C 12.183991 10.806025 10.209692 4.228682 3.510613 30 C 10.857533 9.432644 8.869864 2.845153 4.833406 31 C 14.575512 13.098799 12.564727 6.476459 1.159755 32 H 2.150321 2.100299 3.131170 8.566744 16.166465 33 H 2.149884 3.228152 2.129233 7.344518 14.527666 34 H 5.853198 4.203170 4.460211 4.106133 11.182312 35 H 7.479655 6.953217 6.611675 5.421495 10.748692 36 H 6.033213 4.881980 4.038734 2.569389 9.724393 37 H 10.054826 8.033806 8.076882 3.349518 7.731840 38 H 11.850961 9.952673 9.787214 4.090807 5.633325 39 H 13.952027 12.179345 11.880545 5.838950 3.490690 40 H 12.500482 11.281367 10.589225 4.861729 3.493136 41 H 10.081105 8.808336 8.150743 2.477883 5.650069 42 H 3.933008 3.307388 2.068199 4.962140 12.158566 43 H 4.154895 2.792878 2.084976 5.128233 12.475225 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057801 3.615143 1.517752 0.000000 15 C 4.665107 4.126083 2.690408 1.569577 0.000000 16 C 5.054327 5.045620 3.894914 2.590703 1.480374 17 C 5.792020 5.752514 4.993726 3.828186 2.452385 18 C 6.371338 5.898912 5.311699 4.372464 2.813406 19 C 5.845622 4.983846 4.515361 3.891365 2.431948 20 C 4.893539 3.915303 3.184486 2.685755 1.470507 21 C 5.480905 4.795793 2.598838 1.469956 1.583599 22 C 6.613138 6.179073 3.885574 2.621547 2.680582 23 C 8.507389 8.409098 6.088379 4.795003 4.887526 24 C 8.799007 8.383120 6.045442 4.836617 4.720227 25 C 10.198401 9.654527 7.327720 6.190906 5.948854 26 C 11.285723 10.871164 8.492765 7.334804 7.188441 27 C 12.577080 12.064237 9.701471 8.585640 8.356031 28 C 12.885304 12.174729 9.894713 8.853116 8.477997 29 C 11.953521 11.108883 8.921427 7.939132 7.463950 30 C 10.589484 9.805587 7.594235 6.569979 6.133665 31 C 14.281623 13.511544 11.255719 10.248155 9.833329 32 H 1.080193 3.135937 4.463112 4.874479 5.434464 33 H 3.149947 1.079563 2.877022 4.063634 4.431892 34 H 5.117934 5.456196 4.160518 2.759677 2.220106 35 H 7.433627 6.950208 6.347365 5.370234 3.804047 36 H 5.954827 4.895087 2.757275 2.179012 2.211791 37 H 9.280664 9.332885 7.031751 5.736357 5.864531 38 H 11.217912 10.982647 8.579403 7.389059 7.384385 39 H 13.429649 12.999799 10.607470 9.477844 9.305271 40 H 12.378369 11.390170 9.314924 8.419291 7.845092 41 H 9.912719 9.000478 6.897963 5.947641 5.404872 42 H 4.145196 2.666202 1.086450 2.176198 2.903673 43 H 3.903795 3.175359 1.093047 2.120813 3.559834 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770734 2.379688 1.349505 0.000000 20 C 2.440750 2.731049 2.351352 1.335196 0.000000 21 C 2.639735 3.731205 4.051677 3.634803 2.644964 22 C 3.101236 4.133167 4.636602 4.574349 3.861514 23 C 4.748680 5.587728 6.304114 6.610846 6.126784 24 C 4.820595 5.534783 5.942029 6.128613 5.730793 25 C 6.057933 6.586139 6.798602 7.010526 6.774633 26 C 7.172764 7.701347 8.023787 8.331789 8.101817 27 C 8.361925 8.778678 8.965382 9.276329 9.148142 28 C 8.594871 8.893685 8.852267 9.085051 9.063447 29 C 7.698756 7.957175 7.766854 7.897429 7.906112 30 C 6.390225 6.753523 6.663902 6.770624 6.674813 31 C 9.951845 10.174451 10.047364 10.284412 10.336605 32 H 5.584052 6.248907 6.956125 6.584483 5.737119 33 H 5.523377 6.140150 6.039596 4.948766 3.931291 34 H 1.082030 2.111659 3.398284 3.852578 3.429414 35 H 3.306665 2.186946 1.088400 2.159651 3.326932 36 H 3.479173 4.384182 4.366749 3.691859 2.712020 37 H 5.576880 6.360733 7.164747 7.577317 7.136774 38 H 7.271066 7.890294 8.394316 8.754688 8.444487 39 H 9.246309 9.672982 9.930955 10.292237 10.156017 40 H 8.159521 8.315171 7.938159 7.993716 8.096903 41 H 5.799124 6.123706 5.879509 5.861398 5.785024 42 H 4.303934 5.246192 5.267680 4.263365 2.959870 43 H 4.681602 5.881404 6.294674 5.548314 4.218425 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367337 0.000000 25 C 4.863530 3.588525 2.540011 1.475884 0.000000 26 C 6.093395 4.721547 3.030113 2.508630 1.400381 27 C 7.278538 5.973939 4.411368 3.779826 2.421907 28 C 7.449889 6.309356 5.210815 4.270903 2.795154 29 C 6.489523 5.520478 4.950539 3.764978 2.421746 30 C 5.130021 4.135595 3.768222 2.485830 1.399849 31 C 8.828073 7.727499 6.622265 5.706386 4.230650 32 H 6.306792 7.326945 9.050528 9.462730 10.891031 33 H 5.012071 6.463531 8.798374 8.610862 9.787099 34 H 2.964110 3.082725 4.318834 4.694225 6.024092 35 H 4.879193 5.269247 6.686461 6.235571 6.900087 36 H 1.085153 2.128073 4.478494 3.909081 4.945379 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288634 4.841094 2.739097 2.738034 2.162194 39 H 8.220132 6.866029 5.073355 4.653928 3.404737 40 H 6.950220 6.156215 5.889921 4.632596 3.404626 41 H 4.479542 3.740985 4.033405 2.677372 2.146821 42 H 2.758500 4.154250 6.488569 6.216930 7.366930 43 H 3.075844 4.110075 6.089246 6.142232 7.427018 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920405 13.238153 13.615083 12.733344 11.359450 33 H 11.057743 12.182158 12.177367 11.042208 9.794340 34 H 6.994751 8.256933 8.663545 7.911256 6.584008 35 H 8.078780 8.898801 8.693084 7.617472 6.647353 36 H 6.249346 7.317700 7.317629 6.245732 4.958572 37 H 2.924279 4.254502 5.284137 5.303610 4.303885 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406543 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871012 3.393065 2.145382 1.083350 42 H 8.609838 9.729645 9.773461 8.703648 7.437259 43 H 8.496290 9.720389 9.999849 9.115140 7.800449 31 32 33 34 35 31 C 0.000000 32 H 15.024416 0.000000 33 H 13.466171 4.165298 0.000000 34 H 10.051899 5.513863 6.078187 0.000000 35 H 9.798378 7.985807 7.036772 4.190486 0.000000 36 H 8.635309 6.878199 4.878371 3.973540 5.126633 37 H 6.624222 9.745084 9.776400 5.020600 7.487393 38 H 4.583604 11.783132 11.263375 6.933088 8.520494 39 H 2.674758 14.053468 13.154439 9.060922 9.851863 40 H 2.675944 13.200002 11.229125 8.494900 7.711955 41 H 4.597454 10.727447 8.922353 6.146742 5.894378 42 H 11.080976 5.194392 2.573179 4.780665 6.249048 43 H 11.362387 4.810606 3.530624 4.759370 7.313352 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588342 2.281596 0.000000 39 H 8.308006 4.708999 2.455022 0.000000 40 H 6.575961 6.321252 4.955649 4.301348 0.000000 41 H 4.178285 4.774432 4.294951 4.954973 2.477011 42 H 2.494201 7.495641 8.824404 10.685725 8.980943 43 H 3.216655 6.968731 8.502613 10.572996 9.570463 41 42 43 41 H 0.000000 42 H 6.641654 0.000000 43 H 7.199704 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248760 0.0642520 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8926104236 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8584932960 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000009 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2009. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3339 1232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2009. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2156 375. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001512 -0.000000269 0.000000080 2 9 -0.000000194 -0.000002270 -0.000000131 3 9 -0.000001275 0.000001035 -0.000000072 4 8 0.000001347 0.000000481 0.000000119 5 1 0.000001526 0.000000644 0.000000139 6 7 0.000000311 0.000001790 0.000000185 7 7 0.000001154 0.000001262 0.000000167 8 7 0.000000440 0.000001740 0.000000068 9 7 0.000000022 0.000000015 -0.000000020 10 7 -0.000001447 -0.000001417 -0.000000172 11 6 0.000001039 0.000001333 0.000000100 12 6 -0.000000065 0.000001985 0.000000088 13 6 0.000000441 0.000001727 0.000000041 14 6 0.000000494 0.000000792 0.000000055 15 6 -0.000000340 0.000000087 -0.000000007 16 6 0.000000112 -0.000000833 -0.000000020 17 6 -0.000000473 -0.000001484 -0.000000081 18 6 -0.000001482 -0.000001323 -0.000000161 19 6 -0.000001633 -0.000000361 -0.000000177 20 6 -0.000001058 0.000000248 0.000000013 21 6 0.000000007 0.000000592 0.000000091 22 6 0.000000433 0.000000104 0.000000040 23 6 0.000001318 -0.000000659 0.000000042 24 6 0.000000494 -0.000000482 -0.000000011 25 6 0.000000072 -0.000000661 -0.000000022 26 6 0.000000560 -0.000000959 0.000000010 27 6 0.000000183 -0.000001163 -0.000000063 28 6 -0.000000717 -0.000001046 -0.000000101 29 6 -0.000001217 -0.000000731 -0.000000106 30 6 -0.000000819 -0.000000502 -0.000000073 31 6 -0.000001145 -0.000001221 -0.000000116 32 1 0.000001485 0.000001068 0.000000144 33 1 -0.000000683 0.000002306 0.000000061 34 1 0.000000793 -0.000000927 0.000000014 35 1 -0.000001851 -0.000001801 -0.000000221 36 1 -0.000000451 0.000001043 0.000000014 37 1 0.000001839 -0.000000994 0.000000061 38 1 0.000001278 -0.000001043 0.000000024 39 1 0.000000575 -0.000001393 -0.000000035 40 1 -0.000001918 -0.000000629 -0.000000148 41 1 -0.000001207 -0.000000287 -0.000000091 42 1 -0.000000298 0.000002024 0.000000093 43 1 0.000000839 0.000002183 0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002306 RMS 0.000000915 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 0.000000026 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= -2.59D-11 DEPred=-6.27D-11 R= 4.14D-01 Trust test= 4.14D-01 RLast= 8.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-1.51797518D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.92439 0.07561 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001179 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 0.00000 -0.00000 -0.00000 3.29316 R2 3.24034 -0.00000 -0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 0.00000 -0.00000 0.00000 0.00000 2.53644 R4 2.55232 0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 -0.00000 -0.00000 0.00000 0.00000 1.84796 R6 2.60110 0.00000 -0.00000 0.00000 -0.00000 2.60110 R7 2.55982 0.00000 0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 -0.00000 0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 0.00000 -0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 -0.00000 -0.00000 0.00000 -0.00000 2.53378 R12 2.74550 -0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 -0.00000 -0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 0.00000 -0.00000 0.00000 0.00000 2.60198 R15 2.19162 -0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 0.00000 0.00000 0.00000 0.00000 2.04127 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 0.00000 0.00000 0.00000 0.00000 2.86814 R19 2.05309 0.00000 -0.00000 0.00000 0.00000 2.05309 R20 2.06556 -0.00000 -0.00000 0.00000 0.00000 2.06556 R21 2.96607 0.00000 0.00000 -0.00000 0.00000 2.96607 R22 2.77781 0.00000 -0.00000 0.00000 0.00000 2.77781 R23 2.79750 -0.00000 -0.00000 0.00000 -0.00000 2.79750 R24 2.77886 0.00000 -0.00000 0.00000 0.00000 2.77886 R25 2.99257 0.00000 -0.00000 0.00000 0.00000 2.99257 R26 2.54414 -0.00000 0.00000 -0.00000 0.00000 2.54414 R27 2.04474 -0.00000 0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 0.00000 -0.00000 0.00000 0.00000 2.73954 R29 2.55020 0.00000 0.00000 0.00000 0.00000 2.55020 R30 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R31 2.52315 0.00000 0.00000 0.00000 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-0.00186 D109 0.00092 -0.00000 -0.00000 -0.00000 -0.00000 0.00091 D110 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D111 -3.13895 -0.00000 -0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 0.00000 -0.00000 -0.00000 0.00163 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 0.000012 0.000004 NO Predicted change in Energy=-3.535605D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695285 5.257322 7.294690 2 9 0 -1.100809 8.022667 3.890997 3 9 0 3.912795 9.708381 3.997487 4 8 0 3.114900 5.640132 4.848033 5 1 0 3.295260 5.419607 3.912551 6 7 0 5.250491 7.453940 0.932553 7 7 0 4.383825 6.031069 2.448323 8 7 0 4.972029 7.081502 3.069420 9 7 0 2.056588 7.510313 8.469265 10 7 0 -0.504597 9.396268 15.391892 11 6 0 4.574684 6.304213 1.169921 12 6 0 5.477667 7.916548 2.150282 13 6 0 4.954539 7.172629 4.519311 14 6 0 3.552131 6.930095 5.046570 15 6 0 2.440554 8.033171 4.940787 16 6 0 1.079874 7.561377 4.598051 17 6 0 0.133644 8.438818 4.214282 18 6 0 0.374074 9.858617 4.381625 19 6 0 1.662507 10.257975 4.341404 20 6 0 2.679080 9.399449 4.452136 21 6 0 3.098850 7.552775 6.298599 22 6 0 2.318447 6.883481 7.359222 23 6 0 1.041577 5.476945 8.864622 24 6 0 1.332570 6.725915 9.338972 25 6 0 0.939176 7.282748 10.647946 26 6 0 0.403077 6.470684 11.655030 27 6 0 0.027918 7.009340 12.875161 28 6 0 0.191222 8.379801 13.107606 29 6 0 0.732422 9.200517 12.112278 30 6 0 1.102069 8.651022 10.894666 31 6 0 -0.193600 8.942240 14.371023 32 1 0 4.213545 5.650010 0.389913 33 1 0 5.989143 8.831487 2.408615 34 1 0 0.850601 6.506698 4.674700 35 1 0 -0.454823 10.488589 4.698926 36 1 0 3.738293 8.328400 6.707347 37 1 0 0.478288 4.686888 9.339039 38 1 0 0.285217 5.404491 11.496221 39 1 0 -0.384984 6.373618 13.649998 40 1 0 0.859501 10.261555 12.294713 41 1 0 1.521770 9.280151 10.118977 42 1 0 5.338645 8.148597 4.802725 43 1 0 5.601551 6.395952 4.935123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201000 0.000000 3 F 5.966643 5.290482 0.000000 4 O 2.854467 4.936050 4.232105 0.000000 5 H 3.745013 5.108994 4.333837 0.977900 0.000000 6 N 7.611926 7.029570 4.033082 4.814731 4.103879 7 N 5.595909 6.010739 4.018009 2.742555 1.924271 8 N 5.649566 6.200011 2.980567 2.947871 2.506854 9 N 2.566346 5.584998 5.317312 4.210810 5.164204 10 N 9.356016 11.597967 12.224698 11.763599 12.729023 11 C 6.848337 6.524459 4.474548 4.012541 3.153010 12 C 6.916852 6.805711 3.011919 4.247659 3.755424 13 C 4.689762 6.146917 2.790621 2.416791 2.488865 14 C 3.361561 4.917207 2.991576 1.376442 1.906188 15 C 3.715053 3.693700 2.421496 2.487967 2.935729 16 C 3.599897 2.338396 3.604961 2.809805 3.156743 17 C 4.695695 1.342226 3.992590 4.137894 4.382065 18 C 5.603879 2.405558 3.562679 5.052254 5.334620 19 C 5.807710 3.582651 2.341821 4.867297 5.124412 20 C 5.119100 4.061769 1.350629 3.805146 4.063246 21 C 2.869023 4.863588 3.256418 2.400542 3.206588 22 C 1.742666 5.001764 4.671538 2.913129 3.869965 23 C 1.714717 5.983934 7.059600 4.523083 5.441083 24 C 2.543111 6.106008 6.639588 4.952187 5.916472 25 C 3.989784 7.096857 7.678197 6.408662 7.374820 26 C 4.706868 8.059189 9.024343 7.374212 8.331594 27 C 6.082050 9.111316 10.059334 8.708557 9.671151 28 C 6.767722 9.313580 9.930232 9.180099 10.146272 29 C 6.299607 8.505148 8.730552 8.433374 9.386104 30 C 4.982863 7.368778 7.522584 7.048312 8.000128 31 C 8.198841 10.559337 11.183010 10.608366 11.574141 32 H 7.360149 6.791867 5.438329 4.591509 3.647645 33 H 7.421968 7.288283 2.757658 4.939310 4.599973 34 H 3.023041 2.592365 4.481788 2.430643 2.781905 35 H 6.223110 2.674101 4.491862 6.022680 6.354218 36 H 3.735020 5.607335 3.046004 3.327529 4.058108 37 H 2.446597 6.580436 8.095889 5.294292 6.157839 38 H 4.434277 8.161823 9.376236 7.229179 8.159206 39 H 6.779644 9.923199 11.079825 9.500619 10.453334 40 H 7.123279 8.915037 8.858475 9.049719 9.981885 41 H 4.918318 6.873640 6.585820 6.600806 7.521222 42 H 5.276688 6.504897 2.261500 3.352535 3.523523 43 H 4.703504 6.975531 3.834480 2.600439 2.705158 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185733 6.622381 6.151585 0.000000 10 N 15.683309 14.239284 13.681919 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815107 15.415069 12 C 1.322300 2.200080 1.340816 7.197108 14.605386 13 C 3.609925 2.432666 1.452858 4.910630 12.367690 14 C 4.481515 2.872429 2.438884 3.779966 11.382651 15 C 4.929219 3.741268 3.288777 3.587612 10.943379 16 C 5.553510 4.228388 4.209022 3.992853 11.062747 17 C 6.158073 5.194218 5.153929 4.760747 11.236682 18 C 6.438790 5.870765 5.529506 5.005415 11.054945 19 C 5.688278 5.371783 4.760342 4.974352 11.293900 20 C 4.773324 4.274038 3.541525 4.482595 11.393598 21 C 5.782195 4.334901 3.762778 2.408299 9.953456 22 C 7.086916 5.395304 5.048080 1.301417 8.877358 23 C 9.194628 7.255795 7.183831 2.306760 7.768977 24 C 9.303118 7.567959 7.258057 1.376907 6.866135 25 C 10.630409 8.981432 8.587110 2.459074 5.390406 26 C 11.808291 10.040072 9.744800 3.736847 4.831879 27 C 13.042194 11.342393 10.981894 4.876310 3.509264 28 C 13.216858 11.692509 11.194055 5.074427 2.595252 29 C 12.183995 10.806025 10.209691 4.228682 3.510613 30 C 10.857537 9.432644 8.869862 2.845153 4.833406 31 C 14.575516 13.098798 12.564725 6.476459 1.159755 32 H 2.150321 2.100299 3.131170 8.566745 16.166469 33 H 2.149884 3.228152 2.129233 7.344520 14.527668 34 H 5.853201 4.203170 4.460212 4.106138 11.182325 35 H 7.479657 6.953215 6.611675 5.421509 10.748729 36 H 6.033214 4.881980 4.038735 2.569387 9.724391 37 H 10.054825 8.033804 8.076881 3.349518 7.731840 38 H 11.850961 9.952669 9.787213 4.090807 5.633324 39 H 13.952028 12.179342 11.880544 5.838951 3.490690 40 H 12.500487 11.281368 10.589224 4.861728 3.493136 41 H 10.081110 8.808337 8.150742 2.477883 5.650070 42 H 3.933008 3.307388 2.068199 4.962138 12.158561 43 H 4.154895 2.792879 2.084976 5.128227 12.475213 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057801 3.615144 1.517752 0.000000 15 C 4.665109 4.126085 2.690408 1.569577 0.000000 16 C 5.054328 5.045623 3.894914 2.590703 1.480374 17 C 5.792021 5.752517 4.993727 3.828186 2.452385 18 C 6.371339 5.898914 5.311699 4.372464 2.813406 19 C 5.845623 4.983848 4.515361 3.891365 2.431948 20 C 4.893540 3.915306 3.184486 2.685755 1.470507 21 C 5.480906 4.795794 2.598838 1.469956 1.583599 22 C 6.613138 6.179074 3.885573 2.621546 2.680582 23 C 8.507387 8.409098 6.088378 4.795002 4.887525 24 C 8.799007 8.383120 6.045440 4.836616 4.720230 25 C 10.198402 9.654528 7.327717 6.190905 5.948859 26 C 11.285722 10.871165 8.492763 7.334803 7.188444 27 C 12.577080 12.064238 9.701469 8.585639 8.356036 28 C 12.885306 12.174730 9.894709 8.853115 8.478005 29 C 11.953524 11.108884 8.921421 7.939132 7.463960 30 C 10.589487 9.805589 7.594229 6.569979 6.133674 31 C 14.281626 13.511545 11.255714 10.248154 9.833338 32 H 1.080193 3.135937 4.463112 4.874479 5.434465 33 H 3.149947 1.079563 2.877022 4.063635 4.431895 34 H 5.117936 5.456199 4.160519 2.759677 2.220106 35 H 7.433627 6.950210 6.347365 5.370234 3.804048 36 H 5.954827 4.895089 2.757275 2.179012 2.211791 37 H 9.280662 9.332885 7.031750 5.736356 5.864530 38 H 11.217910 10.982648 8.579403 7.389059 7.384385 39 H 13.429648 12.999799 10.607467 9.477843 9.305274 40 H 12.378374 11.390172 9.314917 8.419291 7.845104 41 H 9.912723 9.000480 6.897957 5.947641 5.404884 42 H 4.145196 2.666202 1.086450 2.176198 2.903673 43 H 3.903795 3.175359 1.093047 2.120813 3.559834 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770734 2.379688 1.349505 0.000000 20 C 2.440750 2.731049 2.351352 1.335196 0.000000 21 C 2.639735 3.731205 4.051678 3.634804 2.644964 22 C 3.101237 4.133169 4.636605 4.574352 3.861515 23 C 4.748679 5.587727 6.304115 6.610847 6.126784 24 C 4.820600 5.534790 5.942038 6.128621 5.730797 25 C 6.057942 6.586153 6.798619 7.010539 6.774640 26 C 7.172769 7.701355 8.023799 8.331798 8.101823 27 C 8.361932 8.778691 8.965398 9.276342 9.148150 28 C 8.594885 8.893706 8.852292 9.085071 9.063458 29 C 7.698774 7.957202 7.766885 7.897453 7.906126 30 C 6.390241 6.753548 6.663930 6.770645 6.674826 31 C 9.951860 10.174474 10.047392 10.284433 10.336618 32 H 5.584053 6.248908 6.956126 6.584483 5.737119 33 H 5.523381 6.140154 6.039600 4.948769 3.931295 34 H 1.082030 2.111658 3.398284 3.852578 3.429414 35 H 3.306666 2.186946 1.088400 2.159651 3.326932 36 H 3.479173 4.384182 4.366751 3.691860 2.712020 37 H 5.576877 6.360730 7.164746 7.577317 7.136774 38 H 7.271065 7.890294 8.394320 8.754692 8.444489 39 H 9.246314 9.672991 9.930968 10.292248 10.156023 40 H 8.159543 8.315203 7.938196 7.993746 8.096920 41 H 5.799144 6.123737 5.879543 5.861424 5.785040 42 H 4.303934 5.246192 5.267680 4.263365 2.959870 43 H 4.681602 5.881404 6.294674 5.548313 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367337 0.000000 25 C 4.863530 3.588525 2.540011 1.475885 0.000000 26 C 6.093395 4.721548 3.030112 2.508630 1.400381 27 C 7.278538 5.973940 4.411368 3.779826 2.421907 28 C 7.449889 6.309357 5.210815 4.270903 2.795154 29 C 6.489523 5.520479 4.950540 3.764978 2.421746 30 C 5.130021 4.135595 3.768223 2.485830 1.399849 31 C 8.828074 7.727499 6.622265 5.706386 4.230650 32 H 6.306793 7.326944 9.050526 9.462730 10.891032 33 H 5.012073 6.463532 8.798374 8.610863 9.787101 34 H 2.964110 3.082725 4.318832 4.694229 6.024099 35 H 4.879195 5.269251 6.686464 6.235584 6.900108 36 H 1.085153 2.128073 4.478494 3.909081 4.945378 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288635 4.841095 2.739095 2.738034 2.162194 39 H 8.220132 6.866030 5.073354 4.653928 3.404737 40 H 6.950220 6.156215 5.889921 4.632596 3.404626 41 H 4.479542 3.740985 4.033406 2.677373 2.146821 42 H 2.758500 4.154249 6.488569 6.216928 7.366928 43 H 3.075844 4.110074 6.089244 6.142227 7.427011 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920404 13.238153 13.615086 12.733349 11.359454 33 H 11.057745 12.182160 12.177369 11.042209 9.794342 34 H 6.994754 8.256938 8.663556 7.911271 6.584022 35 H 8.078795 8.898822 8.693115 7.617511 6.647388 36 H 6.249347 7.317700 7.317627 6.245729 4.958568 37 H 2.924277 4.254501 5.284137 5.303611 4.303886 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406543 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871012 3.393065 2.145382 1.083350 42 H 8.609838 9.729643 9.773457 8.703643 7.437254 43 H 8.496285 9.720382 9.999839 9.115128 7.800437 31 32 33 34 35 31 C 0.000000 32 H 15.024419 0.000000 33 H 13.466173 4.165298 0.000000 34 H 10.051911 5.513865 6.078190 0.000000 35 H 9.798413 7.985806 7.036775 4.190486 0.000000 36 H 8.635307 6.878199 4.878373 3.973539 5.126635 37 H 6.624222 9.745081 9.776400 5.020596 7.487394 38 H 4.583604 11.783129 11.263377 6.933085 8.520500 39 H 2.674758 14.053467 13.154441 9.060924 9.851881 40 H 2.675944 13.200009 11.229126 8.494918 7.712002 41 H 4.597454 10.727454 8.922354 6.146760 5.894420 42 H 11.080972 5.194392 2.573179 4.780665 6.249048 43 H 11.362375 4.810606 3.530623 4.759370 7.313352 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588345 2.281592 0.000000 39 H 8.308007 4.708998 2.455021 0.000000 40 H 6.575955 6.321253 4.955649 4.301348 0.000000 41 H 4.178279 4.774434 4.294951 4.954973 2.477011 42 H 2.494202 7.495642 8.824406 10.685725 8.980936 43 H 3.216654 6.968730 8.502611 10.572991 9.570448 41 42 43 41 H 0.000000 42 H 6.641647 0.000000 43 H 7.199690 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248756 0.0642520 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8923078438 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8581907271 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000003 -0.000001 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1312. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1805 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1312. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 2432 2008. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001553 -0.000000348 0.000000107 2 9 -0.000000224 -0.000002289 -0.000000118 3 9 -0.000001336 0.000001057 0.000000012 4 8 0.000001345 0.000000587 0.000000054 5 1 0.000001521 0.000000567 0.000000141 6 7 0.000000237 0.000001769 -0.000000008 7 7 0.000001269 0.000001311 0.000000071 8 7 0.000000411 0.000001654 0.000000155 9 7 -0.000000087 -0.000000033 -0.000000020 10 7 -0.000001494 -0.000001357 -0.000000112 11 6 0.000000971 0.000001311 0.000000176 12 6 0.000000001 0.000001976 0.000000167 13 6 0.000000290 0.000001733 0.000000154 14 6 0.000000500 0.000000978 0.000000069 15 6 -0.000000223 0.000000018 -0.000000027 16 6 0.000000137 -0.000000735 -0.000000057 17 6 -0.000000403 -0.000001463 -0.000000122 18 6 -0.000001462 -0.000001250 -0.000000102 19 6 -0.000001646 -0.000000461 -0.000000089 20 6 -0.000001118 0.000000175 -0.000000156 21 6 0.000000074 0.000000592 0.000000003 22 6 0.000000480 0.000000173 0.000000071 23 6 0.000001319 -0.000000670 0.000000059 24 6 0.000000540 -0.000000358 0.000000017 25 6 0.000000093 -0.000000622 -0.000000032 26 6 0.000000606 -0.000000970 -0.000000014 27 6 0.000000199 -0.000001049 0.000000019 28 6 -0.000000739 -0.000001011 -0.000000052 29 6 -0.000001293 -0.000000753 -0.000000043 30 6 -0.000000845 -0.000000565 -0.000000084 31 6 -0.000001071 -0.000001345 -0.000000323 32 1 0.000001487 0.000001082 0.000000142 33 1 -0.000000664 0.000002363 0.000000086 34 1 0.000000770 -0.000000970 0.000000002 35 1 -0.000001809 -0.000001830 -0.000000178 36 1 -0.000000483 0.000000997 0.000000028 37 1 0.000001818 -0.000001039 0.000000080 38 1 0.000001313 -0.000001058 0.000000039 39 1 0.000000609 -0.000001399 -0.000000044 40 1 -0.000001961 -0.000000649 -0.000000180 41 1 -0.000001235 -0.000000288 -0.000000101 42 1 -0.000000310 0.000001982 0.000000082 43 1 0.000000860 0.000002188 0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002363 RMS 0.000000918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000043 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= 3.14D-11 DEPred=-3.54D-12 R=-8.87D+00 Trust test=-8.87D+00 RLast= 2.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-4.82742803D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99651166D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003302 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24034 0.00000 0.00000 0.00000 0.00000 3.24035 R3 2.53644 0.00000 0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 -0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 0.00000 0.00000 0.00000 0.00000 2.55982 R8 2.49879 0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 -0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 0.00000 0.00000 0.00000 0.00000 2.19162 R16 2.04127 0.00000 0.00000 0.00000 0.00000 2.04127 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 -0.00000 0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 -0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 -0.00000 0.00000 -0.00000 -0.00000 2.96607 R22 2.77781 0.00000 0.00000 0.00000 0.00000 2.77781 R23 2.79750 -0.00000 0.00000 0.00000 0.00000 2.79750 R24 2.77886 -0.00000 0.00000 0.00000 0.00000 2.77886 R25 2.99257 -0.00000 0.00000 0.00000 0.00000 2.99257 R26 2.54414 -0.00000 0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R28 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R29 2.55020 -0.00000 0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 -0.00000 0.00000 -0.00000 -0.00000 2.52315 R32 2.79137 0.00000 0.00000 0.00000 0.00000 2.79137 R33 2.05064 -0.00000 0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R36 2.78902 -0.00000 0.00000 -0.00000 -0.00000 2.78902 R37 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R38 2.64533 -0.00000 0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R41 2.64485 -0.00000 0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R44 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 R45 2.61928 -0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.55370 0.00000 0.00000 0.00000 0.00000 1.55370 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79392 -0.00000 0.00000 -0.00000 -0.00000 1.79392 A4 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A5 1.90961 -0.00000 0.00000 0.00000 0.00000 1.90961 A6 2.09550 0.00000 0.00000 -0.00000 -0.00000 2.09550 A7 2.27783 0.00000 0.00000 0.00000 0.00000 2.27783 A8 1.94999 0.00000 0.00000 -0.00000 -0.00000 1.94999 A9 2.00108 -0.00000 0.00000 -0.00000 -0.00000 2.00108 A10 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A11 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A12 1.92690 -0.00000 0.00000 -0.00000 -0.00000 1.92690 A13 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A14 2.14415 -0.00000 0.00000 -0.00000 -0.00000 2.14415 A15 1.92600 -0.00000 0.00000 0.00000 0.00000 1.92601 A16 1.88853 0.00000 0.00000 -0.00000 -0.00000 1.88853 A17 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A18 1.96016 -0.00000 0.00000 -0.00000 -0.00000 1.96016 A19 1.87680 0.00000 0.00000 0.00000 0.00000 1.87680 A20 1.90688 -0.00000 0.00000 -0.00000 -0.00000 1.90688 A21 1.97487 -0.00000 0.00000 0.00000 0.00000 1.97487 A22 2.00859 0.00000 0.00000 0.00000 0.00000 2.00860 A23 2.00633 0.00000 0.00000 0.00000 0.00000 2.00633 A24 2.11608 0.00000 0.00000 -0.00000 -0.00000 2.11608 A25 2.10962 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.19267 A45 2.02851 0.00000 0.00000 0.00000 0.00000 2.02851 A46 2.13351 0.00000 0.00000 -0.00000 -0.00000 2.13351 A47 1.92954 -0.00000 0.00000 0.00000 0.00000 1.92954 A48 1.94413 -0.00000 0.00000 0.00000 0.00000 1.94413 A49 1.99225 -0.00000 0.00000 -0.00000 -0.00000 1.99225 A50 2.19586 0.00000 0.00000 -0.00000 -0.00000 2.19586 A51 2.09498 -0.00000 0.00000 0.00000 0.00000 2.09498 A52 1.93209 -0.00000 0.00000 -0.00000 -0.00000 1.93209 A53 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A54 2.24820 0.00000 0.00000 -0.00000 -0.00000 2.24820 A55 1.99670 -0.00000 0.00000 0.00000 0.00000 1.99670 A56 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A57 2.20879 0.00000 0.00000 -0.00000 -0.00000 2.20879 A58 2.11891 0.00000 0.00000 0.00000 0.00000 2.11891 A59 2.08757 -0.00000 0.00000 -0.00000 -0.00000 2.08757 A60 2.07671 -0.00000 0.00000 0.00000 0.00000 2.07671 A61 2.10775 -0.00000 0.00000 -0.00000 -0.00000 2.10775 A62 2.10186 0.00000 0.00000 -0.00000 -0.00000 2.10186 A63 2.07351 0.00000 0.00000 0.00000 0.00000 2.07351 A64 2.08904 0.00000 0.00000 -0.00000 -0.00000 2.08904 A65 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A66 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A67 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A68 2.09272 0.00000 0.00000 -0.00000 -0.00000 2.09272 A69 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A70 2.08932 0.00000 0.00000 -0.00000 -0.00000 2.08932 A71 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A72 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A73 2.10749 0.00000 0.00000 0.00000 0.00000 2.10749 A74 2.07889 -0.00000 0.00000 -0.00000 -0.00000 2.07889 A75 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 A76 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 A77 3.14162 -0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D2 3.13443 -0.00000 0.00000 -0.00000 -0.00000 3.13443 D3 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D4 3.12197 -0.00000 0.00000 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2.44943 -0.00000 0.00000 0.00001 0.00001 2.44944 D42 -0.10031 -0.00000 0.00000 0.00000 0.00000 -0.10031 D43 0.07800 0.00000 0.00000 -0.00001 -0.00001 0.07800 D44 2.67106 0.00000 0.00000 -0.00000 -0.00000 2.67106 D45 -2.39295 0.00000 0.00000 -0.00000 -0.00000 -2.39296 D46 0.20010 0.00000 0.00000 0.00000 0.00000 0.20010 D47 -2.89968 -0.00000 0.00000 -0.00001 -0.00001 -2.89969 D48 0.25884 0.00000 0.00000 -0.00001 -0.00001 0.25883 D49 -0.27817 -0.00000 0.00000 -0.00001 -0.00001 -0.27818 D50 2.88035 0.00000 0.00000 -0.00000 -0.00000 2.88034 D51 2.27673 -0.00000 0.00000 -0.00001 -0.00001 2.27672 D52 -0.84793 -0.00000 0.00000 -0.00001 -0.00001 -0.84794 D53 0.06502 -0.00000 0.00000 0.00001 0.00001 0.06503 D54 3.09160 0.00000 0.00000 0.00001 0.00001 3.09161 D55 -2.50839 -0.00000 0.00000 0.00001 0.00001 -2.50838 D56 0.51819 0.00000 0.00000 0.00001 0.00001 0.51820 D57 1.22659 0.00000 0.00000 0.00001 0.00001 1.22661 D58 -2.03001 0.00000 0.00000 0.00002 0.00002 -2.03000 D59 -0.22249 0.00000 0.00000 0.00000 0.00000 -0.22249 D60 -2.56454 0.00000 0.00000 0.00000 0.00000 -2.56453 D61 2.28300 -0.00000 0.00000 -0.00000 -0.00000 2.28300 D62 -0.05905 0.00000 0.00000 -0.00000 -0.00000 -0.05905 D63 3.13257 0.00000 0.00000 0.00000 0.00000 3.13257 D64 -0.20337 -0.00000 0.00000 0.00000 0.00000 -0.20337 D65 -0.02615 -0.00000 0.00000 -0.00000 -0.00000 -0.02615 D66 2.92110 -0.00000 0.00000 -0.00000 -0.00000 2.92110 D67 -2.83580 -0.00000 0.00000 0.00000 0.00000 -2.83580 D68 0.48865 0.00000 0.00000 0.00000 0.00000 0.48865 D69 0.49638 0.00000 0.00000 0.00000 0.00000 0.49639 D70 -2.46235 0.00000 0.00000 0.00000 0.00000 -2.46235 D71 -0.26150 -0.00000 0.00000 -0.00000 -0.00000 -0.26150 D72 2.68491 -0.00000 0.00000 -0.00000 -0.00000 2.68490 D73 2.76703 0.00000 0.00000 -0.00000 -0.00000 2.76702 D74 -0.25585 -0.00000 0.00000 -0.00000 -0.00000 -0.25585 D75 -0.07126 0.00000 0.00000 0.00003 0.00003 -0.07123 D76 3.05463 0.00000 0.00000 0.00003 0.00003 3.05466 D77 1.26040 0.00000 0.00000 0.00003 0.00003 1.26043 D78 -1.89689 0.00000 0.00000 0.00003 0.00003 -1.89686 D79 -2.68652 0.00000 0.00000 0.00003 0.00003 -2.68649 D80 0.43938 0.00000 0.00000 0.00002 0.00002 0.43940 D81 0.00837 -0.00000 0.00000 -0.00000 -0.00000 0.00837 D82 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D83 -3.12118 0.00000 0.00000 0.00000 0.00000 -3.12118 D84 0.01010 -0.00000 0.00000 0.00000 0.00000 0.01011 D85 -2.95282 0.00000 0.00000 0.00001 0.00001 -2.95281 D86 0.18929 0.00000 0.00000 0.00001 0.00001 0.18931 D87 0.19951 0.00000 0.00000 0.00001 0.00001 0.19952 D88 -2.94156 0.00000 0.00000 0.00001 0.00001 -2.94155 D89 -3.13219 0.00000 0.00000 0.00000 0.00000 -3.13219 D90 0.02199 0.00000 0.00000 0.00000 0.00000 0.02199 D91 0.00888 -0.00000 0.00000 0.00000 0.00000 0.00888 D92 -3.12012 0.00000 0.00000 0.00000 0.00000 -3.12012 D93 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D94 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D95 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D96 3.13567 0.00000 0.00000 -0.00000 -0.00000 3.13567 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D99 3.12443 0.00000 0.00000 -0.00000 -0.00000 3.12443 D100 -0.01088 0.00000 0.00000 -0.00000 -0.00000 -0.01088 D101 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.13954 -0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D104 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D105 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00091 0.00000 0.00000 0.00000 0.00000 0.00092 D110 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D111 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 0.00000 0.00000 0.00163 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=-1.718414D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695323 5.257302 7.294700 2 9 0 -1.100816 8.022705 3.891070 3 9 0 3.912802 9.708378 3.997481 4 8 0 3.114896 5.640128 4.848020 5 1 0 3.295255 5.419604 3.912537 6 7 0 5.250477 7.453937 0.932536 7 7 0 4.383820 6.031061 2.448307 8 7 0 4.972024 7.081494 3.069403 9 7 0 2.056597 7.510306 8.469260 10 7 0 -0.504647 9.396289 15.391857 11 6 0 4.574673 6.304208 1.169905 12 6 0 5.477658 7.916543 2.150265 13 6 0 4.954542 7.172618 4.519295 14 6 0 3.552137 6.930087 5.046562 15 6 0 2.440566 8.033169 4.940796 16 6 0 1.079877 7.561389 4.598076 17 6 0 0.133646 8.438842 4.214338 18 6 0 0.374090 9.858637 4.381697 19 6 0 1.662525 10.257985 4.341454 20 6 0 2.679094 9.399450 4.452154 21 6 0 3.098871 7.552761 6.298599 22 6 0 2.318469 6.883467 7.359223 23 6 0 1.041605 5.476929 8.864627 24 6 0 1.332583 6.725907 9.338969 25 6 0 0.939176 7.282746 10.647937 26 6 0 0.403095 6.470682 11.655030 27 6 0 0.027924 7.009343 12.875155 28 6 0 0.191195 8.379811 13.107583 29 6 0 0.732376 9.200528 12.112246 30 6 0 1.102037 8.651026 10.894640 31 6 0 -0.193641 8.942256 14.370994 32 1 0 4.213532 5.650005 0.389897 33 1 0 5.989133 8.831482 2.408598 34 1 0 0.850599 6.506710 4.674715 35 1 0 -0.454795 10.488610 4.699027 36 1 0 3.738322 8.328379 6.707347 37 1 0 0.478321 4.686871 9.339048 38 1 0 0.285262 5.404483 11.496234 39 1 0 -0.384963 6.373620 13.649999 40 1 0 0.859430 10.261570 12.294668 41 1 0 1.521724 9.280155 10.118944 42 1 0 5.338652 8.148584 4.802710 43 1 0 5.601554 6.395938 4.935101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201014 0.000000 3 F 5.966653 5.290480 0.000000 4 O 2.854468 4.936056 4.232106 0.000000 5 H 3.745017 5.109015 4.333839 0.977900 0.000000 6 N 7.611929 7.029605 4.033084 4.814730 4.103878 7 N 5.595913 6.010777 4.018016 2.742556 1.924272 8 N 5.649565 6.200032 2.980570 2.947870 2.506852 9 N 2.566346 5.584947 5.317313 4.210812 5.164206 10 N 9.356015 11.597856 12.224690 11.763602 12.729024 11 C 6.848342 6.524504 4.474554 4.012541 3.153009 12 C 6.916852 6.805732 3.011919 4.247657 3.755422 13 C 4.689757 6.146924 2.790626 2.416792 2.488864 14 C 3.361561 4.917209 2.991580 1.376442 1.906190 15 C 3.715063 3.693701 2.421497 2.487966 2.935734 16 C 3.599913 2.338396 3.604960 2.809807 3.156755 17 C 4.695707 1.342226 3.992589 4.137898 4.382083 18 C 5.603885 2.405558 3.562679 5.052256 5.334635 19 C 5.807716 3.582650 2.341822 4.867298 5.124422 20 C 5.119109 4.061769 1.350629 3.805146 4.063252 21 C 2.869024 4.863581 3.256426 2.400542 3.206590 22 C 1.742666 5.001746 4.671544 2.913131 3.869968 23 C 1.714717 5.983913 7.059606 4.523086 5.441086 24 C 2.543111 6.105958 6.639590 4.952190 5.916475 25 C 3.989784 7.096785 7.678196 6.408665 7.374823 26 C 4.706869 8.059132 9.024343 7.374217 8.331599 27 C 6.082051 9.111243 10.059332 8.708562 9.671155 28 C 6.767722 9.313481 9.930226 9.180102 10.146274 29 C 6.299606 8.505034 8.730545 8.433376 9.386104 30 C 4.982862 7.368674 7.522579 7.048314 8.000129 31 C 8.198841 10.559230 11.183004 10.608369 11.574143 32 H 7.360157 6.791923 5.438335 4.591510 3.647645 33 H 7.421966 7.288294 2.757653 4.939308 4.599970 34 H 3.023061 2.592366 4.481786 2.430645 2.781916 35 H 6.223111 2.674103 4.491863 6.022680 6.354232 36 H 3.735016 5.607327 3.046016 3.327530 4.058109 37 H 2.446598 6.580420 8.095895 5.294295 6.157843 38 H 4.434278 8.161790 9.376238 7.229185 8.159212 39 H 6.779644 9.923136 11.079824 9.500624 10.453340 40 H 7.123278 8.914906 8.858466 9.049720 9.981883 41 H 4.918316 6.873523 6.585813 6.600806 7.521220 42 H 5.276682 6.504897 2.261504 3.352536 3.523522 43 H 4.703493 6.975539 3.834484 2.600443 2.705159 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185735 6.622386 6.151589 0.000000 10 N 15.683308 14.239289 13.681925 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815111 15.415070 12 C 1.322301 2.200080 1.340816 7.197109 14.605389 13 C 3.609925 2.432666 1.452857 4.910635 12.367702 14 C 4.481516 2.872433 2.438885 3.779967 11.382652 15 C 4.929225 3.741280 3.288780 3.587600 10.943356 16 C 5.553524 4.228409 4.209031 3.992826 11.062698 17 C 6.158102 5.194251 5.153947 4.760702 11.236595 18 C 6.438824 5.870798 5.529524 5.005363 11.054843 19 C 5.688304 5.371809 4.760356 4.974315 11.293828 20 C 4.773337 4.274054 3.541532 4.482579 11.393565 21 C 5.782198 4.334906 3.762779 2.408299 9.953455 22 C 7.086919 5.395309 5.048081 1.301417 8.877357 23 C 9.194631 7.255799 7.183832 2.306760 7.768977 24 C 9.303120 7.567964 7.258060 1.376907 6.866135 25 C 10.630411 8.981437 8.587115 2.459074 5.390405 26 C 11.808293 10.040078 9.744803 3.736846 4.831879 27 C 13.042196 11.342399 10.981899 4.876309 3.509264 28 C 13.216858 11.692514 11.194061 5.074426 2.595252 29 C 12.183995 10.806029 10.209697 4.228683 3.510612 30 C 10.857537 9.432648 8.869868 2.845153 4.833405 31 C 14.575516 13.098803 12.564731 6.476458 1.159756 32 H 2.150321 2.100299 3.131170 8.566749 16.166467 33 H 2.149884 3.228152 2.129233 7.344520 14.527670 34 H 5.853210 4.203187 4.460218 4.106118 11.182284 35 H 7.479694 6.953249 6.611692 5.421443 10.748594 36 H 6.033217 4.881983 4.038735 2.569393 9.724399 37 H 10.054828 8.033808 8.076883 3.349518 7.731839 38 H 11.850964 9.952676 9.787215 4.090805 5.633325 39 H 13.952030 12.179349 11.880547 5.838949 3.490690 40 H 12.500486 11.281372 10.589231 4.861729 3.493136 41 H 10.081109 8.808341 8.150748 2.477885 5.650069 42 H 3.933008 3.307388 2.068199 4.962144 12.158575 43 H 4.154894 2.792876 2.084976 5.128237 12.475237 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057804 3.615144 1.517752 0.000000 15 C 4.665120 4.126087 2.690407 1.569575 0.000000 16 C 5.054351 5.045631 3.894917 2.590704 1.480374 17 C 5.792059 5.752534 4.993732 3.828187 2.452385 18 C 6.371379 5.898934 5.311702 4.372463 2.813405 19 C 5.845655 4.983863 4.515362 3.891364 2.431946 20 C 4.893557 3.915312 3.184487 2.685755 1.470507 21 C 5.480911 4.795795 2.598836 1.469956 1.583599 22 C 6.613143 6.179075 3.885573 2.621547 2.680580 23 C 8.507392 8.409099 6.088378 4.795004 4.887525 24 C 8.799011 8.383122 6.045445 4.836618 4.720221 25 C 10.198405 9.654530 7.327724 6.190907 5.948845 26 C 11.285727 10.871167 8.492767 7.334805 7.188434 27 C 12.577083 12.064240 9.701475 8.585641 8.356022 28 C 12.885308 12.174733 9.894720 8.853117 8.477985 29 C 11.953524 11.108887 8.921435 7.939133 7.463935 30 C 10.589487 9.805592 7.594242 6.569980 6.133650 31 C 14.281627 13.511548 11.255726 10.248156 9.833316 32 H 1.080193 3.135937 4.463112 4.874483 5.434479 33 H 3.149947 1.079563 2.877022 4.063633 4.431892 34 H 5.117952 5.456203 4.160521 2.759678 2.220106 35 H 7.433671 6.950231 6.347364 5.370230 3.804045 36 H 5.954832 4.895089 2.757272 2.179013 2.211792 37 H 9.280667 9.332886 7.031750 5.736357 5.864532 38 H 11.217916 10.982648 8.579403 7.389060 7.384381 39 H 13.429652 12.999801 10.607472 9.477845 9.305263 40 H 12.378372 11.390175 9.314934 8.419293 7.845074 41 H 9.912722 9.000483 6.897972 5.947643 5.404855 42 H 4.145197 2.666201 1.086451 2.176198 2.903669 43 H 3.903793 3.175359 1.093047 2.120814 3.559832 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770733 2.379687 1.349505 0.000000 20 C 2.440749 2.731049 2.351353 1.335196 0.000000 21 C 2.639733 3.731199 4.051667 3.634796 2.644964 22 C 3.101229 4.133152 4.636583 4.574337 3.861512 23 C 4.748673 5.587711 6.304094 6.610834 6.126783 24 C 4.820577 5.534749 5.941991 6.128588 5.730785 25 C 6.057908 6.586094 6.798551 7.010492 6.774620 26 C 7.172745 7.701309 8.023743 8.331760 8.101808 27 C 8.361902 8.778633 8.965329 9.276295 9.148129 28 C 8.594840 8.893627 8.852200 9.085007 9.063430 29 C 7.698719 7.957110 7.766779 7.897379 7.906092 30 C 6.390190 6.753462 6.663832 6.770577 6.674795 31 C 9.951812 10.174390 10.047294 10.284365 10.336586 32 H 5.584080 6.248954 6.956175 6.584521 5.737140 33 H 5.523382 6.140162 6.039609 4.948776 3.931293 34 H 1.082030 2.111659 3.398284 3.852577 3.429413 35 H 3.306665 2.186947 1.088400 2.159651 3.326932 36 H 3.479171 4.384175 4.366738 3.691851 2.712021 37 H 5.576875 6.360718 7.164729 7.577307 7.136774 38 H 7.271055 7.890268 8.394284 8.754667 8.444481 39 H 9.246289 9.672942 9.930907 10.292206 10.156006 40 H 8.159480 8.315097 7.938074 7.993659 8.096880 41 H 5.799083 6.123638 5.879430 5.861345 5.785002 42 H 4.303932 5.246191 5.267676 4.263360 2.959866 43 H 4.681605 5.881409 6.294674 5.548312 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540011 1.475884 0.000000 26 C 6.093394 4.721547 3.030113 2.508630 1.400381 27 C 7.278537 5.973939 4.411369 3.779826 2.421907 28 C 7.449889 6.309356 5.210814 4.270903 2.795154 29 C 6.489524 5.520479 4.950538 3.764978 2.421746 30 C 5.130022 4.135595 3.768221 2.485830 1.399849 31 C 8.828073 7.727499 6.622265 5.706385 4.230650 32 H 6.306799 7.326950 9.050533 9.462734 10.891035 33 H 5.012071 6.463531 8.798374 8.610863 9.787102 34 H 2.964110 3.082721 4.318830 4.694211 6.024073 35 H 4.879179 5.269221 6.686433 6.235521 6.900018 36 H 1.085153 2.128074 4.478494 3.909084 4.945383 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288632 4.841093 2.739098 2.738034 2.162194 39 H 8.220131 6.866029 5.073355 4.653928 3.404737 40 H 6.950222 6.156216 5.889920 4.632596 3.404626 41 H 4.479544 3.740986 4.033404 2.677372 2.146821 42 H 2.758498 4.154249 6.488569 6.216933 7.366936 43 H 3.075840 4.110073 6.089244 6.142235 7.427024 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454822 3.721374 32 H 11.920410 13.238157 13.615086 12.733347 11.359453 33 H 11.057744 12.182160 12.177371 11.042213 9.794345 34 H 6.994737 8.256915 8.663520 7.911226 6.583979 35 H 8.078719 8.898730 8.692994 7.617372 6.647260 36 H 6.249347 7.317702 7.317634 6.245741 4.958581 37 H 2.924280 4.254502 5.284136 5.303609 4.303883 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156611 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609841 9.729649 9.773469 8.703659 7.437269 43 H 8.496294 9.720395 9.999860 9.115153 7.800461 31 32 33 34 35 31 C 0.000000 32 H 15.024419 0.000000 33 H 13.466175 4.165298 0.000000 34 H 10.051872 5.513885 6.078189 0.000000 35 H 9.798283 7.985861 7.036785 4.190486 0.000000 36 H 8.635314 6.878204 4.878372 3.973540 5.126615 37 H 6.624222 9.745088 9.776400 5.020598 7.487367 38 H 4.583604 11.783137 11.263374 6.933082 8.520449 39 H 2.674757 14.053473 13.154440 9.060908 9.851798 40 H 2.675944 13.200004 11.229131 8.494865 7.711842 41 H 4.597454 10.727450 8.922359 6.146709 5.894276 42 H 11.080985 5.194392 2.573179 4.780664 6.249040 43 H 11.362398 4.810603 3.530625 4.759374 7.313348 36 37 38 39 40 36 H 0.000000 37 H 5.551039 0.000000 38 H 6.588340 2.281598 0.000000 39 H 8.308007 4.709000 2.455022 0.000000 40 H 6.575971 6.321250 4.955649 4.301348 0.000000 41 H 4.178298 4.774431 4.294951 4.954973 2.477011 42 H 2.494198 7.495641 8.824404 10.685729 8.980956 43 H 3.216647 6.968729 8.502612 10.573000 9.570479 41 42 43 41 H 0.000000 42 H 6.641667 0.000000 43 H 7.199719 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248764 0.0642522 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8929218463 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8588047155 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2864 1719. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1805 1312. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001479 -0.000000243 0.000000004 2 9 -0.000000223 -0.000002262 -0.000000158 3 9 -0.000001301 0.000000981 -0.000000096 4 8 0.000001404 0.000000499 0.000000169 5 1 0.000001522 0.000000711 0.000000138 6 7 0.000000355 0.000001784 0.000000201 7 7 0.000001038 0.000001285 0.000000205 8 7 0.000000516 0.000001664 0.000000087 9 7 0.000000102 -0.000000028 -0.000000009 10 7 -0.000001462 -0.000001431 -0.000000174 11 6 0.000001108 0.000001388 0.000000102 12 6 -0.000000168 0.000001991 -0.000000012 13 6 0.000000423 0.000001756 0.000000066 14 6 0.000000439 0.000000689 0.000000059 15 6 -0.000000232 0.000000159 -0.000000012 16 6 0.000000094 -0.000000906 -0.000000005 17 6 -0.000000457 -0.000001538 -0.000000003 18 6 -0.000001358 -0.000001240 -0.000000239 19 6 -0.000001738 -0.000000401 -0.000000186 20 6 -0.000001040 0.000000263 0.000000122 21 6 -0.000000011 0.000000630 0.000000010 22 6 0.000000404 0.000000104 0.000000064 23 6 0.000001347 -0.000000673 0.000000066 24 6 0.000000463 -0.000000464 -0.000000010 25 6 0.000000059 -0.000000704 -0.000000020 26 6 0.000000556 -0.000000964 0.000000024 27 6 0.000000193 -0.000001219 -0.000000119 28 6 -0.000000730 -0.000000998 -0.000000052 29 6 -0.000001198 -0.000000743 -0.000000139 30 6 -0.000000808 -0.000000454 -0.000000052 31 6 -0.000001130 -0.000001202 -0.000000112 32 1 0.000001491 0.000001076 0.000000151 33 1 -0.000000689 0.000002305 0.000000054 34 1 0.000000797 -0.000000900 -0.000000006 35 1 -0.000001879 -0.000001808 -0.000000234 36 1 -0.000000494 0.000001045 0.000000017 37 1 0.000001852 -0.000000983 0.000000060 38 1 0.000001271 -0.000001028 0.000000023 39 1 0.000000555 -0.000001396 -0.000000027 40 1 -0.000001908 -0.000000629 -0.000000141 41 1 -0.000001196 -0.000000295 -0.000000091 42 1 -0.000000277 0.000002016 0.000000066 43 1 0.000000833 0.000002163 0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002305 RMS 0.000000915 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 0.000000044 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= -6.37D-12 DEPred=-1.72D-11 R= 3.70D-01 Trust test= 3.70D-01 RLast= 8.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-5.02488145D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99651166D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003242 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 0.00000 -0.00000 -0.00000 3.29316 R2 3.24035 -0.00000 0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 -0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 -0.00000 0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 -0.00000 0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 -0.00000 0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R15 2.19162 -0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 -0.00000 0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 0.00000 0.00000 0.00000 0.00000 2.86814 R19 2.05309 0.00000 0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R21 2.96607 0.00000 0.00000 0.00000 0.00000 2.96607 R22 2.77781 -0.00000 0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 0.00000 0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 -0.00000 0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 0.00000 0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 -0.00000 0.00000 0.00000 0.00000 2.54414 R27 2.04474 -0.00000 0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 0.00000 0.00000 -0.00000 -0.00000 2.73954 R29 2.55019 0.00000 0.00000 0.00000 0.00000 2.55020 R30 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R31 2.52315 0.00000 0.00000 0.00000 0.00000 2.52315 R32 2.79137 -0.00000 0.00000 -0.00000 -0.00000 2.79137 R33 2.05064 0.00000 0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 -0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R36 2.78902 0.00000 0.00000 0.00000 0.00000 2.78902 R37 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R38 2.64533 0.00000 0.00000 0.00000 0.00000 2.64533 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R42 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R43 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R44 2.71270 0.00000 0.00000 -0.00000 -0.00000 2.71270 R45 2.61928 0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R47 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.55370 -0.00000 0.00000 -0.00000 -0.00000 1.55370 A2 1.86579 -0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79392 -0.00000 0.00000 -0.00000 -0.00000 1.79392 A4 1.79324 -0.00000 0.00000 -0.00000 -0.00000 1.79324 A5 1.90961 0.00000 0.00000 -0.00000 -0.00000 1.90961 A6 2.09550 -0.00000 0.00000 0.00000 0.00000 2.09550 A7 2.27783 0.00000 0.00000 -0.00000 -0.00000 2.27783 A8 1.94999 -0.00000 0.00000 0.00000 0.00000 1.94999 A9 2.00108 0.00000 0.00000 0.00000 0.00000 2.00108 A10 2.15832 -0.00000 0.00000 0.00000 0.00000 2.15832 A11 2.12379 -0.00000 0.00000 -0.00000 -0.00000 2.12379 A12 1.92690 0.00000 0.00000 0.00000 0.00000 1.92690 A13 2.21214 -0.00000 0.00000 -0.00000 -0.00000 2.21214 A14 2.14415 -0.00000 0.00000 0.00000 0.00000 2.14415 A15 1.92601 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A16 1.88853 -0.00000 0.00000 0.00000 0.00000 1.88853 A17 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A18 1.96016 0.00000 0.00000 0.00000 0.00000 1.96016 A19 1.87680 -0.00000 0.00000 -0.00000 -0.00000 1.87680 A20 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A21 1.97487 -0.00000 0.00000 -0.00000 -0.00000 1.97487 A22 2.00860 -0.00000 0.00000 -0.00000 -0.00000 2.00860 A23 2.00633 -0.00000 0.00000 -0.00000 -0.00000 2.00633 A24 2.11608 0.00000 0.00000 0.00000 0.00000 2.11608 A25 2.10962 0.00000 0.00000 0.00000 0.00000 2.10962 A26 2.02926 -0.00000 0.00000 -0.00000 -0.00000 2.02926 A27 2.16578 0.00000 0.00000 -0.00000 -0.00000 2.16578 A28 1.94794 0.00000 0.00000 0.00000 0.00000 1.94794 A29 2.07592 -0.00000 0.00000 0.00000 0.00000 2.07592 A30 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A31 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A32 2.08174 -0.00000 0.00000 0.00000 0.00000 2.08174 A33 2.10196 -0.00000 0.00000 -0.00000 -0.00000 2.10196 A34 2.10946 0.00000 0.00000 -0.00000 -0.00000 2.10946 A35 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A36 2.08154 0.00000 0.00000 0.00000 0.00000 2.08154 A37 2.03166 0.00000 0.00000 0.00000 0.00000 2.03167 A38 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 A39 2.17064 0.00000 0.00000 -0.00000 -0.00000 2.17064 A40 2.13431 -0.00000 0.00000 -0.00000 -0.00000 2.13431 A41 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 A42 2.11820 0.00000 0.00000 -0.00000 -0.00000 2.11820 A43 2.09610 0.00000 0.00000 0.00000 0.00000 2.09611 A44 2.19267 -0.00000 0.00000 -0.00000 -0.00000 2.19267 A45 2.02851 0.00000 0.00000 0.00000 0.00000 2.02851 A46 2.13351 -0.00000 0.00000 0.00000 0.00000 2.13351 A47 1.92954 0.00000 0.00000 -0.00000 -0.00000 1.92954 A48 1.94413 0.00000 0.00000 -0.00000 -0.00000 1.94413 A49 1.99225 0.00000 0.00000 0.00000 0.00000 1.99225 A50 2.19586 -0.00000 0.00000 -0.00000 -0.00000 2.19586 A51 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A52 1.93209 0.00000 0.00000 0.00000 0.00000 1.93209 A53 2.10284 -0.00000 0.00000 -0.00000 -0.00000 2.10284 A54 2.24820 -0.00000 0.00000 0.00000 0.00000 2.24820 A55 1.99670 -0.00000 0.00000 -0.00000 -0.00000 1.99670 A56 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A57 2.20879 -0.00000 0.00000 0.00000 0.00000 2.20879 A58 2.11891 -0.00000 0.00000 0.00000 0.00000 2.11891 A59 2.08757 0.00000 0.00000 0.00000 0.00000 2.08757 A60 2.07671 0.00000 0.00000 -0.00000 -0.00000 2.07671 A61 2.10775 0.00000 0.00000 0.00000 0.00000 2.10775 A62 2.10186 -0.00000 0.00000 0.00000 0.00000 2.10186 A63 2.07351 -0.00000 0.00000 -0.00000 -0.00000 2.07351 A64 2.08904 0.00000 0.00000 0.00000 0.00000 2.08904 A65 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A66 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A67 2.09603 -0.00000 0.00000 -0.00000 -0.00000 2.09603 A68 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A69 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A70 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A71 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A72 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A73 2.10749 -0.00000 0.00000 -0.00000 -0.00000 2.10749 A74 2.07889 0.00000 0.00000 -0.00000 -0.00000 2.07889 A75 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 A76 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 A77 3.14162 0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D2 3.13443 0.00000 0.00000 0.00000 0.00000 3.13443 D3 -0.00873 -0.00000 0.00000 -0.00000 -0.00000 -0.00873 D4 3.12197 0.00000 0.00000 0.00000 0.00000 3.12197 D5 -0.84939 -0.00000 0.00000 -0.00001 -0.00001 -0.84940 D6 1.68806 -0.00000 0.00000 -0.00001 -0.00001 1.68805 D7 2.91111 -0.00000 0.00000 -0.00001 -0.00001 2.91110 D8 -0.00816 -0.00000 0.00000 0.00000 0.00000 -0.00816 D9 3.13412 -0.00000 0.00000 -0.00000 -0.00000 3.13411 D10 0.00732 0.00000 0.00000 0.00000 0.00000 0.00732 D11 -3.13052 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D12 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 D13 3.11970 0.00000 0.00000 -0.00000 -0.00000 3.11970 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13673 -0.00000 0.00000 -0.00000 -0.00000 -3.13673 D16 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D17 3.13351 -0.00000 0.00000 -0.00000 -0.00000 3.13350 D18 -3.12184 -0.00000 0.00000 0.00000 0.00000 -3.12184 D19 0.01617 -0.00000 0.00000 0.00000 0.00000 0.01617 D20 -0.84256 0.00000 0.00000 0.00001 0.00001 -0.84255 D21 -2.99357 0.00000 0.00000 0.00001 0.00001 -2.99357 D22 1.21626 -0.00000 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-2.58470 D41 2.44944 0.00000 0.00000 -0.00001 -0.00001 2.44943 D42 -0.10031 0.00000 0.00000 -0.00000 -0.00000 -0.10031 D43 0.07800 -0.00000 0.00000 0.00001 0.00001 0.07800 D44 2.67106 -0.00000 0.00000 0.00000 0.00000 2.67106 D45 -2.39296 -0.00000 0.00000 0.00000 0.00000 -2.39295 D46 0.20010 -0.00000 0.00000 -0.00000 -0.00000 0.20010 D47 -2.89969 0.00000 0.00000 0.00001 0.00001 -2.89968 D48 0.25883 0.00000 0.00000 0.00001 0.00001 0.25884 D49 -0.27818 0.00000 0.00000 0.00001 0.00001 -0.27817 D50 2.88034 -0.00000 0.00000 0.00000 0.00000 2.88035 D51 2.27672 0.00000 0.00000 0.00001 0.00001 2.27673 D52 -0.84794 0.00000 0.00000 0.00001 0.00001 -0.84793 D53 0.06503 0.00000 0.00000 -0.00001 -0.00001 0.06502 D54 3.09161 -0.00000 0.00000 -0.00002 -0.00002 3.09160 D55 -2.50838 0.00000 0.00000 -0.00001 -0.00001 -2.50839 D56 0.51820 -0.00000 0.00000 -0.00001 -0.00001 0.51819 D57 1.22661 0.00000 0.00000 -0.00001 -0.00001 1.22659 D58 -2.03000 -0.00000 0.00000 -0.00002 -0.00002 -2.03001 D59 -0.22249 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0.00000 -0.00693 D96 3.13567 -0.00000 0.00000 0.00000 0.00000 3.13567 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D99 3.12443 -0.00000 0.00000 0.00000 0.00000 3.12443 D100 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D104 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D110 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 -0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00163 0.00000 0.00000 -0.00000 -0.00000 0.00163 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 0.000032 0.000004 NO Predicted change in Energy=-1.805492D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695287 5.257323 7.294690 2 9 0 -1.100809 8.022668 3.890999 3 9 0 3.912795 9.708380 3.997484 4 8 0 3.114900 5.640133 4.848034 5 1 0 3.295260 5.419608 3.912552 6 7 0 5.250490 7.453939 0.932552 7 7 0 4.383822 6.031069 2.448323 8 7 0 4.972028 7.081502 3.069419 9 7 0 2.056590 7.510314 8.469265 10 7 0 -0.504603 9.396267 15.391890 11 6 0 4.574682 6.304213 1.169921 12 6 0 5.477667 7.916547 2.150280 13 6 0 4.954539 7.172629 4.519310 14 6 0 3.552132 6.930095 5.046570 15 6 0 2.440554 8.033171 4.940788 16 6 0 1.079874 7.561378 4.598052 17 6 0 0.133644 8.438819 4.214284 18 6 0 0.374075 9.858618 4.381625 19 6 0 1.662508 10.257975 4.341403 20 6 0 2.679081 9.399449 4.452135 21 6 0 3.098851 7.552776 6.298599 22 6 0 2.318449 6.883481 7.359222 23 6 0 1.041580 5.476945 8.864622 24 6 0 1.332572 6.725915 9.338973 25 6 0 0.939178 7.282748 10.647947 26 6 0 0.403077 6.470684 11.655030 27 6 0 0.027917 7.009340 12.875161 28 6 0 0.191220 8.379801 13.107605 29 6 0 0.732422 9.200517 12.112279 30 6 0 1.102071 8.651021 10.894667 31 6 0 -0.193605 8.942240 14.371022 32 1 0 4.213541 5.650010 0.389913 33 1 0 5.989145 8.831485 2.408613 34 1 0 0.850602 6.506699 4.674702 35 1 0 -0.454822 10.488590 4.698926 36 1 0 3.738294 8.328401 6.707347 37 1 0 0.478291 4.686888 9.339040 38 1 0 0.285218 5.404491 11.496221 39 1 0 -0.384986 6.373617 13.649997 40 1 0 0.859500 10.261554 12.294714 41 1 0 1.521773 9.280150 10.118978 42 1 0 5.338646 8.148597 4.802724 43 1 0 5.601551 6.395952 4.935122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201000 0.000000 3 F 5.966643 5.290482 0.000000 4 O 2.854465 4.936051 4.232104 0.000000 5 H 3.745012 5.108993 4.333835 0.977900 0.000000 6 N 7.611925 7.029571 4.033081 4.814731 4.103879 7 N 5.595907 6.010737 4.018007 2.742555 1.924271 8 N 5.649565 6.200011 2.980565 2.947870 2.506853 9 N 2.566346 5.584998 5.317313 4.210809 5.164203 10 N 9.356015 11.597963 12.224701 11.763599 12.729022 11 C 6.848335 6.524458 4.474546 4.012541 3.153010 12 C 6.916851 6.805712 3.011918 4.247659 3.755424 13 C 4.689761 6.146917 2.790621 2.416791 2.488865 14 C 3.361560 4.917207 2.991576 1.376442 1.906188 15 C 3.715053 3.693700 2.421495 2.487967 2.935728 16 C 3.599897 2.338396 3.604961 2.809805 3.156742 17 C 4.695695 1.342226 3.992590 4.137894 4.382064 18 C 5.603880 2.405558 3.562679 5.052255 5.334619 19 C 5.807711 3.582650 2.341821 4.867297 5.124410 20 C 5.119099 4.061769 1.350629 3.805146 4.063245 21 C 2.869023 4.863587 3.256419 2.400541 3.206587 22 C 1.742666 5.001764 4.671539 2.913128 3.869964 23 C 1.714717 5.983934 7.059601 4.523082 5.441081 24 C 2.543111 6.106008 6.639589 4.952186 5.916471 25 C 3.989784 7.096857 7.678199 6.408661 7.374819 26 C 4.706869 8.059188 9.024345 7.374211 8.331593 27 C 6.082050 9.111313 10.059336 8.708557 9.671150 28 C 6.767722 9.313577 9.930234 9.180098 10.146271 29 C 6.299607 8.505146 8.730555 8.433374 9.386103 30 C 4.982863 7.368777 7.522587 7.048312 8.000128 31 C 8.198841 10.559333 11.183013 10.608365 11.574140 32 H 7.360147 6.791865 5.438326 4.591509 3.647645 33 H 7.421968 7.288285 2.757659 4.939310 4.599973 34 H 3.023040 2.592365 4.481787 2.430644 2.781904 35 H 6.223111 2.674101 4.491862 6.022681 6.354217 36 H 3.735020 5.607335 3.046005 3.327529 4.058108 37 H 2.446597 6.580436 8.095889 5.294291 6.157838 38 H 4.434277 8.161821 9.376238 7.229178 8.159205 39 H 6.779644 9.923195 11.079827 9.500618 10.453333 40 H 7.123279 8.915035 8.858478 9.049719 9.981884 41 H 4.918318 6.873640 6.585822 6.600805 7.521221 42 H 5.276687 6.504897 2.261500 3.352535 3.523523 43 H 4.703503 6.975531 3.834480 2.600438 2.705158 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185733 6.622380 6.151585 0.000000 10 N 15.683310 14.239283 13.681920 7.618351 0.000000 11 C 1.354596 1.321116 2.090491 7.815107 15.415069 12 C 1.322300 2.200080 1.340816 7.197108 14.605388 13 C 3.609925 2.432666 1.452858 4.910630 12.367692 14 C 4.481515 2.872428 2.438884 3.779966 11.382651 15 C 4.929219 3.741267 3.288777 3.587613 10.943378 16 C 5.553510 4.228386 4.209021 3.992853 11.062745 17 C 6.158073 5.194216 5.153929 4.760747 11.236679 18 C 6.438790 5.870763 5.529506 5.005416 11.054944 19 C 5.688277 5.371781 4.760341 4.974353 11.293900 20 C 4.773325 4.274036 3.541524 4.482595 11.393599 21 C 5.782195 4.334901 3.762778 2.408299 9.953456 22 C 7.086916 5.395303 5.048079 1.301417 8.877358 23 C 9.194628 7.255793 7.183830 2.306760 7.768977 24 C 9.303118 7.567958 7.258057 1.376907 6.866135 25 C 10.630410 8.981431 8.587110 2.459075 5.390405 26 C 11.808291 10.040071 9.744800 3.736847 4.831878 27 C 13.042195 11.342392 10.981895 4.876310 3.509263 28 C 13.216859 11.692508 11.194056 5.074427 2.595252 29 C 12.183997 10.806024 10.209692 4.228682 3.510613 30 C 10.857538 9.432643 8.869863 2.845153 4.833406 31 C 14.575517 13.098798 12.564726 6.476459 1.159756 32 H 2.150321 2.100299 3.131170 8.566745 16.166467 33 H 2.149884 3.228152 2.129233 7.344521 14.527671 34 H 5.853202 4.203169 4.460212 4.106137 11.182322 35 H 7.479657 6.953213 6.611675 5.421511 10.748727 36 H 6.033215 4.881979 4.038735 2.569387 9.724392 37 H 10.054824 8.033802 8.076880 3.349518 7.731839 38 H 11.850961 9.952668 9.787213 4.090808 5.633324 39 H 13.952028 12.179341 11.880544 5.838951 3.490690 40 H 12.500489 11.281368 10.589225 4.861729 3.493136 41 H 10.081111 8.808337 8.150742 2.477883 5.650070 42 H 3.933008 3.307388 2.068199 4.962139 12.158564 43 H 4.154895 2.792879 2.084977 5.128227 12.475216 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057801 3.615145 1.517752 0.000000 15 C 4.665108 4.126086 2.690408 1.569577 0.000000 16 C 5.054328 5.045624 3.894914 2.590703 1.480374 17 C 5.792020 5.752518 4.993727 3.828185 2.452385 18 C 6.371337 5.898915 5.311699 4.372464 2.813406 19 C 5.845621 4.983848 4.515360 3.891365 2.431948 20 C 4.893539 3.915306 3.184486 2.685755 1.470507 21 C 5.480906 4.795795 2.598838 1.469956 1.583599 22 C 6.613138 6.179074 3.885573 2.621546 2.680582 23 C 8.507386 8.409098 6.088377 4.795002 4.887525 24 C 8.799006 8.383121 6.045440 4.836616 4.720230 25 C 10.198402 9.654529 7.327717 6.190905 5.948860 26 C 11.285721 10.871166 8.492763 7.334803 7.188444 27 C 12.577079 12.064239 9.701470 8.585639 8.356035 28 C 12.885306 12.174732 9.894710 8.853116 8.478005 29 C 11.953524 11.108886 8.921422 7.939132 7.463960 30 C 10.589487 9.805590 7.594230 6.569979 6.133674 31 C 14.281625 13.511547 11.255716 10.248155 9.833337 32 H 1.080193 3.135937 4.463113 4.874479 5.434465 33 H 3.149947 1.079563 2.877022 4.063635 4.431897 34 H 5.117935 5.456200 4.160519 2.759677 2.220106 35 H 7.433626 6.950210 6.347365 5.370234 3.804048 36 H 5.954828 4.895090 2.757275 2.179012 2.211791 37 H 9.280661 9.332884 7.031750 5.736355 5.864530 38 H 11.217909 10.982648 8.579403 7.389059 7.384385 39 H 13.429647 12.999801 10.607469 9.477843 9.305274 40 H 12.378374 11.390174 9.314918 8.419291 7.845104 41 H 9.912723 9.000481 6.897957 5.947641 5.404884 42 H 4.145196 2.666202 1.086450 2.176199 2.903674 43 H 3.903796 3.175359 1.093047 2.120813 3.559834 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770734 2.379688 1.349505 0.000000 20 C 2.440750 2.731049 2.351353 1.335196 0.000000 21 C 2.639735 3.731205 4.051679 3.634804 2.644964 22 C 3.101237 4.133169 4.636606 4.574352 3.861516 23 C 4.748679 5.587727 6.304117 6.610848 6.126785 24 C 4.820600 5.534790 5.942040 6.128622 5.730798 25 C 6.057941 6.586152 6.798620 7.010540 6.774641 26 C 7.172768 7.701354 8.023799 8.331799 8.101824 27 C 8.361931 8.778689 8.965398 9.276343 9.148150 28 C 8.594883 8.893704 8.852291 9.085072 9.063459 29 C 7.698773 7.957201 7.766886 7.897455 7.906127 30 C 6.390240 6.753547 6.663931 6.770647 6.674827 31 C 9.951857 10.174471 10.047391 10.284434 10.336618 32 H 5.584052 6.248906 6.956123 6.584481 5.737118 33 H 5.523382 6.140156 6.039602 4.948771 3.931296 34 H 1.082030 2.111658 3.398284 3.852578 3.429414 35 H 3.306666 2.186946 1.088400 2.159651 3.326932 36 H 3.479173 4.384182 4.366751 3.691860 2.712020 37 H 5.576877 6.360731 7.164748 7.577319 7.136774 38 H 7.271064 7.890293 8.394320 8.754693 8.444490 39 H 9.246312 9.672989 9.930967 10.292249 10.156023 40 H 8.159542 8.315202 7.938197 7.993747 8.096921 41 H 5.799144 6.123737 5.879545 5.861427 5.785041 42 H 4.303935 5.246192 5.267681 4.263365 2.959870 43 H 4.681602 5.881404 6.294674 5.548313 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540011 1.475885 0.000000 26 C 6.093396 4.721548 3.030112 2.508630 1.400381 27 C 7.278539 5.973940 4.411368 3.779826 2.421907 28 C 7.449890 6.309357 5.210815 4.270903 2.795154 29 C 6.489523 5.520479 4.950539 3.764978 2.421746 30 C 5.130021 4.135595 3.768223 2.485830 1.399849 31 C 8.828074 7.727499 6.622265 5.706385 4.230650 32 H 6.306792 7.326944 9.050525 9.462728 10.891031 33 H 5.012074 6.463533 8.798375 8.610864 9.787102 34 H 2.964109 3.082724 4.318831 4.694228 6.024098 35 H 4.879195 5.269252 6.686467 6.235586 6.900109 36 H 1.085153 2.128073 4.478494 3.909081 4.945378 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288635 4.841095 2.739095 2.738035 2.162194 39 H 8.220133 6.866030 5.073354 4.653928 3.404737 40 H 6.950221 6.156215 5.889921 4.632596 3.404626 41 H 4.479542 3.740985 4.033406 2.677372 2.146821 42 H 2.758501 4.154250 6.488569 6.216929 7.366929 43 H 3.075844 4.110073 6.089243 6.142227 7.427011 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721374 32 H 11.920403 13.238151 13.615085 12.733348 11.359454 33 H 11.057746 12.182162 12.177372 11.042212 9.794344 34 H 6.994752 8.256936 8.663553 7.911269 6.584020 35 H 8.078796 8.898822 8.693115 7.617512 6.647389 36 H 6.249348 7.317701 7.317628 6.245730 4.958569 37 H 2.924277 4.254500 5.284137 5.303611 4.303886 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609839 9.729645 9.773459 8.703645 7.437256 43 H 8.496286 9.720383 9.999840 9.115129 7.800438 31 32 33 34 35 31 C 0.000000 32 H 15.024418 0.000000 33 H 13.466176 4.165298 0.000000 34 H 10.051908 5.513864 6.078192 0.000000 35 H 9.798412 7.985804 7.036777 4.190486 0.000000 36 H 8.635308 6.878199 4.878374 3.973539 5.126635 37 H 6.624222 9.745079 9.776401 5.020595 7.487397 38 H 4.583604 11.783127 11.263378 6.933083 8.520501 39 H 2.674757 14.053465 13.154443 9.060922 9.851880 40 H 2.675944 13.200009 11.229129 8.494916 7.712003 41 H 4.597454 10.727453 8.922356 6.146759 5.894423 42 H 11.080975 5.194392 2.573179 4.780666 6.249049 43 H 11.362377 4.810607 3.530623 4.759370 7.313352 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588346 2.281592 0.000000 39 H 8.308008 4.708997 2.455021 0.000000 40 H 6.575956 6.321253 4.955649 4.301348 0.000000 41 H 4.178279 4.774434 4.294951 4.954973 2.477011 42 H 2.494203 7.495642 8.824407 10.685727 8.980938 43 H 3.216655 6.968729 8.502612 10.572992 9.570450 41 42 43 41 H 0.000000 42 H 6.641648 0.000000 43 H 7.199691 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248758 0.0642520 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8923735287 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8582564117 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000001 -0.000003 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2661. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3214 3171. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2661. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1758 1305. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001560 -0.000000434 0.000000215 2 9 0.000000023 -0.000002256 -0.000000002 3 9 -0.000001329 0.000001034 0.000000019 4 8 0.000001259 0.000000569 0.000000059 5 1 0.000001525 0.000000514 0.000000084 6 7 0.000000221 0.000001798 -0.000000067 7 7 0.000001375 0.000001324 0.000000127 8 7 0.000000356 0.000001710 0.000000092 9 7 -0.000000201 0.000000071 0.000000131 10 7 -0.000001448 -0.000001407 -0.000000248 11 6 0.000000948 0.000001264 0.000000161 12 6 0.000000006 0.000001940 0.000000327 13 6 0.000000265 0.000001708 0.000000106 14 6 0.000000617 0.000001026 0.000000065 15 6 0.000000064 0.000000025 0.000000049 16 6 -0.000000050 -0.000000719 -0.000000162 17 6 -0.000000770 -0.000001212 -0.000000324 18 6 -0.000001283 -0.000001283 -0.000000002 19 6 -0.000001676 -0.000000759 0.000000038 20 6 -0.000001298 0.000000520 -0.000000421 21 6 0.000000153 0.000000577 0.000000033 22 6 0.000000477 0.000000089 0.000000009 23 6 0.000001337 -0.000000567 0.000000053 24 6 0.000000496 -0.000000483 0.000000008 25 6 0.000000113 -0.000000578 -0.000000064 26 6 0.000000653 -0.000000939 -0.000000083 27 6 0.000000184 -0.000001277 -0.000000009 28 6 -0.000000690 -0.000001167 -0.000000264 29 6 -0.000001208 -0.000000603 -0.000000267 30 6 -0.000000860 -0.000000675 -0.000000153 31 6 -0.000001252 -0.000001099 0.000000248 32 1 0.000001492 0.000001069 0.000000130 33 1 -0.000000666 0.000002372 0.000000076 34 1 0.000000751 -0.000001189 0.000000014 35 1 -0.000001777 -0.000001866 -0.000000133 36 1 -0.000000447 0.000001037 0.000000051 37 1 0.000001841 -0.000001011 0.000000058 38 1 0.000001341 -0.000001061 0.000000061 39 1 0.000000623 -0.000001397 0.000000002 40 1 -0.000001989 -0.000000587 -0.000000150 41 1 -0.000001263 -0.000000278 -0.000000078 42 1 -0.000000323 0.000001985 0.000000090 43 1 0.000000850 0.000002212 0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002372 RMS 0.000000927 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 0.000000096 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= -4.09D-12 DEPred=-1.81D-11 R= 2.27D-01 Trust test= 2.27D-01 RLast= 9.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-2.27954761D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26648 0.73352 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002105 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24034 -0.00000 0.00000 -0.00000 0.00000 3.24034 R3 2.53644 -0.00000 -0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 -0.00000 -0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 0.00000 -0.00000 0.00000 -0.00000 1.84796 R6 2.60110 0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 0.00000 0.00000 -0.00000 0.00000 2.55982 R8 2.49879 0.00000 0.00000 -0.00000 0.00000 2.49879 R9 2.55997 -0.00000 0.00000 -0.00000 0.00000 2.55997 R10 2.49655 -0.00000 -0.00000 0.00000 -0.00000 2.49655 R11 2.53378 -0.00000 -0.00000 0.00000 -0.00000 2.53378 R12 2.74550 -0.00000 -0.00000 0.00000 -0.00000 2.74550 R13 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R14 2.60198 -0.00000 -0.00000 0.00000 -0.00000 2.60198 R15 2.19162 -0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 0.00000 0.00000 -0.00000 0.00000 2.04127 R17 2.04008 0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86814 -0.00000 -0.00000 0.00000 -0.00000 2.86814 R19 2.05309 -0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 -0.00000 -0.00000 0.00000 -0.00000 2.06556 R21 2.96607 0.00000 -0.00000 -0.00000 -0.00000 2.96607 R22 2.77781 0.00000 0.00000 0.00000 0.00000 2.77781 R23 2.79750 0.00000 0.00000 0.00000 0.00000 2.79750 R24 2.77886 0.00000 0.00000 0.00000 0.00000 2.77886 R25 2.99257 -0.00000 0.00000 -0.00000 0.00000 2.99257 R26 2.54414 0.00000 -0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R28 2.73954 -0.00000 0.00000 0.00000 0.00000 2.73954 R29 2.55020 -0.00000 -0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 -0.00000 -0.00000 0.00000 -0.00000 2.05678 R31 2.52315 -0.00000 -0.00000 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-0.00186 D109 0.00091 0.00000 0.00000 0.00000 0.00000 0.00092 D110 3.14149 -0.00000 0.00000 -0.00000 0.00000 3.14149 D111 -3.13895 0.00000 -0.00000 0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 -0.00000 0.00000 0.00163 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 0.000021 0.000004 NO Predicted change in Energy=-4.683447D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695308 5.257312 7.294695 2 9 0 -1.100817 8.022693 3.891051 3 9 0 3.912795 9.708378 3.997472 4 8 0 3.114898 5.640131 4.848025 5 1 0 3.295258 5.419606 3.912543 6 7 0 5.250486 7.453932 0.932541 7 7 0 4.383824 6.031061 2.448315 8 7 0 4.972027 7.081496 3.069409 9 7 0 2.056595 7.510310 8.469261 10 7 0 -0.504632 9.396279 15.391870 11 6 0 4.574682 6.304204 1.169912 12 6 0 5.477663 7.916542 2.150269 13 6 0 4.954541 7.172624 4.519300 14 6 0 3.552134 6.930092 5.046564 15 6 0 2.440561 8.033171 4.940791 16 6 0 1.079875 7.561386 4.598067 17 6 0 0.133643 8.438835 4.214322 18 6 0 0.374082 9.858631 4.381677 19 6 0 1.662516 10.257981 4.341437 20 6 0 2.679087 9.399451 4.452144 21 6 0 3.098863 7.552769 6.298598 22 6 0 2.318461 6.883474 7.359221 23 6 0 1.041595 5.476936 8.864624 24 6 0 1.332579 6.725910 9.338970 25 6 0 0.939177 7.282747 10.647940 26 6 0 0.403087 6.470682 11.655028 27 6 0 0.027920 7.009341 12.875156 28 6 0 0.191204 8.379806 13.107591 29 6 0 0.732395 9.200523 12.112259 30 6 0 1.102052 8.651024 10.894651 31 6 0 -0.193628 8.942249 14.371004 32 1 0 4.213543 5.649999 0.389905 33 1 0 5.989138 8.831482 2.408600 34 1 0 0.850599 6.506706 4.674709 35 1 0 -0.454806 10.488603 4.699000 36 1 0 3.738310 8.328390 6.707346 37 1 0 0.478309 4.686878 9.339043 38 1 0 0.285243 5.404486 11.496226 39 1 0 -0.384975 6.373618 13.649996 40 1 0 0.859459 10.261563 12.294687 41 1 0 1.521745 9.280153 10.118958 42 1 0 5.338648 8.148592 4.802713 43 1 0 5.601554 6.395948 4.935111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201004 0.000000 3 F 5.966650 5.290479 0.000000 4 O 2.854466 4.936057 4.232106 0.000000 5 H 3.745014 5.109012 4.333836 0.977900 0.000000 6 N 7.611927 7.029604 4.033082 4.814730 4.103877 7 N 5.595909 6.010771 4.018011 2.742555 1.924271 8 N 5.649564 6.200031 2.980568 2.947870 2.506852 9 N 2.566347 5.584962 5.317319 4.210811 5.164205 10 N 9.356016 11.597888 12.224703 11.763601 12.729023 11 C 6.848338 6.524499 4.474549 4.012540 3.153009 12 C 6.916851 6.805733 3.011918 4.247658 3.755422 13 C 4.689758 6.146924 2.790625 2.416791 2.488864 14 C 3.361560 4.917209 2.991579 1.376442 1.906189 15 C 3.715058 3.693701 2.421496 2.487966 2.935732 16 C 3.599905 2.338396 3.604959 2.809808 3.156752 17 C 4.695698 1.342226 3.992588 4.137899 4.382080 18 C 5.603878 2.405558 3.562678 5.052257 5.334632 19 C 5.807710 3.582649 2.341822 4.867298 5.124419 20 C 5.119104 4.061769 1.350629 3.805146 4.063250 21 C 2.869023 4.863582 3.256428 2.400542 3.206589 22 C 1.742666 5.001749 4.671546 2.913129 3.869966 23 C 1.714717 5.983915 7.059607 4.523083 5.441083 24 C 2.543111 6.105971 6.639595 4.952187 5.916472 25 C 3.989784 7.096806 7.678204 6.408663 7.374821 26 C 4.706869 8.059145 9.024350 7.374213 8.331596 27 C 6.082050 9.111261 10.059340 8.708559 9.671152 28 C 6.767722 9.313510 9.930237 9.180100 10.146272 29 C 6.299606 8.505070 8.730557 8.433374 9.386104 30 C 4.982863 7.368708 7.522590 7.048313 8.000128 31 C 8.198841 10.559262 11.183016 10.608367 11.574141 32 H 7.360152 6.791916 5.438330 4.591509 3.647644 33 H 7.421966 7.288297 2.757655 4.939309 4.599971 34 H 3.023052 2.592366 4.481785 2.430646 2.781913 35 H 6.223105 2.674103 4.491863 6.022680 6.354229 36 H 3.735018 5.607328 3.046019 3.327530 4.058108 37 H 2.446598 6.580419 8.095896 5.294292 6.157840 38 H 4.434277 8.161793 9.376243 7.229181 8.159208 39 H 6.779644 9.923149 11.079832 9.500621 10.453336 40 H 7.123279 8.914950 8.858479 9.049719 9.981884 41 H 4.918317 6.873563 6.585825 6.600805 7.521221 42 H 5.276685 6.504898 2.261504 3.352536 3.523523 43 H 4.703496 6.975539 3.834484 2.600442 2.705160 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185736 6.622384 6.151588 0.000000 10 N 15.683312 14.239287 13.681924 7.618351 0.000000 11 C 1.354596 1.321116 2.090491 7.815111 15.415072 12 C 1.322300 2.200080 1.340816 7.197110 14.605391 13 C 3.609925 2.432666 1.452858 4.910633 12.367699 14 C 4.481516 2.872431 2.438885 3.779967 11.382653 15 C 4.929226 3.741277 3.288780 3.587606 10.943366 16 C 5.553524 4.228405 4.209031 3.992835 11.062715 17 C 6.158101 5.194246 5.153946 4.760715 11.236621 18 C 6.438823 5.870793 5.529523 5.005378 11.054875 19 C 5.688303 5.371804 4.760354 4.974327 11.293853 20 C 4.773337 4.274050 3.541531 4.482586 11.393580 21 C 5.782198 4.334905 3.762779 2.408299 9.953456 22 C 7.086918 5.395307 5.048081 1.301417 8.877357 23 C 9.194629 7.255796 7.183831 2.306760 7.768977 24 C 9.303120 7.567961 7.258059 1.376907 6.866135 25 C 10.630412 8.981434 8.587113 2.459074 5.390405 26 C 11.808293 10.040075 9.744802 3.736847 4.831879 27 C 13.042197 11.342396 10.981898 4.876310 3.509264 28 C 13.216861 11.692512 11.194060 5.074427 2.595252 29 C 12.183998 10.806028 10.209696 4.228683 3.510613 30 C 10.857540 9.432647 8.869867 2.845153 4.833406 31 C 14.575519 13.098802 12.564730 6.476459 1.159755 32 H 2.150321 2.100299 3.131170 8.566749 16.166469 33 H 2.149884 3.228152 2.129233 7.344522 14.527674 34 H 5.853209 4.203182 4.460217 4.106127 11.182300 35 H 7.479693 6.953244 6.611691 5.421461 10.748633 36 H 6.033218 4.881983 4.038736 2.569391 9.724397 37 H 10.054826 8.033804 8.076881 3.349518 7.731839 38 H 11.850963 9.952671 9.787214 4.090806 5.633324 39 H 13.952030 12.179345 11.880546 5.838950 3.490690 40 H 12.500491 11.281371 10.589230 4.861729 3.493136 41 H 10.081113 8.808340 8.150747 2.477884 5.650070 42 H 3.933008 3.307388 2.068199 4.962142 12.158572 43 H 4.154894 2.792877 2.084976 5.128231 12.475227 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057803 3.615145 1.517752 0.000000 15 C 4.665118 4.126089 2.690407 1.569575 0.000000 16 C 5.054348 5.045632 3.894917 2.590704 1.480374 17 C 5.792056 5.752535 4.993732 3.828187 2.452385 18 C 6.371375 5.898935 5.311702 4.372463 2.813405 19 C 5.845651 4.983864 4.515361 3.891363 2.431946 20 C 4.893555 3.915313 3.184487 2.685755 1.470507 21 C 5.480910 4.795796 2.598837 1.469956 1.583599 22 C 6.613141 6.179076 3.885573 2.621547 2.680581 23 C 8.507389 8.409098 6.088377 4.795002 4.887525 24 C 8.799010 8.383122 6.045442 4.836617 4.720225 25 C 10.198404 9.654531 7.327721 6.190907 5.948851 26 C 11.285725 10.871167 8.492765 7.334804 7.188438 27 C 12.577082 12.064241 9.701473 8.585640 8.356028 28 C 12.885309 12.174735 9.894716 8.853117 8.477994 29 C 11.953526 11.108889 8.921430 7.939133 7.463946 30 C 10.589489 9.805593 7.594237 6.569980 6.133661 31 C 14.281628 13.511550 11.255722 10.248156 9.833326 32 H 1.080193 3.135937 4.463112 4.874482 5.434477 33 H 3.149947 1.079563 2.877022 4.063634 4.431895 34 H 5.117948 5.456203 4.160521 2.759678 2.220106 35 H 7.433667 6.950232 6.347365 5.370231 3.804046 36 H 5.954832 4.895091 2.757273 2.179013 2.211792 37 H 9.280663 9.332885 7.031749 5.736356 5.864531 38 H 11.217912 10.982649 8.579403 7.389059 7.384383 39 H 13.429650 12.999802 10.607471 9.477844 9.305268 40 H 12.378376 11.390178 9.314928 8.419293 7.845088 41 H 9.912725 9.000485 6.897966 5.947642 5.404868 42 H 4.145196 2.666201 1.086451 2.176198 2.903669 43 H 3.903794 3.175358 1.093047 2.120814 3.559832 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770733 2.379687 1.349505 0.000000 20 C 2.440749 2.731049 2.351353 1.335195 0.000000 21 C 2.639733 3.731199 4.051668 3.634796 2.644965 22 C 3.101231 4.133155 4.636587 4.574340 3.861514 23 C 4.748673 5.587712 6.304097 6.610836 6.126783 24 C 4.820584 5.534760 5.942004 6.128598 5.730791 25 C 6.057920 6.586111 6.798571 7.010507 6.774630 26 C 7.172752 7.701320 8.023757 8.331771 8.101815 27 C 8.361911 8.778648 8.965348 9.276310 9.148138 28 C 8.594855 8.893651 8.852228 9.085029 9.063443 29 C 7.698740 7.957140 7.766814 7.897405 7.906108 30 C 6.390209 6.753490 6.663864 6.770601 6.674809 31 C 9.951828 10.174415 10.047324 10.284388 10.336601 32 H 5.584076 6.248949 6.956169 6.584516 5.737136 33 H 5.523385 6.140165 6.039613 4.948779 3.931297 34 H 1.082030 2.111659 3.398284 3.852576 3.429413 35 H 3.306665 2.186947 1.088400 2.159651 3.326932 36 H 3.479171 4.384176 4.366739 3.691851 2.712021 37 H 5.576874 6.360718 7.164731 7.577308 7.136774 38 H 7.271056 7.890271 8.394290 8.754673 8.444485 39 H 9.246296 9.672953 9.930922 10.292218 10.156014 40 H 8.159504 8.315133 7.938115 7.993691 8.096898 41 H 5.799107 6.123673 5.879469 5.861374 5.785019 42 H 4.303933 5.246191 5.267677 4.263360 2.959866 43 H 4.681605 5.881409 6.294674 5.548312 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367337 0.000000 25 C 4.863530 3.588525 2.540011 1.475884 0.000000 26 C 6.093395 4.721547 3.030112 2.508630 1.400381 27 C 7.278538 5.973939 4.411368 3.779826 2.421907 28 C 7.449889 6.309357 5.210814 4.270903 2.795154 29 C 6.489524 5.520479 4.950539 3.764978 2.421746 30 C 5.130022 4.135595 3.768222 2.485830 1.399849 31 C 8.828074 7.727499 6.622265 5.706386 4.230650 32 H 6.306798 7.326948 9.050528 9.462732 10.891034 33 H 5.012073 6.463533 8.798374 8.610865 9.787104 34 H 2.964110 3.082723 4.318830 4.694218 6.024083 35 H 4.879180 5.269226 6.686438 6.235537 6.900043 36 H 1.085153 2.128073 4.478494 3.909083 4.945381 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288634 4.841094 2.739097 2.738034 2.162194 39 H 8.220132 6.866029 5.073354 4.653928 3.404737 40 H 6.950222 6.156216 5.889920 4.632596 3.404626 41 H 4.479543 3.740986 4.033405 2.677372 2.146821 42 H 2.758499 4.154250 6.488569 6.216932 7.366934 43 H 3.075840 4.110072 6.089242 6.142230 7.427017 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920407 13.238155 13.615087 12.733350 11.359455 33 H 11.057747 12.182163 12.177374 11.042216 9.794347 34 H 6.994743 8.256923 8.663533 7.911244 6.583997 35 H 8.078738 8.898754 8.693029 7.617415 6.647300 36 H 6.249348 7.317702 7.317632 6.245737 4.958576 37 H 2.924278 4.254501 5.284136 5.303609 4.303884 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406543 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871012 3.393065 2.145382 1.083350 42 H 8.609841 9.729649 9.773466 8.703654 7.437264 43 H 8.496289 9.720388 9.999850 9.115141 7.800449 31 32 33 34 35 31 C 0.000000 32 H 15.024420 0.000000 33 H 13.466179 4.165298 0.000000 34 H 10.051887 5.513881 6.078191 0.000000 35 H 9.798321 7.985855 7.036789 4.190487 0.000000 36 H 8.635312 6.878204 4.878375 3.973540 5.126617 37 H 6.624222 9.745083 9.776400 5.020596 7.487370 38 H 4.583604 11.783132 11.263377 6.933082 8.520458 39 H 2.674758 14.053469 13.154443 9.060913 9.851817 40 H 2.675944 13.200009 11.229134 8.494887 7.711894 41 H 4.597454 10.727454 8.922360 6.146731 5.894324 42 H 11.080982 5.194392 2.573179 4.780665 6.249041 43 H 11.362388 4.810605 3.530624 4.759374 7.313349 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588343 2.281595 0.000000 39 H 8.308008 4.708999 2.455022 0.000000 40 H 6.575966 6.321251 4.955649 4.301348 0.000000 41 H 4.178290 4.774432 4.294951 4.954973 2.477011 42 H 2.494200 7.495642 8.824406 10.685729 8.980950 43 H 3.216648 6.968727 8.502611 10.572995 9.570465 41 42 43 41 H 0.000000 42 H 6.641659 0.000000 43 H 7.199704 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248762 0.0642521 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8926637133 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8585465909 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000001 0.000002 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2427 2271. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2359 1841. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001507 -0.000000276 0.000000084 2 9 -0.000000288 -0.000002301 -0.000000160 3 9 -0.000001246 0.000001074 -0.000000015 4 8 0.000001377 0.000000552 0.000000067 5 1 0.000001513 0.000000606 0.000000151 6 7 0.000000296 0.000001771 0.000000125 7 7 0.000001154 0.000001248 0.000000111 8 7 0.000000452 0.000001727 0.000000096 9 7 0.000000033 -0.000000052 -0.000000058 10 7 -0.000001444 -0.000001419 -0.000000172 11 6 0.000001027 0.000001351 0.000000127 12 6 -0.000000032 0.000001984 0.000000074 13 6 0.000000355 0.000001735 0.000000122 14 6 0.000000476 0.000000847 0.000000118 15 6 -0.000000397 0.000000054 0.000000020 16 6 0.000000123 -0.000000793 -0.000000015 17 6 -0.000000248 -0.000001541 -0.000000059 18 6 -0.000001484 -0.000001281 -0.000000164 19 6 -0.000001692 -0.000000323 -0.000000172 20 6 -0.000001096 0.000000093 -0.000000044 21 6 0.000000035 0.000000612 0.000000042 22 6 0.000000460 0.000000167 0.000000056 23 6 0.000001297 -0.000000668 0.000000046 24 6 0.000000520 -0.000000408 0.000000014 25 6 0.000000060 -0.000000660 -0.000000009 26 6 0.000000569 -0.000000953 -0.000000036 27 6 0.000000166 -0.000001177 -0.000000057 28 6 -0.000000692 -0.000001042 -0.000000142 29 6 -0.000001195 -0.000000709 -0.000000105 30 6 -0.000000822 -0.000000551 -0.000000079 31 6 -0.000001161 -0.000001204 -0.000000074 32 1 0.000001487 0.000001077 0.000000151 33 1 -0.000000679 0.000002323 0.000000075 34 1 0.000000793 -0.000000882 0.000000016 35 1 -0.000001845 -0.000001803 -0.000000234 36 1 -0.000000482 0.000001013 0.000000012 37 1 0.000001821 -0.000001021 0.000000078 38 1 0.000001272 -0.000001038 0.000000026 39 1 0.000000565 -0.000001394 -0.000000027 40 1 -0.000001911 -0.000000640 -0.000000142 41 1 -0.000001198 -0.000000288 -0.000000087 42 1 -0.000000298 0.000002013 0.000000086 43 1 0.000000853 0.000002176 0.000000153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002323 RMS 0.000000914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000040 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= -9.55D-12 DEPred=-4.68D-11 R= 2.04D-01 Trust test= 2.04D-01 RLast= 6.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-4.06747910D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70975 0.29025 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000664 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 -0.00000 0.00000 0.00000 3.29316 R2 3.24034 0.00000 -0.00000 0.00000 -0.00000 3.24034 R3 2.53644 0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 -0.00000 -0.00000 0.00000 -0.00000 2.60110 R7 2.55982 -0.00000 -0.00000 0.00000 0.00000 2.55982 R8 2.49879 -0.00000 -0.00000 0.00000 0.00000 2.49879 R9 2.55997 0.00000 -0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 0.00000 -0.00000 0.00000 2.49655 R11 2.53378 0.00000 0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 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0.00000 0.00000 2.52315 R32 2.79137 -0.00000 -0.00000 0.00000 0.00000 2.79137 R33 2.05064 -0.00000 -0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 0.00000 0.00000 -0.00000 0.00000 2.58389 R35 2.04104 0.00000 -0.00000 0.00000 0.00000 2.04104 R36 2.78902 -0.00000 0.00000 -0.00000 -0.00000 2.78902 R37 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R38 2.64533 -0.00000 0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 -0.00000 -0.00000 0.00000 0.00000 2.61822 R40 2.04918 -0.00000 -0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 0.00000 -0.00000 0.00000 0.00000 2.64485 R42 2.04842 0.00000 -0.00000 0.00000 0.00000 2.04842 R43 2.64369 0.00000 -0.00000 0.00000 0.00000 2.64369 R44 2.71270 0.00000 -0.00000 0.00000 0.00000 2.71270 R45 2.61928 0.00000 -0.00000 0.00000 0.00000 2.61928 R46 2.04862 -0.00000 -0.00000 0.00000 0.00000 2.04862 R47 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.55370 0.00000 -0.00000 0.00000 0.00000 1.55370 A2 1.86579 0.00000 -0.00000 0.00000 0.00000 1.86579 A3 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-0.00000 -0.00000 -0.00186 D109 0.00092 -0.00000 -0.00000 -0.00000 -0.00000 0.00091 D110 3.14149 0.00000 -0.00000 0.00000 0.00000 3.14149 D111 -3.13895 -0.00000 -0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 -0.00000 0.00000 0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.958110D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695301 5.257314 7.294694 2 9 0 -1.100815 8.022685 3.891035 3 9 0 3.912795 9.708379 3.997478 4 8 0 3.114898 5.640131 4.848026 5 1 0 3.295259 5.419606 3.912544 6 7 0 5.250489 7.453936 0.932545 7 7 0 4.383825 6.031064 2.448316 8 7 0 4.972027 7.081499 3.069412 9 7 0 2.056592 7.510310 8.469262 10 7 0 -0.504619 9.396277 15.391877 11 6 0 4.574684 6.304208 1.169914 12 6 0 5.477665 7.916545 2.150273 13 6 0 4.954540 7.172625 4.519303 14 6 0 3.552133 6.930092 5.046565 15 6 0 2.440559 8.033170 4.940790 16 6 0 1.079874 7.561382 4.598062 17 6 0 0.133643 8.438829 4.214310 18 6 0 0.374079 9.858626 4.381663 19 6 0 1.662513 10.257979 4.341429 20 6 0 2.679084 9.399450 4.452142 21 6 0 3.098859 7.552770 6.298598 22 6 0 2.318456 6.883475 7.359221 23 6 0 1.041589 5.476938 8.864624 24 6 0 1.332575 6.725912 9.338970 25 6 0 0.939176 7.282748 10.647941 26 6 0 0.403083 6.470684 11.655028 27 6 0 0.027919 7.009342 12.875157 28 6 0 0.191210 8.379805 13.107595 29 6 0 0.732404 9.200522 12.112264 30 6 0 1.102057 8.651023 10.894655 31 6 0 -0.193618 8.942247 14.371010 32 1 0 4.213545 5.650004 0.389906 33 1 0 5.989140 8.831484 2.408606 34 1 0 0.850600 6.506703 4.674706 35 1 0 -0.454812 10.488598 4.698980 36 1 0 3.738305 8.328392 6.707346 37 1 0 0.478303 4.686881 9.339042 38 1 0 0.285233 5.404488 11.496225 39 1 0 -0.384978 6.373619 13.649996 40 1 0 0.859473 10.261561 12.294694 41 1 0 1.521753 9.280152 10.118963 42 1 0 5.338647 8.148593 4.802717 43 1 0 5.601552 6.395949 4.935114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201004 0.000000 3 F 5.966648 5.290480 0.000000 4 O 2.854468 4.936055 4.232106 0.000000 5 H 3.745015 5.109006 4.333837 0.977900 0.000000 6 N 7.611928 7.029595 4.033083 4.814731 4.103879 7 N 5.595911 6.010762 4.018012 2.742556 1.924272 8 N 5.649566 6.200025 2.980568 2.947870 2.506853 9 N 2.566346 5.584972 5.317316 4.210811 5.164205 10 N 9.356016 11.597912 12.224699 11.763601 12.729024 11 C 6.848340 6.524488 4.474550 4.012541 3.153010 12 C 6.916853 6.805727 3.011919 4.247658 3.755423 13 C 4.689760 6.146922 2.790624 2.416791 2.488865 14 C 3.361561 4.917208 2.991578 1.376442 1.906189 15 C 3.715057 3.693701 2.421496 2.487966 2.935731 16 C 3.599903 2.338396 3.604960 2.809806 3.156749 17 C 4.695698 1.342226 3.992589 4.137897 4.382075 18 C 5.603878 2.405558 3.562679 5.052256 5.334628 19 C 5.807710 3.582650 2.341822 4.867297 5.124417 20 C 5.119103 4.061769 1.350629 3.805146 4.063249 21 C 2.869024 4.863583 3.256424 2.400542 3.206589 22 C 1.742667 5.001753 4.671543 2.913130 3.869966 23 C 1.714717 5.983921 7.059605 4.523085 5.441085 24 C 2.543111 6.105981 6.639592 4.952188 5.916473 25 C 3.989784 7.096820 7.678200 6.408664 7.374822 26 C 4.706869 8.059157 9.024346 7.374214 8.331597 27 C 6.082050 9.111277 10.059337 8.708559 9.671153 28 C 6.767722 9.313530 9.930233 9.180100 10.146273 29 C 6.299607 8.505093 8.730553 8.433375 9.386104 30 C 4.982863 7.368728 7.522586 7.048313 8.000129 31 C 8.198841 10.559284 11.183012 10.608368 11.574142 32 H 7.360153 6.791903 5.438331 4.591510 3.647645 33 H 7.421967 7.288293 2.757656 4.939309 4.599972 34 H 3.023050 2.592366 4.481786 2.430645 2.781910 35 H 6.223106 2.674102 4.491863 6.022680 6.354225 36 H 3.735018 5.607330 3.046013 3.327530 4.058108 37 H 2.446598 6.580424 8.095893 5.294294 6.157841 38 H 4.434277 8.161801 9.376240 7.229182 8.159209 39 H 6.779644 9.923163 11.079828 9.500622 10.453337 40 H 7.123279 8.914976 8.858475 9.049719 9.981884 41 H 4.918317 6.873586 6.585821 6.600806 7.521221 42 H 5.276686 6.504897 2.261503 3.352535 3.523523 43 H 4.703499 6.975536 3.834483 2.600441 2.705159 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185735 6.622384 6.151587 0.000000 10 N 15.683311 14.239287 13.681922 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815111 15.415071 12 C 1.322301 2.200080 1.340816 7.197110 14.605389 13 C 3.609925 2.432666 1.452858 4.910632 12.367696 14 C 4.481517 2.872431 2.438885 3.779967 11.382652 15 C 4.929224 3.741275 3.288779 3.587607 10.943370 16 C 5.553521 4.228400 4.209028 3.992840 11.062725 17 C 6.158093 5.194238 5.153940 4.760724 11.236640 18 C 6.438814 5.870785 5.529518 5.005387 11.054894 19 C 5.688297 5.371798 4.760351 4.974333 11.293865 20 C 4.773333 4.274047 3.541529 4.482588 11.393584 21 C 5.782198 4.334904 3.762779 2.408299 9.953456 22 C 7.086918 5.395307 5.048081 1.301417 8.877357 23 C 9.194630 7.255797 7.183832 2.306760 7.768977 24 C 9.303121 7.567962 7.258058 1.376907 6.866135 25 C 10.630412 8.981434 8.587112 2.459074 5.390406 26 C 11.808293 10.040076 9.744802 3.736847 4.831879 27 C 13.042197 11.342396 10.981897 4.876310 3.509264 28 C 13.216860 11.692511 11.194058 5.074426 2.595252 29 C 12.183997 10.806027 10.209694 4.228682 3.510613 30 C 10.857539 9.432647 8.869865 2.845153 4.833406 31 C 14.575518 13.098801 12.564729 6.476459 1.159755 32 H 2.150321 2.100299 3.131170 8.566749 16.166470 33 H 2.149884 3.228152 2.129233 7.344521 14.527670 34 H 5.853208 4.203180 4.460215 4.106130 11.182308 35 H 7.479683 6.953236 6.611686 5.421473 10.748660 36 H 6.033217 4.881982 4.038735 2.569390 9.724394 37 H 10.054828 8.033806 8.076882 3.349518 7.731840 38 H 11.850963 9.952673 9.787215 4.090807 5.633324 39 H 13.952030 12.179346 11.880546 5.838950 3.490690 40 H 12.500489 11.281370 10.589227 4.861729 3.493136 41 H 10.081112 8.808339 8.150745 2.477883 5.650070 42 H 3.933008 3.307388 2.068199 4.962141 12.158568 43 H 4.154894 2.792877 2.084976 5.128231 12.475223 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057803 3.615145 1.517752 0.000000 15 C 4.665116 4.126088 2.690407 1.569576 0.000000 16 C 5.054343 5.045629 3.894916 2.590704 1.480374 17 C 5.792046 5.752530 4.993730 3.828186 2.452385 18 C 6.371365 5.898929 5.311701 4.372463 2.813406 19 C 5.845643 4.983860 4.515361 3.891364 2.431946 20 C 4.893551 3.915311 3.184486 2.685755 1.470507 21 C 5.480909 4.795795 2.598837 1.469956 1.583599 22 C 6.613142 6.179075 3.885573 2.621547 2.680581 23 C 8.507390 8.409099 6.088378 4.795003 4.887525 24 C 8.799010 8.383122 6.045442 4.836617 4.720226 25 C 10.198405 9.654530 7.327720 6.190906 5.948853 26 C 11.285725 10.871167 8.492765 7.334804 7.188440 27 C 12.577083 12.064240 9.701472 8.585640 8.356030 28 C 12.885309 12.174733 9.894713 8.853116 8.477997 29 C 11.953526 11.108887 8.921427 7.939132 7.463950 30 C 10.589489 9.805591 7.594234 6.569979 6.133664 31 C 14.281628 13.511548 11.255720 10.248155 9.833329 32 H 1.080193 3.135937 4.463112 4.874482 5.434474 33 H 3.149947 1.079563 2.877022 4.063634 4.431895 34 H 5.117946 5.456202 4.160520 2.759678 2.220106 35 H 7.433656 6.950226 6.347365 5.370231 3.804046 36 H 5.954831 4.895090 2.757274 2.179013 2.211792 37 H 9.280665 9.332886 7.031750 5.736357 5.864531 38 H 11.217913 10.982649 8.579404 7.389060 7.384383 39 H 13.429651 12.999801 10.607470 9.477844 9.305269 40 H 12.378375 11.390174 9.314924 8.419292 7.845092 41 H 9.912724 9.000482 6.897962 5.947642 5.404872 42 H 4.145196 2.666201 1.086451 2.176198 2.903670 43 H 3.903794 3.175358 1.093047 2.120813 3.559833 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770733 2.379687 1.349505 0.000000 20 C 2.440749 2.731049 2.351353 1.335196 0.000000 21 C 2.639734 3.731201 4.051671 3.634798 2.644965 22 C 3.101233 4.133159 4.636592 4.574343 3.861514 23 C 4.748675 5.587716 6.304101 6.610839 6.126784 24 C 4.820589 5.534768 5.942012 6.128603 5.730792 25 C 6.057926 6.586123 6.798583 7.010515 6.774632 26 C 7.172757 7.701330 8.023768 8.331777 8.101816 27 C 8.361917 8.778660 8.965361 9.276318 9.148141 28 C 8.594864 8.893667 8.852245 9.085039 9.063446 29 C 7.698750 7.957158 7.766833 7.897418 7.906112 30 C 6.390218 6.753507 6.663882 6.770612 6.674813 31 C 9.951838 10.174433 10.047342 10.284400 10.336605 32 H 5.584071 6.248938 6.956158 6.584507 5.737132 33 H 5.523383 6.140162 6.039609 4.948776 3.931296 34 H 1.082030 2.111659 3.398284 3.852577 3.429413 35 H 3.306665 2.186947 1.088400 2.159651 3.326932 36 H 3.479172 4.384178 4.366742 3.691854 2.712021 37 H 5.576875 6.360722 7.164735 7.577310 7.136774 38 H 7.271058 7.890277 8.394297 8.754677 8.444486 39 H 9.246301 9.672964 9.930934 10.292225 10.156015 40 H 8.159515 8.315154 7.938138 7.993705 8.096903 41 H 5.799118 6.123691 5.879490 5.861387 5.785024 42 H 4.303933 5.246191 5.267678 4.263362 2.959868 43 H 4.681604 5.881407 6.294674 5.548312 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367337 0.000000 25 C 4.863530 3.588525 2.540011 1.475884 0.000000 26 C 6.093395 4.721547 3.030112 2.508630 1.400381 27 C 7.278538 5.973939 4.411368 3.779826 2.421907 28 C 7.449889 6.309357 5.210814 4.270903 2.795154 29 C 6.489523 5.520479 4.950539 3.764978 2.421746 30 C 5.130021 4.135595 3.768222 2.485830 1.399849 31 C 8.828074 7.727499 6.622265 5.706386 4.230650 32 H 6.306797 7.326949 9.050530 9.462733 10.891035 33 H 5.012073 6.463532 8.798375 8.610864 9.787102 34 H 2.964110 3.082724 4.318831 4.694222 6.024088 35 H 4.879184 5.269232 6.686444 6.235549 6.900059 36 H 1.085153 2.128073 4.478494 3.909082 4.945380 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288634 4.841094 2.739096 2.738034 2.162194 39 H 8.220132 6.866029 5.073354 4.653928 3.404737 40 H 6.950221 6.156215 5.889921 4.632596 3.404626 41 H 4.479542 3.740985 4.033406 2.677372 2.146821 42 H 2.758499 4.154250 6.488569 6.216930 7.366932 43 H 3.075841 4.110073 6.089244 6.142230 7.427016 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920408 13.238156 13.615088 12.733350 11.359456 33 H 11.057746 12.182161 12.177371 11.042212 9.794344 34 H 6.994746 8.256928 8.663540 7.911252 6.584004 35 H 8.078752 8.898771 8.693052 7.617441 6.647324 36 H 6.249347 7.317701 7.317630 6.245734 4.958573 37 H 2.924278 4.254501 5.284137 5.303610 4.303885 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406544 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147741 41 H 3.391760 3.871012 3.393065 2.145382 1.083350 42 H 8.609840 9.729646 9.773462 8.703649 7.437260 43 H 8.496289 9.720387 9.999847 9.115137 7.800445 31 32 33 34 35 31 C 0.000000 32 H 15.024421 0.000000 33 H 13.466175 4.165298 0.000000 34 H 10.051895 5.513878 6.078191 0.000000 35 H 9.798346 7.985842 7.036785 4.190486 0.000000 36 H 8.635310 6.878203 4.878374 3.973540 5.126622 37 H 6.624222 9.745085 9.776401 5.020597 7.487376 38 H 4.583604 11.783133 11.263377 6.933083 8.520468 39 H 2.674758 14.053471 13.154442 9.060917 9.851833 40 H 2.675944 13.200010 11.229129 8.494897 7.711924 41 H 4.597454 10.727454 8.922357 6.146739 5.894350 42 H 11.080978 5.194392 2.573179 4.780665 6.249043 43 H 11.362384 4.810605 3.530623 4.759373 7.313349 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588344 2.281594 0.000000 39 H 8.308008 4.708998 2.455022 0.000000 40 H 6.575962 6.321252 4.955649 4.301348 0.000000 41 H 4.178286 4.774433 4.294951 4.954973 2.477011 42 H 2.494200 7.495642 8.824406 10.685727 8.980944 43 H 3.216650 6.968729 8.502612 10.572995 9.570460 41 42 43 41 H 0.000000 42 H 6.641654 0.000000 43 H 7.199700 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248760 0.0642521 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8925008830 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8583837626 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2008. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2319 1649. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2173. Iteration 1 A^-1*A deviation from orthogonality is 3.87D-15 for 2254 2163. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001584 -0.000000259 0.000000047 2 9 -0.000000380 -0.000002295 -0.000000155 3 9 -0.000001287 0.000001032 -0.000000141 4 8 0.000001375 0.000000505 0.000000109 5 1 0.000001521 0.000000642 0.000000180 6 7 0.000000268 0.000001764 0.000000217 7 7 0.000001124 0.000001183 0.000000101 8 7 0.000000498 0.000001757 0.000000139 9 7 -0.000000005 -0.000000059 -0.000000123 10 7 -0.000001492 -0.000001416 -0.000000234 11 6 0.000001040 0.000001369 0.000000083 12 6 -0.000000040 0.000002022 -0.000000015 13 6 0.000000380 0.000001740 0.000000155 14 6 0.000000395 0.000000858 0.000000010 15 6 -0.000000386 -0.000000001 -0.000000081 16 6 0.000000149 -0.000000778 -0.000000052 17 6 -0.000000184 -0.000001630 0.000000048 18 6 -0.000001511 -0.000001225 -0.000000132 19 6 -0.000001688 -0.000000262 -0.000000171 20 6 -0.000001023 0.000000094 0.000000087 21 6 -0.000000027 0.000000587 0.000000045 22 6 0.000000470 0.000000172 0.000000092 23 6 0.000001329 -0.000000705 0.000000060 24 6 0.000000531 -0.000000365 0.000000015 25 6 0.000000084 -0.000000665 0.000000019 26 6 0.000000631 -0.000000958 -0.000000025 27 6 0.000000199 -0.000001258 -0.000000063 28 6 -0.000000703 -0.000001050 -0.000000188 29 6 -0.000001233 -0.000000665 -0.000000189 30 6 -0.000000841 -0.000000543 -0.000000088 31 6 -0.000001167 -0.000001162 0.000000077 32 1 0.000001490 0.000001074 0.000000162 33 1 -0.000000687 0.000002310 0.000000076 34 1 0.000000804 -0.000000831 -0.000000021 35 1 -0.000001840 -0.000001812 -0.000000170 36 1 -0.000000475 0.000001013 0.000000012 37 1 0.000001825 -0.000001026 0.000000077 38 1 0.000001311 -0.000001040 0.000000047 39 1 0.000000586 -0.000001397 -0.000000002 40 1 -0.000001967 -0.000000622 -0.000000151 41 1 -0.000001234 -0.000000285 -0.000000095 42 1 -0.000000292 0.000002018 0.000000080 43 1 0.000000867 0.000002167 0.000000158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002310 RMS 0.000000920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000061 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= 2.73D-11 DEPred=-5.96D-12 R=-4.58D+00 Trust test=-4.58D+00 RLast= 1.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-8.00725230D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99651177D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004592 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 0.00000 -0.00000 -0.00000 3.29316 R2 3.24034 -0.00000 0.00000 0.00000 0.00000 3.24035 R3 2.53644 0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 -0.00000 0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 -0.00000 0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 0.00000 0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R15 2.19162 -0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 -0.00000 0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 0.00000 0.00000 0.00000 0.00000 2.86814 R19 2.05309 0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R21 2.96607 0.00000 0.00000 -0.00000 -0.00000 2.96606 R22 2.77781 0.00000 0.00000 0.00000 0.00000 2.77782 R23 2.79750 -0.00000 0.00000 0.00000 0.00000 2.79750 R24 2.77886 -0.00000 0.00000 0.00000 0.00000 2.77886 R25 2.99257 -0.00000 0.00000 0.00000 0.00000 2.99257 R26 2.54414 -0.00000 0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 -0.00000 0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R29 2.55019 0.00000 0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 0.00000 0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 0.00000 0.00000 -0.00000 -0.00000 2.52315 R32 2.79137 -0.00000 0.00000 -0.00000 -0.00000 2.79137 R33 2.05064 -0.00000 0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R36 2.78902 0.00000 0.00000 -0.00000 -0.00000 2.78902 R37 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R38 2.64533 0.00000 0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 -0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R42 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R43 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R44 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.55370 0.00000 0.00000 -0.00000 -0.00000 1.55370 A2 1.86579 -0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79392 0.00000 0.00000 0.00000 0.00000 1.79392 A4 1.79324 -0.00000 0.00000 -0.00000 -0.00000 1.79324 A5 1.90961 -0.00000 0.00000 0.00000 0.00000 1.90961 A6 2.09550 -0.00000 0.00000 0.00000 0.00000 2.09550 A7 2.27783 0.00000 0.00000 -0.00000 -0.00000 2.27783 A8 1.94999 -0.00000 0.00000 -0.00000 -0.00000 1.94999 A9 2.00108 -0.00000 0.00000 -0.00000 -0.00000 2.00108 A10 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A11 2.12379 -0.00000 0.00000 -0.00000 -0.00000 2.12379 A12 1.92690 -0.00000 0.00000 -0.00000 -0.00000 1.92690 A13 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A14 2.14415 -0.00000 0.00000 -0.00000 -0.00000 2.14415 A15 1.92601 -0.00000 0.00000 0.00000 0.00000 1.92601 A16 1.88853 0.00000 0.00000 -0.00000 -0.00000 1.88853 A17 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A18 1.96016 0.00000 0.00000 -0.00000 -0.00000 1.96016 A19 1.87680 0.00000 0.00000 0.00000 0.00000 1.87680 A20 1.90688 -0.00000 0.00000 -0.00000 -0.00000 1.90688 A21 1.97487 -0.00000 0.00000 0.00000 0.00000 1.97487 A22 2.00860 0.00000 0.00000 0.00000 0.00000 2.00860 A23 2.00633 -0.00000 0.00000 0.00000 0.00000 2.00633 A24 2.11608 0.00000 0.00000 -0.00000 -0.00000 2.11608 A25 2.10962 0.00000 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-0.00000 -2.58470 D41 2.44943 0.00000 0.00000 0.00002 0.00002 2.44945 D42 -0.10031 -0.00000 0.00000 0.00001 0.00001 -0.10030 D43 0.07800 0.00000 0.00000 -0.00001 -0.00001 0.07799 D44 2.67106 0.00000 0.00000 -0.00000 -0.00000 2.67105 D45 -2.39295 0.00000 0.00000 -0.00001 -0.00001 -2.39296 D46 0.20010 0.00000 0.00000 0.00000 0.00000 0.20011 D47 -2.89969 -0.00000 0.00000 -0.00003 -0.00003 -2.89971 D48 0.25883 -0.00000 0.00000 -0.00002 -0.00002 0.25881 D49 -0.27818 -0.00000 0.00000 -0.00002 -0.00002 -0.27819 D50 2.88034 0.00000 0.00000 -0.00001 -0.00001 2.88033 D51 2.27672 -0.00000 0.00000 -0.00003 -0.00003 2.27670 D52 -0.84794 -0.00000 0.00000 -0.00002 -0.00002 -0.84796 D53 0.06503 0.00000 0.00000 0.00003 0.00003 0.06506 D54 3.09161 0.00000 0.00000 0.00003 0.00003 3.09164 D55 -2.50838 0.00000 0.00000 0.00002 0.00002 -2.50836 D56 0.51820 0.00000 0.00000 0.00001 0.00001 0.51821 D57 1.22660 0.00000 0.00000 0.00004 0.00004 1.22664 D58 -2.03000 0.00000 0.00000 0.00003 0.00003 -2.02997 D59 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3.13567 0.00000 0.00000 -0.00000 -0.00000 3.13567 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D99 3.12443 0.00000 0.00000 0.00000 0.00000 3.12443 D100 -0.01088 0.00000 0.00000 -0.00000 -0.00000 -0.01088 D101 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13395 0.00000 0.00000 -0.00000 -0.00000 3.13395 D104 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00091 0.00000 0.00000 0.00000 0.00000 0.00092 D110 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000290 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-3.036455D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695354 5.257294 7.294703 2 9 0 -1.100835 8.022738 3.891156 3 9 0 3.912791 9.708373 3.997440 4 8 0 3.114895 5.640129 4.848011 5 1 0 3.295253 5.419604 3.912528 6 7 0 5.250480 7.453915 0.932519 7 7 0 4.383822 6.031048 2.448299 8 7 0 4.972023 7.081486 3.069388 9 7 0 2.056609 7.510304 8.469255 10 7 0 -0.504700 9.396298 15.391828 11 6 0 4.574677 6.304187 1.169895 12 6 0 5.477658 7.916530 2.150245 13 6 0 4.954543 7.172617 4.519280 14 6 0 3.552140 6.930087 5.046552 15 6 0 2.440573 8.033171 4.940799 16 6 0 1.079874 7.561401 4.598101 17 6 0 0.133638 8.438863 4.214399 18 6 0 0.374094 9.858656 4.381771 19 6 0 1.662530 10.257994 4.341496 20 6 0 2.679098 9.399454 4.452158 21 6 0 3.098887 7.552758 6.298596 22 6 0 2.318488 6.883463 7.359221 23 6 0 1.041632 5.476922 8.864628 24 6 0 1.332598 6.725903 9.338965 25 6 0 0.939180 7.282745 10.647928 26 6 0 0.403103 6.470680 11.655023 27 6 0 0.027918 7.009343 12.875143 28 6 0 0.191172 8.379814 13.107564 29 6 0 0.732350 9.200532 12.112226 30 6 0 1.102024 8.651028 10.894626 31 6 0 -0.193680 8.942263 14.370969 32 1 0 4.213539 5.649978 0.389890 33 1 0 5.989132 8.831471 2.408573 34 1 0 0.850595 6.506722 4.674731 35 1 0 -0.454778 10.488630 4.699133 36 1 0 3.738344 8.328373 6.707342 37 1 0 0.478351 4.686861 9.339049 38 1 0 0.285282 5.404479 11.496232 39 1 0 -0.384967 6.373620 13.649988 40 1 0 0.859390 10.261577 12.294643 41 1 0 1.521708 9.280158 10.118928 42 1 0 5.338652 8.148586 4.802688 43 1 0 5.601559 6.395942 4.935089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201008 0.000000 3 F 5.966664 5.290473 0.000000 4 O 2.854464 4.936069 4.232106 0.000000 5 H 3.745013 5.109046 4.333833 0.977900 0.000000 6 N 7.611928 7.029672 4.033079 4.814729 4.103875 7 N 5.595908 6.010834 4.018013 2.742556 1.924270 8 N 5.649560 6.200070 2.980568 2.947869 2.506850 9 N 2.566347 5.584893 5.317335 4.210812 5.164206 10 N 9.356015 11.597737 12.224716 11.763603 12.729024 11 C 6.848340 6.524578 4.474549 4.012540 3.153007 12 C 6.916849 6.805778 3.011916 4.247657 3.755419 13 C 4.689749 6.146938 2.790631 2.416793 2.488865 14 C 3.361558 4.917214 2.991585 1.376442 1.906190 15 C 3.715065 3.693701 2.421498 2.487966 2.935738 16 C 3.599915 2.338396 3.604955 2.809813 3.156772 17 C 4.695702 1.342226 3.992584 4.137907 4.382107 18 C 5.603877 2.405559 3.562678 5.052261 5.334655 19 C 5.807711 3.582648 2.341822 4.867299 5.124433 20 C 5.119112 4.061769 1.350629 3.805147 4.063257 21 C 2.869023 4.863570 3.256445 2.400543 3.206591 22 C 1.742666 5.001719 4.671562 2.913130 3.869967 23 C 1.714717 5.983875 7.059621 4.523082 5.441083 24 C 2.543111 6.105899 6.639610 4.952188 5.916473 25 C 3.989784 7.096705 7.678218 6.408664 7.374821 26 C 4.706868 8.059054 9.024364 7.374215 8.331598 27 C 6.082050 9.111151 10.059354 8.708561 9.671154 28 C 6.767721 9.313375 9.930250 9.180101 10.146273 29 C 6.299606 8.504925 8.730570 8.433375 9.386103 30 C 4.982862 7.368577 7.522603 7.048313 8.000127 31 C 8.198841 10.559117 11.183029 10.608369 11.574142 32 H 7.360156 6.792011 5.438330 4.591509 3.647643 33 H 7.421963 7.288329 2.757653 4.939307 4.599968 34 H 3.023068 2.592368 4.481779 2.430652 2.781930 35 H 6.223097 2.674106 4.491863 6.022682 6.354251 36 H 3.735014 5.607314 3.046047 3.327530 4.058110 37 H 2.446598 6.580383 8.095909 5.294290 6.157839 38 H 4.434277 8.161727 9.376257 7.229183 8.159211 39 H 6.779644 9.923047 11.079846 9.500624 10.453339 40 H 7.123278 8.914790 8.858491 9.049719 9.981883 41 H 4.918316 6.873426 6.585837 6.600805 7.521219 42 H 5.276677 6.504899 2.261512 3.352537 3.523522 43 H 4.703481 6.975553 3.834491 2.600448 2.705164 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354679 0.000000 9 N 8.185742 6.622389 6.151592 0.000000 10 N 15.683320 14.239294 13.681935 7.618352 0.000000 11 C 1.354596 1.321116 2.090491 7.815117 15.415077 12 C 1.322300 2.200081 1.340816 7.197116 14.605404 13 C 3.609925 2.432666 1.452857 4.910638 12.367716 14 C 4.481520 2.872436 2.438887 3.779968 11.382657 15 C 4.929242 3.741293 3.288788 3.587593 10.943342 16 C 5.553557 4.228439 4.209050 3.992801 11.062652 17 C 6.158160 5.194300 5.153979 4.760655 11.236506 18 C 6.438887 5.870845 5.529555 5.005311 11.054745 19 C 5.688353 5.371843 4.760378 4.974283 11.293770 20 C 4.773362 4.274072 3.541544 4.482572 11.393549 21 C 5.782206 4.334911 3.762781 2.408299 9.953458 22 C 7.086924 5.395311 5.048082 1.301417 8.877358 23 C 9.194632 7.255796 7.183830 2.306760 7.768976 24 C 9.303125 7.567964 7.258061 1.376907 6.866135 25 C 10.630418 8.981438 8.587118 2.459075 5.390406 26 C 11.808298 10.040078 9.744806 3.736846 4.831879 27 C 13.042203 11.342400 10.981904 4.876310 3.509264 28 C 13.216868 11.692517 11.194068 5.074427 2.595253 29 C 12.184006 10.806034 10.209706 4.228684 3.510613 30 C 10.857547 9.432652 8.869876 2.845155 4.833406 31 C 14.575527 13.098808 12.564741 6.476460 1.159755 32 H 2.150321 2.100299 3.131170 8.566756 16.166472 33 H 2.149884 3.228152 2.129233 7.344528 14.527690 34 H 5.853231 4.203209 4.460230 4.106100 11.182246 35 H 7.479762 6.953297 6.611722 5.421375 10.748460 36 H 6.033226 4.881987 4.038737 2.569398 9.724411 37 H 10.054827 8.033803 8.076879 3.349518 7.731837 38 H 11.850966 9.952674 9.787216 4.090805 5.633325 39 H 13.952036 12.179349 11.880552 5.838950 3.490690 40 H 12.500500 11.281378 10.589242 4.861731 3.493137 41 H 10.081121 8.808346 8.150757 2.477886 5.650070 42 H 3.933008 3.307388 2.068199 4.962149 12.158594 43 H 4.154891 2.792876 2.084976 5.128236 12.475252 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057808 3.615146 1.517752 0.000000 15 C 4.665138 4.126098 2.690405 1.569573 0.000000 16 C 5.054387 5.045653 3.894923 2.590707 1.480375 17 C 5.792122 5.752574 4.993742 3.828190 2.452385 18 C 6.371444 5.898977 5.311707 4.372462 2.813404 19 C 5.845703 4.983897 4.515363 3.891361 2.431943 20 C 4.893582 3.915329 3.184487 2.685755 1.470508 21 C 5.480918 4.795800 2.598833 1.469957 1.583599 22 C 6.613147 6.179079 3.885571 2.621547 2.680578 23 C 8.507391 8.409099 6.088375 4.795002 4.887523 24 C 8.799014 8.383127 6.045446 4.836618 4.720215 25 C 10.198409 9.654537 7.327729 6.190908 5.948836 26 C 11.285729 10.871173 8.492771 7.334806 7.188426 27 C 12.577087 12.064248 9.701482 8.585642 8.356012 28 C 12.885313 12.174744 9.894729 8.853120 8.477972 29 C 11.953531 11.108900 8.921445 7.939136 7.463921 30 C 10.589494 9.805603 7.594250 6.569982 6.133638 31 C 14.281633 13.511562 11.255738 10.248160 9.833303 32 H 1.080193 3.135937 4.463113 4.874487 5.434500 33 H 3.149948 1.079563 2.877021 4.063635 4.431898 34 H 5.117977 5.456217 4.160526 2.759680 2.220106 35 H 7.433741 6.950275 6.347365 5.370225 3.804042 36 H 5.954839 4.895096 2.757268 2.179014 2.211793 37 H 9.280664 9.332884 7.031746 5.736355 5.864530 38 H 11.217916 10.982652 8.579404 7.389060 7.384376 39 H 13.429655 12.999809 10.607478 9.477846 9.305254 40 H 12.378381 11.390191 9.314946 8.419296 7.845059 41 H 9.912730 9.000495 6.897981 5.947645 5.404841 42 H 4.145197 2.666201 1.086451 2.176197 2.903662 43 H 3.903792 3.175357 1.093047 2.120814 3.559829 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412946 1.449705 0.000000 19 C 2.770730 2.379685 1.349504 0.000000 20 C 2.440749 2.731049 2.351354 1.335195 0.000000 21 C 2.639729 3.731188 4.051651 3.634784 2.644966 22 C 3.101217 4.133128 4.636556 4.574320 3.861511 23 C 4.748660 5.587681 6.304063 6.610816 6.126781 24 C 4.820552 5.534701 5.941940 6.128558 5.730779 25 C 6.057876 6.586031 6.798483 7.010451 6.774611 26 C 7.172715 7.701250 8.023679 8.331721 8.101799 27 C 8.361866 8.778564 8.965254 9.276250 9.148118 28 C 8.594798 8.893547 8.852112 9.084954 9.063415 29 C 7.698675 7.957026 7.766685 7.897322 7.906076 30 C 6.390149 6.753385 6.663747 6.770525 6.674781 31 C 9.951768 10.174304 10.047200 10.284308 10.336571 32 H 5.584123 6.249027 6.956251 6.584576 5.737168 33 H 5.523398 6.140192 6.039642 4.948802 3.931306 34 H 1.082030 2.111659 3.398285 3.852574 3.429412 35 H 3.306665 2.186948 1.088400 2.159651 3.326932 36 H 3.479168 4.384163 4.366718 3.691838 2.712024 37 H 5.576863 6.360691 7.164700 7.577290 7.136773 38 H 7.271032 7.890220 8.394232 8.754637 8.444475 39 H 9.246256 9.672876 9.930835 10.292163 10.155996 40 H 8.159432 8.315007 7.937972 7.993597 8.096862 41 H 5.799041 6.123559 5.879340 5.861289 5.784986 42 H 4.303931 5.246190 5.267670 4.263351 2.959859 43 H 4.681611 5.881418 6.294675 5.548309 4.218422 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863531 3.588525 2.540011 1.475884 0.000000 26 C 6.093394 4.721547 3.030112 2.508630 1.400381 27 C 7.278538 5.973939 4.411368 3.779825 2.421907 28 C 7.449891 6.309357 5.210813 4.270903 2.795154 29 C 6.489526 5.520479 4.950538 3.764978 2.421746 30 C 5.130024 4.135596 3.768221 2.485830 1.399849 31 C 8.828076 7.727500 6.622264 5.706386 4.230651 32 H 6.306808 7.326956 9.050532 9.462737 10.891038 33 H 5.012076 6.463535 8.798375 8.610869 9.787111 34 H 2.964110 3.082715 4.318821 4.694193 6.024047 35 H 4.879155 5.269184 6.686390 6.235453 6.899926 36 H 1.085153 2.128074 4.478494 3.909087 4.945389 37 H 4.932031 3.482942 1.080072 2.210753 2.943491 38 H 6.288632 4.841093 2.739097 2.738034 2.162194 39 H 8.220132 6.866029 5.073354 4.653928 3.404737 40 H 6.950225 6.156217 5.889919 4.632596 3.404626 41 H 4.479546 3.740987 4.033404 2.677372 2.146821 42 H 2.758495 4.154249 6.488569 6.216937 7.366944 43 H 3.075832 4.110067 6.089237 6.142233 7.427027 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399594 0.000000 29 C 2.787388 2.424784 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920411 13.238158 13.615090 12.733352 11.359458 33 H 11.057753 12.182172 12.177387 11.042230 9.794359 34 H 6.994714 8.256887 8.663486 7.911190 6.583946 35 H 8.078632 8.898627 8.692874 7.617244 6.647145 36 H 6.249352 7.317709 7.317644 6.245753 4.958592 37 H 2.924279 4.254500 5.284135 5.303607 4.303882 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406544 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147741 41 H 3.391760 3.871012 3.393065 2.145382 1.083350 42 H 8.609849 9.729660 9.773483 8.703674 7.437282 43 H 8.496296 9.720401 9.999870 9.115164 7.800468 31 32 33 34 35 31 C 0.000000 32 H 15.024423 0.000000 33 H 13.466193 4.165298 0.000000 34 H 10.051836 5.513916 6.078199 0.000000 35 H 9.798155 7.985944 7.036819 4.190487 0.000000 36 H 8.635326 6.878213 4.878378 3.973540 5.126586 37 H 6.624220 9.745084 9.776400 5.020589 7.487327 38 H 4.583605 11.783136 11.263380 6.933065 8.520377 39 H 2.674758 14.053473 13.154451 9.060881 9.851699 40 H 2.675945 13.200011 11.229151 8.494826 7.711703 41 H 4.597455 10.727457 8.922374 6.146675 5.894156 42 H 11.081002 5.194392 2.573178 4.780664 6.249028 43 H 11.362411 4.810602 3.530622 4.759382 7.313343 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588342 2.281598 0.000000 39 H 8.308013 4.708999 2.455022 0.000000 40 H 6.575985 6.321249 4.955650 4.301348 0.000000 41 H 4.178311 4.774430 4.294951 4.954973 2.477012 42 H 2.494196 7.495641 8.824409 10.685739 8.980974 43 H 3.216635 6.968722 8.502611 10.573006 9.570493 41 42 43 41 H 0.000000 42 H 6.641680 0.000000 43 H 7.199727 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248772 0.0642524 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8933302108 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8592130820 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000007 -0.000002 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 44. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 2426 2013. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 44. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1955 1831. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 4 cycles NFock= 4 Conv=0.86D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001406 -0.000000315 0.000000077 2 9 -0.000000049 -0.000002245 -0.000000120 3 9 -0.000001355 0.000001003 0.000000067 4 8 0.000001380 0.000000575 0.000000129 5 1 0.000001527 0.000000676 0.000000071 6 7 0.000000343 0.000001816 -0.000000000 7 7 0.000001140 0.000001432 0.000000216 8 7 0.000000461 0.000001605 0.000000081 9 7 0.000000056 0.000000012 0.000000111 10 7 -0.000001461 -0.000001388 -0.000000078 11 6 0.000001068 0.000001369 0.000000174 12 6 -0.000000175 0.000001851 0.000000140 13 6 0.000000381 0.000001720 0.000000022 14 6 0.000000573 0.000000808 0.000000136 15 6 -0.000000026 0.000000173 0.000000070 16 6 0.000000093 -0.000000903 -0.000000016 17 6 -0.000000755 -0.000001341 -0.000000186 18 6 -0.000001356 -0.000001315 -0.000000255 19 6 -0.000001611 -0.000000607 -0.000000100 20 6 -0.000001138 0.000000386 -0.000000114 21 6 0.000000094 0.000000684 0.000000016 22 6 0.000000378 0.000000069 0.000000011 23 6 0.000001359 -0.000000627 0.000000049 24 6 0.000000434 -0.000000501 0.000000011 25 6 0.000000057 -0.000000653 -0.000000079 26 6 0.000000528 -0.000000950 0.000000061 27 6 0.000000187 -0.000000996 -0.000000040 28 6 -0.000000747 -0.000000998 0.000000025 29 6 -0.000001263 -0.000000850 0.000000016 30 6 -0.000000820 -0.000000479 -0.000000031 31 6 -0.000001035 -0.000001359 -0.000000480 32 1 0.000001467 0.000001087 0.000000117 33 1 -0.000000683 0.000002349 0.000000052 34 1 0.000000749 -0.000001080 0.000000041 35 1 -0.000001868 -0.000001824 -0.000000261 36 1 -0.000000502 0.000001035 0.000000029 37 1 0.000001861 -0.000000990 0.000000070 38 1 0.000001288 -0.000001063 0.000000018 39 1 0.000000586 -0.000001385 -0.000000064 40 1 -0.000001900 -0.000000647 -0.000000156 41 1 -0.000001183 -0.000000292 -0.000000100 42 1 -0.000000291 0.000001981 0.000000060 43 1 0.000000802 0.000002180 0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002349 RMS 0.000000916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000071 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= -2.46D-11 DEPred=-3.04D-11 R= 8.09D-01 Trust test= 8.09D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-1.11788689D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40759 0.59241 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002460 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24035 0.00000 -0.00000 0.00000 -0.00000 3.24035 R3 2.53644 -0.00000 -0.00000 0.00000 -0.00000 2.53644 R4 2.55232 -0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 0.00000 0.00000 -0.00000 0.00000 1.84796 R6 2.60110 -0.00000 -0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 -0.00000 0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 0.00000 0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 -0.00000 -0.00000 0.00000 -0.00000 2.55997 R10 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 -0.00000 -0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 0.00000 0.00000 -0.00000 0.00000 2.45932 R14 2.60198 -0.00000 -0.00000 0.00000 -0.00000 2.60198 R15 2.19162 0.00000 0.00000 0.00000 0.00000 2.19162 R16 2.04127 0.00000 0.00000 0.00000 0.00000 2.04127 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 -0.00000 -0.00000 0.00000 0.00000 2.86814 R19 2.05309 -0.00000 -0.00000 0.00000 -0.00000 2.05309 R20 2.06556 -0.00000 -0.00000 0.00000 -0.00000 2.06556 R21 2.96606 -0.00000 0.00000 0.00000 0.00000 2.96607 R22 2.77782 0.00000 -0.00000 0.00000 -0.00000 2.77781 R23 2.79750 0.00000 -0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 -0.00000 -0.00000 0.00000 -0.00000 2.77886 R25 2.99257 0.00000 -0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 0.00000 0.00000 -0.00000 0.00000 2.54414 R27 2.04474 0.00000 0.00000 -0.00000 0.00000 2.04474 R28 2.73954 -0.00000 -0.00000 0.00000 -0.00000 2.73954 R29 2.55019 0.00000 0.00000 0.00000 0.00000 2.55019 R30 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R31 2.52315 -0.00000 0.00000 0.00000 0.00000 2.52315 R32 2.79137 0.00000 0.00000 0.00000 0.00000 2.79137 R33 2.05064 -0.00000 0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 -0.00000 -0.00000 0.00000 -0.00000 2.58389 R35 2.04104 -0.00000 -0.00000 0.00000 -0.00000 2.04104 R36 2.78902 -0.00000 0.00000 0.00000 0.00000 2.78902 R37 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R38 2.64533 0.00000 0.00000 0.00000 0.00000 2.64533 R39 2.61822 -0.00000 -0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R41 2.64485 -0.00000 -0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 -0.00000 -0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 -0.00000 -0.00000 -0.00000 -0.00000 2.64369 R44 2.71270 -0.00000 -0.00000 -0.00000 -0.00000 2.71270 R45 2.61928 -0.00000 -0.00000 -0.00000 -0.00000 2.61928 R46 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 0.00000 -0.00000 0.00000 0.00000 2.04723 A1 1.55370 -0.00000 0.00000 -0.00000 0.00000 1.55370 A2 1.86579 -0.00000 -0.00000 -0.00000 -0.00000 1.86579 A3 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-0.00186 D109 0.00092 -0.00000 -0.00000 0.00000 -0.00000 0.00092 D110 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D111 -3.13895 -0.00000 -0.00000 0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.572491D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695328 5.257304 7.294699 2 9 0 -1.100822 8.022709 3.891089 3 9 0 3.912796 9.708375 3.997463 4 8 0 3.114897 5.640130 4.848020 5 1 0 3.295254 5.419606 3.912537 6 7 0 5.250482 7.453928 0.932533 7 7 0 4.383818 6.031060 2.448307 8 7 0 4.972024 7.081493 3.069400 9 7 0 2.056601 7.510307 8.469260 10 7 0 -0.504662 9.396287 15.391852 11 6 0 4.574675 6.304202 1.169904 12 6 0 5.477662 7.916538 2.150260 13 6 0 4.954542 7.172620 4.519292 14 6 0 3.552137 6.930089 5.046560 15 6 0 2.440566 8.033171 4.940796 16 6 0 1.079876 7.561391 4.598081 17 6 0 0.133643 8.438845 4.214350 18 6 0 0.374088 9.858640 4.381709 19 6 0 1.662523 10.257985 4.341457 20 6 0 2.679093 9.399451 4.452150 21 6 0 3.098873 7.552764 6.298598 22 6 0 2.318473 6.883470 7.359223 23 6 0 1.041611 5.476930 8.864627 24 6 0 1.332588 6.725907 9.338969 25 6 0 0.939179 7.282746 10.647936 26 6 0 0.403095 6.470681 11.655027 27 6 0 0.027919 7.009342 12.875151 28 6 0 0.191190 8.379809 13.107581 29 6 0 0.732376 9.200527 12.112246 30 6 0 1.102041 8.651025 10.894642 31 6 0 -0.193651 8.942255 14.370990 32 1 0 4.213533 5.649997 0.389897 33 1 0 5.989139 8.831476 2.408591 34 1 0 0.850598 6.506712 4.674721 35 1 0 -0.454794 10.488613 4.699044 36 1 0 3.738325 8.328383 6.707345 37 1 0 0.478328 4.686871 9.339047 38 1 0 0.285260 5.404483 11.496230 39 1 0 -0.384972 6.373619 13.649994 40 1 0 0.859430 10.261569 12.294670 41 1 0 1.521731 9.280155 10.118947 42 1 0 5.338651 8.148588 4.802704 43 1 0 5.601555 6.395943 4.935100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201008 0.000000 3 F 5.966655 5.290478 0.000000 4 O 2.854465 4.936060 4.232105 0.000000 5 H 3.745013 5.109020 4.333833 0.977900 0.000000 6 N 7.611928 7.029625 4.033080 4.814731 4.103878 7 N 5.595909 6.010787 4.018009 2.742555 1.924271 8 N 5.649562 6.200042 2.980566 2.947870 2.506852 9 N 2.566347 5.584938 5.317324 4.210811 5.164205 10 N 9.356015 11.597831 12.224707 11.763602 12.729023 11 C 6.848339 6.524521 4.474547 4.012541 3.153009 12 C 6.916851 6.805748 3.011917 4.247658 3.755422 13 C 4.689755 6.146928 2.790626 2.416792 2.488865 14 C 3.361559 4.917211 2.991580 1.376442 1.906189 15 C 3.715061 3.693701 2.421497 2.487966 2.935733 16 C 3.599909 2.338396 3.604958 2.809809 3.156757 17 C 4.695702 1.342226 3.992587 4.137901 4.382086 18 C 5.603881 2.405559 3.562678 5.052258 5.334637 19 C 5.807713 3.582649 2.341822 4.867298 5.124422 20 C 5.119108 4.061769 1.350629 3.805146 4.063251 21 C 2.869023 4.863578 3.256433 2.400542 3.206590 22 C 1.742666 5.001739 4.671551 2.913129 3.869966 23 C 1.714717 5.983903 7.059612 4.523083 5.441083 24 C 2.543111 6.105946 6.639599 4.952188 5.916472 25 C 3.989784 7.096770 7.678208 6.408663 7.374821 26 C 4.706869 8.059113 9.024354 7.374214 8.331596 27 C 6.082050 9.111221 10.059344 8.708560 9.671153 28 C 6.767722 9.313460 9.930241 9.180100 10.146272 29 C 6.299606 8.505016 8.730561 8.433375 9.386103 30 C 4.982862 7.368659 7.522593 7.048313 8.000127 31 C 8.198841 10.559207 11.183019 10.608368 11.574141 32 H 7.360153 6.791942 5.438327 4.591509 3.647644 33 H 7.421966 7.288310 2.757656 4.939309 4.599971 34 H 3.023058 2.592367 4.481783 2.430648 2.781918 35 H 6.223106 2.674104 4.491863 6.022681 6.354234 36 H 3.735016 5.607324 3.046028 3.327530 4.058109 37 H 2.446598 6.580408 8.095900 5.294292 6.157839 38 H 4.434277 8.161771 9.376247 7.229182 8.159209 39 H 6.779644 9.923112 11.079835 9.500622 10.453337 40 H 7.123279 8.914890 8.858482 9.049719 9.981883 41 H 4.918317 6.873512 6.585828 6.600805 7.521219 42 H 5.276682 6.504898 2.261507 3.352536 3.523523 43 H 4.703490 6.975542 3.834486 2.600443 2.705161 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185738 6.622385 6.151590 0.000000 10 N 15.683315 14.239289 13.681929 7.618351 0.000000 11 C 1.354596 1.321116 2.090491 7.815112 15.415073 12 C 1.322300 2.200080 1.340816 7.197113 14.605397 13 C 3.609925 2.432666 1.452858 4.910635 12.367707 14 C 4.481518 2.872432 2.438886 3.779968 11.382655 15 C 4.929231 3.741280 3.288782 3.587600 10.943356 16 C 5.553535 4.228413 4.209036 3.992822 11.062689 17 C 6.158119 5.194259 5.153955 4.760694 11.236578 18 C 6.438841 5.870805 5.529531 5.005356 11.054828 19 C 5.688317 5.371812 4.760360 4.974313 11.293824 20 C 4.773344 4.274054 3.541534 4.482581 11.393568 21 C 5.782201 4.334906 3.762779 2.408299 9.953457 22 C 7.086921 5.395308 5.048081 1.301417 8.877358 23 C 9.194631 7.255795 7.183830 2.306760 7.768976 24 C 9.303123 7.567962 7.258060 1.376907 6.866135 25 C 10.630414 8.981435 8.587115 2.459075 5.390406 26 C 11.808295 10.040076 9.744804 3.736847 4.831879 27 C 13.042200 11.342397 10.981900 4.876310 3.509264 28 C 13.216864 11.692513 11.194063 5.074427 2.595252 29 C 12.184001 10.806029 10.209700 4.228683 3.510613 30 C 10.857542 9.432648 8.869871 2.845154 4.833406 31 C 14.575522 13.098803 12.564735 6.476460 1.159755 32 H 2.150321 2.100299 3.131170 8.566750 16.166469 33 H 2.149884 3.228152 2.129233 7.344525 14.527682 34 H 5.853219 4.203190 4.460222 4.106114 11.182275 35 H 7.479713 6.953256 6.611699 5.421434 10.748572 36 H 6.033221 4.881983 4.038736 2.569394 9.724404 37 H 10.054827 8.033803 8.076880 3.349518 7.731838 38 H 11.850965 9.952672 9.787215 4.090806 5.633325 39 H 13.952033 12.179346 11.880549 5.838950 3.490690 40 H 12.500494 11.281373 10.589235 4.861730 3.493137 41 H 10.081116 8.808341 8.150751 2.477885 5.650070 42 H 3.933008 3.307388 2.068199 4.962145 12.158583 43 H 4.154893 2.792878 2.084976 5.128235 12.475240 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057805 3.615146 1.517752 0.000000 15 C 4.665123 4.126093 2.690406 1.569575 0.000000 16 C 5.054359 5.045640 3.894918 2.590705 1.480374 17 C 5.792074 5.752548 4.993734 3.828188 2.452385 18 C 6.371393 5.898948 5.311703 4.372463 2.813405 19 C 5.845663 4.983874 4.515361 3.891363 2.431945 20 C 4.893561 3.915318 3.184486 2.685755 1.470508 21 C 5.480913 4.795798 2.598836 1.469956 1.583599 22 C 6.613143 6.179077 3.885573 2.621547 2.680580 23 C 8.507390 8.409099 6.088377 4.795002 4.887524 24 C 8.799011 8.383125 6.045444 4.836617 4.720221 25 C 10.198406 9.654534 7.327725 6.190907 5.948845 26 C 11.285726 10.871170 8.492768 7.334805 7.188433 27 C 12.577083 12.064245 9.701477 8.585641 8.356021 28 C 12.885310 12.174739 9.894722 8.853118 8.477985 29 C 11.953527 11.108894 8.921437 7.939135 7.463936 30 C 10.589490 9.805598 7.594243 6.569981 6.133651 31 C 14.281629 13.511555 11.255730 10.248158 9.833316 32 H 1.080193 3.135937 4.463113 4.874483 5.434483 33 H 3.149947 1.079563 2.877021 4.063635 4.431898 34 H 5.117958 5.456210 4.160522 2.759679 2.220106 35 H 7.433686 6.950245 6.347365 5.370229 3.804045 36 H 5.954834 4.895093 2.757272 2.179013 2.211792 37 H 9.280664 9.332885 7.031748 5.736356 5.864530 38 H 11.217914 10.982650 8.579404 7.389060 7.384380 39 H 13.429652 12.999805 10.607475 9.477845 9.305262 40 H 12.378377 11.390184 9.314937 8.419295 7.845076 41 H 9.912726 9.000489 6.897973 5.947644 5.404857 42 H 4.145197 2.666201 1.086451 2.176198 2.903668 43 H 3.903794 3.175357 1.093047 2.120814 3.559831 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770732 2.379686 1.349505 0.000000 20 C 2.440749 2.731049 2.351353 1.335195 0.000000 21 C 2.639732 3.731196 4.051664 3.634793 2.644965 22 C 3.101226 4.133146 4.636578 4.574334 3.861513 23 C 4.748669 5.587703 6.304088 6.610831 6.126783 24 C 4.820572 5.534740 5.941983 6.128586 5.730787 25 C 6.057903 6.586083 6.798541 7.010489 6.774623 26 C 7.172738 7.701295 8.023732 8.331755 8.101809 27 C 8.361893 8.778618 8.965316 9.276290 9.148131 28 C 8.594833 8.893613 8.852188 9.085003 9.063432 29 C 7.698714 7.957098 7.766768 7.897376 7.906096 30 C 6.390185 6.753452 6.663823 6.770575 6.674798 31 C 9.951804 10.174374 10.047280 10.284360 10.336589 32 H 5.584089 6.248969 6.956189 6.584530 5.737143 33 H 5.523391 6.140176 6.039624 4.948788 3.931302 34 H 1.082030 2.111659 3.398285 3.852576 3.429413 35 H 3.306665 2.186947 1.088400 2.159651 3.326932 36 H 3.479170 4.384172 4.366734 3.691849 2.712023 37 H 5.576870 6.360710 7.164723 7.577304 7.136774 38 H 7.271047 7.890254 8.394273 8.754662 8.444482 39 H 9.246280 9.672925 9.930893 10.292200 10.156007 40 H 8.159475 8.315086 7.938064 7.993658 8.096884 41 H 5.799081 6.123631 5.879424 5.861345 5.785007 42 H 4.303933 5.246191 5.267675 4.263358 2.959865 43 H 4.681606 5.881411 6.294674 5.548311 4.218423 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863531 3.588525 2.540011 1.475884 0.000000 26 C 6.093395 4.721547 3.030112 2.508630 1.400381 27 C 7.278538 5.973939 4.411368 3.779825 2.421907 28 C 7.449890 6.309357 5.210814 4.270903 2.795154 29 C 6.489525 5.520479 4.950538 3.764978 2.421746 30 C 5.130023 4.135595 3.768222 2.485830 1.399849 31 C 8.828075 7.727499 6.622264 5.706386 4.230650 32 H 6.306801 7.326950 9.050530 9.462733 10.891034 33 H 5.012075 6.463534 8.798376 8.610867 9.787108 34 H 2.964109 3.082718 4.318825 4.694207 6.024067 35 H 4.879174 5.269214 6.686425 6.235511 6.900005 36 H 1.085153 2.128074 4.478494 3.909085 4.945385 37 H 4.932031 3.482942 1.080072 2.210753 2.943491 38 H 6.288633 4.841093 2.739097 2.738034 2.162194 39 H 8.220132 6.866029 5.073354 4.653928 3.404737 40 H 6.950223 6.156216 5.889920 4.632596 3.404626 41 H 4.479545 3.740986 4.033405 2.677372 2.146821 42 H 2.758498 4.154250 6.488569 6.216934 7.366938 43 H 3.075838 4.110071 6.089241 6.142233 7.427023 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424784 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920408 13.238155 13.615087 12.733349 11.359455 33 H 11.057750 12.182168 12.177380 11.042223 9.794353 34 H 6.994729 8.256906 8.663512 7.911220 6.583974 35 H 8.078704 8.898712 8.692976 7.617355 6.647247 36 H 6.249350 7.317705 7.317638 6.245744 4.958583 37 H 2.924278 4.254500 5.284135 5.303608 4.303883 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406544 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147741 41 H 3.391760 3.871012 3.393065 2.145382 1.083350 42 H 8.609845 9.729654 9.773474 8.703663 7.437272 43 H 8.496293 9.720396 9.999860 9.115153 7.800459 31 32 33 34 35 31 C 0.000000 32 H 15.024420 0.000000 33 H 13.466186 4.165298 0.000000 34 H 10.051864 5.513892 6.078197 0.000000 35 H 9.798263 7.985877 7.036800 4.190487 0.000000 36 H 8.635319 6.878206 4.878377 3.973539 5.126609 37 H 6.624221 9.745084 9.776401 5.020592 7.487360 38 H 4.583604 11.783134 11.263379 6.933073 8.520434 39 H 2.674758 14.053470 13.154447 9.060898 9.851779 40 H 2.675944 13.200008 11.229142 8.494860 7.711826 41 H 4.597454 10.727453 8.922367 6.146707 5.894265 42 H 11.080992 5.194392 2.573179 4.780665 6.249038 43 H 11.362400 4.810604 3.530622 4.759376 7.313347 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588343 2.281596 0.000000 39 H 8.308011 4.708998 2.455022 0.000000 40 H 6.575974 6.321250 4.955649 4.301348 0.000000 41 H 4.178299 4.774431 4.294951 4.954973 2.477012 42 H 2.494199 7.495641 8.824407 10.685734 8.980961 43 H 3.216644 6.968725 8.502612 10.573002 9.570479 41 42 43 41 H 0.000000 42 H 6.641669 0.000000 43 H 7.199716 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248767 0.0642522 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8929797680 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8588626409 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000001 0.000000 -0.000002 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2687. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2864 1719. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 463. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2705 1730. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001535 -0.000000332 0.000000090 2 9 -0.000000116 -0.000002284 -0.000000092 3 9 -0.000001439 0.000000967 0.000000038 4 8 0.000001359 0.000000585 0.000000118 5 1 0.000001512 0.000000615 0.000000120 6 7 0.000000248 0.000001728 -0.000000007 7 7 0.000001200 0.000001324 0.000000135 8 7 0.000000423 0.000001601 0.000000164 9 7 -0.000000035 -0.000000007 0.000000023 10 7 -0.000001496 -0.000001360 -0.000000081 11 6 0.000001077 0.000001395 0.000000149 12 6 -0.000000086 0.000001968 0.000000115 13 6 0.000000265 0.000001741 0.000000168 14 6 0.000000506 0.000000830 0.000000095 15 6 0.000000052 0.000000227 0.000000003 16 6 0.000000001 -0.000000821 -0.000000085 17 6 -0.000000625 -0.000001300 -0.000000169 18 6 -0.000001192 -0.000001239 -0.000000153 19 6 -0.000001699 -0.000000743 -0.000000028 20 6 -0.000001202 0.000000454 -0.000000232 21 6 0.000000112 0.000000599 -0.000000011 22 6 0.000000455 0.000000128 0.000000041 23 6 0.000001339 -0.000000639 0.000000072 24 6 0.000000474 -0.000000448 0.000000006 25 6 0.000000088 -0.000000625 -0.000000048 26 6 0.000000570 -0.000000957 0.000000024 27 6 0.000000200 -0.000001040 -0.000000012 28 6 -0.000000765 -0.000001001 0.000000032 29 6 -0.000001276 -0.000000790 -0.000000050 30 6 -0.000000830 -0.000000520 -0.000000064 31 6 -0.000001034 -0.000001373 -0.000000431 32 1 0.000001497 0.000001084 0.000000155 33 1 -0.000000656 0.000002383 0.000000078 34 1 0.000000761 -0.000001104 -0.000000001 35 1 -0.000001848 -0.000001840 -0.000000175 36 1 -0.000000515 0.000001018 0.000000028 37 1 0.000001838 -0.000001013 0.000000071 38 1 0.000001312 -0.000001063 0.000000030 39 1 0.000000604 -0.000001392 -0.000000057 40 1 -0.000001944 -0.000000642 -0.000000174 41 1 -0.000001221 -0.000000292 -0.000000094 42 1 -0.000000298 0.000001988 0.000000055 43 1 0.000000851 0.000002190 0.000000153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002383 RMS 0.000000920 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 0.000000044 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= 3.37D-11 DEPred=-3.57D-11 R=-9.42D-01 Trust test=-9.42D-01 RLast= 7.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-1.86962461D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99651163D-03 Skip linear search -- no minimum in search direction. 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 3.29316 0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24035 0.00000 0.00000 0.00000 0.00000 3.24035 R3 2.53644 -0.00000 0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 -0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 0.00000 0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 -0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 -0.00000 0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 0.00000 0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R14 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 0.00000 0.00000 0.00000 0.00000 2.19162 R16 2.04127 -0.00000 0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 -0.00000 0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 -0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 -0.00000 0.00000 -0.00000 -0.00000 2.96606 R22 2.77781 -0.00000 0.00000 0.00000 0.00000 2.77782 R23 2.79750 0.00000 0.00000 0.00000 0.00000 2.79750 R24 2.77886 -0.00000 0.00000 0.00000 0.00000 2.77886 R25 2.99257 -0.00000 0.00000 0.00000 0.00000 2.99257 R26 2.54414 0.00000 0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R28 2.73954 -0.00000 0.00000 0.00000 0.00000 2.73954 R29 2.55019 -0.00000 0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 0.00000 0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 -0.00000 0.00000 -0.00000 -0.00000 2.52315 R32 2.79137 0.00000 0.00000 0.00000 0.00000 2.79137 R33 2.05064 -0.00000 0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R35 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R36 2.78902 -0.00000 0.00000 -0.00000 -0.00000 2.78902 R37 2.64634 0.00000 0.00000 -0.00000 -0.00000 2.64634 R38 2.64533 -0.00000 0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 -0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R41 2.64485 -0.00000 0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R44 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.55370 -0.00000 0.00000 0.00000 0.00000 1.55370 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79392 -0.00000 0.00000 -0.00000 -0.00000 1.79392 A4 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A5 1.90961 -0.00000 0.00000 -0.00000 -0.00000 1.90961 A6 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A7 2.27783 0.00000 0.00000 -0.00000 -0.00000 2.27783 A8 1.94999 0.00000 0.00000 0.00000 0.00000 1.94999 A9 2.00108 0.00000 0.00000 0.00000 0.00000 2.00108 A10 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A11 2.12379 -0.00000 0.00000 -0.00000 -0.00000 2.12379 A12 1.92690 0.00000 0.00000 0.00000 0.00000 1.92690 A13 2.21214 -0.00000 0.00000 -0.00000 -0.00000 2.21214 A14 2.14415 -0.00000 0.00000 -0.00000 -0.00000 2.14415 A15 1.92601 0.00000 0.00000 0.00000 0.00000 1.92601 A16 1.88853 -0.00000 0.00000 -0.00000 -0.00000 1.88853 A17 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A18 1.96016 -0.00000 0.00000 -0.00000 -0.00000 1.96016 A19 1.87680 0.00000 0.00000 0.00000 0.00000 1.87680 A20 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A21 1.97487 0.00000 0.00000 0.00000 0.00000 1.97487 A22 2.00860 0.00000 0.00000 0.00000 0.00000 2.00860 A23 2.00633 0.00000 0.00000 -0.00000 -0.00000 2.00633 A24 2.11608 -0.00000 0.00000 -0.00000 -0.00000 2.11608 A25 2.10962 -0.00000 0.00000 -0.00000 -0.00000 2.10962 A26 2.02926 -0.00000 0.00000 0.00000 0.00000 2.02926 A27 2.16578 0.00000 0.00000 0.00000 0.00000 2.16578 A28 1.94794 -0.00000 0.00000 -0.00000 -0.00000 1.94794 A29 2.07592 0.00000 0.00000 -0.00000 -0.00000 2.07591 A30 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A31 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A32 2.08174 0.00000 0.00000 -0.00000 -0.00000 2.08174 A33 2.10196 0.00000 0.00000 0.00000 0.00000 2.10196 A34 2.10946 -0.00000 0.00000 0.00000 0.00000 2.10946 A35 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A36 2.08154 -0.00000 0.00000 -0.00000 -0.00000 2.08154 A37 2.03166 0.00000 0.00000 -0.00000 -0.00000 2.03166 A38 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A39 2.17064 0.00000 0.00000 0.00000 0.00000 2.17064 A40 2.13431 0.00000 0.00000 0.00000 0.00000 2.13431 A41 2.06297 -0.00000 0.00000 0.00000 0.00000 2.06298 A42 2.11820 0.00000 0.00000 0.00000 0.00000 2.11820 A43 2.09610 -0.00000 0.00000 -0.00000 -0.00000 2.09610 A44 2.19267 -0.00000 0.00000 0.00000 0.00000 2.19267 A45 2.02851 0.00000 0.00000 0.00000 0.00000 2.02851 A46 2.13351 0.00000 0.00000 -0.00000 -0.00000 2.13351 A47 1.92954 -0.00000 0.00000 0.00000 0.00000 1.92954 A48 1.94413 -0.00000 0.00000 0.00000 0.00000 1.94413 A49 1.99225 -0.00000 0.00000 -0.00000 -0.00000 1.99225 A50 2.19586 0.00000 0.00000 0.00000 0.00000 2.19586 A51 2.09498 -0.00000 0.00000 0.00000 0.00000 2.09498 A52 1.93209 0.00000 0.00000 -0.00000 -0.00000 1.93209 A53 2.10284 -0.00000 0.00000 0.00000 0.00000 2.10284 A54 2.24820 -0.00000 0.00000 -0.00000 -0.00000 2.24820 A55 1.99670 0.00000 0.00000 0.00000 0.00000 1.99670 A56 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A57 2.20879 0.00000 0.00000 0.00000 0.00000 2.20879 A58 2.11891 0.00000 0.00000 0.00000 0.00000 2.11891 A59 2.08757 -0.00000 0.00000 -0.00000 -0.00000 2.08757 A60 2.07671 -0.00000 0.00000 -0.00000 -0.00000 2.07671 A61 2.10775 -0.00000 0.00000 -0.00000 -0.00000 2.10775 A62 2.10186 0.00000 0.00000 -0.00000 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-2.58470 D41 2.44944 -0.00000 0.00000 0.00001 0.00001 2.44945 D42 -0.10031 -0.00000 0.00000 0.00000 0.00000 -0.10031 D43 0.07799 0.00000 0.00000 -0.00000 -0.00000 0.07799 D44 2.67106 0.00000 0.00000 -0.00000 -0.00000 2.67106 D45 -2.39296 0.00000 0.00000 -0.00000 -0.00000 -2.39296 D46 0.20010 0.00000 0.00000 0.00000 0.00000 0.20011 D47 -2.89970 -0.00000 0.00000 -0.00001 -0.00001 -2.89971 D48 0.25883 -0.00000 0.00000 -0.00001 -0.00001 0.25881 D49 -0.27818 -0.00000 0.00000 -0.00001 -0.00001 -0.27819 D50 2.88034 0.00000 0.00000 -0.00001 -0.00001 2.88033 D51 2.27671 -0.00000 0.00000 -0.00002 -0.00002 2.27670 D52 -0.84795 -0.00000 0.00000 -0.00001 -0.00001 -0.84796 D53 0.06504 -0.00000 0.00000 0.00002 0.00002 0.06506 D54 3.09162 0.00000 0.00000 0.00002 0.00002 3.09163 D55 -2.50837 -0.00000 0.00000 0.00001 0.00001 -2.50836 D56 0.51820 0.00000 0.00000 0.00001 0.00001 0.51821 D57 1.22662 0.00000 0.00000 0.00002 0.00002 1.22663 D58 -2.02999 0.00000 0.00000 0.00002 0.00002 -2.02997 D59 -0.22248 0.00000 0.00000 0.00000 0.00000 -0.22248 D60 -2.56453 0.00000 0.00000 0.00001 0.00001 -2.56453 D61 2.28300 -0.00000 0.00000 -0.00000 -0.00000 2.28300 D62 -0.05905 0.00000 0.00000 -0.00000 -0.00000 -0.05905 D63 3.13257 0.00000 0.00000 0.00000 0.00000 3.13257 D64 -0.20337 0.00000 0.00000 0.00000 0.00000 -0.20336 D65 -0.02615 0.00000 0.00000 0.00000 0.00000 -0.02615 D66 2.92110 -0.00000 0.00000 0.00000 0.00000 2.92110 D67 -2.83580 0.00000 0.00000 0.00000 0.00000 -2.83580 D68 0.48865 -0.00000 0.00000 0.00000 0.00000 0.48866 D69 0.49639 0.00000 0.00000 0.00000 0.00000 0.49639 D70 -2.46235 0.00000 0.00000 0.00000 0.00000 -2.46234 D71 -0.26150 -0.00000 0.00000 -0.00000 -0.00000 -0.26150 D72 2.68490 -0.00000 0.00000 -0.00000 -0.00000 2.68490 D73 2.76702 0.00000 0.00000 -0.00001 -0.00001 2.76701 D74 -0.25585 -0.00000 0.00000 -0.00000 -0.00000 -0.25585 D75 -0.07123 0.00000 0.00000 0.00001 0.00001 -0.07122 D76 3.05466 0.00000 0.00000 0.00001 0.00001 3.05467 D77 1.26043 0.00000 0.00000 0.00001 0.00001 1.26044 D78 -1.89686 0.00000 0.00000 0.00001 0.00001 -1.89685 D79 -2.68649 0.00000 0.00000 0.00001 0.00001 -2.68648 D80 0.43940 0.00000 0.00000 0.00001 0.00001 0.43941 D81 0.00837 -0.00000 0.00000 -0.00000 -0.00000 0.00837 D82 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D83 -3.12118 -0.00000 0.00000 0.00000 0.00000 -3.12118 D84 0.01010 -0.00000 0.00000 0.00000 0.00000 0.01010 D85 -2.95281 0.00000 0.00000 0.00000 0.00000 -2.95281 D86 0.18930 0.00000 0.00000 0.00000 0.00000 0.18931 D87 0.19952 0.00000 0.00000 0.00000 0.00000 0.19953 D88 -2.94155 0.00000 0.00000 0.00000 0.00000 -2.94154 D89 -3.13219 0.00000 0.00000 0.00000 0.00000 -3.13219 D90 0.02199 0.00000 0.00000 0.00000 0.00000 0.02199 D91 0.00888 0.00000 0.00000 0.00000 0.00000 0.00888 D92 -3.12012 0.00000 0.00000 0.00000 0.00000 -3.12012 D93 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D94 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D95 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D96 3.13567 0.00000 0.00000 -0.00000 -0.00000 3.13567 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D99 3.12443 -0.00000 0.00000 -0.00000 -0.00000 3.12443 D100 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D101 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.13954 -0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D104 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D105 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D110 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D111 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 0.00000 0.00000 0.00163 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 0.000017 0.000004 NO Predicted change in Energy=-5.746472D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695343 5.257297 7.294701 2 9 0 -1.100831 8.022729 3.891131 3 9 0 3.912792 9.708374 3.997446 4 8 0 3.114896 5.640129 4.848013 5 1 0 3.295254 5.419604 3.912531 6 7 0 5.250483 7.453920 0.932524 7 7 0 4.383822 6.031052 2.448302 8 7 0 4.972024 7.081488 3.069393 9 7 0 2.056604 7.510305 8.469256 10 7 0 -0.504683 9.396295 15.391836 11 6 0 4.574679 6.304192 1.169898 12 6 0 5.477660 7.916533 2.150251 13 6 0 4.954543 7.172618 4.519284 14 6 0 3.552138 6.930087 5.046554 15 6 0 2.440571 8.033170 4.940797 16 6 0 1.079875 7.561397 4.598091 17 6 0 0.133639 8.438858 4.214382 18 6 0 0.374092 9.858651 4.381754 19 6 0 1.662528 10.257990 4.341487 20 6 0 2.679096 9.399453 4.452155 21 6 0 3.098881 7.552760 6.298596 22 6 0 2.318481 6.883465 7.359221 23 6 0 1.041623 5.476924 8.864627 24 6 0 1.332593 6.725904 9.338966 25 6 0 0.939178 7.282745 10.647931 26 6 0 0.403101 6.470680 11.655025 27 6 0 0.027920 7.009343 12.875146 28 6 0 0.191179 8.379813 13.107569 29 6 0 0.732358 9.200531 12.112232 30 6 0 1.102028 8.651027 10.894630 31 6 0 -0.193667 8.942261 14.370976 32 1 0 4.213540 5.649985 0.389892 33 1 0 5.989135 8.831473 2.408580 34 1 0 0.850596 6.506717 4.674721 35 1 0 -0.454783 10.488623 4.699111 36 1 0 3.738336 8.328376 6.707344 37 1 0 0.478342 4.686864 9.339048 38 1 0 0.285276 5.404481 11.496233 39 1 0 -0.384965 6.373621 13.649991 40 1 0 0.859403 10.261575 12.294650 41 1 0 1.521713 9.280157 10.118932 42 1 0 5.338651 8.148587 4.802694 43 1 0 5.601557 6.395942 4.935094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201009 0.000000 3 F 5.966662 5.290474 0.000000 4 O 2.854465 4.936067 4.232106 0.000000 5 H 3.745015 5.109038 4.333833 0.977900 0.000000 6 N 7.611929 7.029657 4.033080 4.814730 4.103876 7 N 5.595910 6.010820 4.018012 2.742556 1.924270 8 N 5.649561 6.200061 2.980568 2.947869 2.506851 9 N 2.566347 5.584908 5.317332 4.210812 5.164206 10 N 9.356015 11.597771 12.224712 11.763602 12.729024 11 C 6.848341 6.524561 4.474548 4.012540 3.153008 12 C 6.916851 6.805768 3.011916 4.247657 3.755420 13 C 4.689752 6.146935 2.790631 2.416792 2.488864 14 C 3.361559 4.917214 2.991584 1.376442 1.906190 15 C 3.715065 3.693702 2.421498 2.487965 2.935735 16 C 3.599915 2.338396 3.604955 2.809812 3.156766 17 C 4.695702 1.342226 3.992584 4.137905 4.382101 18 C 5.603876 2.405559 3.562678 5.052260 5.334650 19 C 5.807709 3.582647 2.341822 4.867297 5.124429 20 C 5.119111 4.061769 1.350628 3.805147 4.063255 21 C 2.869023 4.863572 3.256442 2.400543 3.206591 22 C 1.742667 5.001725 4.671559 2.913130 3.869967 23 C 1.714717 5.983886 7.059620 4.523083 5.441084 24 C 2.543111 6.105916 6.639608 4.952188 5.916474 25 C 3.989784 7.096728 7.678215 6.408664 7.374822 26 C 4.706869 8.059076 9.024362 7.374216 8.331598 27 C 6.082050 9.111177 10.059352 8.708561 9.671154 28 C 6.767722 9.313406 9.930248 9.180101 10.146273 29 C 6.299606 8.504957 8.730567 8.433375 9.386103 30 C 4.982862 7.368605 7.522600 7.048313 8.000128 31 C 8.198841 10.559149 11.183025 10.608369 11.574142 32 H 7.360157 6.791990 5.438329 4.591509 3.647644 33 H 7.421965 7.288322 2.757653 4.939308 4.599968 34 H 3.023069 2.592368 4.481780 2.430650 2.781923 35 H 6.223094 2.674106 4.491863 6.022680 6.354245 36 H 3.735015 5.607317 3.046042 3.327530 4.058110 37 H 2.446598 6.580394 8.095908 5.294292 6.157840 38 H 4.434278 8.161745 9.376255 7.229184 8.159211 39 H 6.779644 9.923073 11.079843 9.500624 10.453339 40 H 7.123278 8.914824 8.858488 9.049719 9.981883 41 H 4.918316 6.873454 6.585834 6.600805 7.521219 42 H 5.276680 6.504899 2.261512 3.352536 3.523522 43 H 4.703485 6.975550 3.834491 2.600447 2.705163 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185741 6.622388 6.151592 0.000000 10 N 15.683318 14.239292 13.681932 7.618351 0.000000 11 C 1.354596 1.321116 2.090491 7.815116 15.415075 12 C 1.322301 2.200080 1.340816 7.197115 14.605400 13 C 3.609925 2.432666 1.452858 4.910637 12.367711 14 C 4.481519 2.872435 2.438886 3.779968 11.382655 15 C 4.929237 3.741288 3.288785 3.587596 10.943348 16 C 5.553548 4.228430 4.209045 3.992810 11.062667 17 C 6.158147 5.194288 5.153972 4.760668 11.236531 18 C 6.438875 5.870834 5.529549 5.005322 11.054769 19 C 5.688344 5.371835 4.760374 4.974288 11.293783 20 C 4.773356 4.274067 3.541541 4.482575 11.393555 21 C 5.782204 4.334910 3.762781 2.408299 9.953457 22 C 7.086923 5.395310 5.048082 1.301417 8.877358 23 C 9.194632 7.255797 7.183831 2.306760 7.768976 24 C 9.303125 7.567964 7.258061 1.376907 6.866135 25 C 10.630417 8.981438 8.587117 2.459074 5.390405 26 C 11.808298 10.040079 9.744805 3.736846 4.831879 27 C 13.042202 11.342400 10.981902 4.876310 3.509264 28 C 13.216866 11.692516 11.194066 5.074427 2.595252 29 C 12.184004 10.806032 10.209703 4.228683 3.510613 30 C 10.857545 9.432651 8.869874 2.845154 4.833406 31 C 14.575525 13.098806 12.564738 6.476459 1.159756 32 H 2.150321 2.100299 3.131170 8.566754 16.166471 33 H 2.149884 3.228152 2.129233 7.344526 14.527685 34 H 5.853223 4.203200 4.460225 4.106110 11.182263 35 H 7.479750 6.953286 6.611716 5.421387 10.748490 36 H 6.033225 4.881987 4.038738 2.569396 9.724406 37 H 10.054828 8.033804 8.076880 3.349518 7.731838 38 H 11.850966 9.952675 9.787216 4.090805 5.633324 39 H 13.952035 12.179349 11.880550 5.838950 3.490690 40 H 12.500497 11.281376 10.589239 4.861730 3.493136 41 H 10.081119 8.808344 8.150754 2.477886 5.650070 42 H 3.933008 3.307388 2.068199 4.962148 12.158588 43 H 4.154892 2.792877 2.084976 5.128235 12.475246 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057807 3.615146 1.517752 0.000000 15 C 4.665132 4.126095 2.690404 1.569573 0.000000 16 C 5.054377 5.045647 3.894921 2.590706 1.480375 17 C 5.792108 5.752566 4.993740 3.828190 2.452385 18 C 6.371431 5.898969 5.311706 4.372462 2.813404 19 C 5.845693 4.983892 4.515362 3.891360 2.431943 20 C 4.893576 3.915326 3.184487 2.685755 1.470508 21 C 5.480917 4.795799 2.598834 1.469957 1.583599 22 C 6.613146 6.179078 3.885572 2.621548 2.680579 23 C 8.507392 8.409100 6.088376 4.795003 4.887525 24 C 8.799014 8.383126 6.045445 4.836618 4.720218 25 C 10.198408 9.654536 7.327727 6.190908 5.948840 26 C 11.285729 10.871172 8.492770 7.334806 7.188430 27 C 12.577086 12.064246 9.701479 8.585642 8.356017 28 C 12.885312 12.174742 9.894726 8.853119 8.477978 29 C 11.953530 11.108897 8.921442 7.939135 7.463927 30 C 10.589492 9.805600 7.594247 6.569982 6.133643 31 C 14.281632 13.511558 11.255733 10.248158 9.833308 32 H 1.080193 3.135937 4.463113 4.874486 5.434494 33 H 3.149947 1.079563 2.877021 4.063634 4.431897 34 H 5.117967 5.456212 4.160524 2.759680 2.220107 35 H 7.433727 6.950268 6.347364 5.370225 3.804042 36 H 5.954838 4.895095 2.757270 2.179014 2.211793 37 H 9.280665 9.332885 7.031747 5.736356 5.864531 38 H 11.217916 10.982651 8.579404 7.389060 7.384379 39 H 13.429655 12.999807 10.607476 9.477846 9.305258 40 H 12.378379 11.390187 9.314942 8.419295 7.845065 41 H 9.912728 9.000493 6.897978 5.947644 5.404846 42 H 4.145196 2.666201 1.086451 2.176197 2.903663 43 H 3.903793 3.175357 1.093047 2.120814 3.559829 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412946 1.449705 0.000000 19 C 2.770730 2.379685 1.349504 0.000000 20 C 2.440749 2.731049 2.351354 1.335195 0.000000 21 C 2.639731 3.731190 4.051653 3.634784 2.644965 22 C 3.101221 4.133133 4.636559 4.574321 3.861511 23 C 4.748665 5.587689 6.304068 6.610818 6.126782 24 C 4.820561 5.534714 5.941950 6.128563 5.730782 25 C 6.057888 6.586049 6.798498 7.010460 6.774614 26 C 7.172727 7.701266 8.023693 8.331729 8.101802 27 C 8.361879 8.778584 8.965272 9.276259 9.148123 28 C 8.594813 8.893570 8.852133 9.084966 9.063421 29 C 7.698691 7.957050 7.766708 7.897335 7.906082 30 C 6.390163 6.753407 6.663767 6.770537 6.674786 31 C 9.951783 10.174328 10.047222 10.284321 10.336576 32 H 5.584110 6.249010 6.956234 6.584564 5.737160 33 H 5.523394 6.140187 6.039637 4.948799 3.931304 34 H 1.082030 2.111659 3.398285 3.852574 3.429412 35 H 3.306665 2.186948 1.088400 2.159651 3.326932 36 H 3.479169 4.384165 4.366720 3.691838 2.712023 37 H 5.576868 6.360698 7.164706 7.577292 7.136774 38 H 7.271041 7.890234 8.394243 8.754642 8.444478 39 H 9.246268 9.672894 9.930852 10.292172 10.156000 40 H 8.159448 8.315033 7.937997 7.993612 8.096868 41 H 5.799056 6.123581 5.879362 5.861302 5.784992 42 H 4.303932 5.246191 5.267671 4.263353 2.959861 43 H 4.681610 5.881416 6.294675 5.548309 4.218422 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367337 0.000000 25 C 4.863531 3.588525 2.540011 1.475884 0.000000 26 C 6.093394 4.721547 3.030113 2.508630 1.400381 27 C 7.278538 5.973939 4.411368 3.779825 2.421907 28 C 7.449890 6.309357 5.210814 4.270903 2.795154 29 C 6.489525 5.520479 4.950538 3.764978 2.421746 30 C 5.130023 4.135595 3.768221 2.485830 1.399849 31 C 8.828075 7.727499 6.622264 5.706385 4.230650 32 H 6.306806 7.326955 9.050532 9.462736 10.891038 33 H 5.012075 6.463534 8.798375 8.610868 9.787109 34 H 2.964112 3.082720 4.318829 4.694204 6.024060 35 H 4.879157 5.269187 6.686395 6.235465 6.899944 36 H 1.085153 2.128074 4.478494 3.909086 4.945387 37 H 4.932031 3.482942 1.080072 2.210753 2.943491 38 H 6.288633 4.841093 2.739098 2.738034 2.162194 39 H 8.220132 6.866029 5.073355 4.653928 3.404737 40 H 6.950223 6.156216 5.889919 4.632596 3.404626 41 H 4.479545 3.740986 4.033404 2.677372 2.146821 42 H 2.758497 4.154250 6.488569 6.216936 7.366942 43 H 3.075834 4.110069 6.089239 6.142233 7.427025 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721374 32 H 11.920411 13.238159 13.615089 12.733352 11.359457 33 H 11.057751 12.182169 12.177383 11.042226 9.794356 34 H 6.994726 8.256901 8.663501 7.911206 6.583962 35 H 8.078649 8.898648 8.692900 7.617272 6.647170 36 H 6.249350 7.317706 7.317640 6.245748 4.958587 37 H 2.924279 4.254501 5.284135 5.303608 4.303883 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156611 3.406543 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871012 3.393065 2.145382 1.083350 42 H 8.609847 9.729657 9.773479 8.703669 7.437278 43 H 8.496294 9.720398 9.999865 9.115159 7.800464 31 32 33 34 35 31 C 0.000000 32 H 15.024422 0.000000 33 H 13.466188 4.165298 0.000000 34 H 10.051852 5.513904 6.078195 0.000000 35 H 9.798183 7.985927 7.036814 4.190487 0.000000 36 H 8.635321 6.878211 4.878378 3.973542 5.126588 37 H 6.624220 9.745086 9.776401 5.020597 7.487332 38 H 4.583604 11.783137 11.263379 6.933076 8.520390 39 H 2.674757 14.053474 13.154448 9.060894 9.851719 40 H 2.675944 13.200010 11.229146 8.494843 7.711735 41 H 4.597454 10.727455 8.922371 6.146690 5.894182 42 H 11.080997 5.194392 2.573178 4.780664 6.249030 43 H 11.362405 4.810603 3.530623 4.759380 7.313343 36 37 38 39 40 36 H 0.000000 37 H 5.551039 0.000000 38 H 6.588341 2.281598 0.000000 39 H 8.308010 4.708999 2.455022 0.000000 40 H 6.575980 6.321249 4.955649 4.301348 0.000000 41 H 4.178306 4.774430 4.294951 4.954973 2.477012 42 H 2.494198 7.495641 8.824408 10.685736 8.980968 43 H 3.216639 6.968723 8.502611 10.573003 9.570487 41 42 43 41 H 0.000000 42 H 6.641676 0.000000 43 H 7.199722 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248769 0.0642523 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8931824481 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8590653174 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1761. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2031 782. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1761. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2327 1587. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001468 -0.000000220 0.000000050 2 9 -0.000000264 -0.000002305 -0.000000217 3 9 -0.000001219 0.000001050 0.000000022 4 8 0.000001416 0.000000510 0.000000121 5 1 0.000001512 0.000000640 0.000000118 6 7 0.000000348 0.000001832 0.000000176 7 7 0.000001092 0.000001317 0.000000188 8 7 0.000000519 0.000001702 -0.000000005 9 7 0.000000117 -0.000000019 -0.000000035 10 7 -0.000001409 -0.000001458 -0.000000216 11 6 0.000000976 0.000001298 0.000000116 12 6 -0.000000069 0.000001993 0.000000147 13 6 0.000000424 0.000001760 0.000000051 14 6 0.000000505 0.000000803 0.000000153 15 6 -0.000000456 0.000000187 -0.000000025 16 6 0.000000158 -0.000000897 0.000000103 17 6 -0.000000312 -0.000001527 -0.000000015 18 6 -0.000001519 -0.000001397 -0.000000286 19 6 -0.000001717 -0.000000162 -0.000000297 20 6 -0.000001007 -0.000000023 0.000000183 21 6 -0.000000005 0.000000595 0.000000013 22 6 0.000000420 0.000000110 0.000000032 23 6 0.000001299 -0.000000673 0.000000018 24 6 0.000000497 -0.000000472 0.000000028 25 6 0.000000058 -0.000000680 -0.000000022 26 6 0.000000533 -0.000000975 -0.000000015 27 6 0.000000163 -0.000001259 -0.000000108 28 6 -0.000000680 -0.000001061 -0.000000160 29 6 -0.000001137 -0.000000692 -0.000000162 30 6 -0.000000807 -0.000000489 -0.000000075 31 6 -0.000001218 -0.000001106 0.000000092 32 1 0.000001466 0.000001076 0.000000127 33 1 -0.000000686 0.000002275 0.000000049 34 1 0.000000802 -0.000000810 0.000000041 35 1 -0.000001884 -0.000001780 -0.000000313 36 1 -0.000000482 0.000001019 -0.000000001 37 1 0.000001829 -0.000000996 0.000000069 38 1 0.000001252 -0.000001027 0.000000016 39 1 0.000000546 -0.000001400 -0.000000019 40 1 -0.000001886 -0.000000625 -0.000000127 41 1 -0.000001187 -0.000000290 -0.000000083 42 1 -0.000000290 0.000002002 0.000000092 43 1 0.000000834 0.000002172 0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002305 RMS 0.000000915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000381 RMS 0.000000095 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= 2.27D-12 DEPred=-5.75D-12 R=-3.96D-01 Trust test=-3.96D-01 RLast= 6.18D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-2.82443645D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.15276 0.84724 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001545 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 -0.00000 0.00000 -0.00000 3.29316 R2 3.24035 -0.00000 -0.00000 0.00000 -0.00000 3.24035 R3 2.53644 0.00000 0.00000 -0.00000 0.00000 2.53644 R4 2.55232 0.00000 0.00000 -0.00000 0.00000 2.55232 R5 1.84796 0.00000 0.00000 -0.00000 0.00000 1.84796 R6 2.60110 -0.00000 -0.00000 0.00000 -0.00000 2.60110 R7 2.55982 0.00000 0.00000 -0.00000 0.00000 2.55982 R8 2.49879 -0.00000 -0.00000 0.00000 -0.00000 2.49879 R9 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 -0.00000 -0.00000 0.00000 -0.00000 2.53378 R12 2.74550 0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 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-0.00000 0.00000 -0.00186 D109 0.00092 -0.00000 -0.00000 0.00000 -0.00000 0.00092 D110 3.14149 0.00000 -0.00000 0.00000 0.00000 3.14149 D111 -3.13895 -0.00000 -0.00000 0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 -0.00000 0.00000 0.00000 0.00163 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 0.000015 0.000004 NO Predicted change in Energy=-4.513432D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695328 5.257303 7.294699 2 9 0 -1.100823 8.022711 3.891090 3 9 0 3.912795 9.708376 3.997461 4 8 0 3.114897 5.640130 4.848019 5 1 0 3.295254 5.419606 3.912537 6 7 0 5.250483 7.453927 0.932532 7 7 0 4.383819 6.031059 2.448307 8 7 0 4.972024 7.081492 3.069400 9 7 0 2.056600 7.510307 8.469259 10 7 0 -0.504661 9.396288 15.391852 11 6 0 4.574676 6.304201 1.169904 12 6 0 5.477662 7.916537 2.150260 13 6 0 4.954542 7.172620 4.519292 14 6 0 3.552137 6.930089 5.046560 15 6 0 2.440567 8.033170 4.940795 16 6 0 1.079875 7.561391 4.598080 17 6 0 0.133642 8.438846 4.214352 18 6 0 0.374088 9.858641 4.381714 19 6 0 1.662523 10.257985 4.341461 20 6 0 2.679093 9.399451 4.452150 21 6 0 3.098873 7.552764 6.298598 22 6 0 2.318472 6.883469 7.359222 23 6 0 1.041611 5.476929 8.864627 24 6 0 1.332587 6.725907 9.338969 25 6 0 0.939178 7.282746 10.647936 26 6 0 0.403095 6.470681 11.655028 27 6 0 0.027920 7.009342 12.875152 28 6 0 0.191190 8.379810 13.107580 29 6 0 0.732375 9.200527 12.112245 30 6 0 1.102039 8.651026 10.894640 31 6 0 -0.193650 8.942255 14.370989 32 1 0 4.213535 5.649996 0.389897 33 1 0 5.989139 8.831476 2.408591 34 1 0 0.850598 6.506712 4.674717 35 1 0 -0.454793 10.488613 4.699053 36 1 0 3.738324 8.328382 6.707345 37 1 0 0.478328 4.686870 9.339047 38 1 0 0.285262 5.404483 11.496231 39 1 0 -0.384969 6.373620 13.649994 40 1 0 0.859428 10.261570 12.294668 41 1 0 1.521728 9.280155 10.118945 42 1 0 5.338651 8.148588 4.802704 43 1 0 5.601555 6.395943 4.935101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201009 0.000000 3 F 5.966656 5.290477 0.000000 4 O 2.854466 4.936061 4.232105 0.000000 5 H 3.745014 5.109022 4.333834 0.977900 0.000000 6 N 7.611928 7.029628 4.033080 4.814731 4.103878 7 N 5.595910 6.010790 4.018010 2.742555 1.924271 8 N 5.649563 6.200044 2.980567 2.947870 2.506852 9 N 2.566347 5.584936 5.317325 4.210811 5.164205 10 N 9.356015 11.597829 12.224707 11.763601 12.729023 11 C 6.848340 6.524525 4.474547 4.012541 3.153009 12 C 6.916851 6.805749 3.011917 4.247658 3.755422 13 C 4.689755 6.146929 2.790627 2.416792 2.488865 14 C 3.361560 4.917211 2.991581 1.376442 1.906189 15 C 3.715062 3.693701 2.421497 2.487966 2.935732 16 C 3.599911 2.338396 3.604957 2.809809 3.156757 17 C 4.695702 1.342226 3.992586 4.137901 4.382088 18 C 5.603879 2.405559 3.562678 5.052258 5.334639 19 C 5.807711 3.582648 2.341822 4.867297 5.124422 20 C 5.119108 4.061769 1.350628 3.805146 4.063251 21 C 2.869023 4.863577 3.256434 2.400542 3.206590 22 C 1.742667 5.001738 4.671552 2.913130 3.869966 23 C 1.714717 5.983903 7.059613 4.523083 5.441083 24 C 2.543111 6.105945 6.639601 4.952188 5.916473 25 C 3.989784 7.096768 7.678209 6.408663 7.374821 26 C 4.706869 8.059112 9.024355 7.374215 8.331597 27 C 6.082050 9.111220 10.059345 8.708560 9.671153 28 C 6.767722 9.313458 9.930241 9.180100 10.146272 29 C 6.299606 8.505013 8.730561 8.433375 9.386103 30 C 4.982862 7.368656 7.522594 7.048313 8.000127 31 C 8.198841 10.559205 11.183019 10.608368 11.574141 32 H 7.360154 6.791946 5.438328 4.591510 3.647645 33 H 7.421966 7.288310 2.757656 4.939309 4.599970 34 H 3.023061 2.592367 4.481783 2.430647 2.781916 35 H 6.223102 2.674104 4.491863 6.022680 6.354235 36 H 3.735016 5.607323 3.046029 3.327530 4.058109 37 H 2.446598 6.580409 8.095901 5.294292 6.157840 38 H 4.434277 8.161772 9.376249 7.229182 8.159209 39 H 6.779644 9.923113 11.079836 9.500623 10.453338 40 H 7.123278 8.914886 8.858482 9.049719 9.981883 41 H 4.918316 6.873508 6.585828 6.600805 7.521219 42 H 5.276682 6.504898 2.261508 3.352536 3.523523 43 H 4.703490 6.975543 3.834487 2.600444 2.705162 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185739 6.622386 6.151590 0.000000 10 N 15.683315 14.239289 13.681928 7.618351 0.000000 11 C 1.354596 1.321116 2.090491 7.815113 15.415073 12 C 1.322301 2.200080 1.340816 7.197113 14.605396 13 C 3.609925 2.432666 1.452858 4.910635 12.367706 14 C 4.481518 2.872433 2.438886 3.779968 11.382654 15 C 4.929231 3.741280 3.288782 3.587600 10.943356 16 C 5.553536 4.228414 4.209036 3.992822 11.062690 17 C 6.158122 5.194262 5.153956 4.760692 11.236576 18 C 6.438846 5.870808 5.529533 5.005351 11.054822 19 C 5.688321 5.371815 4.760362 4.974309 11.293819 20 C 4.773345 4.274055 3.541535 4.482580 11.393567 21 C 5.782201 4.334906 3.762780 2.408299 9.953457 22 C 7.086921 5.395308 5.048081 1.301417 8.877358 23 C 9.194631 7.255796 7.183831 2.306760 7.768976 24 C 9.303123 7.567962 7.258060 1.376907 6.866135 25 C 10.630415 8.981436 8.587115 2.459075 5.390405 26 C 11.808296 10.040077 9.744804 3.736846 4.831879 27 C 13.042200 11.342398 10.981900 4.876310 3.509264 28 C 13.216864 11.692513 11.194063 5.074427 2.595252 29 C 12.184001 10.806029 10.209700 4.228683 3.510613 30 C 10.857542 9.432649 8.869871 2.845154 4.833406 31 C 14.575522 13.098803 12.564734 6.476459 1.159756 32 H 2.150321 2.100299 3.131170 8.566751 16.166469 33 H 2.149884 3.228152 2.129233 7.344525 14.527681 34 H 5.853217 4.203189 4.460221 4.106117 11.182279 35 H 7.479718 6.953260 6.611701 5.421426 10.748563 36 H 6.033221 4.881984 4.038737 2.569394 9.724402 37 H 10.054828 8.033804 8.076880 3.349518 7.731838 38 H 11.850965 9.952673 9.787215 4.090806 5.633324 39 H 13.952033 12.179347 11.880548 5.838950 3.490690 40 H 12.500494 11.281373 10.589235 4.861730 3.493136 41 H 10.081116 8.808342 8.150751 2.477885 5.650070 42 H 3.933008 3.307388 2.068199 4.962146 12.158582 43 H 4.154893 2.792878 2.084976 5.128235 12.475239 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057805 3.615146 1.517752 0.000000 15 C 4.665124 4.126092 2.690406 1.569574 0.000000 16 C 5.054360 5.045640 3.894918 2.590705 1.480375 17 C 5.792077 5.752550 4.993735 3.828188 2.452385 18 C 6.371398 5.898951 5.311703 4.372463 2.813405 19 C 5.845667 4.983877 4.515361 3.891362 2.431944 20 C 4.893562 3.915319 3.184486 2.685755 1.470508 21 C 5.480913 4.795798 2.598836 1.469956 1.583599 22 C 6.613144 6.179077 3.885573 2.621547 2.680580 23 C 8.507390 8.409100 6.088377 4.795003 4.887525 24 C 8.799011 8.383125 6.045444 4.836617 4.720221 25 C 10.198406 9.654534 7.327725 6.190907 5.948845 26 C 11.285727 10.871170 8.492768 7.334805 7.188434 27 C 12.577084 12.064244 9.701477 8.585641 8.356022 28 C 12.885310 12.174739 9.894722 8.853118 8.477985 29 C 11.953527 11.108894 8.921437 7.939134 7.463936 30 C 10.589490 9.805597 7.594243 6.569981 6.133651 31 C 14.281629 13.511555 11.255729 10.248157 9.833316 32 H 1.080193 3.135937 4.463113 4.874484 5.434483 33 H 3.149947 1.079563 2.877021 4.063635 4.431897 34 H 5.117957 5.456208 4.160522 2.759679 2.220107 35 H 7.433691 6.950248 6.347364 5.370228 3.804044 36 H 5.954834 4.895093 2.757272 2.179013 2.211792 37 H 9.280665 9.332885 7.031748 5.736356 5.864531 38 H 11.217914 10.982650 8.579403 7.389060 7.384381 39 H 13.429652 12.999805 10.607474 9.477845 9.305263 40 H 12.378377 11.390183 9.314936 8.419294 7.845075 41 H 9.912726 9.000489 6.897973 5.947643 5.404856 42 H 4.145196 2.666201 1.086451 2.176198 2.903667 43 H 3.903794 3.175357 1.093047 2.120814 3.559831 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770731 2.379686 1.349504 0.000000 20 C 2.440749 2.731049 2.351353 1.335195 0.000000 21 C 2.639732 3.731195 4.051662 3.634791 2.644965 22 C 3.101226 4.133145 4.636575 4.574331 3.861513 23 C 4.748670 5.587702 6.304085 6.610828 6.126783 24 C 4.820573 5.534738 5.941979 6.128582 5.730786 25 C 6.057903 6.586081 6.798536 7.010485 6.774622 26 C 7.172739 7.701295 8.023727 8.331751 8.101809 27 C 8.361895 8.778617 8.965312 9.276286 9.148130 28 C 8.594833 8.893610 8.852182 9.084998 9.063432 29 C 7.698714 7.957095 7.766762 7.897371 7.906095 30 C 6.390185 6.753449 6.663817 6.770570 6.674797 31 C 9.951805 10.174372 10.047274 10.284355 10.336588 32 H 5.584090 6.248973 6.956195 6.584534 5.737145 33 H 5.523391 6.140177 6.039626 4.948790 3.931302 34 H 1.082030 2.111659 3.398285 3.852575 3.429413 35 H 3.306665 2.186947 1.088400 2.159651 3.326932 36 H 3.479170 4.384171 4.366731 3.691846 2.712023 37 H 5.576872 6.360710 7.164721 7.577302 7.136774 38 H 7.271049 7.890254 8.394270 8.754659 8.444482 39 H 9.246282 9.672925 9.930889 10.292197 10.156007 40 H 8.159474 8.315082 7.938056 7.993651 8.096883 41 H 5.799080 6.123627 5.879416 5.861338 5.785005 42 H 4.303933 5.246191 5.267675 4.263357 2.959864 43 H 4.681607 5.881412 6.294674 5.548311 4.218423 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367337 0.000000 25 C 4.863531 3.588525 2.540011 1.475884 0.000000 26 C 6.093395 4.721547 3.030112 2.508630 1.400381 27 C 7.278538 5.973939 4.411368 3.779825 2.421907 28 C 7.449890 6.309357 5.210814 4.270903 2.795154 29 C 6.489524 5.520479 4.950538 3.764978 2.421746 30 C 5.130023 4.135595 3.768221 2.485830 1.399849 31 C 8.828075 7.727499 6.622264 5.706385 4.230650 32 H 6.306801 7.326951 9.050531 9.462734 10.891035 33 H 5.012075 6.463534 8.798375 8.610867 9.787107 34 H 2.964111 3.082721 4.318829 4.694210 6.024070 35 H 4.879170 5.269209 6.686420 6.235504 6.899996 36 H 1.085153 2.128074 4.478494 3.909084 4.945384 37 H 4.932031 3.482942 1.080072 2.210753 2.943491 38 H 6.288633 4.841093 2.739097 2.738034 2.162194 39 H 8.220132 6.866029 5.073354 4.653928 3.404737 40 H 6.950223 6.156216 5.889920 4.632596 3.404626 41 H 4.479544 3.740986 4.033405 2.677372 2.146821 42 H 2.758498 4.154250 6.488569 6.216934 7.366938 43 H 3.075838 4.110071 6.089241 6.142232 7.427022 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721374 32 H 11.920409 13.238156 13.615087 12.733349 11.359455 33 H 11.057749 12.182167 12.177379 11.042222 9.794352 34 H 6.994734 8.256910 8.663515 7.911223 6.583977 35 H 8.078696 8.898704 8.692967 7.617345 6.647237 36 H 6.249349 7.317704 7.317637 6.245743 4.958582 37 H 2.924279 4.254501 5.284136 5.303608 4.303883 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406543 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871012 3.393065 2.145382 1.083350 42 H 8.609844 9.729653 9.773473 8.703663 7.437272 43 H 8.496292 9.720395 9.999859 9.115153 7.800459 31 32 33 34 35 31 C 0.000000 32 H 15.024420 0.000000 33 H 13.466185 4.165298 0.000000 34 H 10.051867 5.513890 6.078195 0.000000 35 H 9.798254 7.985884 7.036802 4.190487 0.000000 36 H 8.635317 6.878207 4.878377 3.973541 5.126604 37 H 6.624221 9.745085 9.776401 5.020596 7.487355 38 H 4.583604 11.783135 11.263378 6.933078 8.520428 39 H 2.674757 14.053471 13.154446 9.060902 9.851771 40 H 2.675944 13.200008 11.229141 8.494863 7.711815 41 H 4.597454 10.727453 8.922367 6.146708 5.894254 42 H 11.080991 5.194392 2.573178 4.780664 6.249036 43 H 11.362399 4.810604 3.530622 4.759376 7.313346 36 37 38 39 40 36 H 0.000000 37 H 5.551039 0.000000 38 H 6.588342 2.281597 0.000000 39 H 8.308009 4.708999 2.455022 0.000000 40 H 6.575974 6.321250 4.955649 4.301348 0.000000 41 H 4.178299 4.774431 4.294951 4.954973 2.477011 42 H 2.494199 7.495641 8.824407 10.685733 8.980961 43 H 3.216644 6.968725 8.502611 10.573000 9.570479 41 42 43 41 H 0.000000 42 H 6.641669 0.000000 43 H 7.199716 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248767 0.0642522 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8929779277 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8588607988 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000000 -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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 568. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3214 3171. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 568. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 1805 1312. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001551 -0.000000308 0.000000107 2 9 -0.000000172 -0.000002251 -0.000000092 3 9 -0.000001241 0.000001027 -0.000000122 4 8 0.000001345 0.000000496 0.000000117 5 1 0.000001526 0.000000621 0.000000115 6 7 0.000000305 0.000001823 0.000000168 7 7 0.000001170 0.000001247 0.000000160 8 7 0.000000466 0.000001721 0.000000042 9 7 -0.000000022 0.000000039 0.000000005 10 7 -0.000001487 -0.000001384 -0.000000149 11 6 0.000001023 0.000001305 0.000000136 12 6 -0.000000080 0.000002023 0.000000108 13 6 0.000000396 0.000001735 0.000000070 14 6 0.000000485 0.000000872 0.000000053 15 6 -0.000000269 -0.000000007 -0.000000033 16 6 0.000000091 -0.000000833 -0.000000075 17 6 -0.000000496 -0.000001548 -0.000000096 18 6 -0.000001493 -0.000001258 -0.000000100 19 6 -0.000001722 -0.000000298 -0.000000128 20 6 -0.000001042 0.000000198 -0.000000013 21 6 0.000000007 0.000000591 0.000000043 22 6 0.000000439 0.000000095 0.000000038 23 6 0.000001340 -0.000000663 0.000000038 24 6 0.000000499 -0.000000469 -0.000000015 25 6 0.000000090 -0.000000668 -0.000000030 26 6 0.000000590 -0.000000989 0.000000022 27 6 0.000000212 -0.000001091 -0.000000032 28 6 -0.000000745 -0.000001007 -0.000000049 29 6 -0.000001283 -0.000000755 -0.000000063 30 6 -0.000000838 -0.000000483 -0.000000071 31 6 -0.000001089 -0.000001295 -0.000000243 32 1 0.000001491 0.000001064 0.000000139 33 1 -0.000000693 0.000002301 0.000000059 34 1 0.000000807 -0.000000899 -0.000000012 35 1 -0.000001831 -0.000001831 -0.000000162 36 1 -0.000000453 0.000001049 0.000000026 37 1 0.000001842 -0.000000999 0.000000065 38 1 0.000001311 -0.000001045 0.000000033 39 1 0.000000596 -0.000001405 -0.000000038 40 1 -0.000001949 -0.000000638 -0.000000176 41 1 -0.000001224 -0.000000284 -0.000000105 42 1 -0.000000294 0.000002019 0.000000093 43 1 0.000000844 0.000002184 0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002301 RMS 0.000000919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000041 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= 5.91D-12 DEPred=-4.51D-11 R=-1.31D-01 Trust test=-1.31D-01 RLast= 5.21D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-4.66581512D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72027 0.27973 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000554 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 -0.00000 -0.00000 3.29316 R2 3.24035 -0.00000 0.00000 -0.00000 -0.00000 3.24035 R3 2.53644 -0.00000 -0.00000 0.00000 -0.00000 2.53644 R4 2.55232 0.00000 -0.00000 0.00000 0.00000 2.55232 R5 1.84796 0.00000 -0.00000 0.00000 0.00000 1.84796 R6 2.60110 0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 0.00000 -0.00000 0.00000 0.00000 2.55982 R8 2.49879 -0.00000 0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 -0.00000 -0.00000 0.00000 -0.00000 2.49655 R11 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 -0.00000 -0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 0.00000 0.00000 -0.00000 0.00000 2.45932 R14 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R15 2.19162 0.00000 0.00000 0.00000 0.00000 2.19162 R16 2.04127 0.00000 -0.00000 0.00000 0.00000 2.04127 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 0.00000 -0.00000 0.00000 0.00000 2.86814 R19 2.05309 0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 0.00000 -0.00000 0.00000 -0.00000 2.96606 R22 2.77782 0.00000 0.00000 -0.00000 0.00000 2.77782 R23 2.79750 -0.00000 0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 0.00000 0.00000 -0.00000 0.00000 2.77886 R25 2.99257 -0.00000 0.00000 -0.00000 0.00000 2.99257 R26 2.54414 -0.00000 -0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 -0.00000 0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R29 2.55019 0.00000 -0.00000 0.00000 0.00000 2.55019 R30 2.05678 -0.00000 -0.00000 0.00000 -0.00000 2.05678 R31 2.52315 0.00000 -0.00000 0.00000 0.00000 2.52315 R32 2.79137 0.00000 -0.00000 -0.00000 -0.00000 2.79137 R33 2.05064 0.00000 0.00000 0.00000 0.00000 2.05064 R34 2.58389 -0.00000 -0.00000 0.00000 0.00000 2.58389 R35 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R36 2.78902 0.00000 -0.00000 0.00000 0.00000 2.78902 R37 2.64634 0.00000 -0.00000 0.00000 0.00000 2.64634 R38 2.64533 0.00000 -0.00000 0.00000 0.00000 2.64533 R39 2.61822 0.00000 0.00000 -0.00000 0.00000 2.61822 R40 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 -0.00000 -0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 -0.00000 -0.00000 0.00000 0.00000 2.04842 R43 2.64369 -0.00000 -0.00000 -0.00000 -0.00000 2.64369 R44 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 R45 2.61928 -0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.55370 -0.00000 0.00000 -0.00000 -0.00000 1.55370 A2 1.86579 -0.00000 0.00000 -0.00000 0.00000 1.86579 A3 1.79392 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0.00000 0.00888 D92 -3.12012 -0.00000 0.00000 -0.00000 0.00000 -3.12012 D93 3.13415 -0.00000 -0.00000 -0.00000 -0.00000 3.13415 D94 -0.00644 -0.00000 -0.00000 -0.00000 -0.00000 -0.00644 D95 -0.00693 -0.00000 -0.00000 0.00000 -0.00000 -0.00693 D96 3.13567 0.00000 -0.00000 -0.00000 -0.00000 3.13567 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D99 3.12443 0.00000 -0.00000 0.00000 0.00000 3.12443 D100 -0.01088 0.00000 -0.00000 -0.00000 -0.00000 -0.01088 D101 -0.00138 -0.00000 -0.00000 -0.00000 -0.00000 -0.00138 D102 -3.13954 -0.00000 -0.00000 -0.00000 -0.00000 -3.13954 D103 3.13395 0.00000 -0.00000 0.00000 -0.00000 3.13395 D104 -0.00421 -0.00000 -0.00000 0.00000 -0.00000 -0.00421 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14002 -0.00000 -0.00000 0.00000 0.00000 -3.14002 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00186 0.00000 -0.00000 0.00000 0.00000 -0.00186 D109 0.00092 0.00000 0.00000 -0.00000 -0.00000 0.00092 D110 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 0.00000 0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 -0.00000 -0.00000 -0.00000 -0.00000 0.00163 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 0.000006 0.000004 NO Predicted change in Energy=-5.599850D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695334 5.257301 7.294700 2 9 0 -1.100825 8.022716 3.891106 3 9 0 3.912794 9.708375 3.997457 4 8 0 3.114897 5.640129 4.848018 5 1 0 3.295253 5.419605 3.912535 6 7 0 5.250481 7.453925 0.932529 7 7 0 4.383819 6.031057 2.448305 8 7 0 4.972024 7.081491 3.069397 9 7 0 2.056603 7.510306 8.469258 10 7 0 -0.504671 9.396290 15.391845 11 6 0 4.574675 6.304199 1.169901 12 6 0 5.477661 7.916536 2.150256 13 6 0 4.954543 7.172619 4.519289 14 6 0 3.552138 6.930088 5.046558 15 6 0 2.440569 8.033170 4.940796 16 6 0 1.079876 7.561393 4.598085 17 6 0 0.133642 8.438849 4.214363 18 6 0 0.374090 9.858644 4.381727 19 6 0 1.662525 10.257987 4.341470 20 6 0 2.679094 9.399452 4.452152 21 6 0 3.098877 7.552762 6.298598 22 6 0 2.318476 6.883468 7.359222 23 6 0 1.041616 5.476928 8.864627 24 6 0 1.332590 6.725906 9.338968 25 6 0 0.939179 7.282746 10.647934 26 6 0 0.403096 6.470681 11.655026 27 6 0 0.027919 7.009343 12.875149 28 6 0 0.191186 8.379811 13.107576 29 6 0 0.732369 9.200528 12.112240 30 6 0 1.102036 8.651026 10.894637 31 6 0 -0.193658 8.942257 14.370984 32 1 0 4.213534 5.649993 0.389895 33 1 0 5.989137 8.831475 2.408586 34 1 0 0.850598 6.506714 4.674721 35 1 0 -0.454790 10.488616 4.699072 36 1 0 3.738330 8.328380 6.707345 37 1 0 0.478333 4.686868 9.339047 38 1 0 0.285266 5.404482 11.496231 39 1 0 -0.384970 6.373620 13.649992 40 1 0 0.859420 10.261572 12.294662 41 1 0 1.521724 9.280156 10.118941 42 1 0 5.338652 8.148587 4.802700 43 1 0 5.601557 6.395942 4.935097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201008 0.000000 3 F 5.966658 5.290476 0.000000 4 O 2.854465 4.936063 4.232105 0.000000 5 H 3.745014 5.109026 4.333833 0.977900 0.000000 6 N 7.611928 7.029637 4.033079 4.814730 4.103877 7 N 5.595909 6.010798 4.018009 2.742555 1.924270 8 N 5.649562 6.200049 2.980566 2.947870 2.506852 9 N 2.566347 5.584926 5.317327 4.210812 5.164205 10 N 9.356015 11.597806 12.224708 11.763602 12.729023 11 C 6.848340 6.524535 4.474547 4.012540 3.153009 12 C 6.916851 6.805755 3.011916 4.247658 3.755421 13 C 4.689754 6.146931 2.790628 2.416792 2.488865 14 C 3.361559 4.917212 2.991582 1.376442 1.906189 15 C 3.715062 3.693701 2.421497 2.487966 2.935733 16 C 3.599911 2.338396 3.604957 2.809810 3.156760 17 C 4.695701 1.342226 3.992586 4.137903 4.382091 18 C 5.603878 2.405559 3.562678 5.052259 5.334641 19 C 5.807711 3.582648 2.341822 4.867298 5.124424 20 C 5.119109 4.061769 1.350629 3.805147 4.063252 21 C 2.869023 4.863576 3.256436 2.400543 3.206590 22 C 1.742666 5.001733 4.671554 2.913130 3.869966 23 C 1.714717 5.983895 7.059615 4.523083 5.441083 24 C 2.543111 6.105934 6.639602 4.952188 5.916473 25 C 3.989784 7.096752 7.678211 6.408664 7.374821 26 C 4.706869 8.059097 9.024357 7.374215 8.331597 27 C 6.082050 9.111203 10.059347 8.708560 9.671153 28 C 6.767722 9.313438 9.930243 9.180101 10.146272 29 C 6.299606 8.504992 8.730563 8.433375 9.386103 30 C 4.982862 7.368637 7.522596 7.048313 8.000127 31 C 8.198841 10.559184 11.183021 10.608368 11.574141 32 H 7.360154 6.791959 5.438327 4.591509 3.647644 33 H 7.421965 7.288314 2.757655 4.939308 4.599970 34 H 3.023062 2.592367 4.481782 2.430648 2.781919 35 H 6.223101 2.674104 4.491863 6.022680 6.354238 36 H 3.735016 5.607321 3.046033 3.327530 4.058109 37 H 2.446598 6.580402 8.095903 5.294292 6.157839 38 H 4.434277 8.161760 9.376250 7.229183 8.159210 39 H 6.779644 9.923096 11.079838 9.500623 10.453338 40 H 7.123278 8.914863 8.858484 9.049719 9.981883 41 H 4.918316 6.873489 6.585830 6.600805 7.521219 42 H 5.276681 6.504899 2.261509 3.352536 3.523523 43 H 4.703488 6.975545 3.834487 2.600444 2.705162 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185739 6.622386 6.151590 0.000000 10 N 15.683316 14.239290 13.681930 7.618351 0.000000 11 C 1.354596 1.321116 2.090491 7.815113 15.415073 12 C 1.322300 2.200080 1.340816 7.197114 14.605398 13 C 3.609925 2.432666 1.452858 4.910636 12.367709 14 C 4.481519 2.872433 2.438886 3.779968 11.382654 15 C 4.929233 3.741282 3.288783 3.587598 10.943352 16 C 5.553540 4.228418 4.209039 3.992817 11.062680 17 C 6.158130 5.194269 5.153961 4.760683 11.236559 18 C 6.438854 5.870815 5.529537 5.005342 11.054804 19 C 5.688327 5.371820 4.760365 4.974303 11.293807 20 C 4.773348 4.274058 3.541536 4.482578 11.393562 21 C 5.782202 4.334907 3.762780 2.408299 9.953457 22 C 7.086922 5.395308 5.048081 1.301417 8.877358 23 C 9.194631 7.255796 7.183830 2.306760 7.768976 24 C 9.303123 7.567962 7.258060 1.376907 6.866135 25 C 10.630415 8.981436 8.587116 2.459075 5.390405 26 C 11.808296 10.040077 9.744804 3.736846 4.831878 27 C 13.042200 11.342398 10.981901 4.876310 3.509263 28 C 13.216864 11.692514 11.194064 5.074427 2.595252 29 C 12.184002 10.806030 10.209701 4.228683 3.510613 30 C 10.857543 9.432649 8.869872 2.845154 4.833406 31 C 14.575523 13.098804 12.564736 6.476459 1.159756 32 H 2.150321 2.100299 3.131170 8.566751 16.166469 33 H 2.149884 3.228152 2.129233 7.344526 14.527683 34 H 5.853220 4.203192 4.460222 4.106112 11.182270 35 H 7.479727 6.953267 6.611705 5.421414 10.748538 36 H 6.033222 4.881984 4.038737 2.569395 9.724404 37 H 10.054827 8.033803 8.076880 3.349518 7.731838 38 H 11.850965 9.952673 9.787215 4.090806 5.633324 39 H 13.952034 12.179347 11.880549 5.838950 3.490690 40 H 12.500494 11.281374 10.589237 4.861730 3.493136 41 H 10.081117 8.808342 8.150752 2.477885 5.650070 42 H 3.933008 3.307388 2.068199 4.962147 12.158585 43 H 4.154892 2.792877 2.084976 5.128236 12.475243 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057806 3.615146 1.517752 0.000000 15 C 4.665126 4.126093 2.690405 1.569574 0.000000 16 C 5.054365 5.045642 3.894919 2.590705 1.480375 17 C 5.792086 5.752555 4.993736 3.828188 2.452385 18 C 6.371407 5.898956 5.311704 4.372463 2.813405 19 C 5.845674 4.983881 4.515362 3.891362 2.431944 20 C 4.893566 3.915321 3.184487 2.685755 1.470508 21 C 5.480914 4.795798 2.598835 1.469956 1.583599 22 C 6.613144 6.179078 3.885573 2.621547 2.680579 23 C 8.507390 8.409100 6.088377 4.795002 4.887524 24 C 8.799011 8.383125 6.045445 4.836617 4.720219 25 C 10.198406 9.654534 7.327726 6.190908 5.948843 26 C 11.285727 10.871171 8.492769 7.334805 7.188432 27 C 12.577084 12.064245 9.701479 8.585642 8.356019 28 C 12.885310 12.174740 9.894724 8.853118 8.477982 29 C 11.953528 11.108895 8.921439 7.939135 7.463932 30 C 10.589490 9.805598 7.594245 6.569981 6.133648 31 C 14.281629 13.511556 11.255731 10.248158 9.833312 32 H 1.080193 3.135937 4.463113 4.874484 5.434486 33 H 3.149947 1.079563 2.877021 4.063635 4.431898 34 H 5.117961 5.456210 4.160523 2.759679 2.220106 35 H 7.433701 6.950254 6.347364 5.370227 3.804043 36 H 5.954835 4.895094 2.757272 2.179013 2.211793 37 H 9.280664 9.332885 7.031748 5.736356 5.864530 38 H 11.217914 10.982651 8.579404 7.389060 7.384379 39 H 13.429653 12.999806 10.607476 9.477846 9.305260 40 H 12.378377 11.390185 9.314939 8.419295 7.845071 41 H 9.912726 9.000490 6.897975 5.947644 5.404852 42 H 4.145196 2.666201 1.086451 2.176198 2.903666 43 H 3.903793 3.175357 1.093047 2.120814 3.559830 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412946 1.449704 0.000000 19 C 2.770731 2.379686 1.349504 0.000000 20 C 2.440749 2.731049 2.351354 1.335195 0.000000 21 C 2.639731 3.731193 4.051659 3.634790 2.644965 22 C 3.101224 4.133141 4.636570 4.574329 3.861512 23 C 4.748667 5.587696 6.304079 6.610825 6.126782 24 C 4.820567 5.534729 5.941970 6.128576 5.730784 25 C 6.057896 6.586069 6.798523 7.010477 6.774619 26 C 7.172733 7.701283 8.023715 8.331744 8.101806 27 C 8.361887 8.778604 8.965298 9.276277 9.148127 28 C 8.594824 8.893595 8.852165 9.084988 9.063427 29 C 7.698704 7.957078 7.766744 7.897359 7.906090 30 C 6.390176 6.753434 6.663800 6.770559 6.674793 31 C 9.951795 10.174355 10.047256 10.284344 10.336583 32 H 5.584096 6.248983 6.956205 6.584542 5.737149 33 H 5.523392 6.140180 6.039629 4.948793 3.931303 34 H 1.082030 2.111659 3.398285 3.852575 3.429412 35 H 3.306665 2.186948 1.088400 2.159651 3.326932 36 H 3.479170 4.384169 4.366728 3.691844 2.712023 37 H 5.576869 6.360704 7.164715 7.577299 7.136773 38 H 7.271044 7.890245 8.394260 8.754654 8.444480 39 H 9.246275 9.672912 9.930876 10.292188 10.156003 40 H 8.159464 8.315065 7.938037 7.993639 8.096877 41 H 5.799071 6.123611 5.879399 5.861327 5.785000 42 H 4.303933 5.246191 5.267674 4.263356 2.959863 43 H 4.681607 5.881413 6.294675 5.548310 4.218423 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367337 0.000000 25 C 4.863531 3.588525 2.540011 1.475884 0.000000 26 C 6.093395 4.721547 3.030112 2.508630 1.400381 27 C 7.278538 5.973939 4.411368 3.779825 2.421907 28 C 7.449890 6.309357 5.210814 4.270903 2.795154 29 C 6.489525 5.520479 4.950538 3.764978 2.421746 30 C 5.130023 4.135595 3.768221 2.485830 1.399849 31 C 8.828075 7.727499 6.622264 5.706385 4.230650 32 H 6.306802 7.326952 9.050530 9.462734 10.891035 33 H 5.012075 6.463535 8.798376 8.610868 9.787109 34 H 2.964110 3.082719 4.318826 4.694205 6.024064 35 H 4.879167 5.269203 6.686412 6.235491 6.899979 36 H 1.085153 2.128074 4.478494 3.909085 4.945386 37 H 4.932031 3.482942 1.080072 2.210753 2.943491 38 H 6.288633 4.841093 2.739097 2.738034 2.162194 39 H 8.220132 6.866029 5.073354 4.653928 3.404737 40 H 6.950223 6.156216 5.889920 4.632596 3.404626 41 H 4.479545 3.740986 4.033405 2.677372 2.146821 42 H 2.758498 4.154250 6.488569 6.216935 7.366940 43 H 3.075837 4.110070 6.089241 6.142233 7.427025 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721374 32 H 11.920409 13.238156 13.615087 12.733349 11.359455 33 H 11.057751 12.182168 12.177381 11.042224 9.794354 34 H 6.994728 8.256904 8.663507 7.911214 6.583969 35 H 8.078680 8.898685 8.692945 7.617321 6.647215 36 H 6.249350 7.317706 7.317638 6.245745 4.958584 37 H 2.924279 4.254501 5.284135 5.303608 4.303883 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406543 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871012 3.393065 2.145382 1.083350 42 H 8.609846 9.729656 9.773476 8.703666 7.437275 43 H 8.496295 9.720397 9.999863 9.115156 7.800462 31 32 33 34 35 31 C 0.000000 32 H 15.024420 0.000000 33 H 13.466187 4.165298 0.000000 34 H 10.051859 5.513895 6.078196 0.000000 35 H 9.798230 7.985895 7.036806 4.190487 0.000000 36 H 8.635319 6.878208 4.878377 3.973540 5.126601 37 H 6.624220 9.745084 9.776401 5.020594 7.487348 38 H 4.583604 11.783135 11.263379 6.933074 8.520415 39 H 2.674757 14.053471 13.154448 9.060896 9.851754 40 H 2.675944 13.200008 11.229144 8.494853 7.711789 41 H 4.597454 10.727453 8.922369 6.146700 5.894232 42 H 11.080994 5.194392 2.573178 4.780664 6.249035 43 H 11.362403 4.810604 3.530622 4.759377 7.313345 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588342 2.281597 0.000000 39 H 8.308010 4.708999 2.455022 0.000000 40 H 6.575976 6.321250 4.955649 4.301348 0.000000 41 H 4.178302 4.774431 4.294951 4.954973 2.477011 42 H 2.494199 7.495642 8.824408 10.685735 8.980964 43 H 3.216643 6.968725 8.502612 10.573003 9.570483 41 42 43 41 H 0.000000 42 H 6.641672 0.000000 43 H 7.199719 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248769 0.0642523 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8931443083 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8590271770 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3053. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3460 2683. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3053. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2172 398. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 2 cycles NFock= 2 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 0.000001452 -0.000000290 0.000000073 2 9 -0.000000118 -0.000002287 -0.000000175 3 9 -0.000001262 0.000001071 0.000000074 4 8 0.000001345 0.000000542 0.000000125 5 1 0.000001538 0.000000622 0.000000113 6 7 0.000000297 0.000001793 0.000000063 7 7 0.000001168 0.000001307 0.000000144 8 7 0.000000446 0.000001660 0.000000120 9 7 0.000000057 -0.000000020 0.000000055 10 7 -0.000001434 -0.000001376 -0.000000044 11 6 0.000001031 0.000001363 0.000000148 12 6 -0.000000066 0.000001936 0.000000110 13 6 0.000000352 0.000001736 0.000000089 14 6 0.000000543 0.000000813 0.000000090 15 6 -0.000000231 0.000000108 0.000000086 16 6 0.000000041 -0.000000802 0.000000022 17 6 -0.000000516 -0.000001417 -0.000000150 18 6 -0.000001387 -0.000001308 -0.000000233 19 6 -0.000001686 -0.000000541 -0.000000128 20 6 -0.000001166 0.000000303 -0.000000115 21 6 0.000000043 0.000000626 0.000000023 22 6 0.000000419 0.000000122 0.000000023 23 6 0.000001327 -0.000000642 0.000000048 24 6 0.000000485 -0.000000468 -0.000000019 25 6 0.000000072 -0.000000652 -0.000000053 26 6 0.000000525 -0.000000966 0.000000030 27 6 0.000000202 -0.000000961 -0.000000004 28 6 -0.000000745 -0.000000979 0.000000055 29 6 -0.000001269 -0.000000841 0.000000051 30 6 -0.000000819 -0.000000485 -0.000000051 31 6 -0.000001050 -0.000001400 -0.000000535 32 1 0.000001489 0.000001083 0.000000142 33 1 -0.000000667 0.000002345 0.000000069 34 1 0.000000781 -0.000001000 0.000000015 35 1 -0.000001846 -0.000001810 -0.000000260 36 1 -0.000000484 0.000001038 0.000000020 37 1 0.000001839 -0.000001005 0.000000067 38 1 0.000001266 -0.000001052 0.000000010 39 1 0.000000589 -0.000001397 -0.000000071 40 1 -0.000001899 -0.000000662 -0.000000172 41 1 -0.000001205 -0.000000291 -0.000000103 42 1 -0.000000302 0.000002004 0.000000078 43 1 0.000000845 0.000002182 0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002345 RMS 0.000000916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000080 Search for a local minimum. Step number 193 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= -3.64D-12 DEPred=-5.60D-12 R= 6.50D-01 Trust test= 6.50D-01 RLast= 1.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-1.76399770D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36507 0.63493 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000664 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 -0.00000 0.00000 3.29316 R2 3.24035 0.00000 0.00000 0.00000 0.00000 3.24035 R3 2.53644 -0.00000 0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 0.00000 -0.00000 0.00000 -0.00000 2.55232 R5 1.84796 0.00000 -0.00000 0.00000 0.00000 1.84796 R6 2.60110 -0.00000 -0.00000 0.00000 0.00000 2.60110 R7 2.55982 -0.00000 -0.00000 0.00000 -0.00000 2.55982 R8 2.49879 0.00000 0.00000 -0.00000 0.00000 2.49879 R9 2.55997 -0.00000 -0.00000 0.00000 -0.00000 2.55997 R10 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 0.00000 0.00000 -0.00000 0.00000 2.53378 R12 2.74550 0.00000 0.00000 -0.00000 0.00000 2.74550 R13 2.45932 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-0.00000 -0.00186 D109 0.00092 -0.00000 0.00000 0.00000 0.00000 0.00092 D110 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D111 -3.13895 -0.00000 0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-9.515005D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695323 5.257305 7.294697 2 9 0 -1.100824 8.022712 3.891089 3 9 0 3.912794 9.708376 3.997460 4 8 0 3.114896 5.640130 4.848019 5 1 0 3.295255 5.419605 3.912536 6 7 0 5.250487 7.453926 0.932534 7 7 0 4.383823 6.031057 2.448308 8 7 0 4.972026 7.081492 3.069401 9 7 0 2.056598 7.510307 8.469258 10 7 0 -0.504655 9.396287 15.391854 11 6 0 4.574681 6.304198 1.169905 12 6 0 5.477663 7.916537 2.150261 13 6 0 4.954541 7.172620 4.519293 14 6 0 3.552136 6.930089 5.046559 15 6 0 2.440566 8.033170 4.940793 16 6 0 1.079875 7.561391 4.598077 17 6 0 0.133641 8.438847 4.214351 18 6 0 0.374087 9.858641 4.381716 19 6 0 1.662522 10.257986 4.341464 20 6 0 2.679092 9.399452 4.452150 21 6 0 3.098871 7.552764 6.298597 22 6 0 2.318469 6.883470 7.359221 23 6 0 1.041607 5.476931 8.864625 24 6 0 1.332584 6.725907 9.338968 25 6 0 0.939177 7.282746 10.647935 26 6 0 0.403097 6.470681 11.655028 27 6 0 0.027923 7.009342 12.875153 28 6 0 0.191193 8.379810 13.107581 29 6 0 0.732374 9.200527 12.112244 30 6 0 1.102036 8.651026 10.894639 31 6 0 -0.193645 8.942255 14.370991 32 1 0 4.213543 5.649992 0.389898 33 1 0 5.989138 8.831477 2.408592 34 1 0 0.850598 6.506712 4.674712 35 1 0 -0.454794 10.488613 4.699058 36 1 0 3.738322 8.328382 6.707345 37 1 0 0.478323 4.686872 9.339045 38 1 0 0.285265 5.404483 11.496232 39 1 0 -0.384963 6.373619 13.649996 40 1 0 0.859426 10.261570 12.294667 41 1 0 1.521723 9.280156 10.118943 42 1 0 5.338650 8.148589 4.802704 43 1 0 5.601555 6.395944 4.935103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201006 0.000000 3 F 5.966657 5.290476 0.000000 4 O 2.854467 4.936062 4.232106 0.000000 5 H 3.745015 5.109024 4.333835 0.977900 0.000000 6 N 7.611929 7.029631 4.033081 4.814730 4.103877 7 N 5.595911 6.010795 4.018012 2.742556 1.924271 8 N 5.649563 6.200045 2.980568 2.947870 2.506852 9 N 2.566347 5.584936 5.317326 4.210812 5.164206 10 N 9.356015 11.597833 12.224707 11.763601 12.729023 11 C 6.848341 6.524530 4.474549 4.012541 3.153009 12 C 6.916852 6.805750 3.011918 4.247657 3.755421 13 C 4.689756 6.146929 2.790628 2.416792 2.488865 14 C 3.361560 4.917212 2.991582 1.376442 1.906189 15 C 3.715061 3.693701 2.421497 2.487965 2.935733 16 C 3.599910 2.338396 3.604957 2.809810 3.156758 17 C 4.695699 1.342226 3.992586 4.137902 4.382090 18 C 5.603876 2.405559 3.562678 5.052258 5.334641 19 C 5.807709 3.582648 2.341822 4.867297 5.124424 20 C 5.119107 4.061769 1.350629 3.805147 4.063252 21 C 2.869023 4.863577 3.256435 2.400542 3.206590 22 C 1.742667 5.001737 4.671553 2.913130 3.869967 23 C 1.714717 5.983901 7.059614 4.523084 5.441084 24 C 2.543111 6.105945 6.639601 4.952188 5.916473 25 C 3.989784 7.096769 7.678209 6.408664 7.374822 26 C 4.706869 8.059115 9.024356 7.374215 8.331597 27 C 6.082050 9.111224 10.059346 8.708560 9.671153 28 C 6.767722 9.313461 9.930242 9.180101 10.146273 29 C 6.299606 8.505014 8.730562 8.433375 9.386104 30 C 4.982862 7.368656 7.522595 7.048313 8.000128 31 C 8.198841 10.559208 11.183020 10.608368 11.574142 32 H 7.360155 6.791953 5.438330 4.591510 3.647644 33 H 7.421966 7.288309 2.757655 4.939308 4.599970 34 H 3.023062 2.592367 4.481782 2.430647 2.781917 35 H 6.223097 2.674105 4.491863 6.022680 6.354237 36 H 3.735016 5.607322 3.046031 3.327530 4.058109 37 H 2.446598 6.580407 8.095902 5.294293 6.157841 38 H 4.434278 8.161775 9.376249 7.229183 8.159210 39 H 6.779644 9.923117 11.079837 9.500623 10.453338 40 H 7.123278 8.914886 8.858483 9.049720 9.981883 41 H 4.918316 6.873506 6.585829 6.600806 7.521220 42 H 5.276683 6.504898 2.261509 3.352536 3.523522 43 H 4.703492 6.975544 3.834488 2.600444 2.705162 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185739 6.622386 6.151590 0.000000 10 N 15.683314 14.239289 13.681927 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815114 15.415073 12 C 1.322300 2.200080 1.340816 7.197113 14.605395 13 C 3.609925 2.432666 1.452858 4.910635 12.367704 14 C 4.481518 2.872433 2.438886 3.779968 11.382653 15 C 4.929232 3.741282 3.288782 3.587601 10.943357 16 C 5.553536 4.228417 4.209037 3.992823 11.062693 17 C 6.158125 5.194267 5.153958 4.760692 11.236578 18 C 6.438850 5.870814 5.529536 5.005349 11.054822 19 C 5.688325 5.371820 4.760364 4.974306 11.293817 20 C 4.773347 4.274059 3.541536 4.482580 11.393567 21 C 5.782202 4.334907 3.762780 2.408299 9.953456 22 C 7.086921 5.395309 5.048081 1.301417 8.877357 23 C 9.194632 7.255797 7.183831 2.306760 7.768976 24 C 9.303123 7.567963 7.258060 1.376907 6.866134 25 C 10.630415 8.981436 8.587115 2.459074 5.390405 26 C 11.808296 10.040077 9.744803 3.736846 4.831878 27 C 13.042200 11.342398 10.981899 4.876309 3.509263 28 C 13.216864 11.692514 11.194063 5.074427 2.595252 29 C 12.184001 10.806030 10.209700 4.228683 3.510612 30 C 10.857543 9.432649 8.869871 2.845154 4.833405 31 C 14.575522 13.098804 12.564733 6.476459 1.159756 32 H 2.150321 2.100299 3.131170 8.566752 16.166471 33 H 2.149884 3.228152 2.129233 7.344524 14.527678 34 H 5.853216 4.203190 4.460220 4.106120 11.182284 35 H 7.479723 6.953265 6.611704 5.421421 10.748560 36 H 6.033222 4.881985 4.038737 2.569393 9.724400 37 H 10.054828 8.033805 8.076881 3.349518 7.731838 38 H 11.850965 9.952673 9.787214 4.090805 5.633324 39 H 13.952033 12.179347 11.880547 5.838949 3.490690 40 H 12.500494 11.281374 10.589235 4.861730 3.493136 41 H 10.081116 8.808343 8.150751 2.477885 5.650069 42 H 3.933008 3.307388 2.068199 4.962145 12.158579 43 H 4.154893 2.792877 2.084976 5.128233 12.475235 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057806 3.615145 1.517752 0.000000 15 C 4.665125 4.126092 2.690405 1.569574 0.000000 16 C 5.054362 5.045639 3.894919 2.590705 1.480375 17 C 5.792082 5.752551 4.993736 3.828188 2.452385 18 C 6.371404 5.898953 5.311704 4.372462 2.813405 19 C 5.845673 4.983879 4.515362 3.891362 2.431944 20 C 4.893566 3.915320 3.184487 2.685755 1.470508 21 C 5.480914 4.795798 2.598836 1.469956 1.583599 22 C 6.613144 6.179077 3.885573 2.621547 2.680580 23 C 8.507391 8.409100 6.088377 4.795003 4.887525 24 C 8.799012 8.383124 6.045444 4.836618 4.720222 25 C 10.198407 9.654533 7.327724 6.190907 5.948846 26 C 11.285727 10.871169 8.492767 7.334805 7.188435 27 C 12.577085 12.064243 9.701475 8.585641 8.356023 28 C 12.885311 12.174738 9.894720 8.853118 8.477986 29 C 11.953528 11.108893 8.921436 7.939134 7.463937 30 C 10.589491 9.805597 7.594243 6.569981 6.133652 31 C 14.281630 13.511553 11.255727 10.248157 9.833317 32 H 1.080193 3.135937 4.463113 4.874484 5.434485 33 H 3.149947 1.079563 2.877021 4.063634 4.431896 34 H 5.117957 5.456207 4.160522 2.759679 2.220106 35 H 7.433698 6.950251 6.347364 5.370227 3.804043 36 H 5.954835 4.895093 2.757272 2.179013 2.211792 37 H 9.280665 9.332886 7.031749 5.736357 5.864531 38 H 11.217915 10.982649 8.579402 7.389060 7.384382 39 H 13.429653 12.999804 10.607472 9.477845 9.305264 40 H 12.378378 11.390182 9.314935 8.419294 7.845076 41 H 9.912727 9.000489 6.897973 5.947644 5.404857 42 H 4.145196 2.666201 1.086451 2.176198 2.903667 43 H 3.903793 3.175358 1.093047 2.120814 3.559830 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770731 2.379686 1.349504 0.000000 20 C 2.440749 2.731049 2.351354 1.335195 0.000000 21 C 2.639732 3.731194 4.051660 3.634789 2.644964 22 C 3.101226 4.133144 4.636572 4.574329 3.861512 23 C 4.748670 5.587701 6.304081 6.610826 6.126783 24 C 4.820574 5.534738 5.941976 6.128579 5.730786 25 C 6.057905 6.586081 6.798534 7.010482 6.774622 26 C 7.172742 7.701296 8.023726 8.331750 8.101809 27 C 8.361898 8.778619 8.965311 9.276284 9.148131 28 C 8.594836 8.893612 8.852180 9.084997 9.063431 29 C 7.698716 7.957095 7.766759 7.897368 7.906094 30 C 6.390187 6.753448 6.663813 6.770567 6.674797 31 C 9.951807 10.174373 10.047273 10.284353 10.336588 32 H 5.584093 6.248979 6.956203 6.584541 5.737149 33 H 5.523389 6.140176 6.039626 4.948790 3.931301 34 H 1.082030 2.111659 3.398285 3.852575 3.429412 35 H 3.306665 2.186948 1.088400 2.159651 3.326932 36 H 3.479170 4.384170 4.366729 3.691844 2.712022 37 H 5.576872 6.360708 7.164717 7.577299 7.136774 38 H 7.271052 7.890256 8.394269 8.754658 8.444482 39 H 9.246285 9.672927 9.930889 10.292196 10.156007 40 H 8.159476 8.315082 7.938053 7.993649 8.096882 41 H 5.799081 6.123625 5.879412 5.861334 5.785004 42 H 4.303933 5.246191 5.267674 4.263357 2.959864 43 H 4.681607 5.881412 6.294675 5.548311 4.218423 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367337 0.000000 25 C 4.863530 3.588525 2.540011 1.475884 0.000000 26 C 6.093394 4.721547 3.030113 2.508630 1.400381 27 C 7.278538 5.973939 4.411368 3.779825 2.421906 28 C 7.449889 6.309356 5.210814 4.270903 2.795154 29 C 6.489524 5.520479 4.950538 3.764978 2.421746 30 C 5.130022 4.135595 3.768221 2.485830 1.399849 31 C 8.828074 7.727499 6.622264 5.706385 4.230650 32 H 6.306802 7.326952 9.050532 9.462735 10.891037 33 H 5.012074 6.463534 8.798375 8.610866 9.787106 34 H 2.964112 3.082723 4.318832 4.694213 6.024074 35 H 4.879167 5.269205 6.686414 6.235498 6.899991 36 H 1.085153 2.128074 4.478494 3.909084 4.945383 37 H 4.932031 3.482942 1.080072 2.210753 2.943491 38 H 6.288632 4.841093 2.739098 2.738034 2.162194 39 H 8.220131 6.866029 5.073355 4.653928 3.404737 40 H 6.950223 6.156216 5.889919 4.632596 3.404626 41 H 4.479545 3.740986 4.033404 2.677372 2.146821 42 H 2.758498 4.154250 6.488569 6.216934 7.366937 43 H 3.075838 4.110071 6.089241 6.142232 7.427021 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454134 1.435496 2.454822 3.721374 32 H 11.920410 13.238158 13.615089 12.733351 11.359457 33 H 11.057748 12.182165 12.177378 11.042221 9.794352 34 H 6.994739 8.256916 8.663520 7.911227 6.583981 35 H 8.078693 8.898701 8.692963 7.617340 6.647231 36 H 6.249348 7.317703 7.317635 6.245742 4.958582 37 H 2.924279 4.254501 5.284136 5.303608 4.303883 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147174 1.083975 2.156611 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609843 9.729652 9.773472 8.703662 7.437271 43 H 8.496290 9.720392 9.999857 9.115151 7.800457 31 32 33 34 35 31 C 0.000000 32 H 15.024422 0.000000 33 H 13.466182 4.165298 0.000000 34 H 10.051872 5.513891 6.078193 0.000000 35 H 9.798251 7.985892 7.036803 4.190487 0.000000 36 H 8.635315 6.878208 4.878376 3.973541 5.126601 37 H 6.624220 9.745086 9.776401 5.020599 7.487349 38 H 4.583604 11.783136 11.263377 6.933083 8.520425 39 H 2.674757 14.053473 13.154444 9.060908 9.851769 40 H 2.675944 13.200010 11.229140 8.494866 7.711809 41 H 4.597454 10.727455 8.922366 6.146711 5.894247 42 H 11.080988 5.194392 2.573178 4.780664 6.249036 43 H 11.362395 4.810604 3.530623 4.759376 7.313345 36 37 38 39 40 36 H 0.000000 37 H 5.551039 0.000000 38 H 6.588340 2.281598 0.000000 39 H 8.308008 4.708999 2.455022 0.000000 40 H 6.575973 6.321250 4.955649 4.301348 0.000000 41 H 4.178299 4.774430 4.294951 4.954973 2.477011 42 H 2.494200 7.495642 8.824405 10.685731 8.980960 43 H 3.216644 6.968726 8.502608 10.572997 9.570477 41 42 43 41 H 0.000000 42 H 6.641669 0.000000 43 H 7.199715 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248765 0.0642522 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8928932968 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8587761690 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000008 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 4.12D-15 for 2355 1845. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 212. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2235 212. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001545 -0.000000284 0.000000087 2 9 -0.000000200 -0.000002279 -0.000000113 3 9 -0.000001302 0.000001024 -0.000000033 4 8 0.000001364 0.000000546 0.000000111 5 1 0.000001520 0.000000615 0.000000126 6 7 0.000000286 0.000001794 0.000000097 7 7 0.000001138 0.000001294 0.000000143 8 7 0.000000494 0.000001676 0.000000113 9 7 -0.000000006 0.000000001 -0.000000015 10 7 -0.000001471 -0.000001426 -0.000000229 11 6 0.000000999 0.000001344 0.000000136 12 6 -0.000000050 0.000001974 0.000000105 13 6 0.000000349 0.000001759 0.000000102 14 6 0.000000496 0.000000807 0.000000092 15 6 -0.000000226 0.000000157 -0.000000025 16 6 0.000000095 -0.000000817 -0.000000001 17 6 -0.000000469 -0.000001444 -0.000000088 18 6 -0.000001398 -0.000001317 -0.000000155 19 6 -0.000001686 -0.000000390 -0.000000169 20 6 -0.000001132 0.000000176 -0.000000031 21 6 0.000000046 0.000000583 0.000000008 22 6 0.000000469 0.000000112 0.000000032 23 6 0.000001329 -0.000000654 0.000000055 24 6 0.000000481 -0.000000453 0.000000036 25 6 0.000000089 -0.000000650 -0.000000022 26 6 0.000000592 -0.000000960 -0.000000043 27 6 0.000000164 -0.000001273 -0.000000083 28 6 -0.000000705 -0.000001077 -0.000000175 29 6 -0.000001170 -0.000000662 -0.000000207 30 6 -0.000000807 -0.000000557 -0.000000099 31 6 -0.000001195 -0.000001125 0.000000129 32 1 0.000001477 0.000001087 0.000000148 33 1 -0.000000660 0.000002324 0.000000070 34 1 0.000000785 -0.000000952 0.000000014 35 1 -0.000001843 -0.000001815 -0.000000238 36 1 -0.000000486 0.000001026 0.000000014 37 1 0.000001834 -0.000001007 0.000000068 38 1 0.000001280 -0.000001033 0.000000033 39 1 0.000000557 -0.000001398 -0.000000016 40 1 -0.000001927 -0.000000614 -0.000000139 41 1 -0.000001209 -0.000000293 -0.000000076 42 1 -0.000000301 0.000002001 0.000000077 43 1 0.000000851 0.000002181 0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002324 RMS 0.000000916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000036 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= -2.73D-12 DEPred=-9.52D-12 R= 2.87D-01 Trust test= 2.87D-01 RLast= 1.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-2.25610211D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99651186D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001281 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24035 -0.00000 0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 -0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 -0.00000 0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 0.00000 0.00000 0.00000 0.00000 2.55982 R8 2.49879 0.00000 0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 -0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 0.00000 0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R15 2.19162 -0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 -0.00000 0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 -0.00000 0.00000 0.00000 0.00000 2.86814 R19 2.05309 -0.00000 0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R21 2.96606 0.00000 0.00000 0.00000 0.00000 2.96607 R22 2.77782 -0.00000 0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 -0.00000 0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 -0.00000 0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 -0.00000 0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 -0.00000 0.00000 0.00000 0.00000 2.54414 R27 2.04474 -0.00000 0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 -0.00000 0.00000 -0.00000 -0.00000 2.73954 R29 2.55019 0.00000 0.00000 0.00000 0.00000 2.55019 R30 2.05678 -0.00000 0.00000 0.00000 0.00000 2.05678 R31 2.52315 0.00000 0.00000 0.00000 0.00000 2.52315 R32 2.79137 -0.00000 0.00000 0.00000 0.00000 2.79137 R33 2.05064 -0.00000 0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R35 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R36 2.78902 -0.00000 0.00000 0.00000 0.00000 2.78902 R37 2.64634 -0.00000 0.00000 0.00000 0.00000 2.64634 R38 2.64533 -0.00000 0.00000 0.00000 0.00000 2.64533 R39 2.61822 0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R42 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R43 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R44 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R47 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.55370 0.00000 0.00000 -0.00000 -0.00000 1.55370 A2 1.86579 0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79392 -0.00000 0.00000 -0.00000 -0.00000 1.79392 A4 1.79324 -0.00000 0.00000 0.00000 0.00000 1.79324 A5 1.90961 0.00000 0.00000 0.00000 0.00000 1.90961 A6 2.09550 -0.00000 0.00000 0.00000 0.00000 2.09550 A7 2.27783 -0.00000 0.00000 -0.00000 -0.00000 2.27783 A8 1.94999 -0.00000 0.00000 0.00000 0.00000 1.94999 A9 2.00108 0.00000 0.00000 -0.00000 -0.00000 2.00108 A10 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A11 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A12 1.92690 -0.00000 0.00000 0.00000 0.00000 1.92690 A13 2.21214 -0.00000 0.00000 0.00000 0.00000 2.21214 A14 2.14415 0.00000 0.00000 -0.00000 -0.00000 2.14415 A15 1.92601 -0.00000 0.00000 -0.00000 -0.00000 1.92601 A16 1.88853 0.00000 0.00000 0.00000 0.00000 1.88853 A17 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A18 1.96016 0.00000 0.00000 0.00000 0.00000 1.96016 A19 1.87680 -0.00000 0.00000 -0.00000 -0.00000 1.87680 A20 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A21 1.97487 -0.00000 0.00000 -0.00000 -0.00000 1.97487 A22 2.00860 -0.00000 0.00000 0.00000 0.00000 2.00860 A23 2.00633 -0.00000 0.00000 0.00000 0.00000 2.00633 A24 2.11608 0.00000 0.00000 -0.00000 -0.00000 2.11608 A25 2.10962 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2.09610 A44 2.19267 -0.00000 0.00000 -0.00000 -0.00000 2.19267 A45 2.02851 0.00000 0.00000 0.00000 0.00000 2.02851 A46 2.13351 -0.00000 0.00000 -0.00000 -0.00000 2.13351 A47 1.92954 0.00000 0.00000 -0.00000 -0.00000 1.92954 A48 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A49 1.99225 0.00000 0.00000 -0.00000 -0.00000 1.99225 A50 2.19586 -0.00000 0.00000 -0.00000 -0.00000 2.19586 A51 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A52 1.93209 0.00000 0.00000 0.00000 0.00000 1.93209 A53 2.10284 -0.00000 0.00000 -0.00000 -0.00000 2.10284 A54 2.24820 -0.00000 0.00000 0.00000 0.00000 2.24820 A55 1.99670 0.00000 0.00000 -0.00000 -0.00000 1.99670 A56 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A57 2.20879 -0.00000 0.00000 0.00000 0.00000 2.20879 A58 2.11891 -0.00000 0.00000 0.00000 0.00000 2.11891 A59 2.08757 0.00000 0.00000 0.00000 0.00000 2.08757 A60 2.07671 0.00000 0.00000 -0.00000 -0.00000 2.07671 A61 2.10775 0.00000 0.00000 0.00000 0.00000 2.10775 A62 2.10186 -0.00000 0.00000 0.00000 0.00000 2.10186 A63 2.07351 -0.00000 0.00000 -0.00000 -0.00000 2.07351 A64 2.08904 -0.00000 0.00000 -0.00000 -0.00000 2.08904 A65 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A66 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A67 2.09603 -0.00000 0.00000 -0.00000 -0.00000 2.09603 A68 2.09272 0.00000 0.00000 -0.00000 -0.00000 2.09272 A69 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A70 2.08932 -0.00000 0.00000 0.00000 0.00000 2.08932 A71 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A72 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A73 2.10749 0.00000 0.00000 0.00000 0.00000 2.10749 A74 2.07889 0.00000 0.00000 -0.00000 -0.00000 2.07889 A75 2.09681 -0.00000 0.00000 -0.00000 -0.00000 2.09681 A76 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 A77 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D2 3.13443 0.00000 0.00000 0.00000 0.00000 3.13443 D3 -0.00873 -0.00000 0.00000 0.00000 0.00000 -0.00873 D4 3.12197 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0.00001 1.21628 D23 2.27260 0.00000 0.00000 0.00001 0.00001 2.27261 D24 0.12159 0.00000 0.00000 0.00001 0.00001 0.12160 D25 -1.95176 0.00000 0.00000 0.00001 0.00001 -1.95175 D26 -0.00443 -0.00000 0.00000 -0.00000 -0.00000 -0.00443 D27 -3.13207 -0.00000 0.00000 -0.00000 -0.00000 -3.13207 D28 -0.00259 0.00000 0.00000 0.00000 0.00000 -0.00259 D29 -3.13471 0.00000 0.00000 0.00000 0.00000 -3.13471 D30 1.17087 0.00000 0.00000 0.00000 0.00000 1.17088 D31 -1.32503 0.00000 0.00000 0.00000 0.00000 -1.32503 D32 -2.63035 0.00000 0.00000 0.00001 0.00001 -2.63034 D33 -3.00356 -0.00000 0.00000 0.00000 0.00000 -3.00356 D34 0.78372 0.00000 0.00000 0.00001 0.00001 0.78372 D35 -0.52159 -0.00000 0.00000 0.00001 0.00001 -0.52159 D36 -0.90516 0.00000 0.00000 0.00000 0.00000 -0.90515 D37 2.88212 0.00000 0.00000 0.00001 0.00001 2.88213 D38 1.57681 0.00000 0.00000 0.00001 0.00001 1.57682 D39 -0.03495 0.00000 0.00000 -0.00000 -0.00000 -0.03495 D40 -2.58470 0.00000 0.00000 0.00000 0.00000 -2.58470 D41 2.44944 0.00000 0.00000 -0.00000 -0.00000 2.44944 D42 -0.10031 0.00000 0.00000 0.00000 0.00000 -0.10031 D43 0.07799 -0.00000 0.00000 0.00000 0.00000 0.07800 D44 2.67106 0.00000 0.00000 0.00000 0.00000 2.67106 D45 -2.39296 -0.00000 0.00000 -0.00000 -0.00000 -2.39296 D46 0.20010 -0.00000 0.00000 -0.00000 -0.00000 0.20010 D47 -2.89970 0.00000 0.00000 0.00001 0.00001 -2.89969 D48 0.25882 0.00000 0.00000 0.00001 0.00001 0.25883 D49 -0.27819 0.00000 0.00000 0.00001 0.00001 -0.27818 D50 2.88034 0.00000 0.00000 0.00000 0.00000 2.88034 D51 2.27671 0.00000 0.00000 0.00001 0.00001 2.27672 D52 -0.84795 0.00000 0.00000 0.00001 0.00001 -0.84794 D53 0.06505 -0.00000 0.00000 -0.00001 -0.00001 0.06503 D54 3.09162 -0.00000 0.00000 -0.00001 -0.00001 3.09161 D55 -2.50837 -0.00000 0.00000 -0.00001 -0.00001 -2.50838 D56 0.51821 -0.00000 0.00000 -0.00001 -0.00001 0.51820 D57 1.22662 0.00000 0.00000 -0.00001 -0.00001 1.22661 D58 -2.02998 -0.00000 0.00000 -0.00001 -0.00001 -2.03000 D59 -0.22248 0.00000 0.00000 -0.00000 -0.00000 -0.22248 D60 -2.56453 0.00000 0.00000 -0.00000 -0.00000 -2.56453 D61 2.28300 0.00000 0.00000 0.00000 0.00000 2.28300 D62 -0.05905 0.00000 0.00000 0.00000 0.00000 -0.05905 D63 3.13257 -0.00000 0.00000 -0.00000 -0.00000 3.13257 D64 -0.20337 0.00000 0.00000 -0.00000 -0.00000 -0.20337 D65 -0.02615 0.00000 0.00000 0.00000 0.00000 -0.02615 D66 2.92110 0.00000 0.00000 -0.00000 -0.00000 2.92110 D67 -2.83580 -0.00000 0.00000 -0.00000 -0.00000 -2.83580 D68 0.48866 -0.00000 0.00000 -0.00000 -0.00000 0.48865 D69 0.49639 -0.00000 0.00000 -0.00000 -0.00000 0.49639 D70 -2.46234 -0.00000 0.00000 -0.00000 -0.00000 -2.46235 D71 -0.26150 0.00000 0.00000 0.00000 0.00000 -0.26150 D72 2.68490 0.00000 0.00000 0.00000 0.00000 2.68490 D73 2.76702 -0.00000 0.00000 0.00000 0.00000 2.76702 D74 -0.25585 0.00000 0.00000 0.00000 0.00000 -0.25585 D75 -0.07123 0.00000 0.00000 0.00000 0.00000 -0.07123 D76 3.05466 0.00000 0.00000 0.00000 0.00000 3.05466 D77 1.26043 -0.00000 0.00000 0.00000 0.00000 1.26043 D78 -1.89686 0.00000 0.00000 0.00000 0.00000 -1.89686 D79 -2.68650 -0.00000 0.00000 0.00000 0.00000 -2.68649 D80 0.43940 0.00000 0.00000 0.00000 0.00000 0.43940 D81 0.00837 0.00000 0.00000 -0.00000 -0.00000 0.00837 D82 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D83 -3.12118 0.00000 0.00000 -0.00000 -0.00000 -3.12118 D84 0.01010 -0.00000 0.00000 -0.00000 -0.00000 0.01010 D85 -2.95281 -0.00000 0.00000 -0.00002 -0.00002 -2.95283 D86 0.18931 -0.00000 0.00000 -0.00002 -0.00002 0.18929 D87 0.19952 -0.00000 0.00000 -0.00002 -0.00002 0.19951 D88 -2.94154 -0.00000 0.00000 -0.00001 -0.00001 -2.94156 D89 -3.13219 0.00000 0.00000 0.00000 0.00000 -3.13219 D90 0.02199 0.00000 0.00000 0.00000 0.00000 0.02199 D91 0.00888 0.00000 0.00000 0.00000 0.00000 0.00888 D92 -3.12012 -0.00000 0.00000 -0.00000 -0.00000 -3.12012 D93 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D94 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D95 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D96 3.13567 -0.00000 0.00000 0.00000 0.00000 3.13567 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D99 3.12443 0.00000 0.00000 0.00000 0.00000 3.12443 D100 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D104 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D110 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00163 0.00000 0.00000 -0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-6.438569D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695338 5.257301 7.294704 2 9 0 -1.100819 8.022699 3.891087 3 9 0 3.912798 9.708373 3.997466 4 8 0 3.114901 5.640128 4.848023 5 1 0 3.295252 5.419607 3.912538 6 7 0 5.250475 7.453936 0.932531 7 7 0 4.383805 6.031069 2.448304 8 7 0 4.972021 7.081496 3.069399 9 7 0 2.056605 7.510307 8.469262 10 7 0 -0.504673 9.396291 15.391848 11 6 0 4.574660 6.304214 1.169901 12 6 0 5.477662 7.916540 2.150260 13 6 0 4.954544 7.172620 4.519291 14 6 0 3.552140 6.930088 5.046562 15 6 0 2.440568 8.033169 4.940799 16 6 0 1.079878 7.561387 4.598085 17 6 0 0.133645 8.438838 4.214348 18 6 0 0.374088 9.858634 4.381702 19 6 0 1.662523 10.257981 4.341452 20 6 0 2.679093 9.399449 4.452150 21 6 0 3.098877 7.552764 6.298600 22 6 0 2.318478 6.883468 7.359226 23 6 0 1.041620 5.476927 8.864631 24 6 0 1.332593 6.725906 9.338972 25 6 0 0.939181 7.282746 10.647938 26 6 0 0.403085 6.470684 11.655025 27 6 0 0.027906 7.009346 12.875148 28 6 0 0.191187 8.379812 13.107579 29 6 0 0.732385 9.200526 12.112249 30 6 0 1.102052 8.651024 10.894646 31 6 0 -0.193658 8.942258 14.370987 32 1 0 4.213511 5.650015 0.389894 33 1 0 5.989147 8.831474 2.408592 34 1 0 0.850601 6.506708 4.674728 35 1 0 -0.454796 10.488607 4.699033 36 1 0 3.738329 8.328383 6.707346 37 1 0 0.478339 4.686867 9.339052 38 1 0 0.285243 5.404487 11.496226 39 1 0 -0.384994 6.373625 13.649986 40 1 0 0.859445 10.261567 12.294675 41 1 0 1.521751 9.280151 10.118954 42 1 0 5.338654 8.148587 4.802704 43 1 0 5.601558 6.395941 4.935096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201013 0.000000 3 F 5.966653 5.290479 0.000000 4 O 2.854464 4.936058 4.232104 0.000000 5 H 3.745012 5.109010 4.333831 0.977900 0.000000 6 N 7.611928 7.029615 4.033075 4.814733 4.103880 7 N 5.595906 6.010767 4.017999 2.742554 1.924270 8 N 5.649562 6.200034 2.980561 2.947871 2.506854 9 N 2.566347 5.584940 5.317321 4.210811 5.164204 10 N 9.356015 11.597829 12.224703 11.763601 12.729022 11 C 6.848338 6.524500 4.474537 4.012541 3.153010 12 C 6.916852 6.805745 3.011916 4.247660 3.755425 13 C 4.689754 6.146925 2.790624 2.416791 2.488866 14 C 3.361558 4.917210 2.991579 1.376442 1.906189 15 C 3.715062 3.693701 2.421496 2.487966 2.935730 16 C 3.599911 2.338396 3.604959 2.809808 3.156751 17 C 4.695706 1.342226 3.992587 4.137899 4.382077 18 C 5.603887 2.405559 3.562678 5.052257 5.334629 19 C 5.807717 3.582649 2.341822 4.867297 5.124415 20 C 5.119109 4.061769 1.350629 3.805146 4.063246 21 C 2.869023 4.863579 3.256430 2.400542 3.206589 22 C 1.742667 5.001742 4.671549 2.913129 3.869965 23 C 1.714717 5.983907 7.059610 4.523082 5.441081 24 C 2.543111 6.105949 6.639597 4.952187 5.916471 25 C 3.989784 7.096771 7.678205 6.408663 7.374819 26 C 4.706868 8.059107 9.024352 7.374215 8.331596 27 C 6.082050 9.111215 10.059342 8.708560 9.671152 28 C 6.767722 9.313460 9.930238 9.180100 10.146271 29 C 6.299607 8.505023 8.730558 8.433374 9.386101 30 C 4.982863 7.368668 7.522591 7.048312 8.000126 31 C 8.198841 10.559206 11.183016 10.608368 11.574140 32 H 7.360151 6.791914 5.438316 4.591509 3.647645 33 H 7.421968 7.288314 2.757662 4.939312 4.599974 34 H 3.023057 2.592367 4.481784 2.430647 2.781913 35 H 6.223115 2.674103 4.491863 6.022681 6.354226 36 H 3.735016 5.607326 3.046024 3.327530 4.058109 37 H 2.446598 6.580413 8.095898 5.294290 6.157837 38 H 4.434277 8.161761 9.376246 7.229183 8.159209 39 H 6.779643 9.923102 11.079833 9.500623 10.453337 40 H 7.123279 8.914900 8.858479 9.049718 9.981881 41 H 4.918317 6.873528 6.585825 6.600804 7.521217 42 H 5.276680 6.504899 2.261506 3.352536 3.523524 43 H 4.703489 6.975539 3.834484 2.600441 2.705162 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185737 6.622382 6.151590 0.000000 10 N 15.683313 14.239286 13.681930 7.618351 0.000000 11 C 1.354596 1.321116 2.090491 7.815109 15.415068 12 C 1.322300 2.200080 1.340816 7.197114 14.605398 13 C 3.609925 2.432666 1.452858 4.910637 12.367710 14 C 4.481518 2.872429 2.438885 3.779968 11.382655 15 C 4.929228 3.741270 3.288780 3.587599 10.943353 16 C 5.553531 4.228400 4.209033 3.992821 11.062685 17 C 6.158109 5.194240 5.153947 4.760697 11.236577 18 C 6.438827 5.870784 5.529523 5.005362 11.054831 19 C 5.688304 5.371794 4.760352 4.974317 11.293826 20 C 4.773336 4.274040 3.541528 4.482582 11.393567 21 C 5.782200 4.334902 3.762779 2.408300 9.953458 22 C 7.086920 5.395304 5.048081 1.301417 8.877358 23 C 9.194631 7.255793 7.183830 2.306760 7.768976 24 C 9.303122 7.567959 7.258060 1.376907 6.866135 25 C 10.630413 8.981432 8.587116 2.459075 5.390405 26 C 11.808296 10.040075 9.744806 3.736848 4.831878 27 C 13.042199 11.342396 10.981903 4.876311 3.509263 28 C 13.216862 11.692510 11.194064 5.074427 2.595252 29 C 12.183998 10.806024 10.209699 4.228683 3.510613 30 C 10.857540 9.432643 8.869869 2.845153 4.833406 31 C 14.575520 13.098800 12.564735 6.476459 1.159756 32 H 2.150321 2.100299 3.131170 8.566745 16.166461 33 H 2.149884 3.228152 2.129233 7.344528 14.527686 34 H 5.853219 4.203181 4.460221 4.106110 11.182268 35 H 7.479698 6.953236 6.611691 5.421442 10.748579 36 H 6.033219 4.881980 4.038736 2.569395 9.724405 37 H 10.054827 8.033801 8.076879 3.349518 7.731838 38 H 11.850967 9.952673 9.787219 4.090808 5.633324 39 H 13.952033 12.179346 11.880552 5.838951 3.490690 40 H 12.500489 11.281367 10.589233 4.861729 3.493137 41 H 10.081112 8.808335 8.150747 2.477883 5.650070 42 H 3.933008 3.307388 2.068199 4.962147 12.158586 43 H 4.154893 2.792881 2.084976 5.128239 12.475248 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057803 3.615147 1.517752 0.000000 15 C 4.665115 4.126094 2.690406 1.569575 0.000000 16 C 5.054347 5.045640 3.894917 2.590705 1.480375 17 C 5.792054 5.752545 4.993733 3.828187 2.452385 18 C 6.371371 5.898943 5.311701 4.372463 2.813406 19 C 5.845643 4.983869 4.515360 3.891363 2.431946 20 C 4.893547 3.915316 3.184486 2.685755 1.470507 21 C 5.480909 4.795798 2.598836 1.469956 1.583599 22 C 6.613140 6.179078 3.885573 2.621547 2.680580 23 C 8.507388 8.409100 6.088377 4.795001 4.887524 24 C 8.799008 8.383126 6.045445 4.836617 4.720220 25 C 10.198402 9.654535 7.327727 6.190907 5.948843 26 C 11.285724 10.871173 8.492773 7.334806 7.188431 27 C 12.577081 12.064247 9.701482 8.585642 8.356018 28 C 12.885306 12.174740 9.894725 8.853118 8.477982 29 C 11.953522 11.108893 8.921438 7.939134 7.463935 30 C 10.589485 9.805597 7.594243 6.569980 6.133651 31 C 14.281625 13.511556 11.255733 10.248158 9.833313 32 H 1.080193 3.135937 4.463113 4.874480 5.434472 33 H 3.149947 1.079563 2.877021 4.063638 4.431904 34 H 5.117952 5.456213 4.160522 2.759678 2.220106 35 H 7.433662 6.950239 6.347364 5.370230 3.804045 36 H 5.954830 4.895093 2.757273 2.179013 2.211792 37 H 9.280662 9.332886 7.031748 5.736355 5.864530 38 H 11.217913 10.982655 8.579411 7.389062 7.384377 39 H 13.429650 12.999809 10.607481 9.477847 9.305258 40 H 12.378370 11.390181 9.314935 8.419293 7.845075 41 H 9.912719 9.000487 6.897970 5.947642 5.404858 42 H 4.145196 2.666201 1.086451 2.176198 2.903669 43 H 3.903796 3.175356 1.093047 2.120813 3.559832 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770732 2.379686 1.349505 0.000000 20 C 2.440750 2.731049 2.351353 1.335195 0.000000 21 C 2.639732 3.731198 4.051668 3.634796 2.644966 22 C 3.101226 4.133149 4.636584 4.574339 3.861514 23 C 4.748669 5.587707 6.304095 6.610836 6.126784 24 C 4.820571 5.534743 5.941990 6.128590 5.730788 25 C 6.057900 6.586085 6.798547 7.010493 6.774623 26 C 7.172732 7.701292 8.023732 8.331756 8.101808 27 C 8.361887 8.778614 8.965317 9.276291 9.148130 28 C 8.594829 8.893613 8.852192 9.085007 9.063432 29 C 7.698714 7.957103 7.766778 7.897383 7.906097 30 C 6.390186 6.753459 6.663835 6.770583 6.674800 31 C 9.951800 10.174373 10.047283 10.284363 10.336588 32 H 5.584073 6.248944 6.956161 6.584504 5.737126 33 H 5.523397 6.140181 6.039627 4.948792 3.931307 34 H 1.082030 2.111659 3.398285 3.852576 3.429413 35 H 3.306665 2.186947 1.088400 2.159651 3.326932 36 H 3.479170 4.384174 4.366738 3.691852 2.712024 37 H 5.576870 6.360714 7.164731 7.577309 7.136775 38 H 7.271039 7.890247 8.394270 8.754662 8.444480 39 H 9.246272 9.672918 9.930891 10.292199 10.156005 40 H 8.159477 8.315095 7.938077 7.993666 8.096886 41 H 5.799086 6.123644 5.879442 5.861357 5.785010 42 H 4.303934 5.246192 5.267677 4.263360 2.959866 43 H 4.681605 5.881409 6.294674 5.548311 4.218423 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612107 2.217249 1.367337 0.000000 25 C 4.863531 3.588525 2.540011 1.475884 0.000000 26 C 6.093396 4.721548 3.030112 2.508630 1.400381 27 C 7.278540 5.973940 4.411367 3.779826 2.421907 28 C 7.449891 6.309357 5.210814 4.270903 2.795154 29 C 6.489524 5.520479 4.950539 3.764978 2.421746 30 C 5.130022 4.135595 3.768222 2.485830 1.399849 31 C 8.828075 7.727499 6.622264 5.706386 4.230650 32 H 6.306796 7.326946 9.050526 9.462729 10.891029 33 H 5.012078 6.463537 8.798378 8.610870 9.787111 34 H 2.964108 3.082716 4.318822 4.694202 6.024061 35 H 4.879179 5.269222 6.686435 6.235521 6.900014 36 H 1.085153 2.128074 4.478495 3.909086 4.945386 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288636 4.841095 2.739095 2.738035 2.162194 39 H 8.220134 6.866030 5.073353 4.653928 3.404737 40 H 6.950222 6.156215 5.889921 4.632596 3.404626 41 H 4.479543 3.740985 4.033406 2.677372 2.146821 42 H 2.758498 4.154250 6.488569 6.216935 7.366940 43 H 3.075840 4.110073 6.089242 6.142236 7.427028 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920404 13.238150 13.615080 12.733342 11.359448 33 H 11.057755 12.182172 12.177384 11.042224 9.794354 34 H 6.994720 8.256897 8.663505 7.911217 6.583972 35 H 8.078707 8.898714 8.692984 7.617370 6.647264 36 H 6.249354 7.317709 7.317639 6.245743 4.958582 37 H 2.924277 4.254499 5.284136 5.303610 4.303885 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406543 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609849 9.729659 9.773477 8.703663 7.437271 43 H 8.496302 9.720405 9.999867 9.115156 7.800461 31 32 33 34 35 31 C 0.000000 32 H 15.024413 0.000000 33 H 13.466189 4.165298 0.000000 34 H 10.051856 5.513882 6.078204 0.000000 35 H 9.798270 7.985846 7.036803 4.190486 0.000000 36 H 8.635320 6.878202 4.878378 3.973538 5.126615 37 H 6.624221 9.745081 9.776403 5.020589 7.487370 38 H 4.583604 11.783131 11.263385 6.933062 8.520433 39 H 2.674757 14.053466 13.154453 9.060886 9.851778 40 H 2.675944 13.199999 11.229142 8.494859 7.711845 41 H 4.597454 10.727445 8.922367 6.146708 5.894290 42 H 11.080995 5.194391 2.573179 4.780666 6.249041 43 H 11.362407 4.810607 3.530619 4.759375 7.313348 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588348 2.281592 0.000000 39 H 8.308015 4.708996 2.455021 0.000000 40 H 6.575972 6.321252 4.955649 4.301348 0.000000 41 H 4.178295 4.774433 4.294951 4.954973 2.477011 42 H 2.494200 7.495640 8.824414 10.685740 8.980959 43 H 3.216648 6.968725 8.502624 10.573013 9.570480 41 42 43 41 H 0.000000 42 H 6.641665 0.000000 43 H 7.199714 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248771 0.0642522 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8933214979 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8592043606 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000026 -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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1805. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1805 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2294. Iteration 1 A^-1*A deviation from orthogonality is 4.66D-15 for 1805 1312. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 3 cycles NFock= 3 Conv=0.47D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001513 -0.000000227 0.000000063 2 9 -0.000000237 -0.000002312 -0.000000156 3 9 -0.000001339 0.000001074 -0.000000010 4 8 0.000001310 0.000000563 0.000000170 5 1 0.000001547 0.000000589 0.000000073 6 7 0.000000223 0.000001725 0.000000096 7 7 0.000001240 0.000001220 0.000000119 8 7 0.000000388 0.000001729 0.000000189 9 7 0.000000049 -0.000000021 0.000000004 10 7 -0.000001427 -0.000001398 -0.000000130 11 6 0.000001085 0.000001395 0.000000066 12 6 -0.000000039 0.000001980 0.000000077 13 6 0.000000290 0.000001681 0.000000184 14 6 0.000000538 0.000001078 0.000000042 15 6 -0.000000328 -0.000000085 -0.000000019 16 6 0.000000138 -0.000000766 -0.000000051 17 6 -0.000000368 -0.000001330 -0.000000112 18 6 -0.000001501 -0.000001370 -0.000000155 19 6 -0.000001674 -0.000000446 -0.000000093 20 6 -0.000001039 0.000000226 -0.000000069 21 6 0.000000045 0.000000541 0.000000104 22 6 0.000000450 0.000000108 -0.000000054 23 6 0.000001322 -0.000000664 0.000000040 24 6 0.000000462 -0.000000425 0.000000056 25 6 0.000000078 -0.000000629 -0.000000032 26 6 0.000000576 -0.000000938 0.000000013 27 6 0.000000222 -0.000001077 -0.000000026 28 6 -0.000000708 -0.000001023 -0.000000083 29 6 -0.000001269 -0.000000787 -0.000000066 30 6 -0.000000856 -0.000000528 -0.000000057 31 6 -0.000001131 -0.000001285 -0.000000252 32 1 0.000001518 0.000001063 0.000000159 33 1 -0.000000692 0.000002361 0.000000071 34 1 0.000000781 -0.000000969 -0.000000005 35 1 -0.000001806 -0.000001822 -0.000000188 36 1 -0.000000471 0.000001016 0.000000014 37 1 0.000001815 -0.000001030 0.000000079 38 1 0.000001298 -0.000001068 0.000000030 39 1 0.000000612 -0.000001400 -0.000000029 40 1 -0.000001939 -0.000000637 -0.000000163 41 1 -0.000001235 -0.000000276 -0.000000110 42 1 -0.000000317 0.000001975 0.000000067 43 1 0.000000874 0.000002190 0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002361 RMS 0.000000918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000055 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= -1.18D-11 DEPred=-6.44D-12 R= 1.84D+00 Trust test= 1.84D+00 RLast= 5.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-5.55669634D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99651165D-03 Skip linear search -- no minimum in search direction. 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 3.29316 -0.00000 0.00000 -0.00000 -0.00000 3.29316 R2 3.24034 0.00000 0.00000 0.00000 0.00000 3.24035 R3 2.53644 0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 -0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 -0.00000 0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 -0.00000 0.00000 0.00000 0.00000 2.45932 R14 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 -0.00000 0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 -0.00000 0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 -0.00000 0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 -0.00000 0.00000 -0.00000 -0.00000 2.96607 R22 2.77781 -0.00000 0.00000 0.00000 0.00000 2.77781 R23 2.79750 -0.00000 0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 0.00000 0.00000 0.00000 0.00000 2.77886 R25 2.99257 0.00000 0.00000 0.00000 0.00000 2.99257 R26 2.54414 0.00000 0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 0.00000 0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 -0.00000 0.00000 -0.00000 -0.00000 2.73954 R29 2.55019 -0.00000 0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 -0.00000 0.00000 -0.00000 -0.00000 2.52315 R32 2.79137 -0.00000 0.00000 -0.00000 -0.00000 2.79137 R33 2.05064 -0.00000 0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R36 2.78902 0.00000 0.00000 -0.00000 -0.00000 2.78902 R37 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R38 2.64533 -0.00000 0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 -0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R41 2.64485 -0.00000 0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 -0.00000 0.00000 0.00000 0.00000 2.04842 R43 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R44 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 R47 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.55370 0.00000 0.00000 0.00000 0.00000 1.55370 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79392 0.00000 0.00000 0.00000 0.00000 1.79392 A4 1.79324 0.00000 0.00000 -0.00000 -0.00000 1.79324 A5 1.90961 -0.00000 0.00000 -0.00000 -0.00000 1.90961 A6 2.09550 0.00000 0.00000 -0.00000 -0.00000 2.09550 A7 2.27783 0.00000 0.00000 0.00000 0.00000 2.27783 A8 1.94999 0.00000 0.00000 0.00000 0.00000 1.94999 A9 2.00108 -0.00000 0.00000 0.00000 0.00000 2.00108 A10 2.15832 0.00000 0.00000 -0.00000 -0.00000 2.15832 A11 2.12379 -0.00000 0.00000 -0.00000 -0.00000 2.12379 A12 1.92690 0.00000 0.00000 -0.00000 -0.00000 1.92690 A13 2.21214 -0.00000 0.00000 -0.00000 -0.00000 2.21214 A14 2.14415 -0.00000 0.00000 0.00000 0.00000 2.14415 A15 1.92601 0.00000 0.00000 -0.00000 -0.00000 1.92601 A16 1.88853 -0.00000 0.00000 -0.00000 -0.00000 1.88853 A17 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A18 1.96016 -0.00000 0.00000 -0.00000 -0.00000 1.96016 A19 1.87680 0.00000 0.00000 0.00000 0.00000 1.87680 A20 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A21 1.97487 0.00000 0.00000 0.00000 0.00000 1.97487 A22 2.00860 0.00000 0.00000 -0.00000 -0.00000 2.00860 A23 2.00633 0.00000 0.00000 -0.00000 -0.00000 2.00633 A24 2.11608 -0.00000 0.00000 0.00000 0.00000 2.11608 A25 2.10962 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2.09610 A44 2.19267 0.00000 0.00000 0.00000 0.00000 2.19267 A45 2.02851 -0.00000 0.00000 -0.00000 -0.00000 2.02851 A46 2.13351 0.00000 0.00000 0.00000 0.00000 2.13351 A47 1.92954 0.00000 0.00000 -0.00000 -0.00000 1.92954 A48 1.94413 -0.00000 0.00000 -0.00000 -0.00000 1.94413 A49 1.99225 -0.00000 0.00000 -0.00000 -0.00000 1.99225 A50 2.19586 0.00000 0.00000 0.00000 0.00000 2.19586 A51 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A52 1.93209 -0.00000 0.00000 -0.00000 -0.00000 1.93209 A53 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A54 2.24820 0.00000 0.00000 -0.00000 -0.00000 2.24820 A55 1.99670 -0.00000 0.00000 0.00000 0.00000 1.99670 A56 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A57 2.20879 0.00000 0.00000 0.00000 0.00000 2.20879 A58 2.11891 0.00000 0.00000 -0.00000 -0.00000 2.11891 A59 2.08757 -0.00000 0.00000 -0.00000 -0.00000 2.08757 A60 2.07671 -0.00000 0.00000 0.00000 0.00000 2.07671 A61 2.10775 -0.00000 0.00000 -0.00000 -0.00000 2.10775 A62 2.10186 0.00000 0.00000 -0.00000 -0.00000 2.10186 A63 2.07351 0.00000 0.00000 0.00000 0.00000 2.07351 A64 2.08904 0.00000 0.00000 0.00000 0.00000 2.08904 A65 2.09974 -0.00000 0.00000 0.00000 0.00000 2.09974 A66 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A67 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A68 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A69 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A70 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A71 2.09417 0.00000 0.00000 -0.00000 -0.00000 2.09417 A72 2.09970 -0.00000 0.00000 0.00000 0.00000 2.09970 A73 2.10749 0.00000 0.00000 -0.00000 -0.00000 2.10749 A74 2.07889 -0.00000 0.00000 0.00000 0.00000 2.07889 A75 2.09681 -0.00000 0.00000 0.00000 0.00000 2.09681 A76 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 A77 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D2 3.13443 -0.00000 0.00000 -0.00000 -0.00000 3.13443 D3 -0.00873 0.00000 0.00000 -0.00000 -0.00000 -0.00873 D4 3.12197 0.00000 0.00000 -0.00000 -0.00000 3.12197 D5 -0.84940 -0.00000 0.00000 0.00001 0.00001 -0.84939 D6 1.68805 -0.00000 0.00000 0.00001 0.00001 1.68806 D7 2.91111 0.00000 0.00000 0.00001 0.00001 2.91112 D8 -0.00816 0.00000 0.00000 0.00000 0.00000 -0.00816 D9 3.13411 0.00000 0.00000 0.00000 0.00000 3.13412 D10 0.00732 -0.00000 0.00000 -0.00000 -0.00000 0.00732 D11 -3.13052 -0.00000 0.00000 0.00000 0.00000 -3.13052 D12 -0.00058 0.00000 0.00000 -0.00000 -0.00000 -0.00058 D13 3.11970 0.00000 0.00000 0.00000 0.00000 3.11971 D14 0.00553 -0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.13673 -0.00000 0.00000 -0.00000 -0.00000 -3.13673 D16 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D17 3.13350 -0.00000 0.00000 0.00000 0.00000 3.13350 D18 -3.12184 -0.00000 0.00000 -0.00000 -0.00000 -3.12184 D19 0.01617 -0.00000 0.00000 -0.00000 -0.00000 0.01617 D20 -0.84255 -0.00000 0.00000 -0.00002 -0.00002 -0.84257 D21 -2.99356 -0.00000 0.00000 -0.00001 -0.00001 -2.99358 D22 1.21628 -0.00000 0.00000 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0.00000 -0.00001 -0.00001 -2.58470 D41 2.44944 -0.00000 0.00000 -0.00000 -0.00000 2.44944 D42 -0.10031 -0.00000 0.00000 -0.00001 -0.00001 -0.10031 D43 0.07800 0.00000 0.00000 0.00000 0.00000 0.07800 D44 2.67106 -0.00000 0.00000 0.00000 0.00000 2.67106 D45 -2.39296 0.00000 0.00000 0.00000 0.00000 -2.39295 D46 0.20010 -0.00000 0.00000 0.00000 0.00000 0.20011 D47 -2.89969 0.00000 0.00000 -0.00001 -0.00001 -2.89970 D48 0.25883 0.00000 0.00000 -0.00001 -0.00001 0.25882 D49 -0.27818 0.00000 0.00000 -0.00000 -0.00000 -0.27818 D50 2.88034 -0.00000 0.00000 -0.00000 -0.00000 2.88034 D51 2.27672 -0.00000 0.00000 -0.00001 -0.00001 2.27671 D52 -0.84794 -0.00000 0.00000 -0.00001 -0.00001 -0.84795 D53 0.06503 0.00000 0.00000 0.00001 0.00001 0.06504 D54 3.09161 0.00000 0.00000 0.00001 0.00001 3.09162 D55 -2.50838 -0.00000 0.00000 0.00000 0.00000 -2.50838 D56 0.51820 0.00000 0.00000 0.00000 0.00000 0.51821 D57 1.22661 -0.00000 0.00000 0.00000 0.00000 1.22661 D58 -2.03000 -0.00000 0.00000 0.00001 0.00001 -2.02999 D59 -0.22248 -0.00000 0.00000 -0.00000 -0.00000 -0.22248 D60 -2.56453 -0.00000 0.00000 -0.00000 -0.00000 -2.56453 D61 2.28300 -0.00000 0.00000 -0.00000 -0.00000 2.28300 D62 -0.05905 -0.00000 0.00000 -0.00000 -0.00000 -0.05905 D63 3.13257 -0.00000 0.00000 -0.00000 -0.00000 3.13257 D64 -0.20337 -0.00000 0.00000 -0.00000 -0.00000 -0.20337 D65 -0.02615 -0.00000 0.00000 0.00000 0.00000 -0.02615 D66 2.92110 -0.00000 0.00000 0.00000 0.00000 2.92110 D67 -2.83580 0.00000 0.00000 0.00000 0.00000 -2.83580 D68 0.48865 0.00000 0.00000 0.00000 0.00000 0.48865 D69 0.49639 0.00000 0.00000 0.00000 0.00000 0.49639 D70 -2.46235 0.00000 0.00000 0.00000 0.00000 -2.46234 D71 -0.26150 0.00000 0.00000 -0.00000 -0.00000 -0.26150 D72 2.68490 0.00000 0.00000 -0.00000 -0.00000 2.68490 D73 2.76702 0.00000 0.00000 -0.00000 -0.00000 2.76702 D74 -0.25585 -0.00000 0.00000 -0.00000 -0.00000 -0.25585 D75 -0.07123 -0.00000 0.00000 -0.00002 -0.00002 -0.07125 D76 3.05466 -0.00000 0.00000 -0.00002 -0.00002 3.05465 D77 1.26043 -0.00000 0.00000 -0.00002 -0.00002 1.26042 D78 -1.89686 -0.00000 0.00000 -0.00002 -0.00002 -1.89687 D79 -2.68649 -0.00000 0.00000 -0.00002 -0.00002 -2.68651 D80 0.43940 -0.00000 0.00000 -0.00002 -0.00002 0.43939 D81 0.00837 0.00000 0.00000 0.00000 0.00000 0.00837 D82 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D83 -3.12118 -0.00000 0.00000 0.00000 0.00000 -3.12118 D84 0.01010 0.00000 0.00000 0.00000 0.00000 0.01011 D85 -2.95283 0.00000 0.00000 0.00002 0.00002 -2.95280 D86 0.18929 0.00000 0.00000 0.00002 0.00002 0.18931 D87 0.19951 0.00000 0.00000 0.00002 0.00002 0.19953 D88 -2.94156 0.00000 0.00000 0.00002 0.00002 -2.94154 D89 -3.13219 -0.00000 0.00000 -0.00000 -0.00000 -3.13219 D90 0.02199 -0.00000 0.00000 -0.00000 -0.00000 0.02199 D91 0.00888 -0.00000 0.00000 -0.00000 -0.00000 0.00888 D92 -3.12012 0.00000 0.00000 0.00000 0.00000 -3.12012 D93 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D94 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D95 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D96 3.13567 0.00000 0.00000 -0.00000 -0.00000 3.13567 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D99 3.12443 -0.00000 0.00000 -0.00000 -0.00000 3.12443 D100 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D104 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D105 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D110 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D111 -3.13895 -0.00000 0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.386786D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695298 5.257313 7.294690 2 9 0 -1.100819 8.022702 3.891051 3 9 0 3.912794 9.708381 3.997472 4 8 0 3.114895 5.640131 4.848022 5 1 0 3.295258 5.419605 3.912541 6 7 0 5.250492 7.453927 0.932542 7 7 0 4.383834 6.031054 2.448316 8 7 0 4.972029 7.081493 3.069410 9 7 0 2.056591 7.510309 8.469259 10 7 0 -0.504622 9.396278 15.391872 11 6 0 4.574694 6.304196 1.169913 12 6 0 5.477663 7.916541 2.150270 13 6 0 4.954539 7.172623 4.519301 14 6 0 3.552132 6.930092 5.046562 15 6 0 2.440560 8.033171 4.940789 16 6 0 1.079874 7.561389 4.598062 17 6 0 0.133642 8.438841 4.214324 18 6 0 0.374083 9.858636 4.381689 19 6 0 1.662517 10.257985 4.341448 20 6 0 2.679088 9.399453 4.452147 21 6 0 3.098860 7.552767 6.298596 22 6 0 2.318455 6.883474 7.359218 23 6 0 1.041586 5.476938 8.864620 24 6 0 1.332574 6.725911 9.338967 25 6 0 0.939174 7.282747 10.647938 26 6 0 0.403098 6.470680 11.655032 27 6 0 0.027933 7.009339 12.875160 28 6 0 0.191207 8.379806 13.107591 29 6 0 0.732385 9.200525 12.112254 30 6 0 1.102039 8.651026 10.894645 31 6 0 -0.193621 8.942248 14.371005 32 1 0 4.213561 5.649987 0.389906 33 1 0 5.989131 8.831484 2.408601 34 1 0 0.850598 6.506709 4.674697 35 1 0 -0.454803 10.488607 4.699019 36 1 0 3.738308 8.328388 6.707346 37 1 0 0.478298 4.686882 9.339038 38 1 0 0.285263 5.404483 11.496233 39 1 0 -0.384950 6.373614 13.650004 40 1 0 0.859441 10.261567 12.294678 41 1 0 1.521723 9.280157 10.118948 42 1 0 5.338646 8.148591 4.802713 43 1 0 5.601552 6.395947 4.935113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201001 0.000000 3 F 5.966652 5.290478 0.000000 4 O 2.854469 4.936059 4.232107 0.000000 5 H 3.745016 5.109019 4.333839 0.977900 0.000000 6 N 7.611928 7.029611 4.033087 4.814729 4.103876 7 N 5.595913 6.010788 4.018022 2.742557 1.924272 8 N 5.649566 6.200036 2.980573 2.947869 2.506851 9 N 2.566346 5.584960 5.317320 4.210811 5.164206 10 N 9.356015 11.597889 12.224701 11.763601 12.729024 11 C 6.848342 6.524515 4.474559 4.012540 3.153009 12 C 6.916852 6.805734 3.011920 4.247656 3.755420 13 C 4.689760 6.146926 2.790628 2.416791 2.488864 14 C 3.361562 4.917210 2.991581 1.376442 1.906190 15 C 3.715058 3.693701 2.421497 2.487965 2.935733 16 C 3.599904 2.338396 3.604958 2.809808 3.156756 17 C 4.695694 1.342226 3.992587 4.137900 4.382086 18 C 5.603870 2.405559 3.562678 5.052257 5.334638 19 C 5.807704 3.582649 2.341822 4.867298 5.124424 20 C 5.119103 4.061769 1.350629 3.805147 4.063254 21 C 2.869024 4.863580 3.256430 2.400542 3.206590 22 C 1.742666 5.001746 4.671548 2.913130 3.869967 23 C 1.714717 5.983912 7.059609 4.523086 5.441086 24 C 2.543111 6.105969 6.639596 4.952189 5.916474 25 C 3.989784 7.096804 7.678204 6.408664 7.374823 26 C 4.706869 8.059152 9.024350 7.374214 8.331598 27 C 6.082051 9.111268 10.059340 8.708560 9.671154 28 C 6.767722 9.313510 9.930236 9.180100 10.146274 29 C 6.299606 8.505062 8.730556 8.433375 9.386105 30 C 4.982862 7.368697 7.522589 7.048314 8.000130 31 C 8.198841 10.559262 11.183014 10.608368 11.574143 32 H 7.360156 6.791939 5.438341 4.591510 3.647645 33 H 7.421965 7.288291 2.757650 4.939306 4.599968 34 H 3.023057 2.592367 4.481784 2.430645 2.781913 35 H 6.223092 2.674104 4.491863 6.022679 6.354234 36 H 3.735018 5.607326 3.046021 3.327529 4.058109 37 H 2.446598 6.580416 8.095897 5.294295 6.157843 38 H 4.434278 8.161807 9.376243 7.229181 8.159209 39 H 6.779644 9.923161 11.079831 9.500622 10.453338 40 H 7.123278 8.914936 8.858477 9.049720 9.981885 41 H 4.918316 6.873544 6.585823 6.600807 7.521222 42 H 5.276687 6.504897 2.261506 3.352536 3.523522 43 H 4.703499 6.975541 3.834487 2.600443 2.705159 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185737 6.622387 6.151588 0.000000 10 N 15.683312 14.239290 13.681922 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815114 15.415075 12 C 1.322301 2.200080 1.340816 7.197109 14.605389 13 C 3.609925 2.432666 1.452858 4.910632 12.367695 14 C 4.481516 2.872435 2.438885 3.779967 11.382652 15 C 4.929227 3.741284 3.288781 3.587606 10.943368 16 C 5.553525 4.228415 4.209032 3.992837 11.062719 17 C 6.158109 5.194262 5.153951 4.760712 11.236620 18 C 6.438836 5.870811 5.529530 5.005368 11.054864 19 C 5.688316 5.371821 4.760362 4.974318 11.293843 20 C 4.773343 4.274063 3.541536 4.482584 11.393577 21 C 5.782200 4.334909 3.762780 2.408299 9.953455 22 C 7.086919 5.395311 5.048081 1.301417 8.877357 23 C 9.194631 7.255800 7.183832 2.306760 7.768976 24 C 9.303121 7.567965 7.258059 1.376907 6.866135 25 C 10.630413 8.981438 8.587113 2.459074 5.390405 26 C 11.808293 10.040077 9.744800 3.736846 4.831878 27 C 13.042197 11.342398 10.981895 4.876309 3.509263 28 C 13.216861 11.692515 11.194059 5.074426 2.595252 29 C 12.184000 10.806032 10.209697 4.228683 3.510612 30 C 10.857541 9.432651 8.869868 2.845154 4.833405 31 C 14.575519 13.098804 12.564729 6.476458 1.159756 32 H 2.150321 2.100299 3.131170 8.566754 16.166476 33 H 2.149884 3.228152 2.129233 7.344519 14.527668 34 H 5.853206 4.203187 4.460215 4.106134 11.182310 35 H 7.479708 6.953262 6.611698 5.421445 10.748617 36 H 6.033220 4.881986 4.038737 2.569389 9.724394 37 H 10.054828 8.033808 8.076882 3.349518 7.731839 38 H 11.850962 9.952672 9.787211 4.090804 5.633324 39 H 13.952030 12.179347 11.880543 5.838949 3.490690 40 H 12.500492 11.281376 10.589232 4.861730 3.493136 41 H 10.081115 8.808346 8.150750 2.477886 5.650069 42 H 3.933008 3.307388 2.068199 4.962142 12.158569 43 H 4.154894 2.792874 2.084976 5.128229 12.475221 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057806 3.615143 1.517752 0.000000 15 C 4.665124 4.126086 2.690406 1.569574 0.000000 16 C 5.054356 5.045629 3.894917 2.590704 1.480374 17 C 5.792071 5.752537 4.993733 3.828187 2.452385 18 C 6.371395 5.898940 5.311703 4.372462 2.813405 19 C 5.845670 4.983870 4.515362 3.891362 2.431945 20 C 4.893567 3.915315 3.184488 2.685755 1.470508 21 C 5.480914 4.795795 2.598836 1.469956 1.583599 22 C 6.613144 6.179075 3.885573 2.621548 2.680581 23 C 8.507392 8.409099 6.088378 4.795004 4.887526 24 C 8.799013 8.383122 6.045442 4.836618 4.720226 25 C 10.198408 9.654529 7.327720 6.190907 5.948853 26 C 11.285727 10.871165 8.492761 7.334804 7.188441 27 C 12.577085 12.064238 9.701469 8.585640 8.356031 28 C 12.885312 12.174732 9.894713 8.853117 8.477995 29 C 11.953530 11.108888 8.921430 7.939134 7.463946 30 C 10.589493 9.805593 7.594238 6.569981 6.133660 31 C 14.281631 13.511547 11.255719 10.248155 9.833327 32 H 1.080193 3.135937 4.463113 4.874485 5.434486 33 H 3.149947 1.079563 2.877022 4.063631 4.431888 34 H 5.117950 5.456197 4.160520 2.759678 2.220106 35 H 7.433689 6.950238 6.347365 5.370228 3.804044 36 H 5.954835 4.895091 2.757273 2.179013 2.211792 37 H 9.280667 9.332885 7.031751 5.736358 5.864531 38 H 11.217914 10.982645 8.579397 7.389058 7.384386 39 H 13.429653 12.999798 10.607465 9.477843 9.305271 40 H 12.378380 11.390178 9.314929 8.419294 7.845086 41 H 9.912729 9.000486 6.897969 5.947644 5.404865 42 H 4.145197 2.666201 1.086451 2.176198 2.903668 43 H 3.903792 3.175360 1.093047 2.120814 3.559831 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770732 2.379686 1.349505 0.000000 20 C 2.440749 2.731049 2.351353 1.335195 0.000000 21 C 2.639734 3.731197 4.051663 3.634791 2.644963 22 C 3.101231 4.133151 4.636579 4.574332 3.861512 23 C 4.748675 5.587708 6.304087 6.610828 6.126782 24 C 4.820587 5.534756 5.941993 6.128589 5.730788 25 C 6.057923 6.586108 6.798560 7.010497 6.774627 26 C 7.172760 7.701324 8.023753 8.331765 8.101814 27 C 8.361919 8.778652 8.965343 9.276303 9.148137 28 C 8.594859 8.893649 8.852217 9.085019 9.063440 29 C 7.698739 7.957132 7.766797 7.897391 7.906103 30 C 6.390207 6.753480 6.663846 6.770586 6.674804 31 C 9.951833 10.174413 10.047313 10.284378 10.336597 32 H 5.584088 6.248970 6.956195 6.584539 5.737151 33 H 5.523377 6.140160 6.039610 4.948777 3.931292 34 H 1.082030 2.111659 3.398284 3.852576 3.429413 35 H 3.306665 2.186947 1.088400 2.159651 3.326932 36 H 3.479172 4.384173 4.366732 3.691845 2.712019 37 H 5.576875 6.360714 7.164721 7.577300 7.136772 38 H 7.271066 7.890280 8.394291 8.754671 8.444485 39 H 9.246306 9.672960 9.930921 10.292214 10.156013 40 H 8.159501 8.315121 7.938094 7.993673 8.096892 41 H 5.799101 6.123656 5.879444 5.861354 5.785011 42 H 4.303932 5.246191 5.267676 4.263359 2.959865 43 H 4.681606 5.881411 6.294675 5.548312 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540011 1.475884 0.000000 26 C 6.093393 4.721547 3.030113 2.508630 1.400381 27 C 7.278536 5.973939 4.411369 3.779825 2.421906 28 C 7.449888 6.309356 5.210814 4.270903 2.795154 29 C 6.489524 5.520479 4.950538 3.764978 2.421746 30 C 5.130022 4.135596 3.768221 2.485830 1.399849 31 C 8.828073 7.727499 6.622264 5.706385 4.230650 32 H 6.306803 7.326953 9.050534 9.462737 10.891039 33 H 5.012071 6.463530 8.798373 8.610862 9.787100 34 H 2.964113 3.082728 4.318838 4.694226 6.024092 35 H 4.879172 5.269213 6.686422 6.235520 6.900025 36 H 1.085153 2.128073 4.478493 3.909081 4.945379 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288631 4.841092 2.739099 2.738034 2.162194 39 H 8.220130 6.866028 5.073356 4.653928 3.404737 40 H 6.950222 6.156216 5.889919 4.632596 3.404626 41 H 4.479545 3.740987 4.033404 2.677372 2.146821 42 H 2.758499 4.154250 6.488570 6.216931 7.366932 43 H 3.075839 4.110072 6.089243 6.142229 7.427014 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454822 3.721374 32 H 11.920412 13.238161 13.615093 12.733356 11.359461 33 H 11.057741 12.182157 12.177369 11.042212 9.794344 34 H 6.994757 8.256937 8.663543 7.911249 6.584001 35 H 8.078727 8.898743 8.693012 7.617389 6.647273 36 H 6.249344 7.317698 7.317629 6.245736 4.958577 37 H 2.924281 4.254502 5.284136 5.303608 4.303883 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156611 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609837 9.729644 9.773463 8.703654 7.437266 43 H 8.496282 9.720381 9.999845 9.115140 7.800450 31 32 33 34 35 31 C 0.000000 32 H 15.024426 0.000000 33 H 13.466173 4.165298 0.000000 34 H 10.051897 5.513885 6.078182 0.000000 35 H 9.798304 7.985883 7.036787 4.190486 0.000000 36 H 8.635309 6.878208 4.878373 3.973543 5.126607 37 H 6.624221 9.745088 9.776399 5.020603 7.487354 38 H 4.583604 11.783137 11.263370 6.933099 8.520454 39 H 2.674757 14.053475 13.154436 9.060929 9.851811 40 H 2.675944 13.200015 11.229131 8.494890 7.711863 41 H 4.597454 10.727460 8.922359 6.146730 5.894288 42 H 11.080979 5.194392 2.573178 4.780664 6.249039 43 H 11.362382 4.810602 3.530627 4.759375 7.313347 36 37 38 39 40 36 H 0.000000 37 H 5.551039 0.000000 38 H 6.588337 2.281601 0.000000 39 H 8.308002 4.709001 2.455022 0.000000 40 H 6.575967 6.321249 4.955649 4.301348 0.000000 41 H 4.178294 4.774429 4.294951 4.954973 2.477011 42 H 2.494201 7.495644 8.824400 10.685723 8.980952 43 H 3.216646 6.968730 8.502601 10.572986 9.570466 41 42 43 41 H 0.000000 42 H 6.641664 0.000000 43 H 7.199709 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248759 0.0642521 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8924593629 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8583422432 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000042 0.000025 -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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1512. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1874 1805. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1512. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2432 2008. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001562 -0.000000426 0.000000130 2 9 -0.000000105 -0.000002241 -0.000000067 3 9 -0.000001242 0.000000973 -0.000000073 4 8 0.000001393 0.000000490 0.000000003 5 1 0.000001495 0.000000662 0.000000238 6 7 0.000000374 0.000001850 0.000000111 7 7 0.000000998 0.000001395 0.000000129 8 7 0.000000589 0.000001622 0.000000001 9 7 -0.000000122 0.000000052 0.000000006 10 7 -0.000001512 -0.000001417 -0.000000261 11 6 0.000000899 0.000001281 0.000000243 12 6 -0.000000005 0.000001976 0.000000136 13 6 0.000000438 0.000001824 0.000000004 14 6 0.000000436 0.000000453 0.000000083 15 6 -0.000000050 0.000000412 0.000000040 16 6 0.000000027 -0.000000882 0.000000018 17 6 -0.000000681 -0.000001602 -0.000000109 18 6 -0.000001233 -0.000001123 -0.000000150 19 6 -0.000001657 -0.000000503 -0.000000198 20 6 -0.000001297 0.000000294 -0.000000073 21 6 0.000000062 0.000000653 -0.000000079 22 6 0.000000443 0.000000130 0.000000183 23 6 0.000001357 -0.000000635 0.000000078 24 6 0.000000541 -0.000000473 -0.000000062 25 6 0.000000101 -0.000000667 -0.000000024 26 6 0.000000589 -0.000000968 -0.000000088 27 6 0.000000088 -0.000001357 -0.000000096 28 6 -0.000000715 -0.000001100 -0.000000220 29 6 -0.000001103 -0.000000577 -0.000000241 30 6 -0.000000756 -0.000000595 -0.000000115 31 6 -0.000001196 -0.000001095 0.000000247 32 1 0.000001415 0.000001105 0.000000133 33 1 -0.000000607 0.000002280 0.000000083 34 1 0.000000782 -0.000000979 0.000000024 35 1 -0.000001900 -0.000001813 -0.000000247 36 1 -0.000000496 0.000001063 0.000000040 37 1 0.000001871 -0.000000979 0.000000048 38 1 0.000001246 -0.000001000 0.000000029 39 1 0.000000501 -0.000001377 -0.000000031 40 1 -0.000001903 -0.000000622 -0.000000114 41 1 -0.000001165 -0.000000310 -0.000000041 42 1 -0.000000281 0.000002047 0.000000100 43 1 0.000000820 0.000002178 0.000000185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002280 RMS 0.000000915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000460 RMS 0.000000120 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= -2.27D-12 DEPred=-1.39D-11 R= 1.64D-01 Trust test= 1.64D-01 RLast= 7.37D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-3.08659108D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99651183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004989 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24035 -0.00000 0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 -0.00000 0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 -0.00000 0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 0.00000 0.00000 0.00000 0.00000 2.55982 R8 2.49879 -0.00000 0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53377 R12 2.74550 -0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 0.00000 0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R15 2.19162 -0.00000 0.00000 0.00000 0.00000 2.19162 R16 2.04127 0.00000 0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 0.00000 0.00000 0.00000 0.00000 2.86814 R19 2.05309 0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R21 2.96607 0.00000 0.00000 0.00000 0.00000 2.96607 R22 2.77781 0.00000 0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 0.00000 0.00000 0.00000 0.00000 2.79750 R24 2.77886 -0.00000 0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 -0.00000 0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R27 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R28 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R29 2.55019 0.00000 0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R31 2.52315 -0.00000 0.00000 -0.00000 -0.00000 2.52315 R32 2.79137 0.00000 0.00000 0.00000 0.00000 2.79137 R33 2.05064 0.00000 0.00000 0.00000 0.00000 2.05064 R34 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R35 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R36 2.78902 -0.00000 0.00000 0.00000 0.00000 2.78902 R37 2.64634 -0.00000 0.00000 0.00000 0.00000 2.64634 R38 2.64533 -0.00000 0.00000 0.00000 0.00000 2.64533 R39 2.61822 0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R42 2.04842 0.00000 0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R44 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.55370 -0.00000 0.00000 -0.00000 -0.00000 1.55370 A2 1.86579 -0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79392 -0.00000 0.00000 -0.00000 -0.00000 1.79392 A4 1.79324 -0.00000 0.00000 0.00000 0.00000 1.79324 A5 1.90961 0.00000 0.00000 0.00000 0.00000 1.90961 A6 2.09550 -0.00000 0.00000 0.00000 0.00000 2.09550 A7 2.27783 -0.00000 0.00000 -0.00000 -0.00000 2.27783 A8 1.94999 -0.00000 0.00000 0.00000 0.00000 1.94999 A9 2.00108 0.00000 0.00000 -0.00000 -0.00000 2.00108 A10 2.15832 -0.00000 0.00000 0.00000 0.00000 2.15832 A11 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A12 1.92690 -0.00000 0.00000 0.00000 0.00000 1.92690 A13 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A14 2.14415 0.00000 0.00000 -0.00000 -0.00000 2.14415 A15 1.92601 -0.00000 0.00000 0.00000 0.00000 1.92601 A16 1.88853 -0.00000 0.00000 -0.00000 -0.00000 1.88853 A17 1.90492 0.00000 0.00000 0.00000 0.00000 1.90493 A18 1.96016 0.00000 0.00000 0.00000 0.00000 1.96016 A19 1.87680 -0.00000 0.00000 -0.00000 -0.00000 1.87680 A20 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A21 1.97487 -0.00000 0.00000 -0.00000 -0.00000 1.97487 A22 2.00860 -0.00000 0.00000 0.00000 0.00000 2.00860 A23 2.00633 -0.00000 0.00000 0.00000 0.00000 2.00633 A24 2.11608 0.00000 0.00000 -0.00000 -0.00000 2.11608 A25 2.10962 0.00000 0.00000 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2.19267 -0.00000 0.00000 -0.00000 -0.00000 2.19267 A45 2.02851 0.00000 0.00000 0.00000 0.00000 2.02851 A46 2.13351 -0.00000 0.00000 -0.00000 -0.00000 2.13351 A47 1.92954 0.00000 0.00000 0.00000 0.00000 1.92954 A48 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A49 1.99225 0.00000 0.00000 0.00000 0.00000 1.99225 A50 2.19586 -0.00000 0.00000 -0.00000 -0.00000 2.19586 A51 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A52 1.93209 0.00000 0.00000 0.00000 0.00000 1.93209 A53 2.10284 -0.00000 0.00000 -0.00000 -0.00000 2.10284 A54 2.24820 -0.00000 0.00000 0.00000 0.00000 2.24820 A55 1.99670 0.00000 0.00000 -0.00000 -0.00000 1.99670 A56 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A57 2.20879 -0.00000 0.00000 0.00000 0.00000 2.20879 A58 2.11891 -0.00000 0.00000 0.00000 0.00000 2.11891 A59 2.08757 0.00000 0.00000 0.00000 0.00000 2.08757 A60 2.07671 0.00000 0.00000 -0.00000 -0.00000 2.07671 A61 2.10775 0.00000 0.00000 0.00000 0.00000 2.10775 A62 2.10186 -0.00000 0.00000 0.00000 0.00000 2.10186 A63 2.07351 -0.00000 0.00000 -0.00000 -0.00000 2.07350 A64 2.08904 -0.00000 0.00000 -0.00000 -0.00000 2.08904 A65 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A66 2.09439 -0.00000 0.00000 0.00000 0.00000 2.09439 A67 2.09603 -0.00000 0.00000 -0.00000 -0.00000 2.09603 A68 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A69 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A70 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A71 2.09417 -0.00000 0.00000 0.00000 0.00000 2.09417 A72 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A73 2.10749 0.00000 0.00000 0.00000 0.00000 2.10749 A74 2.07889 0.00000 0.00000 -0.00000 -0.00000 2.07889 A75 2.09681 -0.00000 0.00000 -0.00000 -0.00000 2.09681 A76 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 A77 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D2 3.13443 0.00000 0.00000 0.00000 0.00000 3.13443 D3 -0.00873 -0.00000 0.00000 0.00000 0.00000 -0.00873 D4 3.12197 -0.00000 0.00000 0.00000 0.00000 3.12197 D5 -0.84939 0.00000 0.00000 -0.00003 -0.00003 -0.84942 D6 1.68806 0.00000 0.00000 -0.00003 -0.00003 1.68803 D7 2.91112 -0.00000 0.00000 -0.00003 -0.00003 2.91108 D8 -0.00816 -0.00000 0.00000 -0.00000 -0.00000 -0.00816 D9 3.13412 -0.00000 0.00000 -0.00000 -0.00000 3.13411 D10 0.00732 0.00000 0.00000 0.00000 0.00000 0.00732 D11 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13052 D12 -0.00058 -0.00000 0.00000 0.00000 0.00000 -0.00058 D13 3.11971 -0.00000 0.00000 -0.00000 -0.00000 3.11970 D14 0.00553 0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13673 0.00000 0.00000 0.00000 0.00000 -3.13673 D16 -0.00450 0.00000 0.00000 -0.00000 -0.00000 -0.00450 D17 3.13350 0.00000 0.00000 -0.00000 -0.00000 3.13350 D18 -3.12184 0.00000 0.00000 0.00000 0.00000 -3.12184 D19 0.01617 0.00000 0.00000 0.00000 0.00000 0.01617 D20 -0.84257 0.00000 0.00000 0.00005 0.00005 -0.84252 D21 -2.99358 0.00000 0.00000 0.00005 0.00005 -2.99353 D22 1.21626 0.00000 0.00000 0.00005 0.00005 1.21631 D23 2.27259 0.00000 0.00000 0.00004 0.00004 2.27264 D24 0.12158 0.00000 0.00000 0.00004 0.00004 0.12163 D25 -1.95176 0.00000 0.00000 0.00004 0.00004 -1.95172 D26 -0.00443 -0.00000 0.00000 -0.00000 -0.00000 -0.00443 D27 -3.13207 -0.00000 0.00000 -0.00000 -0.00000 -3.13207 D28 -0.00259 0.00000 0.00000 0.00000 0.00000 -0.00259 D29 -3.13471 0.00000 0.00000 0.00000 0.00000 -3.13471 D30 1.17087 0.00000 0.00000 0.00001 0.00001 1.17088 D31 -1.32503 0.00000 0.00000 0.00001 0.00001 -1.32502 D32 -2.63034 0.00000 0.00000 0.00001 0.00001 -2.63033 D33 -3.00356 0.00000 0.00000 0.00001 0.00001 -3.00355 D34 0.78372 0.00000 0.00000 0.00001 0.00001 0.78373 D35 -0.52159 0.00000 0.00000 0.00002 0.00002 -0.52158 D36 -0.90515 0.00000 0.00000 0.00001 0.00001 -0.90514 D37 2.88213 0.00000 0.00000 0.00001 0.00001 2.88214 D38 1.57681 0.00000 0.00000 0.00001 0.00001 1.57683 D39 -0.03495 0.00000 0.00000 0.00000 0.00000 -0.03495 D40 -2.58470 0.00000 0.00000 0.00002 0.00002 -2.58469 D41 2.44944 0.00000 0.00000 0.00000 0.00000 2.44944 D42 -0.10031 0.00000 0.00000 0.00001 0.00001 -0.10030 D43 0.07800 -0.00000 0.00000 -0.00000 -0.00000 0.07800 D44 2.67106 0.00000 0.00000 -0.00000 -0.00000 2.67106 D45 -2.39295 -0.00000 0.00000 -0.00000 -0.00000 -2.39296 D46 0.20011 0.00000 0.00000 -0.00000 -0.00000 0.20010 D47 -2.89970 -0.00000 0.00000 0.00002 0.00002 -2.89968 D48 0.25882 -0.00000 0.00000 0.00002 0.00002 0.25884 D49 -0.27818 0.00000 0.00000 0.00001 0.00001 -0.27818 D50 2.88034 0.00000 0.00000 0.00001 0.00001 2.88035 D51 2.27671 0.00000 0.00000 0.00002 0.00002 2.27673 D52 -0.84795 0.00000 0.00000 0.00002 0.00002 -0.84793 D53 0.06504 -0.00000 0.00000 -0.00002 -0.00002 0.06502 D54 3.09162 -0.00000 0.00000 -0.00002 -0.00002 3.09160 D55 -2.50838 0.00000 0.00000 -0.00001 -0.00001 -2.50838 D56 0.51821 -0.00000 0.00000 -0.00001 -0.00001 0.51820 D57 1.22661 0.00000 0.00000 -0.00002 -0.00002 1.22660 D58 -2.02999 0.00000 0.00000 -0.00002 -0.00002 -2.03001 D59 -0.22248 0.00000 0.00000 0.00000 0.00000 -0.22248 D60 -2.56453 0.00000 0.00000 -0.00000 -0.00000 -2.56453 D61 2.28300 0.00000 0.00000 0.00001 0.00001 2.28301 D62 -0.05905 0.00000 0.00000 0.00001 0.00001 -0.05904 D63 3.13257 0.00000 0.00000 0.00000 0.00000 3.13257 D64 -0.20337 0.00000 0.00000 -0.00000 -0.00000 -0.20337 D65 -0.02615 0.00000 0.00000 0.00000 0.00000 -0.02615 D66 2.92110 0.00000 0.00000 -0.00000 -0.00000 2.92110 D67 -2.83580 -0.00000 0.00000 -0.00001 -0.00001 -2.83580 D68 0.48865 -0.00000 0.00000 -0.00001 -0.00001 0.48865 D69 0.49639 -0.00000 0.00000 -0.00000 -0.00000 0.49638 D70 -2.46234 -0.00000 0.00000 -0.00000 -0.00000 -2.46235 D71 -0.26150 -0.00000 0.00000 0.00000 0.00000 -0.26150 D72 2.68490 -0.00000 0.00000 0.00000 0.00000 2.68490 D73 2.76702 -0.00000 0.00000 0.00000 0.00000 2.76702 D74 -0.25585 0.00000 0.00000 0.00000 0.00000 -0.25585 D75 -0.07125 0.00000 0.00000 0.00002 0.00002 -0.07122 D76 3.05465 0.00000 0.00000 0.00003 0.00003 3.05467 D77 1.26042 -0.00000 0.00000 0.00002 0.00002 1.26044 D78 -1.89687 0.00000 0.00000 0.00003 0.00003 -1.89685 D79 -2.68651 -0.00000 0.00000 0.00002 0.00002 -2.68648 D80 0.43939 0.00000 0.00000 0.00003 0.00003 0.43941 D81 0.00837 -0.00000 0.00000 -0.00000 -0.00000 0.00837 D82 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D83 -3.12118 0.00000 0.00000 -0.00000 -0.00000 -3.12118 D84 0.01011 -0.00000 0.00000 -0.00001 -0.00001 0.01010 D85 -2.95280 -0.00000 0.00000 -0.00007 -0.00007 -2.95287 D86 0.18931 -0.00000 0.00000 -0.00006 -0.00006 0.18925 D87 0.19953 -0.00000 0.00000 -0.00007 -0.00007 0.19946 D88 -2.94154 -0.00000 0.00000 -0.00006 -0.00006 -2.94160 D89 -3.13219 0.00000 0.00000 0.00000 0.00000 -3.13219 D90 0.02199 0.00000 0.00000 -0.00000 -0.00000 0.02199 D91 0.00888 0.00000 0.00000 0.00000 0.00000 0.00888 D92 -3.12012 -0.00000 0.00000 -0.00000 -0.00000 -3.12012 D93 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D94 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D95 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D96 3.13567 -0.00000 0.00000 0.00000 0.00000 3.13567 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D99 3.12443 0.00000 0.00000 0.00000 0.00000 3.12443 D100 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D104 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D110 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 0.00000 0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 0.00000 -0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-9.781499D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695376 5.257290 7.294721 2 9 0 -1.100818 8.022667 3.891099 3 9 0 3.912794 9.708363 3.997459 4 8 0 3.114914 5.640124 4.848031 5 1 0 3.295244 5.419611 3.912540 6 7 0 5.250468 7.453956 0.932527 7 7 0 4.383763 6.031104 2.448293 8 7 0 4.972015 7.081507 3.069393 9 7 0 2.056616 7.510306 8.469267 10 7 0 -0.504710 9.396305 15.391832 11 6 0 4.574618 6.304254 1.169892 12 6 0 5.477675 7.916543 2.150258 13 6 0 4.954547 7.172622 4.519286 14 6 0 3.552148 6.930085 5.046566 15 6 0 2.440571 8.033163 4.940807 16 6 0 1.079881 7.561372 4.598101 17 6 0 0.133645 8.438815 4.214353 18 6 0 0.374083 9.858614 4.381686 19 6 0 1.662517 10.257966 4.341433 20 6 0 2.679090 9.399439 4.452144 21 6 0 3.098889 7.552763 6.298605 22 6 0 2.318497 6.883465 7.359234 23 6 0 1.041654 5.476917 8.864646 24 6 0 1.332611 6.725902 9.338981 25 6 0 0.939190 7.282745 10.647942 26 6 0 0.403050 6.470692 11.655014 27 6 0 0.027861 7.009358 12.875132 28 6 0 0.191174 8.379818 13.107574 29 6 0 0.732416 9.200523 12.112260 30 6 0 1.102093 8.651017 10.894661 31 6 0 -0.193684 8.942269 14.370977 32 1 0 4.213444 5.650072 0.389881 33 1 0 5.989189 8.831459 2.408596 34 1 0 0.850608 6.506694 4.674759 35 1 0 -0.454804 10.488589 4.699006 36 1 0 3.738339 8.328385 6.707347 37 1 0 0.478383 4.686852 9.339071 38 1 0 0.285179 5.404500 11.496207 39 1 0 -0.385075 6.373645 13.649957 40 1 0 0.859503 10.261560 12.294694 41 1 0 1.521825 9.280137 10.118982 42 1 0 5.338660 8.148587 4.802702 43 1 0 5.601564 6.395940 4.935083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201024 0.000000 3 F 5.966652 5.290481 0.000000 4 O 2.854460 4.936053 4.232098 0.000000 5 H 3.745007 5.108984 4.333817 0.977900 0.000000 6 N 7.611934 7.029609 4.033055 4.814743 4.103893 7 N 5.595898 6.010710 4.017955 2.742551 1.924270 8 N 5.649560 6.200022 2.980541 2.947874 2.506862 9 N 2.566347 5.584938 5.317323 4.210811 5.164200 10 N 9.356016 11.597806 12.224707 11.763602 12.729018 11 C 6.848336 6.524453 4.474496 4.012545 3.153016 12 C 6.916858 6.805759 3.011914 4.247671 3.755438 13 C 4.689748 6.146921 2.790616 2.416791 2.488870 14 C 3.361554 4.917208 2.991575 1.376441 1.906186 15 C 3.715064 3.693701 2.421495 2.487968 2.935720 16 C 3.599915 2.338396 3.604960 2.809807 3.156733 17 C 4.695719 1.342226 3.992589 4.137896 4.382053 18 C 5.603907 2.405558 3.562678 5.052256 5.334606 19 C 5.807732 3.582650 2.341821 4.867295 5.124394 20 C 5.119115 4.061770 1.350629 3.805144 4.063231 21 C 2.869023 4.863582 3.256428 2.400544 3.206586 22 C 1.742667 5.001746 4.671548 2.913129 3.869962 23 C 1.714716 5.983912 7.059609 4.523078 5.441076 24 C 2.543111 6.105947 6.639599 4.952186 5.916467 25 C 3.989784 7.096764 7.678207 6.408662 7.374815 26 C 4.706868 8.059071 9.024354 7.374216 8.331594 27 C 6.082050 9.111178 10.059344 8.708562 9.671149 28 C 6.767723 9.313443 9.930241 9.180100 10.146267 29 C 6.299608 8.505033 8.730561 8.433372 9.386095 30 C 4.982864 7.368686 7.522594 7.048309 8.000119 31 C 8.198842 10.559186 11.183019 10.608368 11.574136 32 H 7.360147 6.791841 5.438266 4.591511 3.647647 33 H 7.421977 7.288358 2.757692 4.939325 4.599989 34 H 3.023052 2.592366 4.481786 2.430648 2.781901 35 H 6.223142 2.674101 4.491863 6.022683 6.354205 36 H 3.735015 5.607330 3.046024 3.327531 4.058108 37 H 2.446597 6.580421 8.095898 5.294285 6.157830 38 H 4.434276 8.161707 9.376249 7.229188 8.159211 39 H 6.779642 9.923048 11.079835 9.500625 10.453335 40 H 7.123281 8.914926 8.858482 9.049715 9.981873 41 H 4.918320 6.873574 6.585829 6.600799 7.521209 42 H 5.276673 6.504902 2.261507 3.352535 3.523528 43 H 4.703480 6.975533 3.834479 2.600436 2.705166 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185739 6.622370 6.151590 0.000000 10 N 15.683313 14.239275 13.681934 7.618352 0.000000 11 C 1.354596 1.321116 2.090491 7.815100 15.415056 12 C 1.322300 2.200080 1.340816 7.197121 14.605407 13 C 3.609925 2.432667 1.452858 4.910641 12.367721 14 C 4.481523 2.872416 2.438886 3.779968 11.382657 15 C 4.929230 3.741238 3.288776 3.587595 10.943344 16 C 5.553536 4.228360 4.209028 3.992812 11.062664 17 C 6.158100 5.194183 5.153934 4.760698 11.236563 18 C 6.438804 5.870722 5.529503 5.005376 11.054833 19 C 5.688277 5.371733 4.760331 4.974331 11.293833 20 C 4.773320 4.273992 3.541512 4.482586 11.393567 21 C 5.782200 4.334887 3.762777 2.408301 9.953460 22 C 7.086923 5.395293 5.048080 1.301416 8.877359 23 C 9.194635 7.255784 7.183829 2.306760 7.768977 24 C 9.303124 7.567948 7.258060 1.376907 6.866136 25 C 10.630415 8.981421 8.587117 2.459075 5.390406 26 C 11.808302 10.040071 9.744815 3.736851 4.831879 27 C 13.042204 11.342390 10.981911 4.876314 3.509264 28 C 13.216862 11.692499 11.194067 5.074428 2.595252 29 C 12.183994 10.806008 10.209695 4.228680 3.510613 30 C 10.857536 9.432626 8.869863 2.845149 4.833406 31 C 14.575520 13.098789 12.564739 6.476460 1.159756 32 H 2.150321 2.100299 3.131170 8.566730 16.166440 33 H 2.149884 3.228152 2.129232 7.344544 14.527705 34 H 5.853236 4.203156 4.460225 4.106091 11.182236 35 H 7.479671 6.953173 6.611672 5.421464 10.748587 36 H 6.033216 4.881968 4.038733 2.569399 9.724413 37 H 10.054831 8.033792 8.076878 3.349518 7.731840 38 H 11.850978 9.952676 9.787235 4.090815 5.633323 39 H 13.952041 12.179344 11.880565 5.838955 3.490690 40 H 12.500481 11.281346 10.589224 4.861724 3.493137 41 H 10.081104 8.808312 8.150735 2.477874 5.650070 42 H 3.933007 3.307387 2.068199 4.962149 12.158596 43 H 4.154891 2.792896 2.084978 5.128248 12.475271 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480927 2.537592 0.000000 14 C 4.057797 3.615156 1.517753 0.000000 15 C 4.665092 4.126108 2.690407 1.569576 0.000000 16 C 5.054320 5.045659 3.894917 2.590704 1.480375 17 C 5.792007 5.752557 4.993729 3.828186 2.452386 18 C 6.371311 5.898946 5.311698 4.372464 2.813407 19 C 5.845584 4.983868 4.515357 3.891363 2.431946 20 C 4.893504 3.915321 3.184482 2.685754 1.470507 21 C 5.480899 4.795804 2.598837 1.469956 1.583598 22 C 6.613133 6.179085 3.885573 2.621546 2.680578 23 C 8.507383 8.409106 6.088375 4.794999 4.887523 24 C 8.799001 8.383133 6.045448 4.836616 4.720216 25 C 10.198393 9.654542 7.327732 6.190907 5.948838 26 C 11.285720 10.871186 8.492788 7.334810 7.188420 27 C 12.577075 12.064260 9.701497 8.585646 8.356007 28 C 12.885295 12.174748 9.894733 8.853119 8.477974 29 C 11.953507 11.108896 8.921437 7.939131 7.463931 30 C 10.589470 9.805598 7.594239 6.569977 6.133649 31 C 14.281613 13.511565 11.255743 10.248159 9.833304 32 H 1.080193 3.135937 4.463113 4.874471 5.434439 33 H 3.149947 1.079563 2.877019 4.063654 4.431937 34 H 5.117943 5.456238 4.160523 2.759678 2.220106 35 H 7.433599 6.950241 6.347363 5.370234 3.804048 36 H 5.954820 4.895096 2.757274 2.179014 2.211792 37 H 9.280658 9.332891 7.031744 5.736351 5.864529 38 H 11.217916 10.982674 8.579434 7.389070 7.384365 39 H 13.429647 12.999825 10.607502 9.477853 9.305245 40 H 12.378351 11.390180 9.314929 8.419288 7.845074 41 H 9.912701 9.000483 6.897956 5.947634 5.404862 42 H 4.145195 2.666201 1.086451 2.176199 2.903673 43 H 3.903804 3.175347 1.093047 2.120812 3.559832 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412946 1.449704 0.000000 19 C 2.770733 2.379687 1.349505 0.000000 20 C 2.440750 2.731050 2.351353 1.335195 0.000000 21 C 2.639730 3.731201 4.051677 3.634805 2.644969 22 C 3.101223 4.133155 4.636599 4.574351 3.861519 23 C 4.748665 5.587714 6.304114 6.610851 6.126789 24 C 4.820562 5.534745 5.942006 6.128605 5.730792 25 C 6.057888 6.586082 6.798560 7.010506 6.774626 26 C 7.172705 7.701268 8.023724 8.331756 8.101805 27 C 8.361860 8.778589 8.965308 9.276290 9.148127 28 C 8.594812 8.893603 8.852198 9.085016 9.063433 29 C 7.698710 7.957114 7.766805 7.897406 7.906104 30 C 6.390187 6.753477 6.663868 6.770610 6.674810 31 C 9.951781 10.174361 10.047287 10.284371 10.336589 32 H 5.584031 6.248874 6.956078 6.584427 5.737070 33 H 5.523437 6.140222 6.039665 4.948826 3.931342 34 H 1.082030 2.111658 3.398285 3.852576 3.429414 35 H 3.306666 2.186946 1.088400 2.159651 3.326933 36 H 3.479170 4.384180 4.366751 3.691865 2.712030 37 H 5.576868 6.360724 7.164752 7.577326 7.136781 38 H 7.271005 7.890211 8.394250 8.754654 8.444475 39 H 9.246237 9.672881 9.930870 10.292192 10.155999 40 H 8.159480 8.315118 7.938116 7.993698 8.096897 41 H 5.799102 6.123684 5.879499 5.861400 5.785028 42 H 4.303938 5.246196 5.267682 4.263365 2.959871 43 H 4.681602 5.881405 6.294673 5.548311 4.218422 21 22 23 24 25 21 C 0.000000 22 C 1.477128 0.000000 23 C 3.889206 2.423834 0.000000 24 C 3.612108 2.217249 1.367337 0.000000 25 C 4.863532 3.588525 2.540011 1.475885 0.000000 26 C 6.093402 4.721551 3.030109 2.508630 1.400382 27 C 7.278544 5.973942 4.411366 3.779826 2.421907 28 C 7.449892 6.309357 5.210815 4.270904 2.795154 29 C 6.489522 5.520477 4.950542 3.764979 2.421746 30 C 5.130019 4.135592 3.768226 2.485830 1.399849 31 C 8.828077 7.727500 6.622266 5.706386 4.230651 32 H 6.306781 7.326935 9.050518 9.462716 10.891014 33 H 5.012093 6.463551 8.798389 8.610884 9.787127 34 H 2.964102 3.082704 4.318806 4.694181 6.024036 35 H 4.879193 5.269244 6.686464 6.235546 6.900036 36 H 1.085153 2.128075 4.478495 3.909089 4.945391 37 H 4.932031 3.482941 1.080072 2.210753 2.943492 38 H 6.288646 4.841101 2.739089 2.738036 2.162195 39 H 8.220141 6.866033 5.073350 4.653929 3.404737 40 H 6.950217 6.156212 5.889925 4.632597 3.404626 41 H 4.479535 3.740980 4.033411 2.677372 2.146821 42 H 2.758497 4.154248 6.488565 6.216935 7.366943 43 H 3.075843 4.110075 6.089240 6.142243 7.427039 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399594 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920392 13.238136 13.615061 12.733320 11.359427 33 H 11.057777 12.182195 12.177401 11.042236 9.794365 34 H 6.994681 8.256857 8.663476 7.911201 6.583961 35 H 8.078704 8.898710 8.692999 7.617410 6.647311 36 H 6.249367 7.317722 7.317646 6.245741 4.958577 37 H 2.924270 4.254496 5.284138 5.303616 4.303891 38 H 1.084380 2.131482 3.384946 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406544 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609864 9.729674 9.773484 8.703660 7.437265 43 H 8.496329 9.720433 9.999885 9.115161 7.800460 31 32 33 34 35 31 C 0.000000 32 H 15.024393 0.000000 33 H 13.466208 4.165298 0.000000 34 H 10.051826 5.513860 6.078244 0.000000 35 H 9.798281 7.985758 7.036839 4.190486 0.000000 36 H 8.635327 6.878187 4.878388 3.973533 5.126633 37 H 6.624223 9.745074 9.776412 5.020575 7.487402 38 H 4.583603 11.783125 11.263412 6.933014 8.520415 39 H 2.674758 14.053454 13.154479 9.060838 9.851759 40 H 2.675945 13.199974 11.229150 8.494851 7.711901 41 H 4.597454 10.727422 8.922371 6.146713 5.894366 42 H 11.081003 5.194389 2.573179 4.780669 6.249047 43 H 11.362428 4.810619 3.530601 4.759371 7.313350 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588368 2.281575 0.000000 39 H 8.308032 4.708989 2.455020 0.000000 40 H 6.575964 6.321260 4.955649 4.301348 0.000000 41 H 4.178279 4.774443 4.294951 4.954973 2.477011 42 H 2.494199 7.495635 8.824437 10.685761 8.980949 43 H 3.216655 6.968721 8.502661 10.573050 9.570477 41 42 43 41 H 0.000000 42 H 6.641646 0.000000 43 H 7.199699 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248783 0.0642522 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8941874662 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8600703078 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000107 -0.000068 0.000044 Rot= 1.000000 0.000001 -0.000000 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1312. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2864 1719. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1312. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1805 1312. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001501 -0.000000180 0.000000037 2 9 -0.000000232 -0.000002311 -0.000000164 3 9 -0.000001414 0.000001136 -0.000000002 4 8 0.000001189 0.000000465 0.000000282 5 1 0.000001563 0.000000571 -0.000000017 6 7 0.000000107 0.000001654 0.000000097 7 7 0.000001418 0.000001183 0.000000103 8 7 0.000000186 0.000001758 0.000000268 9 7 0.000000038 -0.000000112 -0.000000006 10 7 -0.000001407 -0.000001407 -0.000000146 11 6 0.000001078 0.000001461 -0.000000021 12 6 0.000000059 0.000001937 0.000000138 13 6 0.000000375 0.000001530 0.000000183 14 6 0.000000709 0.000001590 -0.000000069 15 6 -0.000000705 -0.000000518 -0.000000156 16 6 0.000000225 -0.000000704 -0.000000089 17 6 -0.000000337 -0.000001189 -0.000000119 18 6 -0.000001691 -0.000001685 -0.000000139 19 6 -0.000001533 -0.000000303 -0.000000115 20 6 -0.000000821 0.000000340 -0.000000020 21 6 -0.000000016 0.000000423 0.000000418 22 6 0.000000458 0.000000165 -0.000000124 23 6 0.000001303 -0.000000666 0.000000038 24 6 0.000000499 -0.000000330 -0.000000009 25 6 0.000000061 -0.000000627 0.000000010 26 6 0.000000544 -0.000000898 0.000000059 27 6 0.000000257 -0.000000993 -0.000000061 28 6 -0.000000713 -0.000000986 -0.000000043 29 6 -0.000001306 -0.000000884 -0.000000003 30 6 -0.000000853 -0.000000504 -0.000000036 31 6 -0.000001111 -0.000001307 -0.000000330 32 1 0.000001561 0.000001041 0.000000138 33 1 -0.000000726 0.000002407 0.000000047 34 1 0.000000783 -0.000000950 0.000000022 35 1 -0.000001779 -0.000001769 -0.000000148 36 1 -0.000000379 0.000000994 -0.000000031 37 1 0.000001787 -0.000001058 0.000000083 38 1 0.000001294 -0.000001103 0.000000020 39 1 0.000000619 -0.000001408 -0.000000022 40 1 -0.000001932 -0.000000628 -0.000000169 41 1 -0.000001233 -0.000000267 -0.000000129 42 1 -0.000000349 0.000001956 0.000000090 43 1 0.000000924 0.000002176 0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002407 RMS 0.000000926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000408 RMS 0.000000105 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= -1.64D-11 DEPred=-9.78D-11 R= 1.67D-01 Trust test= 1.67D-01 RLast= 2.05D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-1.72621486D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60367 0.39633 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001903 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 -0.00000 -0.00000 -0.00000 3.29316 R2 3.24034 0.00000 0.00000 0.00000 0.00000 3.24034 R3 2.53644 0.00000 0.00000 -0.00000 0.00000 2.53644 R4 2.55232 -0.00000 -0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 -0.00000 -0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 0.00000 0.00000 -0.00000 0.00000 2.49879 R9 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53377 0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 0.00000 -0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 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0.00000 2.52315 R32 2.79137 -0.00000 -0.00000 -0.00000 -0.00000 2.79137 R33 2.05064 0.00000 -0.00000 0.00000 0.00000 2.05064 R34 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R36 2.78902 0.00000 -0.00000 0.00000 0.00000 2.78902 R37 2.64634 0.00000 -0.00000 0.00000 -0.00000 2.64634 R38 2.64533 -0.00000 -0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 -0.00000 0.00000 -0.00000 0.00000 2.61822 R40 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R41 2.64485 -0.00000 -0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R43 2.64369 -0.00000 -0.00000 -0.00000 -0.00000 2.64369 R44 2.71270 -0.00000 -0.00000 0.00000 -0.00000 2.71270 R45 2.61928 -0.00000 -0.00000 0.00000 -0.00000 2.61928 R46 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R47 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.55370 0.00000 0.00000 0.00000 0.00000 1.55370 A2 1.86579 0.00000 0.00000 -0.00000 0.00000 1.86579 A3 1.79392 0.00000 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0.02199 D91 0.00888 -0.00000 -0.00000 -0.00000 -0.00000 0.00888 D92 -3.12012 0.00000 0.00000 -0.00000 0.00000 -3.12012 D93 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D94 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D95 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D96 3.13567 0.00000 -0.00000 0.00000 -0.00000 3.13567 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14009 0.00000 0.00000 -0.00000 0.00000 -3.14009 D99 3.12443 -0.00000 -0.00000 0.00000 -0.00000 3.12443 D100 -0.01088 -0.00000 -0.00000 0.00000 -0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 -0.00000 0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 -0.00000 0.00000 -3.13954 D103 3.13395 -0.00000 -0.00000 0.00000 -0.00000 3.13395 D104 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D105 0.00330 -0.00000 -0.00000 0.00000 -0.00000 0.00330 D106 -3.14002 0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D107 3.14146 -0.00000 -0.00000 0.00000 -0.00000 3.14146 D108 -0.00186 -0.00000 -0.00000 0.00000 -0.00000 -0.00186 D109 0.00091 0.00000 0.00000 -0.00000 0.00000 0.00091 D110 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D111 -3.13895 -0.00000 0.00000 -0.00000 0.00000 -3.13895 D112 0.00163 0.00000 0.00000 -0.00000 0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.679789D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695341 5.257300 7.294708 2 9 0 -1.100818 8.022674 3.891076 3 9 0 3.912791 9.708372 3.997466 4 8 0 3.114908 5.640126 4.848028 5 1 0 3.295254 5.419608 3.912541 6 7 0 5.250476 7.453948 0.932534 7 7 0 4.383796 6.031084 2.448303 8 7 0 4.972021 7.081504 3.069401 9 7 0 2.056606 7.510307 8.469264 10 7 0 -0.504670 9.396296 15.391849 11 6 0 4.574652 6.304232 1.169901 12 6 0 5.477668 7.916546 2.150264 13 6 0 4.954545 7.172624 4.519293 14 6 0 3.552142 6.930088 5.046565 15 6 0 2.440566 8.033164 4.940798 16 6 0 1.079878 7.561375 4.598083 17 6 0 0.133643 8.438820 4.214339 18 6 0 0.374079 9.858618 4.381687 19 6 0 1.662512 10.257971 4.341440 20 6 0 2.679086 9.399443 4.452145 21 6 0 3.098876 7.552765 6.298601 22 6 0 2.318479 6.883468 7.359228 23 6 0 1.041624 5.476926 8.864635 24 6 0 1.332595 6.725906 9.338975 25 6 0 0.939183 7.282746 10.647941 26 6 0 0.403060 6.470690 11.655018 27 6 0 0.027882 7.009353 12.875140 28 6 0 0.191190 8.379814 13.107582 29 6 0 0.732415 9.200523 12.112261 30 6 0 1.102081 8.651019 10.894658 31 6 0 -0.193655 8.942262 14.370989 32 1 0 4.213496 5.650038 0.389891 33 1 0 5.989161 8.831475 2.408598 34 1 0 0.850606 6.506695 4.674731 35 1 0 -0.454809 10.488589 4.699011 36 1 0 3.738324 8.328387 6.707346 37 1 0 0.478345 4.686865 9.339056 38 1 0 0.285195 5.404497 11.496212 39 1 0 -0.385040 6.373637 13.649971 40 1 0 0.859498 10.261560 12.294694 41 1 0 1.521801 9.280142 10.118974 42 1 0 5.338654 8.148591 4.802707 43 1 0 5.601561 6.395946 4.935096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201010 0.000000 3 F 5.966651 5.290479 0.000000 4 O 2.854465 4.936055 4.232103 0.000000 5 H 3.745012 5.108998 4.333828 0.977900 0.000000 6 N 7.611932 7.029607 4.033068 4.814737 4.103886 7 N 5.595906 6.010742 4.017985 2.742554 1.924271 8 N 5.649564 6.200027 2.980556 2.947872 2.506857 9 N 2.566346 5.584949 5.317320 4.210811 5.164203 10 N 9.356016 11.597845 12.224701 11.763602 12.729021 11 C 6.848339 6.524477 4.474523 4.012543 3.153013 12 C 6.916856 6.805746 3.011916 4.247665 3.755430 13 C 4.689755 6.146923 2.790622 2.416791 2.488867 14 C 3.361559 4.917209 2.991578 1.376442 1.906188 15 C 3.715060 3.693701 2.421496 2.487966 2.935725 16 C 3.599908 2.338396 3.604959 2.809807 3.156742 17 C 4.695704 1.342226 3.992588 4.137897 4.382066 18 C 5.603887 2.405558 3.562678 5.052256 5.334619 19 C 5.807717 3.582649 2.341822 4.867296 5.124407 20 C 5.119108 4.061769 1.350629 3.805145 4.063241 21 C 2.869023 4.863581 3.256428 2.400543 3.206587 22 C 1.742667 5.001746 4.671547 2.913129 3.869964 23 C 1.714717 5.983909 7.059608 4.523082 5.441081 24 C 2.543111 6.105956 6.639596 4.952188 5.916471 25 C 3.989784 7.096782 7.678204 6.408663 7.374819 26 C 4.706869 8.059100 9.024350 7.374217 8.331597 27 C 6.082050 9.111212 10.059340 8.708562 9.671152 28 C 6.767723 9.313474 9.930236 9.180101 10.146270 29 C 6.299607 8.505054 8.730555 8.433373 9.386100 30 C 4.982864 7.368700 7.522589 7.048311 8.000124 31 C 8.198842 10.559221 11.183014 10.608368 11.574139 32 H 7.360152 6.791880 5.438299 4.591511 3.647647 33 H 7.421973 7.288327 2.757674 4.939317 4.599980 34 H 3.023052 2.592366 4.481785 2.430646 2.781905 35 H 6.223116 2.674102 4.491863 6.022680 6.354217 36 H 3.735017 5.607329 3.046021 3.327530 4.058108 37 H 2.446597 6.580415 8.095896 5.294290 6.157837 38 H 4.434277 8.161738 9.376245 7.229187 8.159212 39 H 6.779644 9.923089 11.079831 9.500625 10.453338 40 H 7.123280 8.914945 8.858476 9.049716 9.981878 41 H 4.918318 6.873577 6.585823 6.600801 7.521214 42 H 5.276680 6.504900 2.261508 3.352535 3.523525 43 H 4.703491 6.975536 3.834483 2.600439 2.705163 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185737 6.622378 6.151589 0.000000 10 N 15.683310 14.239281 13.681928 7.618351 0.000000 11 C 1.354596 1.321116 2.090491 7.815106 15.415063 12 C 1.322300 2.200080 1.340816 7.197115 14.605397 13 C 3.609925 2.432667 1.452858 4.910637 12.367709 14 C 4.481519 2.872424 2.438885 3.779967 11.382654 15 C 4.929226 3.741257 3.288777 3.587600 10.943354 16 C 5.553528 4.228382 4.209029 3.992825 11.062690 17 C 6.158101 5.194216 5.153940 4.760705 11.236589 18 C 6.438815 5.870759 5.529514 5.005372 11.054846 19 C 5.688292 5.371771 4.760344 4.974324 11.293835 20 C 4.773329 4.274022 3.541522 4.482584 11.393570 21 C 5.782199 4.334896 3.762778 2.408300 9.953457 22 C 7.086921 5.395301 5.048081 1.301417 8.877358 23 C 9.194633 7.255792 7.183831 2.306760 7.768978 24 C 9.303122 7.567956 7.258060 1.376907 6.866135 25 C 10.630413 8.981429 8.587115 2.459075 5.390406 26 C 11.808298 10.040075 9.744810 3.736850 4.831879 27 C 13.042201 11.342395 10.981905 4.876312 3.509264 28 C 13.216860 11.692506 11.194062 5.074427 2.595252 29 C 12.183994 10.806017 10.209693 4.228681 3.510613 30 C 10.857536 9.432636 8.869863 2.845150 4.833406 31 C 14.575518 13.098796 12.564734 6.476459 1.159755 32 H 2.150321 2.100299 3.131170 8.566740 16.166455 33 H 2.149884 3.228152 2.129233 7.344532 14.527686 34 H 5.853220 4.203168 4.460219 4.106112 11.182271 35 H 7.479684 6.953210 6.611683 5.421455 10.748599 36 H 6.033217 4.881975 4.038734 2.569394 9.724403 37 H 10.054830 8.033801 8.076881 3.349518 7.731841 38 H 11.850973 9.952678 9.787228 4.090812 5.633324 39 H 13.952036 12.179347 11.880558 5.838953 3.490690 40 H 12.500482 11.281357 10.589223 4.861726 3.493137 41 H 10.081105 8.808325 8.150737 2.477878 5.650070 42 H 3.933007 3.307387 2.068199 4.962145 12.158582 43 H 4.154893 2.792887 2.084977 5.128240 12.475249 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480927 2.537593 0.000000 14 C 4.057800 3.615150 1.517752 0.000000 15 C 4.665104 4.126097 2.690407 1.569575 0.000000 16 C 5.054333 5.045644 3.894916 2.590704 1.480374 17 C 5.792032 5.752546 4.993731 3.828186 2.452385 18 C 6.371345 5.898942 5.311700 4.372463 2.813406 19 C 5.845619 4.983868 4.515360 3.891363 2.431946 20 C 4.893530 3.915317 3.184485 2.685754 1.470507 21 C 5.480905 4.795800 2.598837 1.469956 1.583599 22 C 6.613138 6.179080 3.885574 2.621547 2.680580 23 C 8.507388 8.409103 6.088377 4.795002 4.887523 24 C 8.799006 8.383128 6.045446 4.836617 4.720220 25 C 10.198400 9.654536 7.327727 6.190907 5.948844 26 C 11.285724 10.871178 8.492779 7.334809 7.188428 27 C 12.577080 12.064251 9.701487 8.585644 8.356017 28 C 12.885302 12.174740 9.894724 8.853118 8.477984 29 C 11.953515 11.108889 8.921431 7.939131 7.463939 30 C 10.589479 9.805593 7.594235 6.569977 6.133656 31 C 14.281620 13.511555 11.255732 10.248157 9.833314 32 H 1.080193 3.135937 4.463113 4.874477 5.434457 33 H 3.149947 1.079563 2.877020 4.063644 4.431915 34 H 5.117943 5.456219 4.160521 2.759678 2.220106 35 H 7.433636 6.950238 6.347364 5.370231 3.804046 36 H 5.954826 4.895093 2.757274 2.179013 2.211792 37 H 9.280663 9.332889 7.031748 5.736355 5.864529 38 H 11.217917 10.982664 8.579423 7.389067 7.384373 39 H 13.429650 12.999815 10.607489 9.477850 9.305255 40 H 12.378362 11.390174 9.314924 8.419288 7.845082 41 H 9.912711 9.000479 6.897956 5.947636 5.404867 42 H 4.145195 2.666201 1.086451 2.176198 2.903671 43 H 3.903799 3.175353 1.093047 2.120813 3.559832 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770733 2.379687 1.349505 0.000000 20 C 2.440750 2.731049 2.351353 1.335195 0.000000 21 C 2.639732 3.731200 4.051671 3.634799 2.644966 22 C 3.101227 4.133153 4.636589 4.574342 3.861515 23 C 4.748668 5.587709 6.304098 6.610838 6.126784 24 C 4.820573 5.534749 5.941998 6.128596 5.730789 25 C 6.057904 6.586094 6.798558 7.010500 6.774625 26 C 7.172727 7.701287 8.023730 8.331755 8.101806 27 C 8.361884 8.778612 8.965317 9.276291 9.148128 28 C 8.594834 8.893624 8.852206 9.085015 9.063435 29 C 7.698728 7.957128 7.766806 7.897401 7.906103 30 C 6.390202 6.753485 6.663864 6.770602 6.674807 31 C 9.951805 10.174385 10.047298 10.284372 10.336591 32 H 5.584052 6.248912 6.956126 6.584474 5.737104 33 H 5.523410 6.140194 6.039640 4.948803 3.931319 34 H 1.082030 2.111659 3.398284 3.852576 3.429413 35 H 3.306665 2.186947 1.088400 2.159651 3.326932 36 H 3.479171 4.384177 4.366742 3.691856 2.712024 37 H 5.576870 6.360716 7.164734 7.577311 7.136775 38 H 7.271026 7.890231 8.394257 8.754654 8.444476 39 H 9.246263 9.672909 9.930883 10.292195 10.156002 40 H 8.159497 8.315130 7.938115 7.993691 8.096895 41 H 5.799111 6.123685 5.879486 5.861386 5.785023 42 H 4.303936 5.246194 5.267680 4.263363 2.959869 43 H 4.681603 5.881407 6.294674 5.548312 4.218423 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612107 2.217249 1.367338 0.000000 25 C 4.863531 3.588525 2.540012 1.475885 0.000000 26 C 6.093399 4.721550 3.030110 2.508630 1.400382 27 C 7.278541 5.973941 4.411367 3.779826 2.421907 28 C 7.449890 6.309357 5.210815 4.270903 2.795154 29 C 6.489521 5.520477 4.950541 3.764978 2.421746 30 C 5.130019 4.135593 3.768224 2.485830 1.399849 31 C 8.828075 7.727499 6.622266 5.706386 4.230651 32 H 6.306790 7.326942 9.050526 9.462726 10.891025 33 H 5.012083 6.463541 8.798382 8.610874 9.787114 34 H 2.964108 3.082715 4.318820 4.694203 6.024063 35 H 4.879183 5.269229 6.686441 6.235532 6.900029 36 H 1.085153 2.128074 4.478495 3.909085 4.945385 37 H 4.932031 3.482941 1.080072 2.210753 2.943493 38 H 6.288641 4.841099 2.739093 2.738035 2.162194 39 H 8.220137 6.866032 5.073352 4.653929 3.404737 40 H 6.950217 6.156213 5.889923 4.632596 3.404626 41 H 4.479536 3.740981 4.033409 2.677372 2.146821 42 H 2.758498 4.154249 6.488568 6.216934 7.366938 43 H 3.075842 4.110075 6.089244 6.142238 7.427029 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920401 13.238147 13.615075 12.733335 11.359442 33 H 11.057762 12.182178 12.177385 11.042221 9.794352 34 H 6.994713 8.256891 8.663508 7.911228 6.583985 35 H 8.078705 8.898717 8.693003 7.617407 6.647301 36 H 6.249358 7.317712 7.317637 6.245736 4.958573 37 H 2.924274 4.254499 5.284138 5.303614 4.303889 38 H 1.084380 2.131482 3.384946 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609855 9.729662 9.773473 8.703653 7.437260 43 H 8.496314 9.720415 9.999868 9.115148 7.800452 31 32 33 34 35 31 C 0.000000 32 H 15.024407 0.000000 33 H 13.466190 4.165298 0.000000 34 H 10.051860 5.513868 6.078216 0.000000 35 H 9.798290 7.985810 7.036815 4.190486 0.000000 36 H 8.635318 6.878196 4.878381 3.973538 5.126621 37 H 6.624223 9.745081 9.776407 5.020587 7.487376 38 H 4.583604 11.783132 11.263397 6.933046 8.520418 39 H 2.674758 14.053464 13.154462 9.060875 9.851770 40 H 2.675944 13.199991 11.229135 8.494877 7.711896 41 H 4.597454 10.727438 8.922359 6.146730 5.894347 42 H 11.080991 5.194391 2.573179 4.780667 6.249044 43 H 11.362408 4.810612 3.530613 4.759373 7.313349 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588358 2.281583 0.000000 39 H 8.308021 4.708994 2.455021 0.000000 40 H 6.575960 6.321257 4.955649 4.301348 0.000000 41 H 4.178279 4.774439 4.294951 4.954973 2.477011 42 H 2.494199 7.495639 8.824426 10.685748 8.980943 43 H 3.216652 6.968727 8.502644 10.573028 9.570466 41 42 43 41 H 0.000000 42 H 6.641646 0.000000 43 H 7.199696 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248772 0.0642522 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8935156661 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8593985216 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2661. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2877 550. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2661. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1940 35. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001523 -0.000000294 0.000000113 2 9 -0.000000159 -0.000002263 -0.000000141 3 9 -0.000001393 0.000001013 -0.000000008 4 8 0.000001334 0.000000467 0.000000105 5 1 0.000001519 0.000000614 0.000000132 6 7 0.000000293 0.000001726 0.000000165 7 7 0.000001149 0.000001278 0.000000102 8 7 0.000000402 0.000001694 0.000000111 9 7 -0.000000055 0.000000037 -0.000000011 10 7 -0.000001446 -0.000001413 -0.000000197 11 6 0.000001020 0.000001336 0.000000110 12 6 -0.000000007 0.000002022 0.000000076 13 6 0.000000405 0.000001715 0.000000114 14 6 0.000000523 0.000000898 0.000000083 15 6 -0.000000280 0.000000132 0.000000008 16 6 0.000000102 -0.000000797 -0.000000032 17 6 -0.000000550 -0.000001486 -0.000000069 18 6 -0.000001419 -0.000001303 -0.000000158 19 6 -0.000001588 -0.000000463 -0.000000173 20 6 -0.000001028 0.000000302 -0.000000069 21 6 0.000000035 0.000000577 0.000000073 22 6 0.000000484 0.000000117 -0.000000026 23 6 0.000001329 -0.000000641 0.000000057 24 6 0.000000489 -0.000000494 0.000000029 25 6 0.000000083 -0.000000647 -0.000000023 26 6 0.000000583 -0.000000957 -0.000000029 27 6 0.000000169 -0.000001253 -0.000000084 28 6 -0.000000705 -0.000001040 -0.000000139 29 6 -0.000001182 -0.000000678 -0.000000167 30 6 -0.000000821 -0.000000550 -0.000000095 31 6 -0.000001177 -0.000001177 0.000000019 32 1 0.000001477 0.000001074 0.000000147 33 1 -0.000000657 0.000002323 0.000000079 34 1 0.000000779 -0.000000964 0.000000021 35 1 -0.000001862 -0.000001784 -0.000000218 36 1 -0.000000469 0.000001010 0.000000001 37 1 0.000001840 -0.000000998 0.000000056 38 1 0.000001265 -0.000001030 0.000000030 39 1 0.000000560 -0.000001394 -0.000000023 40 1 -0.000001914 -0.000000621 -0.000000138 41 1 -0.000001201 -0.000000286 -0.000000077 42 1 -0.000000303 0.000002017 0.000000093 43 1 0.000000853 0.000002183 0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002323 RMS 0.000000913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000029 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= 1.59D-11 DEPred=-3.68D-11 R=-4.33D-01 Trust test=-4.33D-01 RLast= 8.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-1.56794903D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99651173D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001330 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24034 -0.00000 0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 -0.00000 0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 -0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 -0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 0.00000 0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 -0.00000 0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 -0.00000 0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 0.00000 0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 0.00000 0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 0.00000 0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R15 2.19162 -0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 0.00000 0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 0.00000 0.00000 0.00000 0.00000 2.86814 R19 2.05309 0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R21 2.96607 0.00000 0.00000 0.00000 0.00000 2.96607 R22 2.77781 -0.00000 0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 0.00000 0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 0.00000 0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 0.00000 0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R27 2.04474 0.00000 0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 0.00000 0.00000 -0.00000 -0.00000 2.73954 R29 2.55019 0.00000 0.00000 0.00000 0.00000 2.55019 R30 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R31 2.52315 -0.00000 0.00000 -0.00000 -0.00000 2.52315 R32 2.79137 -0.00000 0.00000 0.00000 0.00000 2.79137 R33 2.05064 -0.00000 0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R35 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R36 2.78902 -0.00000 0.00000 0.00000 0.00000 2.78902 R37 2.64634 -0.00000 0.00000 0.00000 0.00000 2.64634 R38 2.64533 0.00000 0.00000 0.00000 0.00000 2.64533 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R42 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R43 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R44 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R47 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.55370 0.00000 0.00000 0.00000 0.00000 1.55370 A2 1.86579 0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79392 0.00000 0.00000 0.00000 0.00000 1.79392 A4 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A5 1.90961 0.00000 0.00000 0.00000 0.00000 1.90961 A6 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A7 2.27783 -0.00000 0.00000 -0.00000 -0.00000 2.27783 A8 1.94999 -0.00000 0.00000 0.00000 0.00000 1.94999 A9 2.00108 -0.00000 0.00000 -0.00000 -0.00000 2.00108 A10 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A11 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A12 1.92690 -0.00000 0.00000 -0.00000 -0.00000 1.92690 A13 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A14 2.14415 0.00000 0.00000 -0.00000 -0.00000 2.14415 A15 1.92601 0.00000 0.00000 -0.00000 -0.00000 1.92601 A16 1.88853 -0.00000 0.00000 -0.00000 -0.00000 1.88853 A17 1.90492 -0.00000 0.00000 0.00000 0.00000 1.90492 A18 1.96016 0.00000 0.00000 0.00000 0.00000 1.96016 A19 1.87680 -0.00000 0.00000 -0.00000 -0.00000 1.87680 A20 1.90688 0.00000 0.00000 0.00000 0.00000 1.90688 A21 1.97487 -0.00000 0.00000 -0.00000 -0.00000 1.97487 A22 2.00860 -0.00000 0.00000 0.00000 0.00000 2.00860 A23 2.00633 -0.00000 0.00000 0.00000 0.00000 2.00633 A24 2.11608 0.00000 0.00000 0.00000 0.00000 2.11608 A25 2.10962 0.00000 0.00000 0.00000 0.00000 2.10962 A26 2.02926 -0.00000 0.00000 -0.00000 -0.00000 2.02926 A27 2.16578 0.00000 0.00000 -0.00000 -0.00000 2.16578 A28 1.94794 -0.00000 0.00000 0.00000 0.00000 1.94794 A29 2.07592 -0.00000 0.00000 0.00000 0.00000 2.07592 A30 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A31 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A32 2.08174 -0.00000 0.00000 0.00000 0.00000 2.08174 A33 2.10196 -0.00000 0.00000 -0.00000 -0.00000 2.10196 A34 2.10946 0.00000 0.00000 -0.00000 -0.00000 2.10946 A35 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A36 2.08154 -0.00000 0.00000 0.00000 0.00000 2.08154 A37 2.03166 -0.00000 0.00000 0.00000 0.00000 2.03166 A38 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 A39 2.17064 0.00000 0.00000 -0.00000 -0.00000 2.17064 A40 2.13431 0.00000 0.00000 -0.00000 -0.00000 2.13431 A41 2.06297 0.00000 0.00000 -0.00000 -0.00000 2.06297 A42 2.11820 -0.00000 0.00000 -0.00000 -0.00000 2.11820 A43 2.09610 -0.00000 0.00000 0.00000 0.00000 2.09610 A44 2.19267 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2.10186 A63 2.07350 -0.00000 0.00000 -0.00000 -0.00000 2.07350 A64 2.08904 -0.00000 0.00000 -0.00000 -0.00000 2.08904 A65 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A66 2.09439 0.00000 0.00000 -0.00000 -0.00000 2.09439 A67 2.09603 -0.00000 0.00000 -0.00000 -0.00000 2.09603 A68 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A69 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A70 2.08932 -0.00000 0.00000 0.00000 0.00000 2.08932 A71 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A72 2.09970 0.00000 0.00000 -0.00000 -0.00000 2.09970 A73 2.10749 0.00000 0.00000 0.00000 0.00000 2.10749 A74 2.07889 0.00000 0.00000 0.00000 0.00000 2.07889 A75 2.09681 -0.00000 0.00000 -0.00000 -0.00000 2.09681 A76 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 A77 3.14162 0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D2 3.13443 0.00000 0.00000 -0.00000 -0.00000 3.13443 D3 -0.00873 -0.00000 0.00000 -0.00000 -0.00000 -0.00873 D4 3.12197 0.00000 0.00000 0.00000 0.00000 3.12197 D5 -0.84941 -0.00000 0.00000 -0.00001 -0.00001 -0.84942 D6 1.68804 0.00000 0.00000 -0.00001 -0.00001 1.68803 D7 2.91110 0.00000 0.00000 -0.00001 -0.00001 2.91109 D8 -0.00816 -0.00000 0.00000 -0.00000 -0.00000 -0.00816 D9 3.13411 -0.00000 0.00000 -0.00000 -0.00000 3.13411 D10 0.00732 0.00000 0.00000 -0.00000 -0.00000 0.00732 D11 -3.13052 -0.00000 0.00000 0.00000 0.00000 -3.13052 D12 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 D13 3.11970 0.00000 0.00000 0.00000 0.00000 3.11970 D14 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.13673 0.00000 0.00000 0.00000 0.00000 -3.13673 D16 -0.00450 -0.00000 0.00000 0.00000 0.00000 -0.00450 D17 3.13350 0.00000 0.00000 -0.00000 -0.00000 3.13350 D18 -3.12184 -0.00000 0.00000 -0.00000 -0.00000 -3.12184 D19 0.01617 -0.00000 0.00000 -0.00000 -0.00000 0.01617 D20 -0.84254 0.00000 0.00000 0.00001 0.00001 -0.84253 D21 -2.99355 0.00000 0.00000 0.00001 0.00001 -2.99354 D22 1.21629 0.00000 0.00000 0.00001 0.00001 1.21630 D23 2.27262 0.00000 0.00000 0.00001 0.00001 2.27263 D24 0.12161 0.00000 0.00000 0.00001 0.00001 0.12162 D25 -1.95174 0.00000 0.00000 0.00001 0.00001 -1.95173 D26 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D27 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13207 D28 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D29 -3.13471 -0.00000 0.00000 -0.00000 -0.00000 -3.13471 D30 1.17088 0.00000 0.00000 0.00000 0.00000 1.17088 D31 -1.32502 0.00000 0.00000 0.00000 0.00000 -1.32502 D32 -2.63034 -0.00000 0.00000 0.00000 0.00000 -2.63033 D33 -3.00355 0.00000 0.00000 0.00000 0.00000 -3.00355 D34 0.78373 0.00000 0.00000 0.00000 0.00000 0.78373 D35 -0.52158 -0.00000 0.00000 0.00000 0.00000 -0.52158 D36 -0.90515 0.00000 0.00000 0.00000 0.00000 -0.90515 D37 2.88213 0.00000 0.00000 0.00000 0.00000 2.88214 D38 1.57682 -0.00000 0.00000 0.00000 0.00000 1.57682 D39 -0.03495 0.00000 0.00000 -0.00000 -0.00000 -0.03495 D40 -2.58470 0.00000 0.00000 0.00000 0.00000 -2.58469 D41 2.44944 0.00000 0.00000 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-0.22249 D60 -2.56453 -0.00000 0.00000 -0.00000 -0.00000 -2.56454 D61 2.28300 0.00000 0.00000 0.00000 0.00000 2.28301 D62 -0.05905 -0.00000 0.00000 0.00000 0.00000 -0.05904 D63 3.13257 -0.00000 0.00000 -0.00000 -0.00000 3.13257 D64 -0.20337 0.00000 0.00000 -0.00000 -0.00000 -0.20337 D65 -0.02615 -0.00000 0.00000 -0.00000 -0.00000 -0.02615 D66 2.92110 0.00000 0.00000 -0.00000 -0.00000 2.92110 D67 -2.83580 0.00000 0.00000 -0.00000 -0.00000 -2.83580 D68 0.48865 0.00000 0.00000 -0.00000 -0.00000 0.48865 D69 0.49639 -0.00000 0.00000 -0.00000 -0.00000 0.49638 D70 -2.46235 -0.00000 0.00000 -0.00000 -0.00000 -2.46235 D71 -0.26150 0.00000 0.00000 0.00000 0.00000 -0.26150 D72 2.68490 0.00000 0.00000 0.00000 0.00000 2.68490 D73 2.76702 -0.00000 0.00000 0.00000 0.00000 2.76702 D74 -0.25585 0.00000 0.00000 0.00000 0.00000 -0.25585 D75 -0.07124 -0.00000 0.00000 -0.00000 -0.00000 -0.07124 D76 3.05466 -0.00000 0.00000 -0.00001 -0.00001 3.05465 D77 1.26043 -0.00000 0.00000 -0.00000 -0.00000 1.26042 D78 -1.89686 -0.00000 0.00000 -0.00000 -0.00000 -1.89687 D79 -2.68650 -0.00000 0.00000 -0.00000 -0.00000 -2.68650 D80 0.43940 -0.00000 0.00000 -0.00000 -0.00000 0.43940 D81 0.00837 0.00000 0.00000 0.00000 0.00000 0.00837 D82 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D83 -3.12118 -0.00000 0.00000 -0.00000 -0.00000 -3.12118 D84 0.01010 0.00000 0.00000 -0.00000 -0.00000 0.01010 D85 -2.95285 -0.00000 0.00000 -0.00001 -0.00001 -2.95287 D86 0.18927 -0.00000 0.00000 -0.00001 -0.00001 0.18925 D87 0.19948 -0.00000 0.00000 -0.00002 -0.00002 0.19947 D88 -2.94158 -0.00000 0.00000 -0.00002 -0.00002 -2.94160 D89 -3.13219 -0.00000 0.00000 -0.00000 -0.00000 -3.13219 D90 0.02199 -0.00000 0.00000 -0.00000 -0.00000 0.02199 D91 0.00888 0.00000 0.00000 -0.00000 -0.00000 0.00888 D92 -3.12012 -0.00000 0.00000 -0.00000 -0.00000 -3.12012 D93 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D94 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D95 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D96 3.13567 -0.00000 0.00000 0.00000 0.00000 3.13567 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D99 3.12443 -0.00000 0.00000 0.00000 0.00000 3.12443 D100 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D104 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D105 0.00330 0.00000 0.00000 -0.00000 -0.00000 0.00330 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D110 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D111 -3.13895 -0.00000 0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 0.00000 -0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.517410D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695339 5.257304 7.294709 2 9 0 -1.100818 8.022657 3.891056 3 9 0 3.912787 9.708371 3.997465 4 8 0 3.114910 5.640127 4.848033 5 1 0 3.295251 5.419611 3.912545 6 7 0 5.250486 7.453951 0.932539 7 7 0 4.383788 6.031094 2.448305 8 7 0 4.972021 7.081509 3.069405 9 7 0 2.056602 7.510310 8.469266 10 7 0 -0.504657 9.396291 15.391859 11 6 0 4.574650 6.304241 1.169904 12 6 0 5.477678 7.916547 2.150270 13 6 0 4.954543 7.172629 4.519297 14 6 0 3.552141 6.930091 5.046568 15 6 0 2.440561 8.033164 4.940797 16 6 0 1.079876 7.561369 4.598079 17 6 0 0.133640 8.438809 4.214322 18 6 0 0.374072 9.858609 4.381659 19 6 0 1.662505 10.257965 4.341417 20 6 0 2.679080 9.399441 4.452137 21 6 0 3.098870 7.552770 6.298602 22 6 0 2.318475 6.883472 7.359229 23 6 0 1.041623 5.476929 8.864636 24 6 0 1.332593 6.725908 9.338977 25 6 0 0.939184 7.282747 10.647944 26 6 0 0.403048 6.470692 11.655016 27 6 0 0.027873 7.009354 12.875140 28 6 0 0.191197 8.379812 13.107589 29 6 0 0.732435 9.200519 12.112274 30 6 0 1.102098 8.651017 10.894669 31 6 0 -0.193645 8.942258 14.370998 32 1 0 4.213490 5.650051 0.389893 33 1 0 5.989179 8.831471 2.408606 34 1 0 0.850605 6.506690 4.674735 35 1 0 -0.454820 10.488581 4.698971 36 1 0 3.738316 8.328395 6.707346 37 1 0 0.478347 4.686866 9.339059 38 1 0 0.285169 5.404502 11.496204 39 1 0 -0.385060 6.373639 13.649966 40 1 0 0.859530 10.261554 12.294712 41 1 0 1.521827 9.280139 10.118989 42 1 0 5.338651 8.148596 4.802713 43 1 0 5.601559 6.395950 4.935101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201012 0.000000 3 F 5.966648 5.290480 0.000000 4 O 2.854463 4.936052 4.232101 0.000000 5 H 3.745009 5.108985 4.333823 0.977900 0.000000 6 N 7.611933 7.029602 4.033065 4.814741 4.103890 7 N 5.595903 6.010719 4.017972 2.742553 1.924272 8 N 5.649563 6.200019 2.980550 2.947873 2.506860 9 N 2.566346 5.584962 5.317320 4.210811 5.164201 10 N 9.356017 11.597877 12.224706 11.763601 12.729020 11 C 6.848339 6.524458 4.474513 4.012545 3.153016 12 C 6.916858 6.805748 3.011918 4.247668 3.755435 13 C 4.689754 6.146921 2.790619 2.416791 2.488869 14 C 3.361557 4.917207 2.991575 1.376442 1.906187 15 C 3.715059 3.693701 2.421496 2.487967 2.935721 16 C 3.599906 2.338396 3.604960 2.809806 3.156734 17 C 4.695706 1.342226 3.992589 4.137895 4.382055 18 C 5.603893 2.405558 3.562678 5.052255 5.334609 19 C 5.807721 3.582650 2.341821 4.867295 5.124399 20 C 5.119108 4.061770 1.350628 3.805144 4.063235 21 C 2.869023 4.863584 3.256426 2.400543 3.206586 22 C 1.742667 5.001752 4.671545 2.913129 3.869962 23 C 1.714717 5.983919 7.059607 4.523081 5.441079 24 C 2.543111 6.105972 6.639596 4.952187 5.916469 25 C 3.989784 7.096803 7.678206 6.408662 7.374817 26 C 4.706868 8.059112 9.024352 7.374216 8.331595 27 C 6.082050 9.111228 10.059342 8.708561 9.671150 28 C 6.767723 9.313503 9.930240 9.180100 10.146269 29 C 6.299608 8.505092 8.730560 8.433372 9.386098 30 C 4.982864 7.368736 7.522593 7.048310 8.000122 31 C 8.198842 10.559252 11.183018 10.608368 11.574138 32 H 7.360150 6.791853 5.438286 4.591512 3.647649 33 H 7.421976 7.288339 2.757685 4.939321 4.599985 34 H 3.023046 2.592366 4.481786 2.430646 2.781900 35 H 6.223126 2.674102 4.491862 6.022681 6.354207 36 H 3.735017 5.607332 3.046018 3.327530 4.058108 37 H 2.446597 6.580425 8.095895 5.294288 6.157834 38 H 4.434276 8.161738 9.376246 7.229186 8.159210 39 H 6.779643 9.923099 11.079833 9.500624 10.453336 40 H 7.123281 8.914991 8.858482 9.049716 9.981877 41 H 4.918320 6.873622 6.585828 6.600801 7.521214 42 H 5.276679 6.504901 2.261507 3.352535 3.523526 43 H 4.703490 6.975533 3.834480 2.600437 2.705164 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185738 6.622374 6.151588 0.000000 10 N 15.683312 14.239278 13.681926 7.618351 0.000000 11 C 1.354596 1.321116 2.090491 7.815104 15.415062 12 C 1.322300 2.200080 1.340816 7.197118 14.605399 13 C 3.609925 2.432667 1.452858 4.910636 12.367706 14 C 4.481522 2.872420 2.438885 3.779967 11.382654 15 C 4.929229 3.741247 3.288776 3.587603 10.943360 16 C 5.553531 4.228368 4.209026 3.992829 11.062702 17 C 6.158096 5.194195 5.153933 4.760718 11.236615 18 C 6.438805 5.870736 5.529505 5.005391 11.054882 19 C 5.688282 5.371749 4.760335 4.974339 11.293863 20 C 4.773325 4.274006 3.541516 4.482590 11.393582 21 C 5.782200 4.334892 3.762777 2.408300 9.953458 22 C 7.086922 5.395297 5.048080 1.301417 8.877358 23 C 9.194635 7.255789 7.183830 2.306760 7.768978 24 C 9.303124 7.567953 7.258059 1.376907 6.866136 25 C 10.630415 8.981425 8.587114 2.459075 5.390406 26 C 11.808300 10.040073 9.744810 3.736851 4.831879 27 C 13.042203 11.342392 10.981905 4.876313 3.509264 28 C 13.216862 11.692502 11.194061 5.074427 2.595252 29 C 12.183995 10.806013 10.209690 4.228680 3.510613 30 C 10.857537 9.432632 8.869860 2.845149 4.833406 31 C 14.575520 13.098792 12.564732 6.476460 1.159755 32 H 2.150321 2.100299 3.131170 8.566737 16.166453 33 H 2.149884 3.228152 2.129233 7.344536 14.527690 34 H 5.853228 4.203160 4.460221 4.106111 11.182276 35 H 7.479672 6.953187 6.611674 5.421481 10.748648 36 H 6.033216 4.881972 4.038733 2.569394 9.724402 37 H 10.054832 8.033797 8.076879 3.349518 7.731842 38 H 11.850976 9.952676 9.787230 4.090814 5.633324 39 H 13.952039 12.179345 11.880558 5.838955 3.490690 40 H 12.500484 11.281352 10.589219 4.861724 3.493137 41 H 10.081107 8.808320 8.150733 2.477875 5.650070 42 H 3.933007 3.307387 2.068199 4.962143 12.158578 43 H 4.154891 2.792891 2.084977 5.128239 12.475244 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480927 2.537593 0.000000 14 C 4.057799 3.615153 1.517752 0.000000 15 C 4.665099 4.126103 2.690408 1.569576 0.000000 16 C 5.054325 5.045650 3.894916 2.590703 1.480374 17 C 5.792014 5.752549 4.993729 3.828186 2.452385 18 C 6.371323 5.898940 5.311699 4.372464 2.813406 19 C 5.845599 4.983866 4.515358 3.891363 2.431947 20 C 4.893517 3.915319 3.184484 2.685754 1.470507 21 C 5.480902 4.795802 2.598837 1.469956 1.583598 22 C 6.613137 6.179083 3.885573 2.621546 2.680580 23 C 8.507387 8.409105 6.088376 4.795000 4.887523 24 C 8.799005 8.383130 6.045444 4.836616 4.720222 25 C 10.198398 9.654538 7.327725 6.190907 5.948847 26 C 11.285723 10.871181 8.492780 7.334809 7.188429 27 C 12.577079 12.064254 9.701487 8.585644 8.356019 28 C 12.885301 12.174742 9.894721 8.853118 8.477988 29 C 11.953514 11.108890 8.921425 7.939130 7.463946 30 C 10.589477 9.805594 7.594230 6.569976 6.133663 31 C 14.281619 13.511557 11.255729 10.248157 9.833320 32 H 1.080193 3.135937 4.463113 4.874475 5.434449 33 H 3.149947 1.079563 2.877020 4.063649 4.431926 34 H 5.117942 5.456228 4.160522 2.759678 2.220106 35 H 7.433612 6.950236 6.347364 5.370233 3.804047 36 H 5.954823 4.895094 2.757274 2.179013 2.211792 37 H 9.280662 9.332890 7.031746 5.736353 5.864529 38 H 11.217916 10.982669 8.579426 7.389068 7.384371 39 H 13.429649 12.999818 10.607491 9.477850 9.305256 40 H 12.378360 11.390174 9.314917 8.419287 7.845091 41 H 9.912710 9.000479 6.897948 5.947634 5.404876 42 H 4.145195 2.666201 1.086451 2.176199 2.903674 43 H 3.903801 3.175350 1.093047 2.120813 3.559833 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412946 1.449704 0.000000 19 C 2.770733 2.379687 1.349505 0.000000 20 C 2.440750 2.731050 2.351353 1.335195 0.000000 21 C 2.639732 3.731203 4.051677 3.634804 2.644967 22 C 3.101228 4.133160 4.636600 4.574351 3.861517 23 C 4.748670 5.587717 6.304112 6.610848 6.126787 24 C 4.820578 5.534763 5.942018 6.128611 5.730795 25 C 6.057911 6.586112 6.798584 7.010520 6.774633 26 C 7.172728 7.701297 8.023749 8.331770 8.101812 27 C 8.361887 8.778626 8.965340 9.276309 9.148136 28 C 8.594844 8.893648 8.852239 9.085041 9.063446 29 C 7.698743 7.957160 7.766847 7.897432 7.906117 30 C 6.390217 6.753516 6.663903 6.770631 6.674821 31 C 9.951816 10.174411 10.047333 10.284399 10.336603 32 H 5.584040 6.248888 6.956097 6.584447 5.737087 33 H 5.523423 6.140206 6.039650 4.948813 3.931331 34 H 1.082030 2.111658 3.398284 3.852577 3.429414 35 H 3.306666 2.186947 1.088400 2.159651 3.326932 36 H 3.479171 4.384181 4.366750 3.691863 2.712026 37 H 5.576871 6.360725 7.164748 7.577321 7.136778 38 H 7.271022 7.890233 8.394267 8.754663 8.444479 39 H 9.246264 9.672918 9.930902 10.292210 10.156007 40 H 8.159516 8.315168 7.938164 7.993728 8.096912 41 H 5.799132 6.123723 5.879535 5.861422 5.785039 42 H 4.303937 5.246196 5.267682 4.263366 2.959871 43 H 4.681602 5.881405 6.294674 5.548312 4.218423 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612107 2.217249 1.367337 0.000000 25 C 4.863531 3.588525 2.540012 1.475885 0.000000 26 C 6.093400 4.721550 3.030109 2.508630 1.400382 27 C 7.278542 5.973942 4.411366 3.779826 2.421907 28 C 7.449890 6.309357 5.210816 4.270904 2.795154 29 C 6.489521 5.520477 4.950542 3.764979 2.421746 30 C 5.130018 4.135592 3.768226 2.485830 1.399849 31 C 8.828075 7.727500 6.622266 5.706386 4.230651 32 H 6.306786 7.326940 9.050524 9.462723 10.891023 33 H 5.012088 6.463546 8.798386 8.610878 9.787118 34 H 2.964105 3.082712 4.318816 4.694201 6.024063 35 H 4.879192 5.269245 6.686461 6.235560 6.900065 36 H 1.085153 2.128074 4.478495 3.909086 4.945385 37 H 4.932031 3.482941 1.080072 2.210753 2.943493 38 H 6.288644 4.841100 2.739090 2.738036 2.162194 39 H 8.220138 6.866033 5.073351 4.653929 3.404737 40 H 6.950216 6.156212 5.889925 4.632597 3.404626 41 H 4.479534 3.740980 4.033411 2.677372 2.146821 42 H 2.758498 4.154248 6.488566 6.216932 7.366936 43 H 3.075844 4.110074 6.089242 6.142236 7.427026 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399594 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920399 13.238145 13.615073 12.733333 11.359440 33 H 11.057768 12.182184 12.177389 11.042224 9.794355 34 H 6.994707 8.256888 8.663511 7.911236 6.583993 35 H 8.078733 8.898749 8.693048 7.617462 6.647353 36 H 6.249361 7.317714 7.317637 6.245732 4.958569 37 H 2.924272 4.254497 5.284139 5.303616 4.303891 38 H 1.084380 2.131482 3.384946 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406544 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609855 9.729662 9.773470 8.703646 7.437254 43 H 8.496315 9.720414 9.999864 9.115140 7.800444 31 32 33 34 35 31 C 0.000000 32 H 15.024405 0.000000 33 H 13.466194 4.165298 0.000000 34 H 10.051864 5.513864 6.078230 0.000000 35 H 9.798338 7.985778 7.036825 4.190486 0.000000 36 H 8.635317 6.878192 4.878384 3.973536 5.126632 37 H 6.624224 9.745080 9.776410 5.020583 7.487396 38 H 4.583604 11.783129 11.263404 6.933035 8.520435 39 H 2.674758 14.053461 13.154468 9.060869 9.851798 40 H 2.675945 13.199990 11.229137 8.494889 7.711961 41 H 4.597454 10.727436 8.922361 6.146744 5.894409 42 H 11.080987 5.194390 2.573179 4.780668 6.249048 43 H 11.362403 4.810615 3.530607 4.759371 7.313351 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588364 2.281577 0.000000 39 H 8.308025 4.708991 2.455020 0.000000 40 H 6.575954 6.321260 4.955649 4.301348 0.000000 41 H 4.178271 4.774442 4.294951 4.954973 2.477011 42 H 2.494199 7.495637 8.824430 10.685749 8.980934 43 H 3.216654 6.968724 8.502649 10.573030 9.570454 41 42 43 41 H 0.000000 42 H 6.641636 0.000000 43 H 7.199684 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248771 0.0642521 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8933188046 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8592016665 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000012 -0.000009 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1481. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1805 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1481. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2254 2163. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001508 -0.000000263 0.000000087 2 9 -0.000000199 -0.000002287 -0.000000110 3 9 -0.000001242 0.000001097 -0.000000037 4 8 0.000001284 0.000000573 0.000000112 5 1 0.000001557 0.000000559 0.000000115 6 7 0.000000165 0.000001811 0.000000063 7 7 0.000001410 0.000001165 0.000000129 8 7 0.000000399 0.000001762 0.000000170 9 7 0.000000041 -0.000000026 0.000000019 10 7 -0.000001469 -0.000001353 -0.000000074 11 6 0.000001052 0.000001298 0.000000095 12 6 -0.000000102 0.000002012 0.000000152 13 6 0.000000300 0.000001684 0.000000122 14 6 0.000000534 0.000001077 0.000000008 15 6 -0.000000338 -0.000000203 -0.000000084 16 6 0.000000102 -0.000000715 -0.000000099 17 6 -0.000000349 -0.000001358 -0.000000137 18 6 -0.000001563 -0.000001371 -0.000000065 19 6 -0.000001742 -0.000000298 -0.000000039 20 6 -0.000001050 0.000000149 -0.000000107 21 6 0.000000025 0.000000524 0.000000104 22 6 0.000000482 0.000000112 0.000000011 23 6 0.000001310 -0.000000673 0.000000013 24 6 0.000000496 -0.000000400 0.000000010 25 6 0.000000094 -0.000000619 -0.000000023 26 6 0.000000602 -0.000000970 0.000000032 27 6 0.000000260 -0.000000947 0.000000055 28 6 -0.000000745 -0.000001000 -0.000000008 29 6 -0.000001367 -0.000000809 0.000000028 30 6 -0.000000873 -0.000000515 -0.000000067 31 6 -0.000001044 -0.000001405 -0.000000484 32 1 0.000001530 0.000001046 0.000000149 33 1 -0.000000731 0.000002368 0.000000076 34 1 0.000000796 -0.000000946 -0.000000024 35 1 -0.000001750 -0.000001850 -0.000000158 36 1 -0.000000455 0.000001036 0.000000026 37 1 0.000001797 -0.000001027 0.000000069 38 1 0.000001334 -0.000001071 0.000000040 39 1 0.000000654 -0.000001400 -0.000000044 40 1 -0.000001983 -0.000000656 -0.000000202 41 1 -0.000001271 -0.000000272 -0.000000136 42 1 -0.000000318 0.000001977 0.000000080 43 1 0.000000861 0.000002186 0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002368 RMS 0.000000923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000354 RMS 0.000000097 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= 1.14D-11 DEPred=-5.52D-12 R=-2.06D+00 Trust test=-2.06D+00 RLast= 5.07D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-2.21319492D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99651171D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005525 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 0.00000 -0.00000 -0.00000 3.29316 R2 3.24034 0.00000 0.00000 0.00000 0.00000 3.24035 R3 2.53644 0.00000 0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 0.00000 0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 0.00000 0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 -0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 -0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 -0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 -0.00000 0.00000 0.00000 0.00000 2.45932 R14 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 0.00000 0.00000 0.00000 0.00000 2.19162 R16 2.04127 0.00000 0.00000 0.00000 0.00000 2.04127 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 -0.00000 0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 -0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 -0.00000 0.00000 -0.00001 -0.00001 2.96606 R22 2.77781 0.00000 0.00000 0.00000 0.00000 2.77782 R23 2.79750 -0.00000 0.00000 0.00000 0.00000 2.79750 R24 2.77886 0.00000 0.00000 0.00000 0.00000 2.77886 R25 2.99257 -0.00000 0.00000 0.00000 0.00000 2.99257 R26 2.54414 -0.00000 0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 -0.00000 0.00000 0.00000 0.00000 2.04474 R28 2.73954 -0.00000 0.00000 0.00000 0.00000 2.73954 R29 2.55019 -0.00000 0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 0.00000 0.00000 -0.00000 -0.00000 2.52315 R32 2.79137 -0.00000 0.00000 -0.00000 -0.00000 2.79136 R33 2.05064 0.00000 0.00000 0.00000 0.00000 2.05064 R34 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R36 2.78902 0.00000 0.00000 -0.00000 -0.00000 2.78902 R37 2.64634 0.00000 0.00000 -0.00000 -0.00000 2.64634 R38 2.64533 -0.00000 0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R41 2.64485 -0.00000 0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R44 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.55370 0.00000 0.00000 0.00000 0.00000 1.55370 A2 1.86579 0.00000 0.00000 0.00001 0.00001 1.86580 A3 1.79392 0.00000 0.00000 0.00000 0.00000 1.79392 A4 1.79324 0.00000 0.00000 -0.00000 -0.00000 1.79324 A5 1.90961 -0.00000 0.00000 -0.00000 -0.00000 1.90961 A6 2.09550 -0.00000 0.00000 -0.00000 -0.00000 2.09550 A7 2.27783 0.00000 0.00000 0.00000 0.00000 2.27783 A8 1.94999 0.00000 0.00000 -0.00000 -0.00000 1.94999 A9 2.00108 -0.00000 0.00000 0.00000 0.00000 2.00108 A10 2.15832 0.00000 0.00000 -0.00000 -0.00000 2.15832 A11 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A12 1.92690 -0.00000 0.00000 -0.00000 -0.00000 1.92690 A13 2.21214 0.00000 0.00000 -0.00000 -0.00000 2.21214 A14 2.14415 -0.00000 0.00000 0.00000 0.00000 2.14415 A15 1.92601 0.00000 0.00000 0.00000 0.00000 1.92601 A16 1.88853 0.00000 0.00000 0.00000 0.00000 1.88853 A17 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A18 1.96016 -0.00000 0.00000 -0.00000 -0.00000 1.96016 A19 1.87680 0.00000 0.00000 0.00000 0.00000 1.87680 A20 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A21 1.97487 0.00000 0.00000 0.00000 0.00000 1.97487 A22 2.00860 0.00000 0.00000 -0.00000 -0.00000 2.00860 A23 2.00633 0.00000 0.00000 -0.00000 -0.00000 2.00633 A24 2.11608 -0.00000 0.00000 -0.00000 -0.00000 2.11608 A25 2.10962 -0.00000 0.00000 -0.00000 -0.00000 2.10962 A26 2.02926 0.00000 0.00000 0.00001 0.00001 2.02926 A27 2.16578 -0.00000 0.00000 0.00001 0.00001 2.16578 A28 1.94794 0.00000 0.00000 -0.00000 -0.00000 1.94794 A29 2.07592 0.00000 0.00000 -0.00000 -0.00000 2.07591 A30 2.09365 -0.00000 0.00000 -0.00001 -0.00001 2.09364 A31 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A32 2.08174 0.00000 0.00000 -0.00000 -0.00000 2.08174 A33 2.10196 0.00000 0.00000 0.00000 0.00000 2.10196 A34 2.10946 -0.00000 0.00000 0.00000 0.00000 2.10946 A35 2.07600 -0.00000 0.00000 0.00000 0.00000 2.07600 A36 2.08154 0.00000 0.00000 -0.00000 -0.00000 2.08154 A37 2.03166 0.00000 0.00000 -0.00000 -0.00000 2.03166 A38 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 A39 2.17064 -0.00000 0.00000 0.00000 0.00000 2.17064 A40 2.13431 -0.00000 0.00000 0.00000 0.00000 2.13431 A41 2.06297 0.00000 0.00000 0.00000 0.00000 2.06298 A42 2.11820 -0.00000 0.00000 0.00000 0.00000 2.11820 A43 2.09610 -0.00000 0.00000 -0.00000 -0.00000 2.09610 A44 2.19267 0.00000 0.00000 0.00000 0.00000 2.19267 A45 2.02851 -0.00000 0.00000 0.00000 0.00000 2.02851 A46 2.13351 0.00000 0.00000 -0.00000 -0.00000 2.13351 A47 1.92954 -0.00000 0.00000 -0.00000 -0.00000 1.92954 A48 1.94413 -0.00000 0.00000 0.00000 0.00000 1.94413 A49 1.99225 -0.00000 0.00000 0.00000 0.00000 1.99225 A50 2.19586 0.00000 0.00000 0.00000 0.00000 2.19586 A51 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A52 1.93209 -0.00000 0.00000 -0.00000 -0.00000 1.93209 A53 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A54 2.24820 0.00000 0.00000 -0.00000 -0.00000 2.24820 A55 1.99670 -0.00000 0.00000 0.00000 0.00000 1.99670 A56 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A57 2.20879 0.00000 0.00000 -0.00000 -0.00000 2.20879 A58 2.11891 0.00000 0.00000 -0.00000 -0.00000 2.11891 A59 2.08757 -0.00000 0.00000 -0.00000 -0.00000 2.08757 A60 2.07671 -0.00000 0.00000 0.00000 0.00000 2.07671 A61 2.10775 -0.00000 0.00000 -0.00000 -0.00000 2.10775 A62 2.10186 0.00000 0.00000 -0.00000 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-0.00002 -2.58471 D41 2.44944 0.00000 0.00000 0.00001 0.00001 2.44945 D42 -0.10030 -0.00000 0.00000 -0.00001 -0.00001 -0.10031 D43 0.07800 0.00000 0.00000 -0.00001 -0.00001 0.07799 D44 2.67106 0.00000 0.00000 0.00000 0.00000 2.67106 D45 -2.39296 -0.00000 0.00000 -0.00000 -0.00000 -2.39296 D46 0.20010 -0.00000 0.00000 0.00000 0.00000 0.20011 D47 -2.89968 -0.00000 0.00000 -0.00004 -0.00004 -2.89972 D48 0.25884 -0.00000 0.00000 -0.00004 -0.00004 0.25881 D49 -0.27818 -0.00000 0.00000 -0.00002 -0.00002 -0.27819 D50 2.88035 0.00000 0.00000 -0.00001 -0.00001 2.88033 D51 2.27673 -0.00000 0.00000 -0.00004 -0.00004 2.27669 D52 -0.84793 -0.00000 0.00000 -0.00004 -0.00004 -0.84797 D53 0.06502 0.00000 0.00000 0.00004 0.00004 0.06506 D54 3.09160 0.00000 0.00000 0.00004 0.00004 3.09164 D55 -2.50838 -0.00000 0.00000 0.00002 0.00002 -2.50837 D56 0.51820 0.00000 0.00000 0.00002 0.00002 0.51822 D57 1.22660 -0.00000 0.00000 0.00004 0.00004 1.22664 D58 -2.03001 0.00000 0.00000 0.00004 0.00004 -2.02997 D59 -0.22249 -0.00000 0.00000 0.00001 0.00001 -0.22248 D60 -2.56454 0.00000 0.00000 0.00001 0.00001 -2.56452 D61 2.28301 -0.00000 0.00000 -0.00002 -0.00002 2.28299 D62 -0.05904 0.00000 0.00000 -0.00001 -0.00001 -0.05906 D63 3.13257 0.00000 0.00000 0.00001 0.00001 3.13257 D64 -0.20337 -0.00000 0.00000 0.00001 0.00001 -0.20336 D65 -0.02615 -0.00000 0.00000 0.00000 0.00000 -0.02615 D66 2.92110 -0.00000 0.00000 0.00000 0.00000 2.92110 D67 -2.83580 0.00000 0.00000 0.00001 0.00001 -2.83580 D68 0.48865 0.00000 0.00000 0.00001 0.00001 0.48866 D69 0.49638 0.00000 0.00000 0.00001 0.00001 0.49639 D70 -2.46235 0.00000 0.00000 0.00001 0.00001 -2.46234 D71 -0.26150 -0.00000 0.00000 -0.00000 -0.00000 -0.26150 D72 2.68490 -0.00000 0.00000 -0.00000 -0.00000 2.68490 D73 2.76702 0.00000 0.00000 -0.00001 -0.00001 2.76701 D74 -0.25585 -0.00000 0.00000 -0.00001 -0.00001 -0.25585 D75 -0.07124 0.00000 0.00000 0.00002 0.00002 -0.07122 D76 3.05465 0.00000 0.00000 0.00002 0.00002 3.05467 D77 1.26042 0.00000 0.00000 0.00001 0.00001 1.26044 D78 -1.89687 0.00000 0.00000 0.00002 0.00002 -1.89685 D79 -2.68650 0.00000 0.00000 0.00001 0.00001 -2.68649 D80 0.43940 0.00000 0.00000 0.00001 0.00001 0.43941 D81 0.00837 -0.00000 0.00000 0.00000 0.00000 0.00837 D82 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D83 -3.12118 0.00000 0.00000 0.00001 0.00001 -3.12118 D84 0.01010 0.00000 0.00000 0.00000 0.00000 0.01010 D85 -2.95287 0.00000 0.00000 0.00006 0.00006 -2.95281 D86 0.18925 0.00000 0.00000 0.00006 0.00006 0.18931 D87 0.19947 0.00000 0.00000 0.00006 0.00006 0.19953 D88 -2.94160 0.00000 0.00000 0.00006 0.00006 -2.94154 D89 -3.13219 -0.00000 0.00000 -0.00000 -0.00000 -3.13219 D90 0.02199 0.00000 0.00000 0.00000 0.00000 0.02199 D91 0.00888 -0.00000 0.00000 -0.00000 -0.00000 0.00888 D92 -3.12012 0.00000 0.00000 0.00000 0.00000 -3.12012 D93 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D94 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D95 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D96 3.13567 0.00000 0.00000 -0.00000 -0.00000 3.13567 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14008 D99 3.12443 -0.00000 0.00000 -0.00000 -0.00000 3.12443 D100 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D101 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.13954 -0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D104 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D105 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00091 0.00000 0.00000 0.00000 0.00000 0.00092 D110 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D111 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 0.00000 0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000322 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-9.932678D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695340 5.257295 7.294698 2 9 0 -1.100832 8.022734 3.891143 3 9 0 3.912791 9.708382 3.997456 4 8 0 3.114898 5.640128 4.848009 5 1 0 3.295266 5.419599 3.912529 6 7 0 5.250469 7.453921 0.932521 7 7 0 4.383845 6.031036 2.448303 8 7 0 4.972027 7.081487 3.069391 9 7 0 2.056607 7.510301 8.469254 10 7 0 -0.504681 9.396301 15.391831 11 6 0 4.574691 6.304179 1.169898 12 6 0 5.477641 7.916541 2.150246 13 6 0 4.954545 7.172619 4.519282 14 6 0 3.552141 6.930087 5.046552 15 6 0 2.440573 8.033169 4.940796 16 6 0 1.079877 7.561397 4.598091 17 6 0 0.133639 8.438860 4.214393 18 6 0 0.374091 9.858652 4.381777 19 6 0 1.662527 10.257994 4.341508 20 6 0 2.679096 9.399455 4.452164 21 6 0 3.098884 7.552756 6.298596 22 6 0 2.318483 6.883461 7.359219 23 6 0 1.041618 5.476924 8.864623 24 6 0 1.332591 6.725903 9.338963 25 6 0 0.939177 7.282745 10.647927 26 6 0 0.403095 6.470682 11.655021 27 6 0 0.027915 7.009347 12.875142 28 6 0 0.191179 8.379816 13.107565 29 6 0 0.732362 9.200531 12.112228 30 6 0 1.102031 8.651026 10.894626 31 6 0 -0.193666 8.942265 14.370971 32 1 0 4.213564 5.649963 0.389895 33 1 0 5.989096 8.831493 2.408572 34 1 0 0.850599 6.506716 4.674713 35 1 0 -0.454783 10.488621 4.699142 36 1 0 3.738338 8.328372 6.707344 37 1 0 0.478333 4.686866 9.339043 38 1 0 0.285266 5.404483 11.496228 39 1 0 -0.384974 6.373626 13.649986 40 1 0 0.859410 10.261575 12.294646 41 1 0 1.521719 9.280155 10.118929 42 1 0 5.338650 8.148589 4.802690 43 1 0 5.601562 6.395945 4.935092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201002 0.000000 3 F 5.966662 5.290474 0.000000 4 O 2.854469 4.936069 4.232110 0.000000 5 H 3.745019 5.109054 4.333844 0.977900 0.000000 6 N 7.611925 7.029652 4.033089 4.814723 4.103868 7 N 5.595916 6.010851 4.018039 2.742558 1.924271 8 N 5.649564 6.200067 2.980581 2.947868 2.506847 9 N 2.566346 5.584900 5.317326 4.210813 5.164209 10 N 9.356016 11.597754 12.224697 11.763603 12.729026 11 C 6.848343 6.524582 4.474571 4.012538 3.153004 12 C 6.916847 6.805755 3.011915 4.247651 3.755412 13 C 4.689756 6.146937 2.790635 2.416793 2.488862 14 C 3.361562 4.917215 2.991587 1.376442 1.906191 15 C 3.715064 3.693701 2.421498 2.487964 2.935741 16 C 3.599913 2.338396 3.604956 2.809812 3.156777 17 C 4.695695 1.342226 3.992585 4.137907 4.382116 18 C 5.603864 2.405559 3.562678 5.052260 5.334664 19 C 5.807702 3.582648 2.341822 4.867300 5.124443 20 C 5.119108 4.061768 1.350629 3.805148 4.063265 21 C 2.869023 4.863571 3.256441 2.400542 3.206592 22 C 1.742666 5.001720 4.671557 2.913131 3.869970 23 C 1.714717 5.983873 7.059616 4.523086 5.441088 24 C 2.543111 6.105903 6.639601 4.952190 5.916477 25 C 3.989784 7.096714 7.678206 6.408666 7.374825 26 C 4.706870 8.059060 9.024353 7.374219 8.331602 27 C 6.082051 9.111161 10.059341 8.708564 9.671158 28 C 6.767722 9.313390 9.930235 9.180103 10.146276 29 C 6.299606 8.504942 8.730553 8.433375 9.386105 30 C 4.982862 7.368591 7.522587 7.048313 8.000130 31 C 8.198841 10.559133 11.183011 10.608370 11.574145 32 H 7.360159 6.792024 5.438357 4.591508 3.647642 33 H 7.421958 7.288291 2.757632 4.939300 4.599960 34 H 3.023072 2.592368 4.481780 2.430649 2.781931 35 H 6.223079 2.674106 4.491863 6.022679 6.354258 36 H 3.735015 5.607313 3.046038 3.327530 4.058110 37 H 2.446598 6.580379 8.095904 5.294296 6.157845 38 H 4.434279 8.161729 9.376249 7.229188 8.159216 39 H 6.779645 9.923055 11.079833 9.500627 10.453344 40 H 7.123278 8.914809 8.858472 9.049719 9.981884 41 H 4.918316 6.873442 6.585820 6.600804 7.521220 42 H 5.276684 6.504897 2.261511 3.352537 3.523520 43 H 4.703492 6.975554 3.834494 2.600450 2.705159 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354679 0.000000 9 N 8.185737 6.622395 6.151592 0.000000 10 N 15.683311 14.239298 13.681930 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815118 15.415077 12 C 1.322301 2.200081 1.340816 7.197108 14.605391 13 C 3.609925 2.432665 1.452857 4.910637 12.367709 14 C 4.481515 2.872442 2.438886 3.779968 11.382654 15 C 4.929230 3.741305 3.288786 3.587595 10.943344 16 C 5.553539 4.228452 4.209046 3.992809 11.062663 17 C 6.158144 5.194318 5.153978 4.760659 11.236515 18 C 6.438878 5.870868 5.529558 5.005305 11.054741 19 C 5.688351 5.371868 4.760385 4.974274 11.293757 20 C 4.773359 4.274094 3.541549 4.482567 11.393540 21 C 5.782201 4.334918 3.762781 2.408298 9.953455 22 C 7.086919 5.395317 5.048083 1.301417 8.877357 23 C 9.194628 7.255804 7.183833 2.306760 7.768977 24 C 9.303120 7.567971 7.258062 1.376907 6.866135 25 C 10.630412 8.981445 8.587118 2.459074 5.390405 26 C 11.808294 10.040085 9.744807 3.736846 4.831879 27 C 13.042197 11.342407 10.981903 4.876309 3.509264 28 C 13.216860 11.692523 11.194065 5.074426 2.595252 29 C 12.183997 10.806039 10.209701 4.228683 3.510612 30 C 10.857538 9.432658 8.869872 2.845153 4.833405 31 C 14.575518 13.098813 12.564737 6.476459 1.159755 32 H 2.150321 2.100299 3.131170 8.566760 16.166477 33 H 2.149884 3.228152 2.129233 7.344515 14.527669 34 H 5.853208 4.203213 4.460222 4.106115 11.182267 35 H 7.479755 6.953320 6.611725 5.421366 10.748454 36 H 6.033223 4.881993 4.038739 2.569395 9.724403 37 H 10.054824 8.033811 8.076882 3.349518 7.731840 38 H 11.850964 9.952681 9.787219 4.090805 5.633325 39 H 13.952031 12.179356 11.880552 5.838949 3.490690 40 H 12.500489 11.281382 10.589236 4.861729 3.493136 41 H 10.081111 8.808351 8.150751 2.477885 5.650069 42 H 3.933008 3.307389 2.068199 4.962148 12.158586 43 H 4.154895 2.792868 2.084975 5.128236 12.475245 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537594 0.000000 14 C 4.057809 3.615139 1.517752 0.000000 15 C 4.665140 4.126082 2.690404 1.569572 0.000000 16 C 5.054387 5.045632 3.894921 2.590707 1.480375 17 C 5.792128 5.752554 4.993742 3.828190 2.452385 18 C 6.371458 5.898961 5.311707 4.372461 2.813403 19 C 5.845721 4.983886 4.515365 3.891362 2.431944 20 C 4.893596 3.915318 3.184489 2.685756 1.470508 21 C 5.480920 4.795793 2.598834 1.469957 1.583601 22 C 6.613149 6.179072 3.885573 2.621548 2.680579 23 C 8.507393 8.409096 6.088380 4.795005 4.887523 24 C 8.799016 8.383120 6.045447 4.836619 4.720216 25 C 10.198411 9.654529 7.327728 6.190908 5.948837 26 C 11.285731 10.871167 8.492772 7.334807 7.188428 27 C 12.577089 12.064241 9.701481 8.585643 8.356014 28 C 12.885315 12.174734 9.894725 8.853118 8.477974 29 C 11.953532 11.108888 8.921440 7.939134 7.463923 30 C 10.589494 9.805591 7.594246 6.569980 6.133640 31 C 14.281634 13.511549 11.255733 10.248157 9.833305 32 H 1.080193 3.135937 4.463112 4.874490 5.434507 33 H 3.149947 1.079563 2.877023 4.063624 4.431873 34 H 5.117969 5.456194 4.160523 2.759680 2.220106 35 H 7.433755 6.950260 6.347365 5.370223 3.804041 36 H 5.954842 4.895091 2.757270 2.179013 2.211793 37 H 9.280667 9.332882 7.031752 5.736359 5.864529 38 H 11.217919 10.982649 8.579408 7.389063 7.384377 39 H 13.429657 12.999802 10.607479 9.477848 9.305256 40 H 12.378381 11.390176 9.314938 8.419292 7.845061 41 H 9.912730 9.000481 6.897974 5.947641 5.404843 42 H 4.145197 2.666201 1.086451 2.176197 2.903661 43 H 3.903789 3.175364 1.093047 2.120815 3.559829 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770731 2.379686 1.349504 0.000000 20 C 2.440749 2.731049 2.351353 1.335195 0.000000 21 C 2.639732 3.731188 4.051647 3.634781 2.644963 22 C 3.101221 4.133127 4.636548 4.574312 3.861507 23 C 4.748662 5.587677 6.304049 6.610804 6.126775 24 C 4.820558 5.534702 5.941930 6.128547 5.730773 25 C 6.057884 6.586035 6.798474 7.010440 6.774603 26 C 7.172723 7.701252 8.023668 8.331709 8.101792 27 C 8.361875 8.778568 8.965245 9.276237 9.148111 28 C 8.594809 8.893554 8.852106 9.084942 9.063407 29 C 7.698687 7.957035 7.766682 7.897311 7.906068 30 C 6.390160 6.753393 6.663742 6.770514 6.674773 31 C 9.951779 10.174313 10.047195 10.284296 10.336562 32 H 5.584129 6.249042 6.956273 6.584602 5.737188 33 H 5.523366 6.140157 6.039609 4.948773 3.931279 34 H 1.082030 2.111660 3.398285 3.852575 3.429412 35 H 3.306665 2.186948 1.088400 2.159651 3.326932 36 H 3.479169 4.384161 4.366712 3.691831 2.712019 37 H 5.576864 6.360685 7.164686 7.577278 7.136767 38 H 7.271037 7.890219 8.394220 8.754624 8.444469 39 H 9.246264 9.672878 9.930825 10.292150 10.155988 40 H 8.159445 8.315019 7.937971 7.993587 8.096853 41 H 5.799052 6.123569 5.879339 5.861279 5.784978 42 H 4.303930 5.246189 5.267669 4.263351 2.959859 43 H 4.681611 5.881419 6.294676 5.548311 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540011 1.475884 0.000000 26 C 6.093394 4.721547 3.030113 2.508630 1.400381 27 C 7.278537 5.973939 4.411369 3.779826 2.421907 28 C 7.449888 6.309356 5.210814 4.270903 2.795154 29 C 6.489523 5.520479 4.950538 3.764978 2.421746 30 C 5.130021 4.135595 3.768221 2.485830 1.399849 31 C 8.828073 7.727499 6.622265 5.706385 4.230650 32 H 6.306812 7.326959 9.050536 9.462741 10.891043 33 H 5.012064 6.463524 8.798368 8.610858 9.787098 34 H 2.964115 3.082725 4.318832 4.694208 6.024064 35 H 4.879150 5.269174 6.686371 6.235439 6.899914 36 H 1.085153 2.128074 4.478494 3.909085 4.945385 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288633 4.841094 2.739099 2.738034 2.162194 39 H 8.220131 6.866029 5.073356 4.653928 3.404737 40 H 6.950221 6.156216 5.889920 4.632596 3.404626 41 H 4.479542 3.740985 4.033404 2.677372 2.146821 42 H 2.758497 4.154251 6.488573 6.216938 7.366942 43 H 3.075833 4.110070 6.089245 6.142236 7.427027 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454822 3.721374 32 H 11.920416 13.238164 13.615095 12.733358 11.359463 33 H 11.057742 12.182159 12.177369 11.042209 9.794340 34 H 6.994731 8.256905 8.663506 7.911210 6.583966 35 H 8.078616 8.898613 8.692865 7.617239 6.647139 36 H 6.249349 7.317705 7.317637 6.245745 4.958584 37 H 2.924280 4.254503 5.284137 5.303609 4.303883 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156611 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609850 9.729659 9.773478 8.703667 7.437276 43 H 8.496299 9.720401 9.999865 9.115157 7.800463 31 32 33 34 35 31 C 0.000000 32 H 15.024428 0.000000 33 H 13.466174 4.165298 0.000000 34 H 10.051856 5.513912 6.078169 0.000000 35 H 9.798147 7.985968 7.036786 4.190487 0.000000 36 H 8.635318 6.878217 4.878369 3.973544 5.126579 37 H 6.624222 9.745089 9.776394 5.020599 7.487306 38 H 4.583604 11.783141 11.263373 6.933079 8.520359 39 H 2.674757 14.053478 13.154440 9.060899 9.851684 40 H 2.675944 13.200016 11.229127 8.494847 7.711702 41 H 4.597454 10.727462 8.922352 6.146694 5.894153 42 H 11.080995 5.194393 2.573178 4.780662 6.249027 43 H 11.362405 4.810597 3.530635 4.759381 7.313342 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588342 2.281600 0.000000 39 H 8.308009 4.709001 2.455022 0.000000 40 H 6.575976 6.321250 4.955649 4.301348 0.000000 41 H 4.178302 4.774430 4.294951 4.954973 2.477011 42 H 2.494198 7.495646 8.824412 10.685738 8.980964 43 H 3.216637 6.968731 8.502618 10.573008 9.570483 41 42 43 41 H 0.000000 42 H 6.641671 0.000000 43 H 7.199719 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248768 0.0642524 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8932546320 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8591374998 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000065 0.000046 -0.000027 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 2426 2013. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3271 344. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001495 -0.000000292 0.000000011 2 9 -0.000000218 -0.000002264 -0.000000186 3 9 -0.000001311 0.000000908 -0.000000024 4 8 0.000001562 0.000000576 0.000000059 5 1 0.000001465 0.000000701 0.000000178 6 7 0.000000436 0.000001776 0.000000084 7 7 0.000000979 0.000001421 0.000000235 8 7 0.000000548 0.000001548 0.000000070 9 7 0.000000041 0.000000031 -0.000000042 10 7 -0.000001476 -0.000001413 -0.000000141 11 6 0.000001050 0.000001336 0.000000132 12 6 -0.000000204 0.000002006 0.000000050 13 6 0.000000372 0.000001897 0.000000079 14 6 0.000000368 0.000000407 0.000000200 15 6 0.000000079 0.000000523 0.000000164 16 6 0.000000076 -0.000000942 0.000000019 17 6 -0.000000536 -0.000001577 -0.000000004 18 6 -0.000001259 -0.000001034 -0.000000292 19 6 -0.000001809 -0.000000645 -0.000000194 20 6 -0.000001133 0.000000236 0.000000088 21 6 0.000000088 0.000000749 -0.000000339 22 6 0.000000333 0.000000093 0.000000158 23 6 0.000001324 -0.000000663 0.000000097 24 6 0.000000478 -0.000000518 0.000000062 25 6 0.000000062 -0.000000700 -0.000000064 26 6 0.000000575 -0.000001002 0.000000015 27 6 0.000000156 -0.000001285 -0.000000092 28 6 -0.000000734 -0.000001019 -0.000000053 29 6 -0.000001159 -0.000000680 -0.000000198 30 6 -0.000000823 -0.000000446 -0.000000070 31 6 -0.000001114 -0.000001213 -0.000000123 32 1 0.000001464 0.000001097 0.000000163 33 1 -0.000000647 0.000002292 0.000000067 34 1 0.000000778 -0.000000921 0.000000014 35 1 -0.000001893 -0.000001850 -0.000000268 36 1 -0.000000532 0.000000997 0.000000041 37 1 0.000001866 -0.000000978 0.000000072 38 1 0.000001283 -0.000001012 0.000000031 39 1 0.000000566 -0.000001395 -0.000000038 40 1 -0.000001911 -0.000000630 -0.000000144 41 1 -0.000001203 -0.000000308 -0.000000060 42 1 -0.000000256 0.000002004 0.000000057 43 1 0.000000774 0.000002193 0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002292 RMS 0.000000920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000076 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= 1.05D-11 DEPred=-9.93D-11 R=-1.05D-01 Trust test=-1.05D-01 RLast= 2.34D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-1.16436342D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56595 0.43405 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002806 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 -0.00000 0.00000 3.29316 R2 3.24035 -0.00000 -0.00000 0.00000 -0.00000 3.24035 R3 2.53644 0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 -0.00000 -0.00000 0.00000 0.00000 2.55232 R5 1.84796 -0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 -0.00000 -0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 0.00000 0.00000 -0.00000 0.00000 2.55982 R8 2.49879 -0.00000 -0.00000 0.00000 -0.00000 2.49879 R9 2.55997 -0.00000 -0.00000 0.00000 -0.00000 2.55997 R10 2.49655 0.00000 -0.00000 0.00000 0.00000 2.49655 R11 2.53378 0.00000 -0.00000 0.00000 -0.00000 2.53378 R12 2.74550 -0.00000 0.00000 -0.00000 0.00000 2.74550 R13 2.45932 0.00000 -0.00000 0.00000 -0.00000 2.45932 R14 2.60198 0.00000 0.00000 -0.00000 0.00000 2.60198 R15 2.19162 0.00000 -0.00000 0.00000 0.00000 2.19162 R16 2.04127 -0.00000 -0.00000 0.00000 -0.00000 2.04127 R17 2.04008 -0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86814 -0.00000 0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 0.00000 -0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R21 2.96606 -0.00000 0.00000 0.00000 0.00000 2.96607 R22 2.77782 -0.00000 -0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 0.00000 -0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 -0.00000 -0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 -0.00000 -0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R27 2.04474 -0.00000 -0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 0.00000 -0.00000 -0.00000 -0.00000 2.73954 R29 2.55019 -0.00000 0.00000 0.00000 0.00000 2.55019 R30 2.05678 0.00000 0.00000 -0.00000 0.00000 2.05678 R31 2.52315 0.00000 0.00000 0.00000 0.00000 2.52315 R32 2.79136 0.00000 0.00000 0.00000 0.00000 2.79137 R33 2.05064 -0.00000 -0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 -0.00000 -0.00000 0.00000 -0.00000 2.58389 R35 2.04104 -0.00000 -0.00000 0.00000 -0.00000 2.04104 R36 2.78902 -0.00000 0.00000 -0.00000 0.00000 2.78902 R37 2.64634 0.00000 0.00000 -0.00000 0.00000 2.64634 R38 2.64533 0.00000 0.00000 0.00000 0.00000 2.64533 R39 2.61822 -0.00000 -0.00000 0.00000 -0.00000 2.61822 R40 2.04918 -0.00000 -0.00000 0.00000 -0.00000 2.04918 R41 2.64485 0.00000 0.00000 -0.00000 0.00000 2.64485 R42 2.04842 0.00000 0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 0.00000 0.00000 -0.00000 0.00000 2.64369 R44 2.71270 0.00000 0.00000 -0.00000 -0.00000 2.71270 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04862 0.00000 0.00000 -0.00000 0.00000 2.04862 R47 2.04723 -0.00000 -0.00000 0.00000 -0.00000 2.04723 A1 1.55370 -0.00000 -0.00000 0.00000 -0.00000 1.55370 A2 1.86580 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.02199 D91 0.00888 0.00000 0.00000 0.00000 0.00000 0.00888 D92 -3.12012 -0.00000 -0.00000 0.00000 -0.00000 -3.12012 D93 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D94 -0.00644 0.00000 -0.00000 0.00000 0.00000 -0.00644 D95 -0.00693 0.00000 0.00000 -0.00000 0.00000 -0.00693 D96 3.13567 -0.00000 0.00000 -0.00000 -0.00000 3.13567 D97 -0.00477 -0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14008 -0.00000 -0.00000 0.00000 -0.00000 -3.14008 D99 3.12443 -0.00000 0.00000 -0.00000 0.00000 3.12443 D100 -0.01088 -0.00000 0.00000 -0.00000 0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.13954 0.00000 -0.00000 0.00000 0.00000 -3.13954 D103 3.13395 0.00000 0.00000 -0.00000 0.00000 3.13395 D104 -0.00421 0.00000 0.00000 -0.00000 0.00000 -0.00421 D105 0.00330 0.00000 0.00000 -0.00000 0.00000 0.00330 D106 -3.14002 0.00000 0.00000 -0.00000 0.00000 -3.14002 D107 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14146 D108 -0.00186 0.00000 0.00000 -0.00000 0.00000 -0.00186 D109 0.00092 -0.00000 -0.00000 0.00000 -0.00000 0.00092 D110 3.14149 0.00000 -0.00000 0.00000 0.00000 3.14149 D111 -3.13895 -0.00000 -0.00000 0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 -0.00000 0.00000 0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.101648D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695320 5.257306 7.294697 2 9 0 -1.100819 8.022700 3.891073 3 9 0 3.912795 9.708380 3.997472 4 8 0 3.114900 5.640130 4.848022 5 1 0 3.295260 5.419605 3.912540 6 7 0 5.250477 7.453932 0.932535 7 7 0 4.383828 6.031056 2.448311 8 7 0 4.972025 7.081495 3.069403 9 7 0 2.056599 7.510307 8.469260 10 7 0 -0.504648 9.396286 15.391858 11 6 0 4.574680 6.304200 1.169907 12 6 0 5.477654 7.916544 2.150262 13 6 0 4.954543 7.172623 4.519294 14 6 0 3.552138 6.930090 5.046562 15 6 0 2.440565 8.033170 4.940794 16 6 0 1.079877 7.561387 4.598075 17 6 0 0.133643 8.438839 4.214340 18 6 0 0.374085 9.858634 4.381701 19 6 0 1.662519 10.257984 4.341455 20 6 0 2.679090 9.399452 4.452151 21 6 0 3.098870 7.552765 6.298599 22 6 0 2.318469 6.883470 7.359222 23 6 0 1.041604 5.476932 8.864625 24 6 0 1.332584 6.725908 9.338969 25 6 0 0.939177 7.282746 10.647937 26 6 0 0.403085 6.470683 11.655025 27 6 0 0.027913 7.009344 12.875150 28 6 0 0.191196 8.379809 13.107584 29 6 0 0.732390 9.200525 12.112252 30 6 0 1.102050 8.651024 10.894646 31 6 0 -0.193640 8.942254 14.370995 32 1 0 4.213543 5.649992 0.389901 33 1 0 5.989124 8.831487 2.408591 34 1 0 0.850601 6.506708 4.674713 35 1 0 -0.454800 10.488606 4.699033 36 1 0 3.738320 8.328385 6.707346 37 1 0 0.478319 4.686874 9.339044 38 1 0 0.285242 5.404487 11.496225 39 1 0 -0.384983 6.373622 13.649990 40 1 0 0.859453 10.261566 12.294679 41 1 0 1.521747 9.280152 10.118953 42 1 0 5.338650 8.148591 4.802706 43 1 0 5.601557 6.395947 4.935103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201005 0.000000 3 F 5.966653 5.290478 0.000000 4 O 2.854467 4.936059 4.232107 0.000000 5 H 3.745015 5.109019 4.333838 0.977900 0.000000 6 N 7.611926 7.029609 4.033084 4.814728 4.103875 7 N 5.595911 6.010787 4.018019 2.742556 1.924271 8 N 5.649564 6.200036 2.980571 2.947869 2.506851 9 N 2.566346 5.584947 5.317318 4.210811 5.164205 10 N 9.356015 11.597854 12.224698 11.763601 12.729023 11 C 6.848339 6.524513 4.474556 4.012539 3.153008 12 C 6.916850 6.805733 3.011917 4.247655 3.755419 13 C 4.689758 6.146926 2.790627 2.416792 2.488864 14 C 3.361561 4.917210 2.991581 1.376442 1.906190 15 C 3.715059 3.693701 2.421497 2.487966 2.935734 16 C 3.599907 2.338396 3.604959 2.809808 3.156757 17 C 4.695699 1.342226 3.992587 4.137900 4.382086 18 C 5.603876 2.405559 3.562678 5.052257 5.334638 19 C 5.807709 3.582649 2.341822 4.867298 5.124424 20 C 5.119105 4.061769 1.350629 3.805147 4.063253 21 C 2.869023 4.863580 3.256429 2.400542 3.206590 22 C 1.742666 5.001743 4.671547 2.913129 3.869967 23 C 1.714717 5.983906 7.059608 4.523084 5.441084 24 C 2.543111 6.105955 6.639594 4.952188 5.916473 25 C 3.989784 7.096783 7.678202 6.408664 7.374822 26 C 4.706869 8.059122 9.024348 7.374215 8.331598 27 C 6.082051 9.111234 10.059338 8.708560 9.671154 28 C 6.767722 9.313480 9.930233 9.180100 10.146273 29 C 6.299606 8.505040 8.730552 8.433374 9.386103 30 C 4.982863 7.368681 7.522586 7.048313 8.000128 31 C 8.198841 10.559229 11.183011 10.608368 11.574142 32 H 7.360153 6.791936 5.438339 4.591509 3.647644 33 H 7.421964 7.288290 2.757648 4.939306 4.599968 34 H 3.023057 2.592367 4.481784 2.430646 2.781916 35 H 6.223101 2.674104 4.491863 6.022680 6.354234 36 H 3.735017 5.607326 3.046021 3.327530 4.058109 37 H 2.446598 6.580411 8.095897 5.294293 6.157841 38 H 4.434278 8.161773 9.376243 7.229184 8.159211 39 H 6.779644 9.923122 11.079829 9.500623 10.453338 40 H 7.123279 8.914919 8.858473 9.049718 9.981883 41 H 4.918317 6.873538 6.585820 6.600804 7.521220 42 H 5.276685 6.504897 2.261505 3.352536 3.523522 43 H 4.703496 6.975541 3.834486 2.600443 2.705159 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185735 6.622387 6.151589 0.000000 10 N 15.683311 14.239290 13.681926 7.618350 0.000000 11 C 1.354596 1.321116 2.090492 7.815112 15.415072 12 C 1.322301 2.200080 1.340816 7.197110 14.605391 13 C 3.609925 2.432666 1.452857 4.910635 12.367703 14 C 4.481516 2.872434 2.438885 3.779967 11.382653 15 C 4.929226 3.741283 3.288781 3.587602 10.943359 16 C 5.553525 4.228415 4.209032 3.992827 11.062700 17 C 6.158107 5.194261 5.153950 4.760701 11.236593 18 C 6.438831 5.870808 5.529528 5.005361 11.054840 19 C 5.688311 5.371818 4.760360 4.974314 11.293828 20 C 4.773341 4.274061 3.541535 4.482580 11.393567 21 C 5.782199 4.334908 3.762779 2.408299 9.953456 22 C 7.086918 5.395309 5.048081 1.301417 8.877357 23 C 9.194629 7.255798 7.183831 2.306760 7.768977 24 C 9.303120 7.567964 7.258060 1.376907 6.866135 25 C 10.630411 8.981437 8.587114 2.459074 5.390405 26 C 11.808293 10.040078 9.744804 3.736847 4.831879 27 C 13.042197 11.342399 10.981900 4.876310 3.509264 28 C 13.216860 11.692514 11.194061 5.074427 2.595252 29 C 12.183997 10.806030 10.209697 4.228682 3.510613 30 C 10.857538 9.432649 8.869868 2.845153 4.833406 31 C 14.575518 13.098804 12.564732 6.476459 1.159755 32 H 2.150321 2.100299 3.131170 8.566751 16.166470 33 H 2.149884 3.228152 2.129233 7.344520 14.527673 34 H 5.853207 4.203189 4.460217 4.106121 11.182288 35 H 7.479702 6.953259 6.611697 5.421439 10.748588 36 H 6.033219 4.881985 4.038737 2.569392 9.724399 37 H 10.054825 8.033806 8.076881 3.349518 7.731839 38 H 11.850963 9.952675 9.787217 4.090807 5.633324 39 H 13.952030 12.179348 11.880549 5.838950 3.490690 40 H 12.500488 11.281373 10.589231 4.861729 3.493136 41 H 10.081111 8.808342 8.150747 2.477883 5.650069 42 H 3.933008 3.307388 2.068199 4.962145 12.158578 43 H 4.154894 2.792874 2.084976 5.128235 12.475235 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057805 3.615143 1.517752 0.000000 15 C 4.665123 4.126086 2.690406 1.569575 0.000000 16 C 5.054355 5.045629 3.894917 2.590705 1.480374 17 C 5.792069 5.752535 4.993733 3.828188 2.452385 18 C 6.371391 5.898937 5.311702 4.372463 2.813405 19 C 5.845665 4.983866 4.515362 3.891363 2.431946 20 C 4.893564 3.915312 3.184487 2.685755 1.470508 21 C 5.480913 4.795795 2.598836 1.469956 1.583599 22 C 6.613143 6.179074 3.885574 2.621547 2.680580 23 C 8.507390 8.409097 6.088379 4.795003 4.887524 24 C 8.799011 8.383122 6.045445 4.836617 4.720222 25 C 10.198405 9.654530 7.327724 6.190907 5.948847 26 C 11.285726 10.871168 8.492770 7.334806 7.188434 27 C 12.577083 12.064241 9.701477 8.585641 8.356023 28 C 12.885309 12.174734 9.894720 8.853117 8.477987 29 C 11.953527 11.108888 8.921433 7.939133 7.463939 30 C 10.589489 9.805592 7.594240 6.569980 6.133655 31 C 14.281628 13.511549 11.255726 10.248156 9.833318 32 H 1.080193 3.135937 4.463113 4.874484 5.434484 33 H 3.149947 1.079563 2.877022 4.063631 4.431888 34 H 5.117952 5.456199 4.160521 2.759678 2.220106 35 H 7.433684 6.950234 6.347365 5.370229 3.804045 36 H 5.954834 4.895091 2.757273 2.179013 2.211792 37 H 9.280664 9.332884 7.031751 5.736357 5.864530 38 H 11.217914 10.982650 8.579407 7.389062 7.384380 39 H 13.429652 12.999803 10.607476 9.477846 9.305263 40 H 12.378376 11.390176 9.314930 8.419292 7.845080 41 H 9.912725 9.000482 6.897967 5.947641 5.404861 42 H 4.145197 2.666201 1.086451 2.176198 2.903668 43 H 3.903792 3.175360 1.093047 2.120814 3.559832 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770732 2.379686 1.349505 0.000000 20 C 2.440749 2.731049 2.351353 1.335195 0.000000 21 C 2.639733 3.731197 4.051665 3.634793 2.644964 22 C 3.101228 4.133149 4.636579 4.574334 3.861511 23 C 4.748670 5.587704 6.304086 6.610829 6.126781 24 C 4.820577 5.534746 5.941986 6.128585 5.730785 25 C 6.057909 6.586092 6.798547 7.010490 6.774621 26 C 7.172742 7.701301 8.023734 8.331754 8.101807 27 C 8.361899 8.778626 8.965321 9.276290 9.148129 28 C 8.594842 8.893626 8.852198 9.085006 9.063432 29 C 7.698726 7.957115 7.766783 7.897382 7.906096 30 C 6.390196 6.753468 6.663836 6.770581 6.674799 31 C 9.951814 10.174388 10.047291 10.284364 10.336588 32 H 5.584087 6.248967 6.956190 6.584534 5.737148 33 H 5.523377 6.140159 6.039607 4.948773 3.931290 34 H 1.082030 2.111659 3.398284 3.852576 3.429413 35 H 3.306665 2.186947 1.088400 2.159651 3.326932 36 H 3.479171 4.384173 4.366734 3.691848 2.712021 37 H 5.576871 6.360710 7.164721 7.577301 7.136771 38 H 7.271048 7.890255 8.394270 8.754659 8.444479 39 H 9.246284 9.672931 9.930895 10.292199 10.156004 40 H 8.159489 8.315107 7.938082 7.993666 8.096885 41 H 5.799095 6.123651 5.879442 5.861353 5.785008 42 H 4.303932 5.246191 5.267675 4.263359 2.959865 43 H 4.681606 5.881411 6.294674 5.548312 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540011 1.475884 0.000000 26 C 6.093395 4.721548 3.030112 2.508630 1.400381 27 C 7.278538 5.973940 4.411368 3.779826 2.421907 28 C 7.449889 6.309357 5.210814 4.270903 2.795154 29 C 6.489523 5.520478 4.950539 3.764978 2.421746 30 C 5.130021 4.135595 3.768222 2.485830 1.399849 31 C 8.828074 7.727499 6.622265 5.706385 4.230650 32 H 6.306801 7.326951 9.050530 9.462734 10.891035 33 H 5.012071 6.463530 8.798373 8.610863 9.787102 34 H 2.964111 3.082722 4.318829 4.694213 6.024076 35 H 4.879175 5.269215 6.686423 6.235514 6.900012 36 H 1.085153 2.128074 4.478494 3.909084 4.945383 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288634 4.841094 2.739097 2.738034 2.162194 39 H 8.220132 6.866030 5.073354 4.653928 3.404737 40 H 6.950221 6.156215 5.889921 4.632596 3.404626 41 H 4.479542 3.740985 4.033405 2.677372 2.146821 42 H 2.758499 4.154251 6.488571 6.216934 7.366937 43 H 3.075839 4.110073 6.089245 6.142234 7.427022 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454822 3.721374 32 H 11.920409 13.238156 13.615088 12.733351 11.359456 33 H 11.057746 12.182163 12.177373 11.042213 9.794344 34 H 6.994736 8.256915 8.663523 7.911234 6.583988 35 H 8.078706 8.898717 8.692989 7.617374 6.647264 36 H 6.249350 7.317704 7.317634 6.245738 4.958578 37 H 2.924278 4.254501 5.284137 5.303610 4.303885 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609846 9.729654 9.773471 8.703658 7.437267 43 H 8.496296 9.720396 9.999857 9.115147 7.800454 31 32 33 34 35 31 C 0.000000 32 H 15.024421 0.000000 33 H 13.466177 4.165298 0.000000 34 H 10.051876 5.513887 6.078184 0.000000 35 H 9.798278 7.985877 7.036783 4.190486 0.000000 36 H 8.635314 6.878207 4.878373 3.973541 5.126610 37 H 6.624222 9.745084 9.776398 5.020595 7.487357 38 H 4.583604 11.783134 11.263378 6.933077 8.520431 39 H 2.674758 14.053471 13.154444 9.060904 9.851782 40 H 2.675944 13.200010 11.229130 8.494876 7.711851 41 H 4.597454 10.727455 8.922356 6.146722 5.894288 42 H 11.080987 5.194392 2.573179 4.780664 6.249039 43 H 11.362396 4.810602 3.530627 4.759375 7.313347 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588345 2.281595 0.000000 39 H 8.308010 4.708999 2.455022 0.000000 40 H 6.575967 6.321252 4.955649 4.301348 0.000000 41 H 4.178292 4.774433 4.294951 4.954973 2.477011 42 H 2.494201 7.495643 8.824411 10.685735 8.980953 43 H 3.216646 6.968730 8.502618 10.573004 9.570470 41 42 43 41 H 0.000000 42 H 6.641661 0.000000 43 H 7.199708 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248765 0.0642522 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8929310124 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8588138846 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000008 -0.000006 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3458 1171. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 2504 1730. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001512 -0.000000344 0.000000114 2 9 -0.000000087 -0.000002273 -0.000000066 3 9 -0.000001218 0.000001014 -0.000000031 4 8 0.000001370 0.000000604 0.000000091 5 1 0.000001524 0.000000607 0.000000133 6 7 0.000000288 0.000001837 0.000000019 7 7 0.000001208 0.000001282 0.000000171 8 7 0.000000486 0.000001644 0.000000062 9 7 0.000000022 0.000000028 0.000000052 10 7 -0.000001486 -0.000001368 -0.000000104 11 6 0.000001043 0.000001322 0.000000195 12 6 -0.000000118 0.000001985 0.000000146 13 6 0.000000271 0.000001792 0.000000111 14 6 0.000000459 0.000000654 0.000000097 15 6 0.000000081 0.000000229 0.000000058 16 6 -0.000000031 -0.000000824 -0.000000079 17 6 -0.000000618 -0.000001359 -0.000000216 18 6 -0.000001195 -0.000001146 -0.000000110 19 6 -0.000001761 -0.000000739 -0.000000001 20 6 -0.000001408 0.000000412 -0.000000231 21 6 0.000000106 0.000000647 -0.000000097 22 6 0.000000419 0.000000097 0.000000094 23 6 0.000001339 -0.000000653 0.000000057 24 6 0.000000459 -0.000000497 -0.000000030 25 6 0.000000092 -0.000000641 -0.000000048 26 6 0.000000574 -0.000000981 0.000000016 27 6 0.000000203 -0.000001050 0.000000013 28 6 -0.000000753 -0.000001040 -0.000000015 29 6 -0.000001276 -0.000000754 -0.000000051 30 6 -0.000000825 -0.000000511 -0.000000076 31 6 -0.000001073 -0.000001339 -0.000000340 32 1 0.000001495 0.000001078 0.000000152 33 1 -0.000000677 0.000002345 0.000000070 34 1 0.000000777 -0.000001071 -0.000000023 35 1 -0.000001824 -0.000001869 -0.000000172 36 1 -0.000000508 0.000001055 0.000000058 37 1 0.000001849 -0.000000990 0.000000059 38 1 0.000001310 -0.000001047 0.000000032 39 1 0.000000606 -0.000001392 -0.000000057 40 1 -0.000001949 -0.000000643 -0.000000175 41 1 -0.000001231 -0.000000289 -0.000000101 42 1 -0.000000288 0.000002000 0.000000062 43 1 0.000000835 0.000002190 0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002345 RMS 0.000000921 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 0.000000046 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= -5.82D-11 DEPred=-4.10D-11 R= 1.42D+00 Trust test= 1.42D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-3.21721001D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99651158D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002550 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24035 0.00000 0.00000 -0.00000 -0.00000 3.24035 R3 2.53644 -0.00000 0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 -0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 0.00000 0.00000 0.00000 0.00000 2.55982 R8 2.49879 0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 -0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 -0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 -0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R14 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 0.00000 0.00000 0.00000 0.00000 2.19162 R16 2.04127 -0.00000 0.00000 0.00000 0.00000 2.04127 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 -0.00000 0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 -0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 0.00000 0.00000 -0.00000 -0.00000 2.96606 R22 2.77781 0.00000 0.00000 0.00000 0.00000 2.77782 R23 2.79750 0.00000 0.00000 0.00000 0.00000 2.79750 R24 2.77886 -0.00000 0.00000 0.00000 0.00000 2.77886 R25 2.99257 -0.00000 0.00000 0.00000 0.00000 2.99257 R26 2.54414 0.00000 0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R28 2.73954 -0.00000 0.00000 0.00000 0.00000 2.73954 R29 2.55019 -0.00000 0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 -0.00000 0.00000 -0.00000 -0.00000 2.52315 R32 2.79137 0.00000 0.00000 0.00000 0.00000 2.79137 R33 2.05064 0.00000 0.00000 0.00000 0.00000 2.05064 R34 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R35 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R36 2.78902 0.00000 0.00000 -0.00000 -0.00000 2.78902 R37 2.64634 0.00000 0.00000 -0.00000 -0.00000 2.64634 R38 2.64533 0.00000 0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 R41 2.64485 -0.00000 0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R44 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 R45 2.61927 -0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.55370 -0.00000 0.00000 0.00000 0.00000 1.55370 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86580 A3 1.79392 -0.00000 0.00000 -0.00000 -0.00000 1.79392 A4 1.79324 -0.00000 0.00000 -0.00000 -0.00000 1.79324 A5 1.90961 0.00000 0.00000 0.00000 0.00000 1.90961 A6 2.09550 -0.00000 0.00000 -0.00000 -0.00000 2.09550 A7 2.27783 0.00000 0.00000 0.00000 0.00000 2.27783 A8 1.94999 0.00000 0.00000 -0.00000 -0.00000 1.94999 A9 2.00108 0.00000 0.00000 0.00000 0.00000 2.00108 A10 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A11 2.12379 -0.00000 0.00000 -0.00000 -0.00000 2.12379 A12 1.92690 0.00000 0.00000 0.00000 0.00000 1.92690 A13 2.21214 -0.00000 0.00000 -0.00000 -0.00000 2.21214 A14 2.14415 -0.00000 0.00000 -0.00000 -0.00000 2.14415 A15 1.92601 0.00000 0.00000 0.00000 0.00000 1.92601 A16 1.88853 0.00000 0.00000 -0.00000 -0.00000 1.88853 A17 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A18 1.96016 -0.00000 0.00000 -0.00000 -0.00000 1.96016 A19 1.87680 0.00000 0.00000 0.00000 0.00000 1.87680 A20 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A21 1.97487 0.00000 0.00000 0.00000 0.00000 1.97487 A22 2.00860 0.00000 0.00000 0.00000 0.00000 2.00860 A23 2.00633 0.00000 0.00000 -0.00000 -0.00000 2.00633 A24 2.11608 -0.00000 0.00000 -0.00000 -0.00000 2.11608 A25 2.10962 -0.00000 0.00000 -0.00000 -0.00000 2.10962 A26 2.02926 0.00000 0.00000 0.00000 0.00000 2.02926 A27 2.16578 0.00000 0.00000 0.00000 0.00000 2.16578 A28 1.94794 -0.00000 0.00000 -0.00000 -0.00000 1.94794 A29 2.07592 0.00000 0.00000 -0.00000 -0.00000 2.07591 A30 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A31 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A32 2.08174 0.00000 0.00000 -0.00000 -0.00000 2.08174 A33 2.10196 0.00000 0.00000 0.00000 0.00000 2.10196 A34 2.10946 -0.00000 0.00000 0.00000 0.00000 2.10946 A35 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A36 2.08154 -0.00000 0.00000 -0.00000 -0.00000 2.08154 A37 2.03166 0.00000 0.00000 -0.00000 -0.00000 2.03166 A38 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A39 2.17064 0.00000 0.00000 0.00000 0.00000 2.17064 A40 2.13431 0.00000 0.00000 0.00000 0.00000 2.13431 A41 2.06297 -0.00000 0.00000 0.00000 0.00000 2.06298 A42 2.11820 0.00000 0.00000 0.00000 0.00000 2.11820 A43 2.09610 -0.00000 0.00000 -0.00000 -0.00000 2.09610 A44 2.19267 -0.00000 0.00000 0.00000 0.00000 2.19267 A45 2.02851 0.00000 0.00000 0.00000 0.00000 2.02851 A46 2.13351 0.00000 0.00000 -0.00000 -0.00000 2.13351 A47 1.92954 -0.00000 0.00000 0.00000 0.00000 1.92954 A48 1.94413 -0.00000 0.00000 -0.00000 -0.00000 1.94413 A49 1.99225 -0.00000 0.00000 -0.00000 -0.00000 1.99225 A50 2.19586 0.00000 0.00000 0.00000 0.00000 2.19586 A51 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A52 1.93209 0.00000 0.00000 -0.00000 -0.00000 1.93209 A53 2.10284 -0.00000 0.00000 0.00000 0.00000 2.10284 A54 2.24820 -0.00000 0.00000 -0.00000 -0.00000 2.24820 A55 1.99670 0.00000 0.00000 0.00000 0.00000 1.99670 A56 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A57 2.20879 0.00000 0.00000 0.00000 0.00000 2.20879 A58 2.11891 0.00000 0.00000 0.00000 0.00000 2.11891 A59 2.08757 -0.00000 0.00000 -0.00000 -0.00000 2.08757 A60 2.07671 -0.00000 0.00000 -0.00000 -0.00000 2.07671 A61 2.10775 -0.00000 0.00000 -0.00000 -0.00000 2.10775 A62 2.10186 0.00000 0.00000 -0.00000 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D59 -0.22248 0.00000 0.00000 0.00001 0.00001 -0.22248 D60 -2.56453 0.00000 0.00000 0.00001 0.00001 -2.56452 D61 2.28300 -0.00000 0.00000 -0.00001 -0.00001 2.28299 D62 -0.05905 0.00000 0.00000 -0.00000 -0.00000 -0.05906 D63 3.13257 0.00000 0.00000 0.00000 0.00000 3.13257 D64 -0.20337 -0.00000 0.00000 0.00000 0.00000 -0.20336 D65 -0.02615 0.00000 0.00000 0.00000 0.00000 -0.02615 D66 2.92110 -0.00000 0.00000 0.00000 0.00000 2.92110 D67 -2.83580 -0.00000 0.00000 0.00000 0.00000 -2.83579 D68 0.48865 -0.00000 0.00000 0.00001 0.00001 0.48866 D69 0.49639 0.00000 0.00000 0.00000 0.00000 0.49639 D70 -2.46235 0.00000 0.00000 0.00001 0.00001 -2.46234 D71 -0.26150 -0.00000 0.00000 -0.00000 -0.00000 -0.26150 D72 2.68490 -0.00000 0.00000 -0.00000 -0.00000 2.68490 D73 2.76702 0.00000 0.00000 -0.00001 -0.00001 2.76701 D74 -0.25585 -0.00000 0.00000 -0.00001 -0.00001 -0.25586 D75 -0.07124 0.00000 0.00000 0.00001 0.00001 -0.07123 D76 3.05466 0.00000 0.00000 0.00001 0.00001 3.05467 D77 1.26043 0.00000 0.00000 0.00001 0.00001 1.26044 D78 -1.89686 0.00000 0.00000 0.00001 0.00001 -1.89685 D79 -2.68650 0.00000 0.00000 0.00001 0.00001 -2.68649 D80 0.43940 0.00000 0.00000 0.00001 0.00001 0.43941 D81 0.00837 -0.00000 0.00000 -0.00000 -0.00000 0.00837 D82 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D83 -3.12118 0.00000 0.00000 0.00000 0.00000 -3.12118 D84 0.01010 -0.00000 0.00000 -0.00000 -0.00000 0.01010 D85 -2.95282 0.00000 0.00000 0.00001 0.00001 -2.95281 D86 0.18930 0.00000 0.00000 0.00001 0.00001 0.18931 D87 0.19951 0.00000 0.00000 0.00001 0.00001 0.19952 D88 -2.94155 0.00000 0.00000 0.00001 0.00001 -2.94154 D89 -3.13219 0.00000 0.00000 0.00000 0.00000 -3.13219 D90 0.02199 0.00000 0.00000 0.00000 0.00000 0.02199 D91 0.00888 -0.00000 0.00000 0.00000 0.00000 0.00888 D92 -3.12012 0.00000 0.00000 0.00000 0.00000 -3.12012 D93 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D94 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D95 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D96 3.13567 0.00000 0.00000 0.00000 0.00000 3.13567 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D99 3.12443 0.00000 0.00000 -0.00000 -0.00000 3.12443 D100 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D101 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D104 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D105 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D110 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 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 0.000026 0.000004 NO Predicted change in Energy=-1.346666D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695338 5.257297 7.294697 2 9 0 -1.100832 8.022732 3.891136 3 9 0 3.912789 9.708380 3.997449 4 8 0 3.114898 5.640129 4.848011 5 1 0 3.295264 5.419601 3.912531 6 7 0 5.250474 7.453918 0.932522 7 7 0 4.383842 6.031039 2.448305 8 7 0 4.972027 7.081487 3.069392 9 7 0 2.056605 7.510303 8.469255 10 7 0 -0.504678 9.396297 15.391834 11 6 0 4.574690 6.304180 1.169900 12 6 0 5.477646 7.916538 2.150247 13 6 0 4.954544 7.172621 4.519283 14 6 0 3.552140 6.930088 5.046553 15 6 0 2.440572 8.033170 4.940795 16 6 0 1.079876 7.561397 4.598088 17 6 0 0.133638 8.438859 4.214388 18 6 0 0.374090 9.858651 4.381771 19 6 0 1.662525 10.257992 4.341502 20 6 0 2.679095 9.399455 4.452160 21 6 0 3.098881 7.552759 6.298595 22 6 0 2.318480 6.883464 7.359219 23 6 0 1.041617 5.476925 8.864623 24 6 0 1.332591 6.725904 9.338964 25 6 0 0.939177 7.282745 10.647928 26 6 0 0.403094 6.470682 11.655021 27 6 0 0.027915 7.009346 12.875143 28 6 0 0.191181 8.379814 13.107567 29 6 0 0.732364 9.200530 12.112231 30 6 0 1.102033 8.651026 10.894629 31 6 0 -0.193664 8.942262 14.370974 32 1 0 4.213561 5.649964 0.389897 33 1 0 5.989106 8.831488 2.408573 34 1 0 0.850599 6.506716 4.674710 35 1 0 -0.454784 10.488620 4.699136 36 1 0 3.738334 8.328376 6.707344 37 1 0 0.478333 4.686866 9.339043 38 1 0 0.285265 5.404483 11.496228 39 1 0 -0.384974 6.373624 13.649987 40 1 0 0.859414 10.261574 12.294651 41 1 0 1.521722 9.280155 10.118932 42 1 0 5.338649 8.148591 4.802691 43 1 0 5.601561 6.395948 4.935095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201001 0.000000 3 F 5.966664 5.290473 0.000000 4 O 2.854468 4.936070 4.232110 0.000000 5 H 3.745018 5.109051 4.333841 0.977900 0.000000 6 N 7.611925 7.029653 4.033085 4.814724 4.103869 7 N 5.595913 6.010844 4.018032 2.742557 1.924270 8 N 5.649563 6.200066 2.980578 2.947868 2.506847 9 N 2.566347 5.584905 5.317331 4.210812 5.164208 10 N 9.356015 11.597764 12.224706 11.763603 12.729025 11 C 6.848341 6.524576 4.474565 4.012537 3.153004 12 C 6.916848 6.805758 3.011915 4.247651 3.755413 13 C 4.689756 6.146937 2.790635 2.416793 2.488862 14 C 3.361562 4.917215 2.991587 1.376442 1.906190 15 C 3.715064 3.693702 2.421498 2.487964 2.935739 16 C 3.599912 2.338396 3.604955 2.809813 3.156774 17 C 4.695694 1.342226 3.992584 4.137907 4.382113 18 C 5.603864 2.405559 3.562678 5.052261 5.334661 19 C 5.807700 3.582647 2.341822 4.867299 5.124440 20 C 5.119108 4.061768 1.350629 3.805148 4.063263 21 C 2.869024 4.863571 3.256443 2.400542 3.206592 22 C 1.742667 5.001722 4.671560 2.913130 3.869969 23 C 1.714717 5.983877 7.059619 4.523085 5.441087 24 C 2.543111 6.105909 6.639606 4.952190 5.916476 25 C 3.989784 7.096721 7.678212 6.408665 7.374824 26 C 4.706869 8.059067 9.024359 7.374218 8.331601 27 C 6.082051 9.111169 10.059348 8.708563 9.671157 28 C 6.767722 9.313399 9.930242 9.180102 10.146275 29 C 6.299606 8.504952 8.730561 8.433375 9.386105 30 C 4.982862 7.368601 7.522595 7.048313 8.000129 31 C 8.198841 10.559143 11.183019 10.608369 11.574144 32 H 7.360156 6.792015 5.438349 4.591507 3.647641 33 H 7.421960 7.288298 2.757637 4.939301 4.599961 34 H 3.023072 2.592368 4.481779 2.430649 2.781928 35 H 6.223078 2.674106 4.491863 6.022679 6.354256 36 H 3.735016 5.607314 3.046043 3.327530 4.058110 37 H 2.446598 6.580383 8.095907 5.294294 6.157843 38 H 4.434279 8.161734 9.376254 7.229187 8.159215 39 H 6.779645 9.923062 11.079840 9.500626 10.453342 40 H 7.123278 8.914821 8.858481 9.049718 9.981884 41 H 4.918316 6.873452 6.585829 6.600804 7.521220 42 H 5.276684 6.504897 2.261512 3.352537 3.523520 43 H 4.703491 6.975553 3.834494 2.600449 2.705161 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185738 6.622393 6.151592 0.000000 10 N 15.683313 14.239296 13.681931 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815118 15.415077 12 C 1.322301 2.200080 1.340816 7.197111 14.605393 13 C 3.609925 2.432666 1.452857 4.910637 12.367708 14 C 4.481516 2.872440 2.438886 3.779968 11.382654 15 C 4.929232 3.741301 3.288786 3.587597 10.943347 16 C 5.553540 4.228445 4.209046 3.992812 11.062669 17 C 6.158145 5.194312 5.153977 4.760663 11.236523 18 C 6.438880 5.870862 5.529558 5.005310 11.054750 19 C 5.688352 5.371861 4.760384 4.974277 11.293765 20 C 4.773358 4.274088 3.541548 4.482571 11.393546 21 C 5.782202 4.334915 3.762781 2.408299 9.953455 22 C 7.086920 5.395315 5.048083 1.301417 8.877357 23 C 9.194628 7.255801 7.183832 2.306760 7.768977 24 C 9.303121 7.567968 7.258062 1.376907 6.866135 25 C 10.630413 8.981442 8.587118 2.459074 5.390405 26 C 11.808295 10.040083 9.744806 3.736846 4.831879 27 C 13.042199 11.342404 10.981903 4.876309 3.509264 28 C 13.216862 11.692520 11.194066 5.074426 2.595252 29 C 12.184000 10.806037 10.209702 4.228683 3.510612 30 C 10.857541 9.432656 8.869872 2.845153 4.833405 31 C 14.575520 13.098810 12.564737 6.476458 1.159756 32 H 2.150321 2.100299 3.131170 8.566758 16.166475 33 H 2.149884 3.228152 2.129233 7.344518 14.527674 34 H 5.853209 4.203207 4.460221 4.106119 11.182273 35 H 7.479757 6.953314 6.611725 5.421370 10.748463 36 H 6.033225 4.881992 4.038740 2.569394 9.724402 37 H 10.054824 8.033808 8.076881 3.349518 7.731839 38 H 11.850964 9.952678 9.787218 4.090806 5.633325 39 H 13.952032 12.179353 11.880551 5.838949 3.490690 40 H 12.500492 11.281380 10.589237 4.861729 3.493136 41 H 10.081114 8.808349 8.150752 2.477884 5.650069 42 H 3.933008 3.307389 2.068199 4.962148 12.158586 43 H 4.154895 2.792870 2.084975 5.128234 12.475242 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057808 3.615141 1.517752 0.000000 15 C 4.665138 4.126085 2.690404 1.569572 0.000000 16 C 5.054383 5.045635 3.894921 2.590707 1.480376 17 C 5.792124 5.752557 4.993741 3.828191 2.452385 18 C 6.371454 5.898965 5.311707 4.372462 2.813404 19 C 5.845716 4.983889 4.515364 3.891361 2.431942 20 C 4.893592 3.915320 3.184489 2.685756 1.470508 21 C 5.480919 4.795795 2.598834 1.469957 1.583600 22 C 6.613148 6.179074 3.885573 2.621548 2.680579 23 C 8.507392 8.409096 6.088379 4.795004 4.887524 24 C 8.799014 8.383122 6.045446 4.836619 4.720218 25 C 10.198410 9.654531 7.327727 6.190908 5.948840 26 C 11.285730 10.871168 8.492771 7.334807 7.188430 27 C 12.577087 12.064243 9.701480 8.585643 8.356016 28 C 12.885314 12.174736 9.894724 8.853119 8.477977 29 C 11.953532 11.108891 8.921439 7.939134 7.463927 30 C 10.589494 9.805594 7.594245 6.569981 6.133643 31 C 14.281633 13.511552 11.255732 10.248157 9.833308 32 H 1.080193 3.135937 4.463112 4.874489 5.434503 33 H 3.149947 1.079563 2.877022 4.063627 4.431879 34 H 5.117965 5.456195 4.160523 2.759680 2.220107 35 H 7.433751 6.950264 6.347364 5.370223 3.804041 36 H 5.954842 4.895094 2.757271 2.179014 2.211793 37 H 9.280665 9.332882 7.031751 5.736358 5.864530 38 H 11.217917 10.982650 8.579407 7.389063 7.384378 39 H 13.429655 12.999804 10.607478 9.477847 9.305258 40 H 12.378381 11.390179 9.314937 8.419293 7.845065 41 H 9.912730 9.000485 6.897973 5.947642 5.404847 42 H 4.145197 2.666201 1.086451 2.176197 2.903661 43 H 3.903790 3.175362 1.093047 2.120815 3.559828 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449705 0.000000 19 C 2.770730 2.379684 1.349504 0.000000 20 C 2.440749 2.731049 2.351354 1.335195 0.000000 21 C 2.639732 3.731188 4.051647 3.634779 2.644963 22 C 3.101222 4.133129 4.636550 4.574312 3.861509 23 C 4.748664 5.587680 6.304053 6.610806 6.126778 24 C 4.820562 5.534707 5.941935 6.128550 5.730777 25 C 6.057888 6.586041 6.798481 7.010445 6.774608 26 C 7.172726 7.701257 8.023675 8.331713 8.101796 27 C 8.361879 8.778574 8.965252 9.276243 9.148116 28 C 8.594814 8.893562 8.852115 9.084950 9.063414 29 C 7.698693 7.957044 7.766692 7.897319 7.906075 30 C 6.390165 6.753401 6.663752 6.770522 6.674779 31 C 9.951784 10.174320 10.047204 10.284303 10.336569 32 H 5.584123 6.249034 6.956266 6.584595 5.737181 33 H 5.523373 6.140165 6.039617 4.948781 3.931286 34 H 1.082031 2.111660 3.398286 3.852574 3.429412 35 H 3.306664 2.186948 1.088400 2.159651 3.326932 36 H 3.479169 4.384161 4.366712 3.691830 2.712020 37 H 5.576866 6.360688 7.164689 7.577280 7.136769 38 H 7.271040 7.890223 8.394224 8.754627 8.444473 39 H 9.246267 9.672884 9.930832 10.292155 10.155993 40 H 8.159451 8.315028 7.937982 7.993596 8.096861 41 H 5.799059 6.123578 5.879349 5.861288 5.784985 42 H 4.303930 5.246189 5.267669 4.263351 2.959859 43 H 4.681611 5.881418 6.294675 5.548310 4.218423 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367337 0.000000 25 C 4.863530 3.588525 2.540011 1.475884 0.000000 26 C 6.093394 4.721547 3.030113 2.508630 1.400381 27 C 7.278538 5.973939 4.411369 3.779826 2.421907 28 C 7.449889 6.309356 5.210814 4.270903 2.795154 29 C 6.489523 5.520479 4.950538 3.764978 2.421746 30 C 5.130021 4.135595 3.768221 2.485830 1.399849 31 C 8.828073 7.727499 6.622265 5.706385 4.230650 32 H 6.306810 7.326957 9.050533 9.462739 10.891040 33 H 5.012067 6.463527 8.798370 8.610861 9.787101 34 H 2.964116 3.082726 4.318834 4.694212 6.024069 35 H 4.879149 5.269174 6.686373 6.235443 6.899920 36 H 1.085153 2.128074 4.478494 3.909085 4.945385 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288633 4.841094 2.739098 2.738034 2.162194 39 H 8.220131 6.866029 5.073356 4.653928 3.404737 40 H 6.950221 6.156215 5.889920 4.632596 3.404626 41 H 4.479543 3.740985 4.033404 2.677372 2.146821 42 H 2.758497 4.154251 6.488573 6.216938 7.366943 43 H 3.075833 4.110069 6.089243 6.142234 7.427025 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454822 3.721374 32 H 11.920413 13.238161 13.615093 12.733356 11.359462 33 H 11.057745 12.182162 12.177374 11.042214 9.794345 34 H 6.994734 8.256909 8.663511 7.911216 6.583972 35 H 8.078622 8.898620 8.692874 7.617249 6.647148 36 H 6.249349 7.317705 7.317637 6.245744 4.958583 37 H 2.924280 4.254502 5.284136 5.303609 4.303883 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156611 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609850 9.729659 9.773478 8.703667 7.437276 43 H 8.496296 9.720398 9.999862 9.115154 7.800460 31 32 33 34 35 31 C 0.000000 32 H 15.024426 0.000000 33 H 13.466178 4.165298 0.000000 34 H 10.051862 5.513905 6.078173 0.000000 35 H 9.798156 7.985961 7.036795 4.190487 0.000000 36 H 8.635317 6.878216 4.878373 3.973545 5.126578 37 H 6.624221 9.745086 9.776396 5.020602 7.487309 38 H 4.583604 11.783138 11.263376 6.933082 8.520363 39 H 2.674757 14.053476 13.154443 9.060902 9.851690 40 H 2.675944 13.200015 11.229133 8.494854 7.711713 41 H 4.597454 10.727461 8.922357 6.146701 5.894163 42 H 11.080995 5.194392 2.573177 4.780662 6.249027 43 H 11.362402 4.810599 3.530632 4.759381 7.313341 36 37 38 39 40 36 H 0.000000 37 H 5.551039 0.000000 38 H 6.588342 2.281599 0.000000 39 H 8.308009 4.709000 2.455022 0.000000 40 H 6.575974 6.321250 4.955649 4.301348 0.000000 41 H 4.178300 4.774430 4.294951 4.954973 2.477011 42 H 2.494200 7.495645 8.824413 10.685739 8.980964 43 H 3.216637 6.968729 8.502615 10.573005 9.570480 41 42 43 41 H 0.000000 42 H 6.641671 0.000000 43 H 7.199716 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248767 0.0642524 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8931833631 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8590662317 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000008 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1126. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2730 1750. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1126. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1805 1312. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001537 -0.000000225 0.000000017 2 9 -0.000000340 -0.000002288 -0.000000220 3 9 -0.000001319 0.000001008 -0.000000024 4 8 0.000001462 0.000000493 0.000000090 5 1 0.000001484 0.000000670 0.000000159 6 7 0.000000365 0.000001757 0.000000229 7 7 0.000001027 0.000001300 0.000000149 8 7 0.000000490 0.000001694 0.000000046 9 7 0.000000037 -0.000000039 -0.000000117 10 7 -0.000001451 -0.000001429 -0.000000166 11 6 0.000001002 0.000001359 0.000000083 12 6 -0.000000051 0.000002016 0.000000039 13 6 0.000000468 0.000001793 0.000000082 14 6 0.000000434 0.000000708 0.000000173 15 6 -0.000000495 0.000000225 0.000000012 16 6 0.000000216 -0.000000905 0.000000065 17 6 -0.000000284 -0.000001708 0.000000051 18 6 -0.000001642 -0.000001322 -0.000000273 19 6 -0.000001583 -0.000000122 -0.000000319 20 6 -0.000000857 -0.000000019 0.000000194 21 6 -0.000000021 0.000000632 -0.000000024 22 6 0.000000429 0.000000152 0.000000058 23 6 0.000001283 -0.000000672 0.000000063 24 6 0.000000538 -0.000000429 0.000000049 25 6 0.000000047 -0.000000704 -0.000000006 26 6 0.000000573 -0.000000976 -0.000000016 27 6 0.000000171 -0.000001243 -0.000000106 28 6 -0.000000710 -0.000000999 -0.000000087 29 6 -0.000001174 -0.000000710 -0.000000150 30 6 -0.000000831 -0.000000476 -0.000000066 31 6 -0.000001141 -0.000001196 -0.000000093 32 1 0.000001468 0.000001089 0.000000147 33 1 -0.000000671 0.000002273 0.000000057 34 1 0.000000807 -0.000000752 0.000000035 35 1 -0.000001913 -0.000001759 -0.000000261 36 1 -0.000000472 0.000000985 -0.000000012 37 1 0.000001831 -0.000001012 0.000000084 38 1 0.000001276 -0.000001027 0.000000025 39 1 0.000000560 -0.000001408 -0.000000020 40 1 -0.000001905 -0.000000638 -0.000000144 41 1 -0.000001196 -0.000000295 -0.000000075 42 1 -0.000000281 0.000002027 0.000000097 43 1 0.000000834 0.000002170 0.000000175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002288 RMS 0.000000917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000078 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= 6.64D-11 DEPred=-1.35D-11 R=-4.93D+00 Trust test=-4.93D+00 RLast= 9.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-1.37272355D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29432 0.70568 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001855 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 -0.00000 0.00000 -0.00000 3.29316 R2 3.24035 -0.00000 0.00000 -0.00000 -0.00000 3.24035 R3 2.53644 0.00000 0.00000 -0.00000 0.00000 2.53644 R4 2.55232 -0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 -0.00000 0.00000 -0.00000 0.00000 1.84796 R6 2.60110 -0.00000 -0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 -0.00000 -0.00000 0.00000 -0.00000 2.55982 R8 2.49879 -0.00000 -0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 0.00000 -0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 0.00000 0.00000 -0.00000 0.00000 2.49655 R11 2.53378 -0.00000 -0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 -0.00000 -0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R15 2.19162 -0.00000 -0.00000 0.00000 0.00000 2.19162 R16 2.04127 -0.00000 -0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 0.00000 0.00000 0.00000 0.00000 2.86814 R19 2.05309 0.00000 -0.00000 0.00000 -0.00000 2.05309 R20 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R21 2.96606 -0.00000 0.00000 0.00000 0.00000 2.96606 R22 2.77782 -0.00000 -0.00000 0.00000 -0.00000 2.77782 R23 2.79750 -0.00000 -0.00000 0.00000 -0.00000 2.79750 R24 2.77886 -0.00000 -0.00000 0.00000 -0.00000 2.77886 R25 2.99257 0.00000 -0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 -0.00000 0.00000 -0.00000 0.00000 2.54414 R27 2.04474 -0.00000 -0.00000 0.00000 -0.00000 2.04474 R28 2.73954 0.00000 -0.00000 0.00000 -0.00000 2.73954 R29 2.55019 0.00000 0.00000 -0.00000 0.00000 2.55019 R30 2.05678 0.00000 0.00000 -0.00000 0.00000 2.05678 R31 2.52315 0.00000 0.00000 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0.00888 0.00000 -0.00000 -0.00000 -0.00000 0.00888 D92 -3.12012 0.00000 -0.00000 0.00000 -0.00000 -3.12012 D93 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D94 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D95 -0.00693 0.00000 0.00000 -0.00000 0.00000 -0.00693 D96 3.13567 -0.00000 -0.00000 0.00000 -0.00000 3.13567 D97 -0.00478 -0.00000 -0.00000 0.00000 -0.00000 -0.00478 D98 -3.14008 -0.00000 -0.00000 0.00000 -0.00000 -3.14008 D99 3.12443 -0.00000 0.00000 -0.00000 0.00000 3.12443 D100 -0.01088 -0.00000 0.00000 -0.00000 0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13395 -0.00000 0.00000 -0.00000 0.00000 3.13395 D104 -0.00421 0.00000 0.00000 -0.00000 0.00000 -0.00421 D105 0.00330 0.00000 0.00000 -0.00000 0.00000 0.00330 D106 -3.14002 0.00000 0.00000 -0.00000 0.00000 -3.14002 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00186 0.00000 0.00000 -0.00000 0.00000 -0.00186 D109 0.00092 -0.00000 -0.00000 0.00000 -0.00000 0.00092 D110 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D111 -3.13895 -0.00000 -0.00000 0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 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 0.000019 0.000004 NO Predicted change in Energy=-3.720340D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695323 5.257304 7.294697 2 9 0 -1.100822 8.022709 3.891089 3 9 0 3.912793 9.708380 3.997465 4 8 0 3.114899 5.640130 4.848019 5 1 0 3.295261 5.419604 3.912537 6 7 0 5.250477 7.453928 0.932532 7 7 0 4.383832 6.031051 2.448310 8 7 0 4.972026 7.081493 3.069401 9 7 0 2.056600 7.510306 8.469259 10 7 0 -0.504655 9.396289 15.391852 11 6 0 4.574683 6.304194 1.169906 12 6 0 5.477652 7.916542 2.150258 13 6 0 4.954543 7.172622 4.519292 14 6 0 3.552138 6.930090 5.046559 15 6 0 2.440567 8.033170 4.940794 16 6 0 1.079877 7.561390 4.598077 17 6 0 0.133642 8.438845 4.214352 18 6 0 0.374086 9.858639 4.381720 19 6 0 1.662521 10.257986 4.341468 20 6 0 2.679091 9.399453 4.452153 21 6 0 3.098872 7.552763 6.298597 22 6 0 2.318471 6.883469 7.359221 23 6 0 1.041606 5.476931 8.864624 24 6 0 1.332585 6.725907 9.338967 25 6 0 0.939177 7.282746 10.647934 26 6 0 0.403089 6.470683 11.655025 27 6 0 0.027915 7.009344 12.875149 28 6 0 0.191193 8.379810 13.107580 29 6 0 0.732382 9.200526 12.112246 30 6 0 1.102044 8.651025 10.894641 31 6 0 -0.193646 8.942256 14.370990 32 1 0 4.213548 5.649984 0.389901 33 1 0 5.989119 8.831487 2.408587 34 1 0 0.850601 6.506710 4.674710 35 1 0 -0.454796 10.488609 4.699062 36 1 0 3.738323 8.328382 6.707346 37 1 0 0.478321 4.686873 9.339043 38 1 0 0.285250 5.404486 11.496226 39 1 0 -0.384978 6.373622 13.649990 40 1 0 0.859441 10.261568 12.294671 41 1 0 1.521737 9.280153 10.118947 42 1 0 5.338650 8.148591 4.802702 43 1 0 5.601558 6.395947 4.935102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201004 0.000000 3 F 5.966656 5.290477 0.000000 4 O 2.854467 4.936062 4.232108 0.000000 5 H 3.745016 5.109028 4.333839 0.977900 0.000000 6 N 7.611926 7.029621 4.033084 4.814727 4.103873 7 N 5.595912 6.010802 4.018022 2.742556 1.924270 8 N 5.649564 6.200044 2.980573 2.947869 2.506850 9 N 2.566347 5.584936 5.317323 4.210812 5.164206 10 N 9.356015 11.597832 12.224701 11.763602 12.729024 11 C 6.848340 6.524530 4.474558 4.012539 3.153006 12 C 6.916849 6.805739 3.011916 4.247654 3.755418 13 C 4.689758 6.146929 2.790629 2.416792 2.488863 14 C 3.361561 4.917212 2.991583 1.376442 1.906190 15 C 3.715061 3.693701 2.421497 2.487965 2.935735 16 C 3.599908 2.338396 3.604958 2.809809 3.156761 17 C 4.695697 1.342226 3.992586 4.137902 4.382093 18 C 5.603872 2.405559 3.562678 5.052258 5.334644 19 C 5.807706 3.582648 2.341822 4.867298 5.124428 20 C 5.119106 4.061769 1.350629 3.805147 4.063256 21 C 2.869024 4.863577 3.256434 2.400542 3.206590 22 C 1.742666 5.001737 4.671551 2.913130 3.869967 23 C 1.714717 5.983898 7.059612 4.523085 5.441085 24 C 2.543111 6.105943 6.639598 4.952189 5.916474 25 C 3.989784 7.096767 7.678205 6.408664 7.374822 26 C 4.706869 8.059109 9.024352 7.374216 8.331599 27 C 6.082051 9.111218 10.059341 8.708561 9.671154 28 C 6.767722 9.313460 9.930237 9.180101 10.146273 29 C 6.299606 8.505018 8.730556 8.433375 9.386104 30 C 4.982862 7.368660 7.522589 7.048313 8.000128 31 C 8.198841 10.559207 11.183014 10.608368 11.574142 32 H 7.360154 6.791957 5.438341 4.591508 3.647643 33 H 7.421963 7.288292 2.757645 4.939304 4.599966 34 H 3.023062 2.592367 4.481782 2.430647 2.781918 35 H 6.223093 2.674105 4.491863 6.022679 6.354240 36 H 3.735017 5.607322 3.046028 3.327530 4.058109 37 H 2.446598 6.580404 8.095900 5.294294 6.157842 38 H 4.434278 8.161765 9.376247 7.229184 8.159212 39 H 6.779644 9.923109 11.079833 9.500624 10.453339 40 H 7.123278 8.914893 8.858476 9.049719 9.981883 41 H 4.918316 6.873515 6.585823 6.600804 7.521220 42 H 5.276685 6.504897 2.261507 3.352536 3.523522 43 H 4.703495 6.975544 3.834488 2.600445 2.705160 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185736 6.622388 6.151590 0.000000 10 N 15.683311 14.239291 13.681927 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815113 15.415073 12 C 1.322301 2.200080 1.340816 7.197110 14.605391 13 C 3.609925 2.432666 1.452857 4.910635 12.367704 14 C 4.481516 2.872435 2.438885 3.779968 11.382653 15 C 4.929227 3.741288 3.288782 3.587601 10.943356 16 C 5.553528 4.228422 4.209036 3.992824 11.062693 17 C 6.158117 5.194274 5.153958 4.760691 11.236576 18 C 6.438845 5.870823 5.529537 5.005346 11.054816 19 C 5.688323 5.371830 4.760366 4.974303 11.293811 20 C 4.773345 4.274068 3.541538 4.482578 11.393562 21 C 5.782199 4.334910 3.762780 2.408299 9.953455 22 C 7.086919 5.395311 5.048082 1.301417 8.877357 23 C 9.194629 7.255798 7.183831 2.306760 7.768977 24 C 9.303120 7.567965 7.258060 1.376907 6.866135 25 C 10.630412 8.981438 8.587115 2.459074 5.390405 26 C 11.808293 10.040079 9.744805 3.736847 4.831878 27 C 13.042197 11.342400 10.981900 4.876310 3.509263 28 C 13.216860 11.692516 11.194062 5.074426 2.595252 29 C 12.183998 10.806032 10.209698 4.228682 3.510612 30 C 10.857539 9.432651 8.869869 2.845153 4.833405 31 C 14.575518 13.098805 12.564733 6.476458 1.159756 32 H 2.150321 2.100299 3.131170 8.566753 16.166471 33 H 2.149884 3.228152 2.129233 7.344519 14.527673 34 H 5.853206 4.203192 4.460217 4.106123 11.182286 35 H 7.479718 6.953275 6.611705 5.421419 10.748554 36 H 6.033221 4.881987 4.038738 2.569392 9.724399 37 H 10.054825 8.033806 8.076881 3.349518 7.731839 38 H 11.850963 9.952676 9.787217 4.090806 5.633324 39 H 13.952031 12.179349 11.880549 5.838950 3.490690 40 H 12.500489 11.281375 10.589232 4.861729 3.493136 41 H 10.081112 8.808344 8.150749 2.477884 5.650069 42 H 3.933008 3.307388 2.068199 4.962146 12.158579 43 H 4.154895 2.792873 2.084976 5.128234 12.475236 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057806 3.615142 1.517752 0.000000 15 C 4.665126 4.126085 2.690405 1.569574 0.000000 16 C 5.054362 5.045630 3.894918 2.590705 1.480375 17 C 5.792084 5.752541 4.993735 3.828188 2.452385 18 C 6.371408 5.898945 5.311704 4.372463 2.813405 19 C 5.845679 4.983873 4.515362 3.891362 2.431944 20 C 4.893571 3.915314 3.184487 2.685756 1.470508 21 C 5.480914 4.795795 2.598836 1.469956 1.583599 22 C 6.613144 6.179074 3.885574 2.621548 2.680580 23 C 8.507390 8.409097 6.088379 4.795004 4.887524 24 C 8.799012 8.383122 6.045445 4.836618 4.720221 25 C 10.198406 9.654530 7.327725 6.190907 5.948845 26 C 11.285727 10.871168 8.492770 7.334806 7.188434 27 C 12.577084 12.064241 9.701478 8.585642 8.356022 28 C 12.885310 12.174735 9.894721 8.853118 8.477985 29 C 11.953528 11.108889 8.921434 7.939133 7.463936 30 C 10.589491 9.805592 7.594241 6.569980 6.133652 31 C 14.281629 13.511550 11.255727 10.248156 9.833316 32 H 1.080193 3.135937 4.463112 4.874485 5.434489 33 H 3.149947 1.079563 2.877022 4.063630 4.431885 34 H 5.117954 5.456197 4.160521 2.759679 2.220107 35 H 7.433703 6.950243 6.347364 5.370227 3.804043 36 H 5.954836 4.895092 2.757273 2.179013 2.211792 37 H 9.280664 9.332883 7.031751 5.736357 5.864530 38 H 11.217915 10.982649 8.579407 7.389062 7.384380 39 H 13.429653 12.999803 10.607476 9.477846 9.305262 40 H 12.378377 11.390177 9.314932 8.419292 7.845076 41 H 9.912726 9.000483 6.897969 5.947642 5.404857 42 H 4.145197 2.666201 1.086451 2.176198 2.903666 43 H 3.903792 3.175361 1.093047 2.120814 3.559831 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770731 2.379686 1.349504 0.000000 20 C 2.440749 2.731049 2.351353 1.335195 0.000000 21 C 2.639733 3.731194 4.051659 3.634789 2.644964 22 C 3.101227 4.133143 4.636570 4.574327 3.861511 23 C 4.748669 5.587697 6.304076 6.610821 6.126780 24 C 4.820574 5.534736 5.941972 6.128575 5.730783 25 C 6.057905 6.586079 6.798529 7.010477 6.774618 26 C 7.172740 7.701290 8.023718 8.331743 8.101805 27 C 8.361896 8.778614 8.965303 9.276277 9.148126 28 C 8.594836 8.893610 8.852175 9.084991 9.063427 29 C 7.698718 7.957096 7.766758 7.897365 7.906091 30 C 6.390189 6.753450 6.663813 6.770564 6.674794 31 C 9.951807 10.174371 10.047267 10.284347 10.336584 32 H 5.584095 6.248985 6.956211 6.584551 5.737157 33 H 5.523376 6.140160 6.039610 4.948776 3.931289 34 H 1.082030 2.111659 3.398285 3.852575 3.429412 35 H 3.306665 2.186947 1.088400 2.159651 3.326932 36 H 3.479171 4.384170 4.366728 3.691842 2.712021 37 H 5.576870 6.360704 7.164712 7.577294 7.136771 38 H 7.271047 7.890248 8.394259 8.754650 8.444478 39 H 9.246282 9.672920 9.930879 10.292187 10.156002 40 H 8.159479 8.315086 7.938054 7.993646 8.096879 41 H 5.799085 6.123630 5.879415 5.861334 5.785002 42 H 4.303932 5.246190 5.267673 4.263356 2.959863 43 H 4.681607 5.881413 6.294675 5.548311 4.218423 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367337 0.000000 25 C 4.863530 3.588525 2.540011 1.475884 0.000000 26 C 6.093395 4.721547 3.030113 2.508630 1.400381 27 C 7.278538 5.973939 4.411368 3.779826 2.421907 28 C 7.449889 6.309356 5.210814 4.270903 2.795154 29 C 6.489523 5.520479 4.950539 3.764978 2.421746 30 C 5.130021 4.135595 3.768222 2.485830 1.399849 31 C 8.828073 7.727499 6.622265 5.706385 4.230650 32 H 6.306803 7.326952 9.050530 9.462735 10.891037 33 H 5.012070 6.463529 8.798372 8.610862 9.787102 34 H 2.964113 3.082724 4.318832 4.694215 6.024076 35 H 4.879166 5.269202 6.686408 6.235493 6.899986 36 H 1.085153 2.128074 4.478494 3.909084 4.945383 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288634 4.841094 2.739097 2.738034 2.162194 39 H 8.220132 6.866029 5.073355 4.653928 3.404737 40 H 6.950221 6.156215 5.889920 4.632596 3.404626 41 H 4.479543 3.740985 4.033405 2.677372 2.146821 42 H 2.758499 4.154251 6.488572 6.216935 7.366939 43 H 3.075838 4.110072 6.089244 6.142234 7.427023 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454822 3.721374 32 H 11.920410 13.238157 13.615089 12.733352 11.359458 33 H 11.057746 12.182162 12.177373 11.042213 9.794344 34 H 6.994738 8.256916 8.663522 7.911231 6.583985 35 H 8.078683 8.898691 8.692957 7.617339 6.647230 36 H 6.249349 7.317703 7.317634 6.245740 4.958579 37 H 2.924279 4.254501 5.284136 5.303609 4.303884 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147174 1.083975 2.156611 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609847 9.729655 9.773472 8.703660 7.437270 43 H 8.496295 9.720396 9.999858 9.115149 7.800455 31 32 33 34 35 31 C 0.000000 32 H 15.024422 0.000000 33 H 13.466177 4.165298 0.000000 34 H 10.051875 5.513890 6.078180 0.000000 35 H 9.798244 7.985901 7.036787 4.190487 0.000000 36 H 8.635314 6.878210 4.878373 3.973542 5.126600 37 H 6.624221 9.745084 9.776398 5.020599 7.487342 38 H 4.583604 11.783135 11.263377 6.933081 8.520412 39 H 2.674757 14.053472 13.154443 9.060907 9.851757 40 H 2.675944 13.200011 11.229131 8.494872 7.711811 41 H 4.597454 10.727456 8.922357 6.146717 5.894251 42 H 11.080989 5.194392 2.573178 4.780663 6.249035 43 H 11.362396 4.810601 3.530628 4.759376 7.313345 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588343 2.281597 0.000000 39 H 8.308009 4.708999 2.455022 0.000000 40 H 6.575969 6.321251 4.955649 4.301348 0.000000 41 H 4.178294 4.774432 4.294951 4.954973 2.477011 42 H 2.494201 7.495644 8.824411 10.685735 8.980956 43 H 3.216644 6.968730 8.502616 10.573003 9.570473 41 42 43 41 H 0.000000 42 H 6.641665 0.000000 43 H 7.199710 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248765 0.0642522 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8929957904 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8588786604 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000004 -0.000002 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1785. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3458 1171. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2120. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3405 2647. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001549 -0.000000306 0.000000092 2 9 -0.000000174 -0.000002260 -0.000000096 3 9 -0.000001309 0.000001011 -0.000000086 4 8 0.000001357 0.000000543 0.000000120 5 1 0.000001525 0.000000618 0.000000117 6 7 0.000000278 0.000001791 0.000000096 7 7 0.000001207 0.000001268 0.000000143 8 7 0.000000441 0.000001678 0.000000097 9 7 -0.000000031 0.000000014 0.000000026 10 7 -0.000001453 -0.000001440 -0.000000270 11 6 0.000001044 0.000001327 0.000000147 12 6 -0.000000097 0.000002008 0.000000111 13 6 0.000000351 0.000001750 0.000000099 14 6 0.000000472 0.000000824 0.000000072 15 6 -0.000000172 0.000000063 -0.000000006 16 6 0.000000082 -0.000000820 -0.000000080 17 6 -0.000000528 -0.000001502 -0.000000109 18 6 -0.000001447 -0.000001233 -0.000000108 19 6 -0.000001688 -0.000000433 -0.000000101 20 6 -0.000001071 0.000000268 -0.000000075 21 6 0.000000035 0.000000603 0.000000005 22 6 0.000000453 0.000000108 0.000000011 23 6 0.000001336 -0.000000632 0.000000068 24 6 0.000000478 -0.000000465 0.000000033 25 6 0.000000083 -0.000000663 -0.000000016 26 6 0.000000634 -0.000000951 -0.000000065 27 6 0.000000186 -0.000001362 -0.000000099 28 6 -0.000000688 -0.000001099 -0.000000238 29 6 -0.000001169 -0.000000613 -0.000000282 30 6 -0.000000838 -0.000000578 -0.000000113 31 6 -0.000001248 -0.000001061 0.000000286 32 1 0.000001499 0.000001075 0.000000145 33 1 -0.000000682 0.000002337 0.000000065 34 1 0.000000793 -0.000000954 -0.000000018 35 1 -0.000001832 -0.000001832 -0.000000154 36 1 -0.000000471 0.000001034 0.000000027 37 1 0.000001845 -0.000001002 0.000000065 38 1 0.000001309 -0.000001030 0.000000050 39 1 0.000000576 -0.000001402 0.000000013 40 1 -0.000001958 -0.000000599 -0.000000135 41 1 -0.000001233 -0.000000285 -0.000000078 42 1 -0.000000295 0.000002014 0.000000083 43 1 0.000000848 0.000002187 0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002337 RMS 0.000000920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000357 RMS 0.000000047 Search for a local minimum. Step number 203 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= -2.59D-11 DEPred=-3.72D-11 R= 6.97D-01 Trust test= 6.97D-01 RLast= 6.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-4.82878155D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62944 0.37056 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000925 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 -0.00000 -0.00000 3.29316 R2 3.24035 0.00000 0.00000 0.00000 0.00000 3.24035 R3 2.53644 -0.00000 -0.00000 0.00000 0.00000 2.53644 R4 2.55232 0.00000 -0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 0.00000 -0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 0.00000 0.00000 -0.00000 0.00000 2.60110 R7 2.55982 0.00000 0.00000 -0.00000 0.00000 2.55982 R8 2.49879 0.00000 0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 -0.00000 0.00000 -0.00000 0.00000 2.55997 R10 2.49655 -0.00000 -0.00000 0.00000 -0.00000 2.49655 R11 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 -0.00000 -0.00000 0.00000 0.00000 2.74550 R13 2.45932 0.00000 0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 0.00000 -0.00000 0.00000 0.00000 2.60198 R15 2.19162 -0.00000 -0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 0.00000 0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 -0.00000 -0.00000 0.00000 0.00000 2.86814 R19 2.05309 0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R21 2.96606 0.00000 -0.00000 0.00000 -0.00000 2.96606 R22 2.77782 0.00000 0.00000 -0.00000 0.00000 2.77782 R23 2.79750 0.00000 0.00000 -0.00000 0.00000 2.79750 R24 2.77886 0.00000 0.00000 0.00000 0.00000 2.77886 R25 2.99257 -0.00000 0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 0.00000 -0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 -0.00000 0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R29 2.55019 -0.00000 -0.00000 0.00000 -0.00000 2.55019 R30 2.05678 0.00000 -0.00000 0.00000 -0.00000 2.05678 R31 2.52315 0.00000 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00092 D110 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 0.00000 0.00000 -0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 -0.00000 0.00000 0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-9.211832D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695334 5.257301 7.294698 2 9 0 -1.100827 8.022719 3.891115 3 9 0 3.912791 9.708378 3.997454 4 8 0 3.114899 5.640130 4.848016 5 1 0 3.295260 5.419604 3.912534 6 7 0 5.250476 7.453922 0.932526 7 7 0 4.383830 6.031048 2.448306 8 7 0 4.972025 7.081490 3.069396 9 7 0 2.056604 7.510306 8.469257 10 7 0 -0.504671 9.396292 15.391843 11 6 0 4.574682 6.304189 1.169902 12 6 0 5.477652 7.916538 2.150252 13 6 0 4.954544 7.172622 4.519287 14 6 0 3.552140 6.930089 5.046557 15 6 0 2.440570 8.033170 4.940796 16 6 0 1.079876 7.561394 4.598086 17 6 0 0.133640 8.438851 4.214371 18 6 0 0.374088 9.858645 4.381742 19 6 0 1.662524 10.257988 4.341481 20 6 0 2.679094 9.399454 4.452155 21 6 0 3.098878 7.552762 6.298597 22 6 0 2.318477 6.883467 7.359221 23 6 0 1.041615 5.476928 8.864625 24 6 0 1.332589 6.725906 9.338966 25 6 0 0.939178 7.282746 10.647932 26 6 0 0.403092 6.470682 11.655023 27 6 0 0.027914 7.009344 12.875146 28 6 0 0.191185 8.379812 13.107574 29 6 0 0.732372 9.200528 12.112239 30 6 0 1.102039 8.651026 10.894636 31 6 0 -0.193658 8.942258 14.370982 32 1 0 4.213547 5.649978 0.389898 33 1 0 5.989120 8.831483 2.408580 34 1 0 0.850600 6.506714 4.674716 35 1 0 -0.454790 10.488616 4.699093 36 1 0 3.738331 8.328379 6.707345 37 1 0 0.478331 4.686869 9.339045 38 1 0 0.285258 5.404484 11.496227 39 1 0 -0.384978 6.373622 13.649988 40 1 0 0.859426 10.261571 12.294662 41 1 0 1.521730 9.280155 10.118941 42 1 0 5.338651 8.148591 4.802696 43 1 0 5.601559 6.395947 4.935097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201003 0.000000 3 F 5.966659 5.290475 0.000000 4 O 2.854466 4.936065 4.232107 0.000000 5 H 3.745015 5.109036 4.333837 0.977900 0.000000 6 N 7.611926 7.029640 4.033082 4.814727 4.103873 7 N 5.595910 6.010816 4.018020 2.742555 1.924270 8 N 5.649562 6.200054 2.980571 2.947868 2.506849 9 N 2.566347 5.584919 5.317328 4.210812 5.164206 10 N 9.356015 11.597795 12.224708 11.763602 12.729024 11 C 6.848339 6.524550 4.474556 4.012538 3.153006 12 C 6.916849 6.805753 3.011915 4.247654 3.755417 13 C 4.689755 6.146932 2.790630 2.416792 2.488864 14 C 3.361560 4.917213 2.991584 1.376442 1.906190 15 C 3.715062 3.693701 2.421498 2.487965 2.935736 16 C 3.599910 2.338396 3.604956 2.809811 3.156765 17 C 4.695697 1.342226 3.992585 4.137905 4.382100 18 C 5.603871 2.405559 3.562678 5.052260 5.334649 19 C 5.807706 3.582648 2.341822 4.867298 5.124430 20 C 5.119108 4.061769 1.350629 3.805148 4.063257 21 C 2.869023 4.863574 3.256439 2.400542 3.206591 22 C 1.742666 5.001729 4.671556 2.913130 3.869967 23 C 1.714717 5.983888 7.059616 4.523084 5.441084 24 C 2.543111 6.105925 6.639603 4.952188 5.916474 25 C 3.989784 7.096743 7.678211 6.408664 7.374822 26 C 4.706869 8.059085 9.024357 7.374216 8.331598 27 C 6.082050 9.111191 10.059347 8.708561 9.671154 28 C 6.767722 9.313427 9.930243 9.180101 10.146273 29 C 6.299606 8.504983 8.730562 8.433375 9.386104 30 C 4.982862 7.368629 7.522595 7.048313 8.000128 31 C 8.198841 10.559172 11.183021 10.608369 11.574142 32 H 7.360154 6.791980 5.438338 4.591508 3.647642 33 H 7.421962 7.288303 2.757645 4.939305 4.599965 34 H 3.023064 2.592368 4.481780 2.430649 2.781922 35 H 6.223090 2.674105 4.491863 6.022680 6.354245 36 H 3.735016 5.607319 3.046037 3.327530 4.058109 37 H 2.446598 6.580393 8.095904 5.294292 6.157840 38 H 4.434278 8.161747 9.376252 7.229184 8.159211 39 H 6.779644 9.923082 11.079839 9.500624 10.453339 40 H 7.123278 8.914855 8.858483 9.049719 9.981883 41 H 4.918316 6.873483 6.585830 6.600804 7.521219 42 H 5.276683 6.504898 2.261509 3.352536 3.523522 43 H 4.703491 6.975548 3.834490 2.600446 2.705162 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185738 6.622389 6.151591 0.000000 10 N 15.683315 14.239293 13.681930 7.618351 0.000000 11 C 1.354596 1.321116 2.090491 7.815115 15.415075 12 C 1.322301 2.200080 1.340816 7.197112 14.605396 13 C 3.609925 2.432666 1.452857 4.910637 12.367708 14 C 4.481517 2.872436 2.438886 3.779968 11.382654 15 C 4.929232 3.741291 3.288784 3.587598 10.943351 16 C 5.553538 4.228430 4.209041 3.992815 11.062678 17 C 6.158133 5.194287 5.153966 4.760677 11.236548 18 C 6.438862 5.870835 5.529545 5.005331 11.054787 19 C 5.688336 5.371838 4.760372 4.974294 11.293793 20 C 4.773352 4.274072 3.541541 4.482575 11.393557 21 C 5.782202 4.334911 3.762780 2.408299 9.953457 22 C 7.086920 5.395311 5.048082 1.301417 8.877358 23 C 9.194629 7.255797 7.183831 2.306760 7.768977 24 C 9.303122 7.567965 7.258061 1.376907 6.866135 25 C 10.630414 8.981438 8.587117 2.459074 5.390405 26 C 11.808295 10.040079 9.744805 3.736846 4.831879 27 C 13.042199 11.342400 10.981902 4.876310 3.509264 28 C 13.216863 11.692517 11.194065 5.074427 2.595252 29 C 12.184001 10.806033 10.209701 4.228683 3.510613 30 C 10.857542 9.432652 8.869871 2.845153 4.833406 31 C 14.575522 13.098807 12.564736 6.476459 1.159755 32 H 2.150321 2.100299 3.131170 8.566754 16.166472 33 H 2.149884 3.228152 2.129233 7.344522 14.527679 34 H 5.853213 4.203198 4.460221 4.106115 11.182273 35 H 7.479736 6.953286 6.611712 5.421399 10.748514 36 H 6.033223 4.881988 4.038738 2.569394 9.724403 37 H 10.054825 8.033804 8.076880 3.349518 7.731839 38 H 11.850964 9.952675 9.787217 4.090806 5.633325 39 H 13.952032 12.179349 11.880551 5.838950 3.490690 40 H 12.500493 11.281377 10.589236 4.861729 3.493136 41 H 10.081115 8.808345 8.150751 2.477884 5.650070 42 H 3.933008 3.307389 2.068199 4.962148 12.158585 43 H 4.154894 2.792874 2.084976 5.128235 12.475242 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057807 3.615143 1.517752 0.000000 15 C 4.665131 4.126088 2.690405 1.569573 0.000000 16 C 5.054372 5.045637 3.894920 2.590706 1.480375 17 C 5.792100 5.752553 4.993738 3.828189 2.452385 18 C 6.371425 5.898957 5.311705 4.372462 2.813404 19 C 5.845691 4.983882 4.515363 3.891361 2.431944 20 C 4.893578 3.915319 3.184487 2.685756 1.470508 21 C 5.480916 4.795796 2.598835 1.469956 1.583599 22 C 6.613145 6.179076 3.885573 2.621548 2.680579 23 C 8.507390 8.409097 6.088378 4.795003 4.887523 24 C 8.799012 8.383123 6.045446 4.836618 4.720219 25 C 10.198407 9.654533 7.327727 6.190908 5.948842 26 C 11.285727 10.871170 8.492771 7.334806 7.188430 27 C 12.577085 12.064244 9.701480 8.585642 8.356018 28 C 12.885312 12.174738 9.894724 8.853118 8.477980 29 C 11.953529 11.108893 8.921438 7.939134 7.463931 30 C 10.589492 9.805596 7.594244 6.569981 6.133647 31 C 14.281631 13.511554 11.255731 10.248158 9.833311 32 H 1.080193 3.135937 4.463112 4.874486 5.434494 33 H 3.149947 1.079563 2.877022 4.063631 4.431888 34 H 5.117961 5.456202 4.160522 2.759679 2.220107 35 H 7.433721 6.950255 6.347364 5.370226 3.804042 36 H 5.954838 4.895094 2.757271 2.179014 2.211793 37 H 9.280663 9.332883 7.031750 5.736357 5.864530 38 H 11.217915 10.982650 8.579407 7.389061 7.384378 39 H 13.429653 12.999805 10.607478 9.477846 9.305259 40 H 12.378379 11.390181 9.314937 8.419294 7.845070 41 H 9.912728 9.000487 6.897973 5.947643 5.404852 42 H 4.145197 2.666201 1.086451 2.176198 2.903664 43 H 3.903792 3.175360 1.093047 2.120814 3.559830 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449705 0.000000 19 C 2.770731 2.379685 1.349504 0.000000 20 C 2.440749 2.731050 2.351354 1.335195 0.000000 21 C 2.639731 3.731191 4.051655 3.634786 2.644964 22 C 3.101223 4.133136 4.636563 4.574322 3.861510 23 C 4.748665 5.587689 6.304068 6.610817 6.126780 24 C 4.820565 5.534721 5.941957 6.128566 5.730781 25 C 6.057894 6.586059 6.798509 7.010465 6.774615 26 C 7.172730 7.701272 8.023699 8.331732 8.101802 27 C 8.361884 8.778593 8.965281 9.276264 9.148122 28 C 8.594822 8.893585 8.852149 9.084975 9.063422 29 C 7.698703 7.957070 7.766729 7.897347 7.906085 30 C 6.390175 6.753425 6.663786 6.770548 6.674789 31 C 9.951793 10.174345 10.047239 10.284331 10.336579 32 H 5.584107 6.249004 6.956230 6.584564 5.737164 33 H 5.523381 6.140170 6.039620 4.948784 3.931293 34 H 1.082030 2.111659 3.398285 3.852574 3.429412 35 H 3.306665 2.186948 1.088400 2.159651 3.326932 36 H 3.479170 4.384167 4.366723 3.691840 2.712022 37 H 5.576866 6.360697 7.164704 7.577290 7.136771 38 H 7.271040 7.890234 8.394244 8.754642 8.444476 39 H 9.246271 9.672900 9.930858 10.292175 10.155999 40 H 8.159463 8.315057 7.938022 7.993627 8.096872 41 H 5.799070 6.123605 5.879386 5.861316 5.784996 42 H 4.303931 5.246190 5.267672 4.263354 2.959861 43 H 4.681609 5.881415 6.294675 5.548310 4.218423 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367337 0.000000 25 C 4.863530 3.588525 2.540011 1.475884 0.000000 26 C 6.093395 4.721547 3.030112 2.508630 1.400381 27 C 7.278538 5.973939 4.411368 3.779826 2.421907 28 C 7.449890 6.309357 5.210814 4.270903 2.795154 29 C 6.489524 5.520479 4.950538 3.764978 2.421746 30 C 5.130022 4.135595 3.768222 2.485830 1.399849 31 C 8.828074 7.727499 6.622265 5.706385 4.230650 32 H 6.306806 7.326954 9.050530 9.462735 10.891037 33 H 5.012071 6.463531 8.798373 8.610865 9.787105 34 H 2.964112 3.082722 4.318828 4.694208 6.024066 35 H 4.879160 5.269192 6.686396 6.235474 6.899958 36 H 1.085153 2.128074 4.478494 3.909085 4.945385 37 H 4.932031 3.482942 1.080072 2.210753 2.943491 38 H 6.288634 4.841094 2.739097 2.738034 2.162194 39 H 8.220132 6.866029 5.073355 4.653928 3.404737 40 H 6.950222 6.156216 5.889920 4.632596 3.404626 41 H 4.479543 3.740985 4.033405 2.677372 2.146821 42 H 2.758498 4.154251 6.488572 6.216937 7.366942 43 H 3.075836 4.110071 6.089243 6.142234 7.427025 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920410 13.238158 13.615090 12.733353 11.359458 33 H 11.057749 12.182166 12.177378 11.042219 9.794349 34 H 6.994730 8.256906 8.663510 7.911217 6.583973 35 H 8.078658 8.898661 8.692921 7.617300 6.647195 36 H 6.249350 7.317706 7.317638 6.245744 4.958583 37 H 2.924279 4.254501 5.284136 5.303609 4.303884 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406544 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871012 3.393065 2.145382 1.083350 42 H 8.609849 9.729658 9.773477 8.703665 7.437274 43 H 8.496296 9.720399 9.999862 9.115154 7.800460 31 32 33 34 35 31 C 0.000000 32 H 15.024423 0.000000 33 H 13.466183 4.165298 0.000000 34 H 10.051862 5.513899 6.078184 0.000000 35 H 9.798206 7.985922 7.036797 4.190487 0.000000 36 H 8.635318 6.878212 4.878375 3.973542 5.126593 37 H 6.624221 9.745083 9.776398 5.020595 7.487331 38 H 4.583604 11.783135 11.263378 6.933075 8.520392 39 H 2.674758 14.053472 13.154446 9.060897 9.851729 40 H 2.675944 13.200012 11.229138 8.494857 7.711768 41 H 4.597454 10.727457 8.922362 6.146704 5.894214 42 H 11.080995 5.194392 2.573178 4.780663 6.249032 43 H 11.362402 4.810601 3.530627 4.759379 7.313344 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588343 2.281597 0.000000 39 H 8.308011 4.708999 2.455022 0.000000 40 H 6.575974 6.321250 4.955649 4.301348 0.000000 41 H 4.178299 4.774431 4.294951 4.954973 2.477011 42 H 2.494200 7.495644 8.824412 10.685738 8.980962 43 H 3.216641 6.968728 8.502616 10.573005 9.570479 41 42 43 41 H 0.000000 42 H 6.641670 0.000000 43 H 7.199715 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248768 0.0642523 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8931587931 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8590416622 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2682 635. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2359 1841. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001469 -0.000000258 0.000000069 2 9 -0.000000206 -0.000002304 -0.000000173 3 9 -0.000001300 0.000001070 0.000000077 4 8 0.000001366 0.000000580 0.000000109 5 1 0.000001535 0.000000625 0.000000128 6 7 0.000000279 0.000001788 0.000000090 7 7 0.000001137 0.000001282 0.000000135 8 7 0.000000488 0.000001688 0.000000117 9 7 0.000000097 -0.000000049 -0.000000006 10 7 -0.000001431 -0.000001403 -0.000000122 11 6 0.000001046 0.000001390 0.000000137 12 6 -0.000000055 0.000001935 0.000000064 13 6 0.000000334 0.000001742 0.000000117 14 6 0.000000502 0.000000769 0.000000123 15 6 -0.000000287 0.000000194 0.000000029 16 6 0.000000104 -0.000000813 0.000000046 17 6 -0.000000401 -0.000001436 -0.000000123 18 6 -0.000001397 -0.000001322 -0.000000224 19 6 -0.000001645 -0.000000481 -0.000000146 20 6 -0.000001167 0.000000185 -0.000000091 21 6 0.000000043 0.000000618 0.000000043 22 6 0.000000449 0.000000135 0.000000020 23 6 0.000001324 -0.000000671 0.000000043 24 6 0.000000464 -0.000000434 0.000000015 25 6 0.000000066 -0.000000639 -0.000000032 26 6 0.000000542 -0.000000944 0.000000001 27 6 0.000000185 -0.000001082 -0.000000026 28 6 -0.000000706 -0.000001037 -0.000000072 29 6 -0.000001223 -0.000000772 -0.000000043 30 6 -0.000000819 -0.000000532 -0.000000058 31 6 -0.000001125 -0.000001285 -0.000000262 32 1 0.000001478 0.000001088 0.000000147 33 1 -0.000000671 0.000002336 0.000000072 34 1 0.000000775 -0.000000968 0.000000017 35 1 -0.000001859 -0.000001797 -0.000000274 36 1 -0.000000508 0.000001023 0.000000013 37 1 0.000001829 -0.000001016 0.000000074 38 1 0.000001266 -0.000001052 0.000000019 39 1 0.000000577 -0.000001387 -0.000000046 40 1 -0.000001905 -0.000000650 -0.000000145 41 1 -0.000001201 -0.000000288 -0.000000096 42 1 -0.000000300 0.000001996 0.000000067 43 1 0.000000851 0.000002173 0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002336 RMS 0.000000914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000065 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= 0.00D+00 DEPred=-9.21D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 2.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-1.36223886D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37701 0.62299 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000811 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 0.00000 -0.00000 0.00000 3.29316 R2 3.24035 0.00000 -0.00000 0.00000 0.00000 3.24035 R3 2.53644 0.00000 -0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 -0.00000 0.00000 -0.00000 0.00000 2.55232 R5 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 -0.00000 -0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 -0.00000 -0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 -0.00000 0.00000 -0.00000 0.00000 2.49879 R9 2.55997 -0.00000 -0.00000 0.00000 0.00000 2.55997 R10 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 0.00000 -0.00000 0.00000 0.00000 2.74550 R13 2.45932 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0.00000 2.52315 R32 2.79137 -0.00000 -0.00000 -0.00000 -0.00000 2.79137 R33 2.05064 -0.00000 0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 0.00000 0.00000 -0.00000 0.00000 2.58389 R35 2.04104 0.00000 0.00000 -0.00000 0.00000 2.04104 R36 2.78902 0.00000 0.00000 -0.00000 0.00000 2.78902 R37 2.64634 0.00000 0.00000 -0.00000 -0.00000 2.64634 R38 2.64533 -0.00000 -0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 -0.00000 -0.00000 0.00000 0.00000 2.61822 R40 2.04918 0.00000 0.00000 -0.00000 0.00000 2.04918 R41 2.64485 -0.00000 -0.00000 0.00000 -0.00000 2.64485 R42 2.04842 -0.00000 -0.00000 0.00000 0.00000 2.04842 R43 2.64369 -0.00000 -0.00000 0.00000 0.00000 2.64369 R44 2.71270 -0.00000 -0.00000 0.00000 0.00000 2.71270 R45 2.61928 -0.00000 -0.00000 0.00000 0.00000 2.61928 R46 2.04862 -0.00000 -0.00000 0.00000 0.00000 2.04862 R47 2.04723 0.00000 0.00000 -0.00000 0.00000 2.04723 A1 1.55370 0.00000 0.00000 0.00000 0.00000 1.55370 A2 1.86579 -0.00000 -0.00000 0.00000 0.00000 1.86579 A3 1.79392 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0.00000 -0.00000 -0.00186 D109 0.00092 -0.00000 0.00000 0.00000 0.00000 0.00092 D110 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D111 -3.13895 -0.00000 -0.00000 0.00000 0.00000 -3.13895 D112 0.00163 0.00000 -0.00000 0.00000 0.00000 0.00163 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=-1.256422D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695322 5.257305 7.294695 2 9 0 -1.100824 8.022712 3.891092 3 9 0 3.912792 9.708381 3.997462 4 8 0 3.114899 5.640130 4.848018 5 1 0 3.295263 5.419603 3.912537 6 7 0 5.250477 7.453925 0.932531 7 7 0 4.383836 6.031048 2.448311 8 7 0 4.972027 7.081492 3.069400 9 7 0 2.056600 7.510306 8.469258 10 7 0 -0.504655 9.396288 15.391852 11 6 0 4.574687 6.304189 1.169906 12 6 0 5.477651 7.916541 2.150257 13 6 0 4.954543 7.172623 4.519291 14 6 0 3.552138 6.930090 5.046559 15 6 0 2.440567 8.033170 4.940793 16 6 0 1.079876 7.561391 4.598077 17 6 0 0.133641 8.438847 4.214355 18 6 0 0.374086 9.858641 4.381726 19 6 0 1.662521 10.257987 4.341472 20 6 0 2.679091 9.399454 4.452153 21 6 0 3.098872 7.552764 6.298597 22 6 0 2.318470 6.883469 7.359220 23 6 0 1.041605 5.476931 8.864623 24 6 0 1.332585 6.725907 9.338966 25 6 0 0.939177 7.282746 10.647934 26 6 0 0.403090 6.470682 11.655024 27 6 0 0.027916 7.009343 12.875149 28 6 0 0.191193 8.379810 13.107579 29 6 0 0.732381 9.200526 12.112245 30 6 0 1.102043 8.651025 10.894640 31 6 0 -0.193646 8.942256 14.370989 32 1 0 4.213554 5.649977 0.389902 33 1 0 5.989115 8.831488 2.408585 34 1 0 0.850601 6.506711 4.674707 35 1 0 -0.454795 10.488611 4.699071 36 1 0 3.738323 8.328383 6.707345 37 1 0 0.478320 4.686873 9.339042 38 1 0 0.285252 5.404485 11.496226 39 1 0 -0.384976 6.373621 13.649990 40 1 0 0.859439 10.261568 12.294670 41 1 0 1.521736 9.280154 10.118946 42 1 0 5.338649 8.148592 4.802701 43 1 0 5.601558 6.395949 4.935103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201001 0.000000 3 F 5.966657 5.290476 0.000000 4 O 2.854467 4.936064 4.232108 0.000000 5 H 3.745016 5.109032 4.333840 0.977900 0.000000 6 N 7.611925 7.029625 4.033085 4.814726 4.103872 7 N 5.595912 6.010810 4.018026 2.742556 1.924270 8 N 5.649564 6.200047 2.980574 2.947868 2.506849 9 N 2.566347 5.584934 5.317325 4.210811 5.164206 10 N 9.356016 11.597827 12.224703 11.763602 12.729024 11 C 6.848339 6.524538 4.474560 4.012538 3.153005 12 C 6.916848 6.805741 3.011916 4.247653 3.755416 13 C 4.689758 6.146930 2.790630 2.416792 2.488863 14 C 3.361561 4.917212 2.991584 1.376442 1.906190 15 C 3.715060 3.693701 2.421497 2.487965 2.935736 16 C 3.599908 2.338396 3.604957 2.809810 3.156763 17 C 4.695695 1.342226 3.992586 4.137903 4.382097 18 C 5.603869 2.405559 3.562678 5.052259 5.334648 19 C 5.807703 3.582648 2.341822 4.867298 5.124430 20 C 5.119105 4.061768 1.350629 3.805148 4.063257 21 C 2.869024 4.863576 3.256435 2.400542 3.206591 22 C 1.742666 5.001735 4.671553 2.913130 3.869967 23 C 1.714717 5.983895 7.059613 4.523085 5.441085 24 C 2.543111 6.105940 6.639600 4.952189 5.916474 25 C 3.989784 7.096764 7.678207 6.408664 7.374822 26 C 4.706869 8.059106 9.024354 7.374216 8.331598 27 C 6.082051 9.111215 10.059343 8.708561 9.671154 28 C 6.767722 9.313455 9.930239 9.180101 10.146274 29 C 6.299606 8.505013 8.730558 8.433375 9.386104 30 C 4.982862 7.368655 7.522591 7.048313 8.000129 31 C 8.198841 10.559203 11.183016 10.608368 11.574143 32 H 7.360153 6.791967 5.438344 4.591508 3.647642 33 H 7.421962 7.288290 2.757642 4.939303 4.599964 34 H 3.023062 2.592368 4.481781 2.430647 2.781920 35 H 6.223088 2.674105 4.491863 6.022679 6.354243 36 H 3.735017 5.607321 3.046031 3.327530 4.058109 37 H 2.446598 6.580400 8.095901 5.294294 6.157842 38 H 4.434278 8.161763 9.376248 7.229184 8.159211 39 H 6.779644 9.923106 11.079835 9.500624 10.453339 40 H 7.123278 8.914887 8.858478 9.049719 9.981884 41 H 4.918316 6.873510 6.585825 6.600804 7.521220 42 H 5.276686 6.504897 2.261508 3.352536 3.523521 43 H 4.703495 6.975546 3.834489 2.600446 2.705160 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185736 6.622389 6.151590 0.000000 10 N 15.683312 14.239293 13.681928 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815114 15.415075 12 C 1.322301 2.200080 1.340816 7.197110 14.605392 13 C 3.609925 2.432666 1.452857 4.910635 12.367704 14 C 4.481515 2.872436 2.438885 3.779968 11.382653 15 C 4.929227 3.741291 3.288783 3.587601 10.943357 16 C 5.553529 4.228427 4.209037 3.992824 11.062693 17 C 6.158120 5.194282 5.153961 4.760689 11.236572 18 C 6.438850 5.870831 5.529541 5.005342 11.054810 19 C 5.688328 5.371837 4.760370 4.974300 11.293807 20 C 4.773347 4.274073 3.541540 4.482578 11.393562 21 C 5.782200 4.334911 3.762780 2.408299 9.953456 22 C 7.086918 5.395312 5.048082 1.301417 8.877357 23 C 9.194628 7.255799 7.183831 2.306760 7.768977 24 C 9.303120 7.567965 7.258060 1.376907 6.866135 25 C 10.630412 8.981439 8.587115 2.459074 5.390406 26 C 11.808293 10.040079 9.744804 3.736846 4.831879 27 C 13.042197 11.342401 10.981900 4.876310 3.509264 28 C 13.216861 11.692517 11.194063 5.074427 2.595252 29 C 12.183998 10.806033 10.209699 4.228683 3.510613 30 C 10.857540 9.432652 8.869870 2.845153 4.833406 31 C 14.575519 13.098807 12.564734 6.476459 1.159755 32 H 2.150321 2.100299 3.131170 8.566754 16.166473 33 H 2.149884 3.228152 2.129233 7.344519 14.527673 34 H 5.853204 4.203195 4.460217 4.106125 11.182289 35 H 7.479724 6.953283 6.611708 5.421412 10.748545 36 H 6.033222 4.881989 4.038738 2.569392 9.724399 37 H 10.054824 8.033806 8.076881 3.349518 7.731839 38 H 11.850963 9.952675 9.787216 4.090806 5.633325 39 H 13.952031 12.179349 11.880549 5.838950 3.490690 40 H 12.500491 11.281377 10.589233 4.861729 3.493136 41 H 10.081113 8.808346 8.150749 2.477884 5.650070 42 H 3.933008 3.307389 2.068199 4.962146 12.158580 43 H 4.154895 2.792872 2.084976 5.128233 12.475235 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057806 3.615141 1.517752 0.000000 15 C 4.665129 4.126084 2.690405 1.569574 0.000000 16 C 5.054365 5.045629 3.894919 2.590706 1.480375 17 C 5.792091 5.752542 4.993736 3.828189 2.452385 18 C 6.371417 5.898947 5.311704 4.372462 2.813405 19 C 5.845687 4.983875 4.515363 3.891362 2.431944 20 C 4.893576 3.915315 3.184488 2.685756 1.470508 21 C 5.480915 4.795794 2.598836 1.469956 1.583599 22 C 6.613144 6.179074 3.885574 2.621548 2.680580 23 C 8.507390 8.409097 6.088379 4.795004 4.887524 24 C 8.799012 8.383121 6.045445 4.836618 4.720221 25 C 10.198407 9.654530 7.327725 6.190907 5.948846 26 C 11.285727 10.871167 8.492769 7.334806 7.188434 27 C 12.577085 12.064241 9.701477 8.585642 8.356022 28 C 12.885311 12.174735 9.894720 8.853118 8.477986 29 C 11.953529 11.108889 8.921434 7.939133 7.463936 30 C 10.589492 9.805592 7.594241 6.569980 6.133652 31 C 14.281631 13.511550 11.255727 10.248157 9.833317 32 H 1.080193 3.135937 4.463112 4.874486 5.434492 33 H 3.149947 1.079563 2.877022 4.063629 4.431883 34 H 5.117954 5.456195 4.160521 2.759679 2.220107 35 H 7.433712 6.950245 6.347364 5.370226 3.804043 36 H 5.954838 4.895092 2.757273 2.179013 2.211793 37 H 9.280663 9.332883 7.031751 5.736357 5.864530 38 H 11.217914 10.982649 8.579406 7.389061 7.384380 39 H 13.429653 12.999802 10.607475 9.477846 9.305263 40 H 12.378379 11.390177 9.314932 8.419293 7.845076 41 H 9.912728 9.000483 6.897969 5.947642 5.404858 42 H 4.145197 2.666201 1.086451 2.176198 2.903665 43 H 3.903791 3.175362 1.093047 2.120814 3.559830 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770731 2.379685 1.349504 0.000000 20 C 2.440749 2.731049 2.351354 1.335195 0.000000 21 C 2.639733 3.731193 4.051657 3.634787 2.644964 22 C 3.101227 4.133141 4.636567 4.574324 3.861510 23 C 4.748668 5.587695 6.304072 6.610818 6.126780 24 C 4.820574 5.534733 5.941967 6.128572 5.730783 25 C 6.057905 6.586076 6.798524 7.010474 6.774618 26 C 7.172740 7.701288 8.023713 8.331740 8.101804 27 C 8.361896 8.778611 8.965298 9.276274 9.148126 28 C 8.594836 8.893606 8.852170 9.084987 9.063427 29 C 7.698717 7.957092 7.766751 7.897360 7.906090 30 C 6.390188 6.753446 6.663806 6.770560 6.674793 31 C 9.951807 10.174368 10.047262 10.284344 10.336584 32 H 5.584100 6.248994 6.956222 6.584560 5.737163 33 H 5.523373 6.140159 6.039609 4.948775 3.931287 34 H 1.082030 2.111659 3.398285 3.852575 3.429412 35 H 3.306665 2.186948 1.088400 2.159651 3.326932 36 H 3.479171 4.384168 4.366725 3.691840 2.712020 37 H 5.576870 6.360702 7.164707 7.577291 7.136770 38 H 7.271048 7.890246 8.394255 8.754648 8.444478 39 H 9.246282 9.672918 9.930874 10.292184 10.156002 40 H 8.159479 8.315081 7.938047 7.993641 8.096878 41 H 5.799084 6.123626 5.879408 5.861329 5.785001 42 H 4.303931 5.246190 5.267673 4.263355 2.959862 43 H 4.681608 5.881414 6.294675 5.548311 4.218423 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367337 0.000000 25 C 4.863530 3.588525 2.540011 1.475884 0.000000 26 C 6.093395 4.721547 3.030113 2.508630 1.400381 27 C 7.278538 5.973939 4.411368 3.779826 2.421907 28 C 7.449889 6.309357 5.210814 4.270903 2.795154 29 C 6.489523 5.520479 4.950539 3.764978 2.421746 30 C 5.130021 4.135595 3.768222 2.485830 1.399849 31 C 8.828074 7.727499 6.622265 5.706386 4.230650 32 H 6.306805 7.326953 9.050530 9.462736 10.891038 33 H 5.012069 6.463528 8.798371 8.610862 9.787101 34 H 2.964114 3.082726 4.318834 4.694217 6.024078 35 H 4.879163 5.269197 6.686401 6.235486 6.899978 36 H 1.085153 2.128074 4.478494 3.909083 4.945383 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288634 4.841094 2.739097 2.738034 2.162194 39 H 8.220132 6.866029 5.073355 4.653928 3.404737 40 H 6.950221 6.156216 5.889920 4.632596 3.404626 41 H 4.479543 3.740985 4.033405 2.677372 2.146821 42 H 2.758499 4.154252 6.488572 6.216936 7.366939 43 H 3.075837 4.110071 6.089244 6.142233 7.427021 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920410 13.238158 13.615091 12.733354 11.359459 33 H 11.057745 12.182162 12.177372 11.042213 9.794344 34 H 6.994741 8.256918 8.663524 7.911232 6.583987 35 H 8.078675 8.898683 8.692948 7.617329 6.647221 36 H 6.249348 7.317703 7.317634 6.245740 4.958579 37 H 2.924279 4.254501 5.284136 5.303609 4.303884 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406544 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871012 3.393065 2.145382 1.083350 42 H 8.609847 9.729655 9.773473 8.703661 7.437270 43 H 8.496293 9.720394 9.999857 9.115148 7.800454 31 32 33 34 35 31 C 0.000000 32 H 15.024424 0.000000 33 H 13.466177 4.165298 0.000000 34 H 10.051877 5.513892 6.078176 0.000000 35 H 9.798235 7.985913 7.036787 4.190487 0.000000 36 H 8.635315 6.878211 4.878373 3.973543 5.126596 37 H 6.624222 9.745084 9.776397 5.020600 7.487335 38 H 4.583604 11.783135 11.263376 6.933084 8.520406 39 H 2.674758 14.053473 13.154442 9.060909 9.851749 40 H 2.675944 13.200014 11.229131 8.494873 7.711801 41 H 4.597454 10.727458 8.922357 6.146718 5.894241 42 H 11.080990 5.194392 2.573178 4.780663 6.249034 43 H 11.362395 4.810601 3.530630 4.759377 7.313345 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588342 2.281597 0.000000 39 H 8.308009 4.708999 2.455022 0.000000 40 H 6.575969 6.321251 4.955649 4.301348 0.000000 41 H 4.178294 4.774431 4.294951 4.954973 2.477011 42 H 2.494201 7.495645 8.824411 10.685735 8.980957 43 H 3.216643 6.968730 8.502614 10.573001 9.570472 41 42 43 41 H 0.000000 42 H 6.641665 0.000000 43 H 7.199710 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248765 0.0642522 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8929398017 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8588226733 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000006 0.000003 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 401. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1805 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 401. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2528 1768. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 2 cycles NFock= 2 Conv=0.92D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001592 -0.000000280 0.000000102 2 9 -0.000000257 -0.000002282 -0.000000107 3 9 -0.000001301 0.000001020 -0.000000091 4 8 0.000001376 0.000000543 0.000000099 5 1 0.000001508 0.000000621 0.000000131 6 7 0.000000336 0.000001742 0.000000136 7 7 0.000001034 0.000001327 0.000000130 8 7 0.000000479 0.000001699 0.000000116 9 7 -0.000000035 0.000000031 -0.000000094 10 7 -0.000001518 -0.000001370 -0.000000101 11 6 0.000000992 0.000001374 0.000000108 12 6 0.000000017 0.000001964 0.000000076 13 6 0.000000357 0.000001755 0.000000121 14 6 0.000000477 0.000000830 0.000000082 15 6 -0.000000289 0.000000102 -0.000000019 16 6 0.000000120 -0.000000803 -0.000000018 17 6 -0.000000366 -0.000001502 -0.000000053 18 6 -0.000001455 -0.000001291 -0.000000133 19 6 -0.000001729 -0.000000322 -0.000000203 20 6 -0.000001048 0.000000120 0.000000016 21 6 0.000000025 0.000000585 0.000000016 22 6 0.000000463 0.000000114 0.000000049 23 6 0.000001331 -0.000000695 0.000000045 24 6 0.000000497 -0.000000450 0.000000024 25 6 0.000000087 -0.000000648 -0.000000016 26 6 0.000000579 -0.000000974 0.000000041 27 6 0.000000193 -0.000001017 -0.000000005 28 6 -0.000000757 -0.000000993 -0.000000014 29 6 -0.000001301 -0.000000791 -0.000000002 30 6 -0.000000832 -0.000000487 -0.000000047 31 6 -0.000001018 -0.000001376 -0.000000434 32 1 0.000001468 0.000001090 0.000000153 33 1 -0.000000643 0.000002305 0.000000073 34 1 0.000000786 -0.000000910 0.000000022 35 1 -0.000001834 -0.000001820 -0.000000223 36 1 -0.000000473 0.000001019 0.000000016 37 1 0.000001835 -0.000001019 0.000000080 38 1 0.000001304 -0.000001057 0.000000027 39 1 0.000000595 -0.000001392 -0.000000061 40 1 -0.000001941 -0.000000660 -0.000000177 41 1 -0.000001211 -0.000000287 -0.000000101 42 1 -0.000000298 0.000002003 0.000000079 43 1 0.000000853 0.000002183 0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002305 RMS 0.000000917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000064 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= -2.55D-11 DEPred=-1.26D-11 R= 2.03D+00 Trust test= 2.03D+00 RLast= 2.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-7.67762821D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99651190D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002748 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24035 -0.00000 0.00000 -0.00000 -0.00000 3.24035 R3 2.53644 0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 -0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 -0.00000 0.00000 0.00000 0.00000 2.55982 R8 2.49879 -0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 0.00000 0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 0.00000 0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 0.00000 0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 0.00000 0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R15 2.19162 0.00000 0.00000 0.00000 0.00000 2.19162 R16 2.04127 -0.00000 0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 0.00000 0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R21 2.96606 0.00000 0.00000 -0.00000 -0.00000 2.96606 R22 2.77782 0.00000 0.00000 0.00000 0.00000 2.77782 R23 2.79750 -0.00000 0.00000 0.00000 0.00000 2.79750 R24 2.77886 -0.00000 0.00000 0.00000 0.00000 2.77886 R25 2.99257 -0.00000 0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 -0.00000 0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 -0.00000 0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R29 2.55019 0.00000 0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 0.00000 0.00000 -0.00000 -0.00000 2.52315 R32 2.79137 -0.00000 0.00000 0.00000 0.00000 2.79137 R33 2.05064 -0.00000 0.00000 0.00000 0.00000 2.05064 R34 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04104 0.00000 0.00000 -0.00000 -0.00000 2.04104 R36 2.78902 0.00000 0.00000 0.00000 0.00000 2.78902 R37 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R38 2.64533 0.00000 0.00000 0.00000 0.00000 2.64533 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 -0.00000 0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R44 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.55370 0.00000 0.00000 -0.00000 -0.00000 1.55370 A2 1.86579 0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79392 0.00000 0.00000 0.00000 0.00000 1.79392 A4 1.79324 -0.00000 0.00000 0.00000 0.00000 1.79324 A5 1.90961 0.00000 0.00000 0.00000 0.00000 1.90961 A6 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A7 2.27783 -0.00000 0.00000 -0.00000 -0.00000 2.27783 A8 1.94999 -0.00000 0.00000 -0.00000 -0.00000 1.94999 A9 2.00108 -0.00000 0.00000 -0.00000 -0.00000 2.00108 A10 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A11 2.12379 -0.00000 0.00000 -0.00000 -0.00000 2.12379 A12 1.92690 -0.00000 0.00000 -0.00000 -0.00000 1.92690 A13 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A14 2.14415 -0.00000 0.00000 -0.00000 -0.00000 2.14415 A15 1.92601 -0.00000 0.00000 0.00000 0.00000 1.92601 A16 1.88853 -0.00000 0.00000 -0.00000 -0.00000 1.88853 A17 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A18 1.96016 0.00000 0.00000 0.00000 0.00000 1.96016 A19 1.87680 -0.00000 0.00000 -0.00000 -0.00000 1.87680 A20 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A21 1.97487 -0.00000 0.00000 0.00000 0.00000 1.97487 A22 2.00860 -0.00000 0.00000 0.00000 0.00000 2.00860 A23 2.00633 -0.00000 0.00000 0.00000 0.00000 2.00633 A24 2.11608 0.00000 0.00000 0.00000 0.00000 2.11608 A25 2.10962 0.00000 0.00000 -0.00000 -0.00000 2.10962 A26 2.02926 -0.00000 0.00000 0.00000 0.00000 2.02926 A27 2.16578 0.00000 0.00000 -0.00000 -0.00000 2.16578 A28 1.94794 0.00000 0.00000 -0.00000 -0.00000 1.94794 A29 2.07592 -0.00000 0.00000 -0.00000 -0.00000 2.07591 A30 2.09364 0.00000 0.00000 0.00001 0.00001 2.09365 A31 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A32 2.08174 -0.00000 0.00000 -0.00000 -0.00000 2.08174 A33 2.10196 -0.00000 0.00000 -0.00000 -0.00000 2.10196 A34 2.10946 0.00000 0.00000 0.00000 0.00000 2.10946 A35 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A36 2.08154 0.00000 0.00000 -0.00000 -0.00000 2.08154 A37 2.03166 -0.00000 0.00000 -0.00000 -0.00000 2.03166 A38 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 A39 2.17064 -0.00000 0.00000 0.00000 0.00000 2.17064 A40 2.13431 -0.00000 0.00000 0.00000 0.00000 2.13431 A41 2.06297 -0.00000 0.00000 0.00000 0.00000 2.06297 A42 2.11820 -0.00000 0.00000 0.00000 0.00000 2.11820 A43 2.09610 0.00000 0.00000 -0.00000 -0.00000 2.09610 A44 2.19267 -0.00000 0.00000 -0.00000 -0.00000 2.19267 A45 2.02851 0.00000 0.00000 -0.00000 -0.00000 2.02851 A46 2.13351 -0.00000 0.00000 -0.00000 -0.00000 2.13350 A47 1.92954 0.00000 0.00000 0.00000 0.00000 1.92954 A48 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A49 1.99225 0.00000 0.00000 0.00000 0.00000 1.99225 A50 2.19586 -0.00000 0.00000 -0.00000 -0.00000 2.19586 A51 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A52 1.93209 -0.00000 0.00000 0.00000 0.00000 1.93209 A53 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A54 2.24820 -0.00000 0.00000 -0.00000 -0.00000 2.24820 A55 1.99670 0.00000 0.00000 0.00000 0.00000 1.99670 A56 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A57 2.20879 -0.00000 0.00000 -0.00000 -0.00000 2.20879 A58 2.11891 -0.00000 0.00000 -0.00000 -0.00000 2.11891 A59 2.08757 0.00000 0.00000 0.00000 0.00000 2.08757 A60 2.07671 -0.00000 0.00000 -0.00000 -0.00000 2.07671 A61 2.10775 -0.00000 0.00000 -0.00000 -0.00000 2.10775 A62 2.10186 -0.00000 0.00000 0.00000 0.00000 2.10186 A63 2.07351 0.00000 0.00000 -0.00000 -0.00000 2.07351 A64 2.08904 0.00000 0.00000 -0.00000 -0.00000 2.08904 A65 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A66 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A67 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A68 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A69 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A70 2.08932 0.00000 0.00000 -0.00000 -0.00000 2.08932 A71 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A72 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A73 2.10749 -0.00000 0.00000 -0.00000 -0.00000 2.10749 A74 2.07889 0.00000 0.00000 0.00000 0.00000 2.07889 A75 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 A76 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 A77 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D2 3.13443 0.00000 0.00000 -0.00000 -0.00000 3.13443 D3 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D4 3.12197 -0.00000 0.00000 -0.00000 -0.00000 3.12197 D5 -0.84939 -0.00000 0.00000 -0.00002 -0.00002 -0.84940 D6 1.68806 0.00000 0.00000 -0.00001 -0.00001 1.68805 D7 2.91112 -0.00000 0.00000 -0.00001 -0.00001 2.91111 D8 -0.00816 -0.00000 0.00000 -0.00000 -0.00000 -0.00816 D9 3.13412 -0.00000 0.00000 0.00000 0.00000 3.13412 D10 0.00732 0.00000 0.00000 -0.00000 -0.00000 0.00732 D11 -3.13052 -0.00000 0.00000 0.00000 0.00000 -3.13052 D12 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 D13 3.11970 -0.00000 0.00000 0.00001 0.00001 3.11971 D14 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.13673 0.00000 0.00000 0.00000 0.00000 -3.13673 D16 -0.00450 -0.00000 0.00000 0.00000 0.00000 -0.00450 D17 3.13351 0.00000 0.00000 0.00000 0.00000 3.13351 D18 -3.12184 0.00000 0.00000 -0.00001 -0.00001 -3.12185 D19 0.01617 0.00000 0.00000 -0.00001 -0.00001 0.01616 D20 -0.84257 0.00000 0.00000 0.00003 0.00003 -0.84254 D21 -2.99358 0.00000 0.00000 0.00003 0.00003 -2.99356 D22 1.21626 0.00000 0.00000 0.00003 0.00003 1.21628 D23 2.27259 0.00000 0.00000 0.00004 0.00004 2.27262 D24 0.12158 0.00000 0.00000 0.00004 0.00004 0.12161 D25 -1.95177 0.00000 0.00000 0.00004 0.00004 -1.95174 D26 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D27 -3.13207 -0.00000 0.00000 0.00000 0.00000 -3.13207 D28 -0.00259 0.00000 0.00000 -0.00000 -0.00000 -0.00259 D29 -3.13471 0.00000 0.00000 0.00000 0.00000 -3.13471 D30 1.17087 0.00000 0.00000 0.00000 0.00000 1.17087 D31 -1.32504 0.00000 0.00000 0.00000 0.00000 -1.32504 D32 -2.63035 -0.00000 0.00000 0.00000 0.00000 -2.63035 D33 -3.00356 0.00000 0.00000 0.00000 0.00000 -3.00356 D34 0.78372 0.00000 0.00000 0.00000 0.00000 0.78372 D35 -0.52160 0.00000 0.00000 0.00000 0.00000 -0.52159 D36 -0.90516 0.00000 0.00000 0.00000 0.00000 -0.90516 D37 2.88212 0.00000 0.00000 -0.00000 -0.00000 2.88212 D38 1.57681 0.00000 0.00000 0.00000 0.00000 1.57681 D39 -0.03495 0.00000 0.00000 0.00001 0.00001 -0.03494 D40 -2.58470 0.00000 0.00000 0.00001 0.00001 -2.58469 D41 2.44944 0.00000 0.00000 0.00001 0.00001 2.44945 D42 -0.10031 0.00000 0.00000 0.00001 0.00001 -0.10030 D43 0.07799 0.00000 0.00000 -0.00000 -0.00000 0.07799 D44 2.67106 0.00000 0.00000 -0.00000 -0.00000 2.67105 D45 -2.39296 0.00000 0.00000 -0.00000 -0.00000 -2.39296 D46 0.20010 0.00000 0.00000 -0.00000 -0.00000 0.20010 D47 -2.89971 -0.00000 0.00000 0.00000 0.00000 -2.89971 D48 0.25882 -0.00000 0.00000 0.00001 0.00001 0.25882 D49 -0.27819 -0.00000 0.00000 -0.00000 -0.00000 -0.27819 D50 2.88033 0.00000 0.00000 0.00000 0.00000 2.88034 D51 2.27670 0.00000 0.00000 0.00000 0.00000 2.27670 D52 -0.84796 0.00000 0.00000 0.00001 0.00001 -0.84795 D53 0.06505 0.00000 0.00000 0.00000 0.00000 0.06505 D54 3.09163 -0.00000 0.00000 -0.00000 -0.00000 3.09163 D55 -2.50837 0.00000 0.00000 0.00001 0.00001 -2.50836 D56 0.51821 -0.00000 0.00000 0.00000 0.00000 0.51821 D57 1.22663 0.00000 0.00000 0.00001 0.00001 1.22663 D58 -2.02998 0.00000 0.00000 0.00000 0.00000 -2.02998 D59 -0.22248 0.00000 0.00000 0.00000 0.00000 -0.22248 D60 -2.56453 0.00000 0.00000 0.00000 0.00000 -2.56453 D61 2.28299 0.00000 0.00000 0.00000 0.00000 2.28300 D62 -0.05905 0.00000 0.00000 0.00000 0.00000 -0.05905 D63 3.13257 0.00000 0.00000 0.00000 0.00000 3.13257 D64 -0.20337 0.00000 0.00000 0.00000 0.00000 -0.20336 D65 -0.02615 0.00000 0.00000 -0.00000 -0.00000 -0.02615 D66 2.92110 -0.00000 0.00000 -0.00000 -0.00000 2.92110 D67 -2.83580 -0.00000 0.00000 -0.00000 -0.00000 -2.83580 D68 0.48866 -0.00000 0.00000 0.00000 0.00000 0.48866 D69 0.49639 -0.00000 0.00000 0.00000 0.00000 0.49639 D70 -2.46234 -0.00000 0.00000 0.00000 0.00000 -2.46234 D71 -0.26150 -0.00000 0.00000 -0.00000 -0.00000 -0.26150 D72 2.68490 -0.00000 0.00000 -0.00000 -0.00000 2.68490 D73 2.76702 -0.00000 0.00000 -0.00000 -0.00000 2.76701 D74 -0.25585 0.00000 0.00000 0.00000 0.00000 -0.25585 D75 -0.07124 0.00000 0.00000 0.00003 0.00003 -0.07121 D76 3.05466 0.00000 0.00000 0.00003 0.00003 3.05469 D77 1.26043 0.00000 0.00000 0.00003 0.00003 1.26045 D78 -1.89686 0.00000 0.00000 0.00002 0.00002 -1.89684 D79 -2.68650 0.00000 0.00000 0.00003 0.00003 -2.68647 D80 0.43940 0.00000 0.00000 0.00003 0.00003 0.43942 D81 0.00837 -0.00000 0.00000 -0.00000 -0.00000 0.00837 D82 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D83 -3.12118 0.00000 0.00000 0.00000 0.00000 -3.12118 D84 0.01010 -0.00000 0.00000 0.00000 0.00000 0.01010 D85 -2.95281 -0.00000 0.00000 -0.00001 -0.00001 -2.95282 D86 0.18930 0.00000 0.00000 -0.00001 -0.00001 0.18930 D87 0.19952 0.00000 0.00000 -0.00001 -0.00001 0.19951 D88 -2.94155 0.00000 0.00000 -0.00001 -0.00001 -2.94155 D89 -3.13219 0.00000 0.00000 0.00000 0.00000 -3.13219 D90 0.02199 0.00000 0.00000 -0.00000 -0.00000 0.02199 D91 0.00888 0.00000 0.00000 0.00000 0.00000 0.00888 D92 -3.12012 -0.00000 0.00000 -0.00000 -0.00000 -3.12012 D93 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D94 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D95 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D96 3.13567 0.00000 0.00000 -0.00000 -0.00000 3.13567 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D99 3.12443 0.00000 0.00000 0.00000 0.00000 3.12443 D100 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13395 0.00000 0.00000 -0.00000 -0.00000 3.13395 D104 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00092 0.00000 0.00000 -0.00000 -0.00000 0.00092 D110 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 0.00000 0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.485749D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695369 5.257287 7.294712 2 9 0 -1.100831 8.022722 3.891154 3 9 0 3.912793 9.708367 3.997442 4 8 0 3.114900 5.640125 4.848014 5 1 0 3.295243 5.419607 3.912527 6 7 0 5.250483 7.453928 0.932519 7 7 0 4.383795 6.031071 2.448291 8 7 0 4.972018 7.081493 3.069386 9 7 0 2.056609 7.510303 8.469257 10 7 0 -0.504707 9.396305 15.391823 11 6 0 4.574655 6.304213 1.169888 12 6 0 5.477671 7.916531 2.150248 13 6 0 4.954544 7.172615 4.519278 14 6 0 3.552143 6.930084 5.046555 15 6 0 2.440575 8.033168 4.940804 16 6 0 1.079877 7.561394 4.598107 17 6 0 0.133640 8.438852 4.214397 18 6 0 0.374094 9.858646 4.381760 19 6 0 1.662530 10.257985 4.341486 20 6 0 2.679099 9.399448 4.452157 21 6 0 3.098891 7.552756 6.298599 22 6 0 2.318494 6.883460 7.359226 23 6 0 1.041643 5.476916 8.864635 24 6 0 1.332602 6.725901 9.338969 25 6 0 0.939180 7.282745 10.647930 26 6 0 0.403093 6.470683 11.655022 27 6 0 0.027906 7.009349 12.875140 28 6 0 0.191167 8.379818 13.107562 29 6 0 0.732355 9.200533 12.112227 30 6 0 1.102032 8.651027 10.894629 31 6 0 -0.193686 8.942268 14.370966 32 1 0 4.213502 5.650017 0.389880 33 1 0 5.989165 8.831459 2.408581 34 1 0 0.850598 6.506715 4.674745 35 1 0 -0.454780 10.488621 4.699117 36 1 0 3.738350 8.328370 6.707345 37 1 0 0.478367 4.686854 9.339059 38 1 0 0.285266 5.404483 11.496230 39 1 0 -0.384986 6.373628 13.649983 40 1 0 0.859402 10.261577 12.294645 41 1 0 1.521723 9.280155 10.118933 42 1 0 5.338656 8.148582 4.802691 43 1 0 5.601560 6.395936 4.935081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201017 0.000000 3 F 5.966663 5.290475 0.000000 4 O 2.854464 4.936065 4.232103 0.000000 5 H 3.745013 5.109025 4.333825 0.977900 0.000000 6 N 7.611935 7.029668 4.033071 4.814737 4.103884 7 N 5.595907 6.010794 4.017986 2.742554 1.924271 8 N 5.649561 6.200058 2.980556 2.947871 2.506855 9 N 2.566347 5.584893 5.317333 4.210813 5.164205 10 N 9.356015 11.597736 12.224713 11.763603 12.729022 11 C 6.848344 6.524547 4.474526 4.012543 3.153013 12 C 6.916856 6.805786 3.011917 4.247664 3.755428 13 C 4.689748 6.146934 2.790626 2.416792 2.488868 14 C 3.361558 4.917213 2.991582 1.376442 1.906189 15 C 3.715067 3.693702 2.421498 2.487966 2.935730 16 C 3.599919 2.338396 3.604956 2.809812 3.156758 17 C 4.695710 1.342226 3.992585 4.137904 4.382089 18 C 5.603888 2.405559 3.562678 5.052260 5.334638 19 C 5.807719 3.582647 2.341822 4.867297 5.124418 20 C 5.119116 4.061769 1.350628 3.805146 4.063246 21 C 2.869023 4.863572 3.256443 2.400544 3.206590 22 C 1.742666 5.001722 4.671560 2.913131 3.869966 23 C 1.714717 5.983882 7.059621 4.523083 5.441082 24 C 2.543111 6.105901 6.639609 4.952189 5.916472 25 C 3.989784 7.096706 7.678217 6.408665 7.374820 26 C 4.706869 8.059049 9.024363 7.374218 8.331598 27 C 6.082050 9.111146 10.059353 8.708563 9.671154 28 C 6.767722 9.313376 9.930249 9.180102 10.146271 29 C 6.299606 8.504931 8.730568 8.433376 9.386101 30 C 4.982863 7.368584 7.522601 7.048313 8.000125 31 C 8.198841 10.559116 11.183026 10.608370 11.574140 32 H 7.360158 6.791965 5.438302 4.591512 3.647647 33 H 7.421972 7.288355 2.757674 4.939316 4.599978 34 H 3.023067 2.592367 4.481780 2.430651 2.781919 35 H 6.223110 2.674106 4.491863 6.022681 6.354234 36 H 3.735013 5.607319 3.046046 3.327531 4.058109 37 H 2.446598 6.580391 8.095909 5.294291 6.157838 38 H 4.434277 8.161717 9.376257 7.229187 8.159213 39 H 6.779644 9.923038 11.079844 9.500626 10.453339 40 H 7.123279 8.914800 8.858489 9.049719 9.981879 41 H 4.918317 6.873439 6.585836 6.600804 7.521215 42 H 5.276675 6.504901 2.261513 3.352536 3.523525 43 H 4.703478 6.975547 3.834488 2.600444 2.705167 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185745 6.622383 6.151592 0.000000 10 N 15.683319 14.239286 13.681934 7.618351 0.000000 11 C 1.354596 1.321116 2.090491 7.815113 15.415070 12 C 1.322301 2.200080 1.340816 7.197121 14.605406 13 C 3.609925 2.432667 1.452858 4.910641 12.367718 14 C 4.481524 2.872428 2.438886 3.779969 11.382656 15 C 4.929244 3.741272 3.288783 3.587589 10.943337 16 C 5.553561 4.228412 4.209045 3.992796 11.062645 17 C 6.158155 5.194262 5.153967 4.760656 11.236506 18 C 6.438875 5.870804 5.529541 5.005317 11.054751 19 C 5.688339 5.371803 4.760363 4.974288 11.293775 20 C 4.773354 4.274042 3.541532 4.482573 11.393548 21 C 5.782208 4.334902 3.762779 2.408300 9.953458 22 C 7.086928 5.395305 5.048082 1.301417 8.877357 23 C 9.194638 7.255793 7.183831 2.306760 7.768976 24 C 9.303129 7.567960 7.258062 1.376907 6.866134 25 C 10.630420 8.981433 8.587119 2.459075 5.390405 26 C 11.808303 10.040077 9.744809 3.736847 4.831878 27 C 13.042207 11.342398 10.981906 4.876310 3.509263 28 C 13.216869 11.692511 11.194068 5.074427 2.595252 29 C 12.184005 10.806025 10.209704 4.228683 3.510612 30 C 10.857546 9.432643 8.869873 2.845153 4.833405 31 C 14.575526 13.098801 12.564740 6.476459 1.159756 32 H 2.150321 2.100299 3.131170 8.566749 16.166461 33 H 2.149884 3.228152 2.129233 7.344538 14.527697 34 H 5.853243 4.203191 4.460231 4.106090 11.182233 35 H 7.479749 6.953256 6.611708 5.421384 10.748470 36 H 6.033225 4.881979 4.038735 2.569400 9.724412 37 H 10.054834 8.033801 8.076880 3.349518 7.731838 38 H 11.850974 9.952676 9.787222 4.090807 5.633324 39 H 13.952041 12.179348 11.880555 5.838951 3.490690 40 H 12.500496 11.281366 10.589238 4.861729 3.493136 41 H 10.081118 8.808334 8.150752 2.477884 5.650069 42 H 3.933007 3.307388 2.068199 4.962150 12.158595 43 H 4.154888 2.792884 2.084976 5.128244 12.475262 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480927 2.537593 0.000000 14 C 4.057806 3.615153 1.517752 0.000000 15 C 4.665125 4.126107 2.690405 1.569573 0.000000 16 C 5.054371 5.045664 3.894921 2.590706 1.480375 17 C 5.792092 5.752582 4.993739 3.828189 2.452386 18 C 6.371408 5.898980 5.311704 4.372462 2.813405 19 C 5.845667 4.983898 4.515360 3.891360 2.431943 20 C 4.893557 3.915333 3.184485 2.685754 1.470508 21 C 5.480914 4.795805 2.598834 1.469957 1.583598 22 C 6.613145 6.179084 3.885573 2.621547 2.680577 23 C 8.507392 8.409105 6.088376 4.795002 4.887523 24 C 8.799012 8.383132 6.045448 4.836618 4.720212 25 C 10.198406 9.654542 7.327732 6.190909 5.948832 26 C 11.285729 10.871180 8.492777 7.334808 7.188422 27 C 12.577085 12.064254 9.701487 8.585644 8.356008 28 C 12.885308 12.174748 9.894732 8.853120 8.477968 29 C 11.953523 11.108902 8.921446 7.939135 7.463917 30 C 10.589487 9.805605 7.594251 6.569982 6.133634 31 C 14.281627 13.511564 11.255740 10.248159 9.833297 32 H 1.080193 3.135938 4.463113 4.874483 5.434482 33 H 3.149948 1.079563 2.877020 4.063645 4.431920 34 H 5.117972 5.456233 4.160526 2.759679 2.220106 35 H 7.433703 6.950277 6.347363 5.370226 3.804043 36 H 5.954833 4.895098 2.757269 2.179013 2.211793 37 H 9.280667 9.332891 7.031746 5.736355 5.864530 38 H 11.217919 10.982661 8.579412 7.389063 7.384372 39 H 13.429655 12.999816 10.607485 9.477848 9.305249 40 H 12.378371 11.390191 9.314946 8.419295 7.845055 41 H 9.912720 9.000496 6.897979 5.947643 5.404839 42 H 4.145196 2.666201 1.086451 2.176198 2.903665 43 H 3.903796 3.175350 1.093047 2.120813 3.559829 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449705 0.000000 19 C 2.770730 2.379684 1.349504 0.000000 20 C 2.440749 2.731050 2.351354 1.335195 0.000000 21 C 2.639729 3.731190 4.051657 3.634789 2.644967 22 C 3.101216 4.133132 4.636563 4.574325 3.861513 23 C 4.748660 5.587687 6.304073 6.610824 6.126784 24 C 4.820549 5.534704 5.941948 6.128564 5.730781 25 C 6.057871 6.586033 6.798490 7.010458 6.774611 26 C 7.172708 7.701247 8.023682 8.331725 8.101799 27 C 8.361858 8.778561 8.965257 9.276253 9.148117 28 C 8.594792 8.893548 8.852119 9.084960 9.063415 29 C 7.698672 7.957031 7.766697 7.897331 7.906077 30 C 6.390147 6.753392 6.663759 6.770535 6.674782 31 C 9.951761 10.174304 10.047206 10.284313 10.336570 32 H 5.584097 6.248984 6.956201 6.584529 5.737135 33 H 5.523422 6.140218 6.039667 4.948825 3.931329 34 H 1.082030 2.111659 3.398285 3.852573 3.429412 35 H 3.306665 2.186948 1.088400 2.159651 3.326932 36 H 3.479168 4.384168 4.366727 3.691846 2.712028 37 H 5.576864 6.360698 7.164713 7.577299 7.136776 38 H 7.271023 7.890215 8.394233 8.754638 8.444475 39 H 9.246246 9.672870 9.930836 10.292165 10.155994 40 H 8.159430 8.315015 7.937986 7.993608 8.096863 41 H 5.799042 6.123570 5.879358 5.861302 5.784989 42 H 4.303934 5.246193 5.267674 4.263355 2.959863 43 H 4.681608 5.881414 6.294674 5.548309 4.218421 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889206 2.423834 0.000000 24 C 3.612107 2.217249 1.367337 0.000000 25 C 4.863531 3.588525 2.540011 1.475884 0.000000 26 C 6.093396 4.721548 3.030112 2.508630 1.400381 27 C 7.278539 5.973940 4.411368 3.779826 2.421907 28 C 7.449891 6.309357 5.210814 4.270903 2.795154 29 C 6.489525 5.520479 4.950539 3.764978 2.421746 30 C 5.130023 4.135595 3.768222 2.485830 1.399849 31 C 8.828075 7.727499 6.622264 5.706385 4.230650 32 H 6.306801 7.326951 9.050532 9.462732 10.891032 33 H 5.012086 6.463544 8.798384 8.610878 9.787121 34 H 2.964107 3.082708 4.318814 4.694183 6.024036 35 H 4.879162 5.269194 6.686404 6.235465 6.899938 36 H 1.085153 2.128075 4.478495 3.909089 4.945391 37 H 4.932031 3.482942 1.080072 2.210753 2.943491 38 H 6.288635 4.841094 2.739096 2.738034 2.162194 39 H 8.220133 6.866030 5.073354 4.653928 3.404737 40 H 6.950223 6.156216 5.889920 4.632596 3.404626 41 H 4.479544 3.740985 4.033406 2.677373 2.146821 42 H 2.758495 4.154249 6.488567 6.216937 7.366945 43 H 3.075835 4.110071 6.089239 6.142240 7.427036 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720380 2.454134 1.435496 2.454822 3.721374 32 H 11.920408 13.238154 13.615081 12.733341 11.359448 33 H 11.057763 12.182182 12.177395 11.042237 9.794367 34 H 6.994700 8.256872 8.663473 7.911180 6.583938 35 H 8.078638 8.898633 8.692885 7.617261 6.647163 36 H 6.249356 7.317712 7.317646 6.245753 4.958591 37 H 2.924277 4.254500 5.284136 5.303609 4.303884 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609853 9.729664 9.773485 8.703673 7.437281 43 H 8.496308 9.720413 9.999880 9.115171 7.800474 31 32 33 34 35 31 C 0.000000 32 H 15.024413 0.000000 33 H 13.466201 4.165298 0.000000 34 H 10.051823 5.513903 6.078224 0.000000 35 H 9.798165 7.985892 7.036843 4.190486 0.000000 36 H 8.635326 6.878205 4.878384 3.973537 5.126597 37 H 6.624220 9.745087 9.776408 5.020584 7.487343 38 H 4.583603 11.783138 11.263391 6.933049 8.520380 39 H 2.674757 14.053471 13.154461 9.060865 9.851702 40 H 2.675944 13.199997 11.229157 8.494819 7.711723 41 H 4.597454 10.727443 8.922381 6.146670 5.894180 42 H 11.081003 5.194391 2.573178 4.780666 6.249033 43 H 11.362421 4.810608 3.530610 4.759379 7.313343 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588347 2.281594 0.000000 39 H 8.308017 4.708997 2.455021 0.000000 40 H 6.575984 6.321251 4.955649 4.301348 0.000000 41 H 4.178308 4.774432 4.294951 4.954973 2.477011 42 H 2.494195 7.495639 8.824415 10.685744 8.980971 43 H 3.216640 6.968722 8.502625 10.573020 9.570498 41 42 43 41 H 0.000000 42 H 6.641676 0.000000 43 H 7.199729 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248778 0.0642524 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8937714614 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8596543174 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000036 -0.000022 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2543. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2521 1775. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1113. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2515 1386. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001432 -0.000000278 0.000000017 2 9 -0.000000222 -0.000002290 -0.000000154 3 9 -0.000001332 0.000001072 0.000000024 4 8 0.000001292 0.000000556 0.000000194 5 1 0.000001575 0.000000685 0.000000110 6 7 0.000000241 0.000001841 0.000000082 7 7 0.000001180 0.000001252 0.000000142 8 7 0.000000543 0.000001675 0.000000138 9 7 0.000000120 -0.000000131 0.000000081 10 7 -0.000001420 -0.000001443 -0.000000223 11 6 0.000001136 0.000001404 0.000000199 12 6 -0.000000182 0.000001891 0.000000014 13 6 0.000000340 0.000001675 0.000000062 14 6 0.000000494 0.000000854 0.000000005 15 6 -0.000000321 0.000000063 -0.000000168 16 6 0.000000159 -0.000000851 0.000000020 17 6 -0.000000428 -0.000001415 -0.000000083 18 6 -0.000001402 -0.000001397 -0.000000235 19 6 -0.000001509 -0.000000373 -0.000000080 20 6 -0.000001197 0.000000219 -0.000000059 21 6 0.000000020 0.000000593 0.000000243 22 6 0.000000455 0.000000145 0.000000031 23 6 0.000001377 -0.000000633 0.000000048 24 6 0.000000460 -0.000000348 -0.000000013 25 6 0.000000068 -0.000000647 -0.000000036 26 6 0.000000593 -0.000000925 -0.000000058 27 6 0.000000206 -0.000001225 -0.000000094 28 6 -0.000000692 -0.000001063 -0.000000131 29 6 -0.000001184 -0.000000726 -0.000000186 30 6 -0.000000819 -0.000000591 -0.000000103 31 6 -0.000001231 -0.000001109 0.000000114 32 1 0.000001489 0.000001083 0.000000128 33 1 -0.000000707 0.000002365 0.000000061 34 1 0.000000781 -0.000000977 -0.000000025 35 1 -0.000001880 -0.000001779 -0.000000228 36 1 -0.000000535 0.000001066 0.000000013 37 1 0.000001827 -0.000001022 0.000000073 38 1 0.000001280 -0.000001055 0.000000027 39 1 0.000000560 -0.000001401 0.000000003 40 1 -0.000001924 -0.000000605 -0.000000128 41 1 -0.000001209 -0.000000292 -0.000000104 42 1 -0.000000306 0.000001994 0.000000059 43 1 0.000000872 0.000002142 0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002365 RMS 0.000000917 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 0.000000058 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= 4.37D-11 DEPred=-2.49D-11 R=-1.76D+00 Trust test=-1.76D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-7.06163339D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99651181D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004184 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 0.00000 -0.00000 -0.00000 3.29316 R2 3.24035 0.00000 0.00000 0.00000 0.00000 3.24035 R3 2.53644 0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 -0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 -0.00000 0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 -0.00000 0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 -0.00000 0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 -0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 -0.00000 0.00000 0.00000 0.00000 2.45932 R14 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 -0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 0.00000 0.00000 0.00000 0.00000 2.04127 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 0.00000 0.00000 0.00000 0.00000 2.86814 R19 2.05309 -0.00000 0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R21 2.96606 -0.00000 0.00000 0.00000 0.00000 2.96607 R22 2.77782 0.00000 0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 -0.00000 0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 -0.00000 0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 0.00000 0.00000 0.00000 0.00000 2.99257 R26 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R27 2.04474 0.00000 0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 -0.00000 0.00000 -0.00000 -0.00000 2.73954 R29 2.55019 0.00000 0.00000 0.00000 0.00000 2.55019 R30 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R31 2.52315 -0.00000 0.00000 0.00000 0.00000 2.52315 R32 2.79137 -0.00000 0.00000 -0.00000 -0.00000 2.79137 R33 2.05064 -0.00000 0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R36 2.78902 -0.00000 0.00000 -0.00000 -0.00000 2.78902 R37 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R38 2.64533 -0.00000 0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R41 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R42 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R43 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R44 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R47 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.55370 -0.00000 0.00000 -0.00000 -0.00000 1.55370 A2 1.86579 -0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79392 -0.00000 0.00000 -0.00000 -0.00000 1.79392 A4 1.79324 -0.00000 0.00000 -0.00000 -0.00000 1.79324 A5 1.90961 -0.00000 0.00000 -0.00000 -0.00000 1.90961 A6 2.09550 0.00000 0.00000 -0.00000 -0.00000 2.09550 A7 2.27783 0.00000 0.00000 0.00000 0.00000 2.27783 A8 1.94999 0.00000 0.00000 0.00000 0.00000 1.94999 A9 2.00108 0.00000 0.00000 0.00000 0.00000 2.00108 A10 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A11 2.12379 -0.00000 0.00000 0.00000 0.00000 2.12379 A12 1.92690 0.00000 0.00000 0.00000 0.00000 1.92690 A13 2.21214 -0.00000 0.00000 -0.00000 -0.00000 2.21214 A14 2.14415 -0.00000 0.00000 0.00000 0.00000 2.14415 A15 1.92601 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A16 1.88853 0.00000 0.00000 0.00000 0.00000 1.88853 A17 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A18 1.96016 -0.00000 0.00000 0.00000 0.00000 1.96016 A19 1.87680 0.00000 0.00000 -0.00000 -0.00000 1.87680 A20 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A21 1.97487 0.00000 0.00000 -0.00000 -0.00000 1.97487 A22 2.00860 0.00000 0.00000 -0.00000 -0.00000 2.00860 A23 2.00633 0.00000 0.00000 -0.00000 -0.00000 2.00633 A24 2.11608 -0.00000 0.00000 0.00000 0.00000 2.11608 A25 2.10962 -0.00000 0.00000 0.00001 0.00001 2.10962 A26 2.02926 -0.00000 0.00000 -0.00000 -0.00000 2.02926 A27 2.16578 -0.00000 0.00000 -0.00000 -0.00000 2.16578 A28 1.94794 0.00000 0.00000 0.00000 0.00000 1.94794 A29 2.07591 0.00000 0.00000 0.00001 0.00001 2.07592 A30 2.09365 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A31 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A32 2.08174 0.00000 0.00000 0.00000 0.00000 2.08174 A33 2.10196 0.00000 0.00000 -0.00000 -0.00000 2.10196 A34 2.10946 -0.00000 0.00000 -0.00000 -0.00000 2.10946 A35 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A36 2.08154 0.00000 0.00000 0.00000 0.00000 2.08154 A37 2.03166 0.00000 0.00000 0.00000 0.00000 2.03166 A38 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 A39 2.17064 -0.00000 0.00000 -0.00000 -0.00000 2.17064 A40 2.13431 -0.00000 0.00000 -0.00000 -0.00000 2.13431 A41 2.06297 0.00000 0.00000 -0.00000 -0.00000 2.06297 A42 2.11820 -0.00000 0.00000 -0.00000 -0.00000 2.11820 A43 2.09610 0.00000 0.00000 0.00000 0.00000 2.09610 A44 2.19267 0.00000 0.00000 0.00000 0.00000 2.19267 A45 2.02851 -0.00000 0.00000 -0.00000 -0.00000 2.02851 A46 2.13350 0.00000 0.00000 0.00001 0.00001 2.13351 A47 1.92954 -0.00000 0.00000 -0.00000 -0.00000 1.92954 A48 1.94413 -0.00000 0.00000 -0.00000 -0.00000 1.94413 A49 1.99225 0.00000 0.00000 -0.00000 -0.00000 1.99225 A50 2.19586 0.00000 0.00000 0.00000 0.00000 2.19586 A51 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A52 1.93209 0.00000 0.00000 0.00000 0.00000 1.93209 A53 2.10284 -0.00000 0.00000 -0.00000 -0.00000 2.10284 A54 2.24820 -0.00000 0.00000 0.00000 0.00000 2.24820 A55 1.99670 -0.00000 0.00000 -0.00000 -0.00000 1.99670 A56 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A57 2.20879 0.00000 0.00000 0.00000 0.00000 2.20879 A58 2.11891 0.00000 0.00000 0.00000 0.00000 2.11891 A59 2.08757 -0.00000 0.00000 -0.00000 -0.00000 2.08757 A60 2.07671 0.00000 0.00000 -0.00000 -0.00000 2.07671 A61 2.10775 0.00000 0.00000 0.00000 0.00000 2.10775 A62 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A63 2.07351 -0.00000 0.00000 -0.00000 -0.00000 2.07351 A64 2.08904 0.00000 0.00000 0.00000 0.00000 2.08904 A65 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A66 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A67 2.09603 -0.00000 0.00000 -0.00000 -0.00000 2.09603 A68 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A69 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A70 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A71 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A72 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A73 2.10749 0.00000 0.00000 0.00000 0.00000 2.10749 A74 2.07889 -0.00000 0.00000 -0.00000 -0.00000 2.07889 A75 2.09681 -0.00000 0.00000 0.00000 0.00000 2.09681 A76 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 A77 3.14162 0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D2 3.13443 -0.00000 0.00000 0.00000 0.00000 3.13443 D3 -0.00873 -0.00000 0.00000 -0.00000 -0.00000 -0.00873 D4 3.12197 0.00000 0.00000 0.00000 0.00000 3.12197 D5 -0.84940 0.00000 0.00000 0.00000 0.00000 -0.84940 D6 1.68805 -0.00000 0.00000 0.00000 0.00000 1.68805 D7 2.91111 0.00000 0.00000 -0.00000 -0.00000 2.91111 D8 -0.00816 0.00000 0.00000 0.00000 0.00000 -0.00816 D9 3.13412 -0.00000 0.00000 -0.00000 -0.00000 3.13411 D10 0.00732 -0.00000 0.00000 0.00000 0.00000 0.00732 D11 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13052 D12 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 D13 3.11971 -0.00000 0.00000 -0.00001 -0.00001 3.11970 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13673 0.00000 0.00000 -0.00000 -0.00000 -3.13673 D16 -0.00450 0.00000 0.00000 -0.00000 -0.00000 -0.00451 D17 3.13351 -0.00000 0.00000 -0.00000 -0.00000 3.13350 D18 -3.12185 0.00000 0.00000 0.00001 0.00001 -3.12184 D19 0.01616 -0.00000 0.00000 0.00001 0.00001 0.01617 D20 -0.84254 -0.00000 0.00000 -0.00001 -0.00001 -0.84256 D21 -2.99356 -0.00000 0.00000 -0.00001 -0.00001 -2.99357 D22 1.21628 -0.00000 0.00000 -0.00002 -0.00002 1.21627 D23 2.27262 -0.00000 0.00000 -0.00003 -0.00003 2.27260 D24 0.12161 -0.00000 0.00000 -0.00003 -0.00003 0.12158 D25 -1.95174 -0.00000 0.00000 -0.00003 -0.00003 -1.95176 D26 -0.00443 -0.00000 0.00000 -0.00000 -0.00000 -0.00443 D27 -3.13207 0.00000 0.00000 -0.00000 -0.00000 -3.13207 D28 -0.00259 -0.00000 0.00000 0.00000 0.00000 -0.00259 D29 -3.13471 -0.00000 0.00000 0.00000 0.00000 -3.13471 D30 1.17087 0.00000 0.00000 0.00001 0.00001 1.17088 D31 -1.32504 0.00000 0.00000 0.00001 0.00001 -1.32502 D32 -2.63035 0.00000 0.00000 0.00001 0.00001 -2.63034 D33 -3.00356 -0.00000 0.00000 0.00000 0.00000 -3.00356 D34 0.78372 -0.00000 0.00000 0.00001 0.00001 0.78373 D35 -0.52159 -0.00000 0.00000 0.00001 0.00001 -0.52159 D36 -0.90516 -0.00000 0.00000 0.00001 0.00001 -0.90515 D37 2.88212 -0.00000 0.00000 0.00001 0.00001 2.88213 D38 1.57681 -0.00000 0.00000 0.00001 0.00001 1.57682 D39 -0.03494 -0.00000 0.00000 -0.00001 -0.00001 -0.03496 D40 -2.58469 -0.00000 0.00000 -0.00001 -0.00001 -2.58470 D41 2.44945 -0.00000 0.00000 -0.00002 -0.00002 2.44943 D42 -0.10030 -0.00000 0.00000 -0.00001 -0.00001 -0.10031 D43 0.07799 0.00000 0.00000 0.00001 0.00001 0.07800 D44 2.67105 -0.00000 0.00000 0.00001 0.00001 2.67106 D45 -2.39296 -0.00000 0.00000 0.00001 0.00001 -2.39295 D46 0.20010 -0.00000 0.00000 0.00000 0.00000 0.20010 D47 -2.89971 0.00000 0.00000 0.00002 0.00002 -2.89969 D48 0.25882 0.00000 0.00000 0.00001 0.00001 0.25883 D49 -0.27819 0.00000 0.00000 0.00001 0.00001 -0.27818 D50 2.88034 -0.00000 0.00000 0.00001 0.00001 2.88034 D51 2.27670 0.00000 0.00000 0.00002 0.00002 2.27672 D52 -0.84795 -0.00000 0.00000 0.00001 0.00001 -0.84794 D53 0.06505 -0.00000 0.00000 -0.00003 -0.00003 0.06503 D54 3.09163 -0.00000 0.00000 -0.00002 -0.00002 3.09161 D55 -2.50836 -0.00000 0.00000 -0.00002 -0.00002 -2.50838 D56 0.51821 -0.00000 0.00000 -0.00001 -0.00001 0.51820 D57 1.22663 -0.00000 0.00000 -0.00003 -0.00003 1.22660 D58 -2.02998 -0.00000 0.00000 -0.00002 -0.00002 -2.03000 D59 -0.22248 -0.00000 0.00000 -0.00001 -0.00001 -0.22249 D60 -2.56453 -0.00000 0.00000 -0.00001 -0.00001 -2.56454 D61 2.28300 -0.00000 0.00000 -0.00000 -0.00000 2.28300 D62 -0.05905 -0.00000 0.00000 0.00000 0.00000 -0.05905 D63 3.13257 -0.00000 0.00000 -0.00000 -0.00000 3.13257 D64 -0.20336 -0.00000 0.00000 -0.00000 -0.00000 -0.20337 D65 -0.02615 0.00000 0.00000 0.00000 0.00000 -0.02615 D66 2.92110 0.00000 0.00000 0.00000 0.00000 2.92110 D67 -2.83580 0.00000 0.00000 -0.00000 -0.00000 -2.83580 D68 0.48866 0.00000 0.00000 -0.00001 -0.00001 0.48865 D69 0.49639 -0.00000 0.00000 -0.00000 -0.00000 0.49639 D70 -2.46234 -0.00000 0.00000 -0.00001 -0.00001 -2.46235 D71 -0.26150 0.00000 0.00000 0.00000 0.00000 -0.26150 D72 2.68490 0.00000 0.00000 0.00001 0.00001 2.68490 D73 2.76701 -0.00000 0.00000 0.00001 0.00001 2.76702 D74 -0.25585 -0.00000 0.00000 0.00000 0.00000 -0.25585 D75 -0.07121 -0.00000 0.00000 -0.00004 -0.00004 -0.07125 D76 3.05469 -0.00000 0.00000 -0.00004 -0.00004 3.05464 D77 1.26045 -0.00000 0.00000 -0.00004 -0.00004 1.26042 D78 -1.89684 -0.00000 0.00000 -0.00004 -0.00004 -1.89687 D79 -2.68647 -0.00000 0.00000 -0.00004 -0.00004 -2.68651 D80 0.43942 -0.00000 0.00000 -0.00004 -0.00004 0.43939 D81 0.00837 0.00000 0.00000 -0.00000 -0.00000 0.00837 D82 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D83 -3.12118 -0.00000 0.00000 -0.00000 -0.00000 -3.12118 D84 0.01010 0.00000 0.00000 -0.00000 -0.00000 0.01010 D85 -2.95282 0.00000 0.00000 0.00000 0.00000 -2.95282 D86 0.18930 -0.00000 0.00000 0.00000 0.00000 0.18930 D87 0.19951 -0.00000 0.00000 0.00000 0.00000 0.19951 D88 -2.94155 -0.00000 0.00000 0.00000 0.00000 -2.94155 D89 -3.13219 -0.00000 0.00000 0.00000 0.00000 -3.13219 D90 0.02199 -0.00000 0.00000 0.00000 0.00000 0.02199 D91 0.00888 -0.00000 0.00000 0.00000 0.00000 0.00888 D92 -3.12012 0.00000 0.00000 -0.00000 -0.00000 -3.12012 D93 3.13415 0.00000 0.00000 -0.00000 -0.00000 3.13415 D94 -0.00644 0.00000 0.00000 -0.00000 -0.00000 -0.00644 D95 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D96 3.13567 -0.00000 0.00000 0.00000 0.00000 3.13567 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D99 3.12443 -0.00000 0.00000 0.00000 0.00000 3.12443 D100 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D104 -0.00421 0.00000 0.00000 -0.00000 -0.00000 -0.00421 D105 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00186 -0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00092 -0.00000 0.00000 0.00000 0.00000 0.00092 D110 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 -0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00163 0.00000 0.00000 -0.00000 -0.00000 0.00163 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 0.000042 0.000004 NO Predicted change in Energy=-3.188541D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695307 5.257312 7.294696 2 9 0 -1.100811 8.022686 3.891037 3 9 0 3.912800 9.708379 3.997484 4 8 0 3.114901 5.640130 4.848028 5 1 0 3.295258 5.419606 3.912545 6 7 0 5.250475 7.453940 0.932542 7 7 0 4.383819 6.031065 2.448314 8 7 0 4.972025 7.081498 3.069409 9 7 0 2.056598 7.510308 8.469264 10 7 0 -0.504638 9.396282 15.391868 11 6 0 4.574671 6.304212 1.169911 12 6 0 5.477657 7.916547 2.150270 13 6 0 4.954543 7.172622 4.519301 14 6 0 3.552137 6.930091 5.046566 15 6 0 2.440563 8.033169 4.940792 16 6 0 1.079878 7.561382 4.598064 17 6 0 0.133647 8.438830 4.214314 18 6 0 0.374084 9.858627 4.381667 19 6 0 1.662518 10.257979 4.341434 20 6 0 2.679089 9.399449 4.452147 21 6 0 3.098864 7.552768 6.298600 22 6 0 2.318462 6.883473 7.359223 23 6 0 1.041596 5.476936 8.864626 24 6 0 1.332582 6.725910 9.338972 25 6 0 0.939180 7.282746 10.647942 26 6 0 0.403086 6.470683 11.655029 27 6 0 0.027916 7.009343 12.875156 28 6 0 0.191204 8.379807 13.107592 29 6 0 0.732400 9.200522 12.112261 30 6 0 1.102058 8.651023 10.894654 31 6 0 -0.193631 8.942251 14.371004 32 1 0 4.213529 5.650009 0.389904 33 1 0 5.989133 8.831486 2.408602 34 1 0 0.850604 6.506703 4.674706 35 1 0 -0.454806 10.488598 4.698985 36 1 0 3.738310 8.328390 6.707348 37 1 0 0.478310 4.686878 9.339045 38 1 0 0.285238 5.404488 11.496227 39 1 0 -0.384982 6.373621 13.649995 40 1 0 0.859466 10.261563 12.294690 41 1 0 1.521755 9.280151 10.118962 42 1 0 5.338652 8.148589 4.802715 43 1 0 5.601555 6.395944 4.935109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201006 0.000000 3 F 5.966648 5.290481 0.000000 4 O 2.854466 4.936054 4.232106 0.000000 5 H 3.745013 5.109003 4.333838 0.977900 0.000000 6 N 7.611925 7.029581 4.033081 4.814730 4.103877 7 N 5.595910 6.010755 4.018013 2.742555 1.924271 8 N 5.649565 6.200020 2.980569 2.947870 2.506852 9 N 2.566346 5.584973 5.317313 4.210810 5.164204 10 N 9.356015 11.597900 12.224694 11.763600 12.729022 11 C 6.848337 6.524475 4.474550 4.012540 3.153009 12 C 6.916851 6.805717 3.011917 4.247657 3.755422 13 C 4.689760 6.146920 2.790624 2.416791 2.488864 14 C 3.361561 4.917208 2.991578 1.376442 1.906188 15 C 3.715057 3.693701 2.421496 2.487966 2.935729 16 C 3.599905 2.338396 3.604960 2.809806 3.156746 17 C 4.695699 1.342226 3.992589 4.137896 4.382072 18 C 5.603879 2.405558 3.562679 5.052255 5.334626 19 C 5.807711 3.582650 2.341822 4.867297 5.124416 20 C 5.119103 4.061769 1.350629 3.805146 4.063248 21 C 2.869024 4.863584 3.256423 2.400542 3.206588 22 C 1.742666 5.001755 4.671542 2.913129 3.869965 23 C 1.714717 5.983923 7.059603 4.523083 5.441083 24 C 2.543111 6.105983 6.639590 4.952187 5.916472 25 C 3.989784 7.096819 7.678197 6.408663 7.374820 26 C 4.706869 8.059156 9.024344 7.374214 8.331596 27 C 6.082051 9.111272 10.059333 8.708559 9.671152 28 C 6.767722 9.313523 9.930229 9.180100 10.146271 29 C 6.299606 8.505086 8.730549 8.433374 9.386102 30 C 4.982863 7.368724 7.522582 7.048312 8.000127 31 C 8.198841 10.559274 11.183007 10.608367 11.574141 32 H 7.360150 6.791888 5.438331 4.591509 3.647644 33 H 7.421965 7.288283 2.757652 4.939308 4.599970 34 H 3.023053 2.592366 4.481786 2.430644 2.781907 35 H 6.223107 2.674102 4.491863 6.022679 6.354223 36 H 3.735018 5.607330 3.046011 3.327530 4.058108 37 H 2.446598 6.580427 8.095892 5.294292 6.157839 38 H 4.434278 8.161802 9.376238 7.229182 8.159208 39 H 6.779644 9.923159 11.079825 9.500622 10.453336 40 H 7.123278 8.914967 8.858470 9.049718 9.981882 41 H 4.918317 6.873582 6.585816 6.600804 7.521219 42 H 5.276686 6.504898 2.261503 3.352535 3.523522 43 H 4.703499 6.975535 3.834484 2.600440 2.705157 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185732 6.622383 6.151587 0.000000 10 N 15.683308 14.239286 13.681924 7.618351 0.000000 11 C 1.354596 1.321116 2.090491 7.815108 15.415068 12 C 1.322301 2.200080 1.340816 7.197108 14.605389 13 C 3.609925 2.432666 1.452858 4.910634 12.367701 14 C 4.481515 2.872430 2.438884 3.779967 11.382653 15 C 4.929218 3.741271 3.288777 3.587607 10.943366 16 C 5.553511 4.228394 4.209024 3.992841 11.062719 17 C 6.158081 5.194232 5.153936 4.760724 11.236629 18 C 6.438802 5.870780 5.529514 5.005387 11.054883 19 C 5.688288 5.371795 4.760348 4.974332 11.293856 20 C 4.773327 4.274045 3.541528 4.482587 11.393578 21 C 5.782195 4.334904 3.762778 2.408299 9.953456 22 C 7.086916 5.395306 5.048080 1.301417 8.877358 23 C 9.194627 7.255795 7.183831 2.306760 7.768977 24 C 9.303118 7.567960 7.258058 1.376907 6.866135 25 C 10.630409 8.981433 8.587113 2.459074 5.390405 26 C 11.808291 10.040075 9.744803 3.736847 4.831879 27 C 13.042194 11.342396 10.981898 4.876310 3.509264 28 C 13.216857 11.692511 11.194059 5.074427 2.595252 29 C 12.183993 10.806026 10.209695 4.228682 3.510613 30 C 10.857535 9.432645 8.869866 2.845153 4.833406 31 C 14.575515 13.098801 12.564730 6.476459 1.159755 32 H 2.150321 2.100299 3.131170 8.566745 16.166465 33 H 2.149884 3.228152 2.129233 7.344519 14.527672 34 H 5.853198 4.203173 4.460211 4.106132 11.182303 35 H 7.479671 6.953230 6.611683 5.421473 10.748646 36 H 6.033216 4.881982 4.038736 2.569390 9.724396 37 H 10.054824 8.033804 8.076881 3.349518 7.731839 38 H 11.850962 9.952673 9.787216 4.090807 5.633324 39 H 13.952028 12.179345 11.880547 5.838951 3.490690 40 H 12.500485 11.281369 10.589228 4.861729 3.493136 41 H 10.081107 8.808337 8.150745 2.477883 5.650070 42 H 3.933008 3.307388 2.068199 4.962143 12.158575 43 H 4.154896 2.792878 2.084977 5.128234 12.475232 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057802 3.615143 1.517752 0.000000 15 C 4.665110 4.126083 2.690407 1.569575 0.000000 16 C 5.054333 5.045622 3.894915 2.590704 1.480374 17 C 5.792035 5.752521 4.993729 3.828186 2.452385 18 C 6.371355 5.898921 5.311700 4.372463 2.813406 19 C 5.845636 4.983853 4.515361 3.891364 2.431947 20 C 4.893546 3.915306 3.184487 2.685755 1.470507 21 C 5.480907 4.795794 2.598838 1.469956 1.583599 22 C 6.613139 6.179074 3.885574 2.621547 2.680582 23 C 8.507387 8.409097 6.088379 4.795003 4.887526 24 C 8.799007 8.383121 6.045443 4.836617 4.720226 25 C 10.198402 9.654528 7.327722 6.190906 5.948853 26 C 11.285723 10.871166 8.492768 7.334805 7.188439 27 C 12.577080 12.064240 9.701475 8.585641 8.356028 28 C 12.885305 12.174732 9.894717 8.853117 8.477994 29 C 11.953522 11.108886 8.921430 7.939132 7.463947 30 C 10.589485 9.805590 7.594237 6.569979 6.133662 31 C 14.281624 13.511548 11.255724 10.248156 9.833326 32 H 1.080193 3.135937 4.463113 4.874480 5.434468 33 H 3.149947 1.079563 2.877022 4.063632 4.431890 34 H 5.117936 5.456195 4.160519 2.759677 2.220106 35 H 7.433646 6.950218 6.347365 5.370231 3.804046 36 H 5.954830 4.895090 2.757276 2.179013 2.211792 37 H 9.280662 9.332884 7.031751 5.736356 5.864531 38 H 11.217911 10.982649 8.579406 7.389061 7.384383 39 H 13.429649 12.999801 10.607474 9.477845 9.305268 40 H 12.378371 11.390173 9.314928 8.419292 7.845089 41 H 9.912720 9.000480 6.897964 5.947641 5.404870 42 H 4.145196 2.666201 1.086451 2.176198 2.903672 43 H 3.903795 3.175360 1.093047 2.120813 3.559833 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770733 2.379687 1.349505 0.000000 20 C 2.440750 2.731049 2.351353 1.335196 0.000000 21 C 2.639734 3.731201 4.051671 3.634798 2.644964 22 C 3.101234 4.133160 4.636592 4.574342 3.861513 23 C 4.748677 5.587718 6.304102 6.610839 6.126783 24 C 4.820589 5.534769 5.942012 6.128602 5.730791 25 C 6.057925 6.586121 6.798581 7.010512 6.774629 26 C 7.172756 7.701328 8.023765 8.331774 8.101814 27 C 8.361915 8.778656 8.965356 9.276313 9.148137 28 C 8.594860 8.893660 8.852238 9.085033 9.063442 29 C 7.698745 7.957152 7.766826 7.897411 7.906107 30 C 6.390216 6.753503 6.663877 6.770607 6.674809 31 C 9.951833 10.174424 10.047333 10.284391 10.336599 32 H 5.584060 6.248925 6.956146 6.584499 5.737127 33 H 5.523376 6.140153 6.039601 4.948769 3.931291 34 H 1.082030 2.111659 3.398284 3.852577 3.429413 35 H 3.306665 2.186946 1.088400 2.159651 3.326932 36 H 3.479172 4.384177 4.366741 3.691852 2.712019 37 H 5.576877 6.360723 7.164736 7.577310 7.136773 38 H 7.271059 7.890277 8.394297 8.754676 8.444484 39 H 9.246299 9.672959 9.930929 10.292221 10.156012 40 H 8.159510 8.315146 7.938128 7.993697 8.096898 41 H 5.799115 6.123687 5.879485 5.861382 5.785020 42 H 4.303934 5.246192 5.267679 4.263363 2.959869 43 H 4.681603 5.881407 6.294674 5.548313 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540011 1.475884 0.000000 26 C 6.093395 4.721548 3.030112 2.508630 1.400381 27 C 7.278538 5.973940 4.411368 3.779826 2.421907 28 C 7.449889 6.309357 5.210814 4.270903 2.795154 29 C 6.489523 5.520478 4.950539 3.764978 2.421746 30 C 5.130021 4.135595 3.768222 2.485830 1.399849 31 C 8.828074 7.727499 6.622265 5.706386 4.230650 32 H 6.306795 7.326945 9.050527 9.462729 10.891031 33 H 5.012071 6.463531 8.798373 8.610862 9.787101 34 H 2.964111 3.082726 4.318834 4.694223 6.024088 35 H 4.879184 5.269233 6.686445 6.235549 6.900056 36 H 1.085153 2.128073 4.478494 3.909082 4.945380 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288635 4.841095 2.739097 2.738035 2.162194 39 H 8.220132 6.866030 5.073354 4.653928 3.404737 40 H 6.950220 6.156215 5.889920 4.632596 3.404626 41 H 4.479542 3.740985 4.033405 2.677372 2.146821 42 H 2.758501 4.154251 6.488570 6.216933 7.366935 43 H 3.075843 4.110075 6.089245 6.142233 7.427020 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920405 13.238152 13.615083 12.733345 11.359451 33 H 11.057745 12.182162 12.177372 11.042212 9.794343 34 H 6.994747 8.256927 8.663538 7.911249 6.584003 35 H 8.078749 8.898765 8.693043 7.617432 6.647318 36 H 6.249348 7.317702 7.317631 6.245735 4.958574 37 H 2.924278 4.254501 5.284137 5.303610 4.303885 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609843 9.729651 9.773468 8.703654 7.437264 43 H 8.496293 9.720394 9.999854 9.115144 7.800451 31 32 33 34 35 31 C 0.000000 32 H 15.024416 0.000000 33 H 13.466176 4.165298 0.000000 34 H 10.051891 5.513866 6.078184 0.000000 35 H 9.798334 7.985830 7.036777 4.190486 0.000000 36 H 8.635312 6.878202 4.878373 3.973541 5.126621 37 H 6.624222 9.745081 9.776399 5.020599 7.487377 38 H 4.583604 11.783131 11.263377 6.933085 8.520467 39 H 2.674758 14.053467 13.154442 9.060916 9.851827 40 H 2.675944 13.200004 11.229129 8.494893 7.711912 41 H 4.597454 10.727449 8.922355 6.146738 5.894344 42 H 11.080984 5.194392 2.573179 4.780665 6.249045 43 H 11.362393 4.810606 3.530626 4.759371 7.313350 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588344 2.281595 0.000000 39 H 8.308009 4.708998 2.455022 0.000000 40 H 6.575963 6.321252 4.955649 4.301348 0.000000 41 H 4.178286 4.774432 4.294951 4.954973 2.477011 42 H 2.494203 7.495643 8.824409 10.685732 8.980950 43 H 3.216654 6.968730 8.502616 10.573002 9.570467 41 42 43 41 H 0.000000 42 H 6.641658 0.000000 43 H 7.199705 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248764 0.0642521 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8928702797 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8587531469 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000028 0.000017 -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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3052. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1224 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3052. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1966 1848. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001610 -0.000000276 0.000000131 2 9 -0.000000224 -0.000002299 -0.000000135 3 9 -0.000001331 0.000001014 -0.000000028 4 8 0.000001348 0.000000542 0.000000071 5 1 0.000001503 0.000000532 0.000000115 6 7 0.000000301 0.000001768 0.000000158 7 7 0.000001177 0.000001232 0.000000119 8 7 0.000000415 0.000001739 0.000000058 9 7 -0.000000088 0.000000050 -0.000000067 10 7 -0.000001458 -0.000001390 -0.000000138 11 6 0.000000982 0.000001299 0.000000119 12 6 0.000000021 0.000002076 0.000000119 13 6 0.000000332 0.000001754 0.000000179 14 6 0.000000470 0.000000875 0.000000171 15 6 -0.000000238 0.000000183 0.000000072 16 6 0.000000028 -0.000000734 -0.000000058 17 6 -0.000000365 -0.000001495 -0.000000105 18 6 -0.000001433 -0.000001247 -0.000000118 19 6 -0.000001773 -0.000000406 -0.000000160 20 6 -0.000001027 0.000000113 -0.000000070 21 6 0.000000092 0.000000556 -0.000000077 22 6 0.000000501 0.000000134 -0.000000005 23 6 0.000001254 -0.000000671 0.000000051 24 6 0.000000543 -0.000000490 0.000000037 25 6 0.000000076 -0.000000645 -0.000000022 26 6 0.000000567 -0.000000981 -0.000000005 27 6 0.000000167 -0.000001158 -0.000000017 28 6 -0.000000713 -0.000001053 -0.000000124 29 6 -0.000001216 -0.000000691 -0.000000109 30 6 -0.000000836 -0.000000517 -0.000000078 31 6 -0.000001122 -0.000001266 -0.000000171 32 1 0.000001495 0.000001059 0.000000166 33 1 -0.000000641 0.000002298 0.000000081 34 1 0.000000790 -0.000000952 0.000000017 35 1 -0.000001824 -0.000001825 -0.000000197 36 1 -0.000000472 0.000000993 0.000000006 37 1 0.000001823 -0.000001000 0.000000067 38 1 0.000001292 -0.000001035 0.000000031 39 1 0.000000596 -0.000001392 -0.000000043 40 1 -0.000001930 -0.000000643 -0.000000158 41 1 -0.000001221 -0.000000286 -0.000000074 42 1 -0.000000316 0.000002012 0.000000089 43 1 0.000000849 0.000002225 0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002299 RMS 0.000000917 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 0.000000035 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= -3.96D-11 DEPred=-3.19D-11 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-1.65304663D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99651167D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000632 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 0.00000 -0.00000 -0.00000 3.29316 R2 3.24035 -0.00000 0.00000 0.00000 0.00000 3.24035 R3 2.53644 0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 -0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 0.00000 0.00000 0.00000 0.00000 2.55982 R8 2.49879 0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 0.00000 0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 -0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 0.00000 0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R15 2.19162 0.00000 0.00000 0.00000 0.00000 2.19162 R16 2.04127 -0.00000 0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 0.00000 0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 0.00000 0.00000 -0.00000 -0.00000 2.96607 R22 2.77781 -0.00000 0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 0.00000 0.00000 0.00000 0.00000 2.79750 R24 2.77886 -0.00000 0.00000 0.00000 0.00000 2.77886 R25 2.99257 -0.00000 0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 -0.00000 0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 -0.00000 0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R29 2.55019 -0.00000 0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 0.00000 0.00000 -0.00000 -0.00000 2.52315 R32 2.79137 -0.00000 0.00000 -0.00000 -0.00000 2.79137 R33 2.05064 -0.00000 0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 -0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R36 2.78902 0.00000 0.00000 0.00000 0.00000 2.78902 R37 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R38 2.64533 0.00000 0.00000 0.00000 0.00000 2.64533 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 -0.00000 0.00000 0.00000 0.00000 2.64485 R42 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 0.00000 0.00000 -0.00000 -0.00000 2.64369 R44 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.55370 0.00000 0.00000 0.00000 0.00000 1.55370 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79392 0.00000 0.00000 0.00000 0.00000 1.79392 A4 1.79324 -0.00000 0.00000 -0.00000 -0.00000 1.79324 A5 1.90961 0.00000 0.00000 0.00000 0.00000 1.90961 A6 2.09550 -0.00000 0.00000 0.00000 0.00000 2.09550 A7 2.27783 -0.00000 0.00000 -0.00000 -0.00000 2.27783 A8 1.94999 -0.00000 0.00000 -0.00000 -0.00000 1.94999 A9 2.00108 -0.00000 0.00000 -0.00000 -0.00000 2.00108 A10 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A11 2.12379 -0.00000 0.00000 -0.00000 -0.00000 2.12379 A12 1.92690 -0.00000 0.00000 -0.00000 -0.00000 1.92690 A13 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A14 2.14415 0.00000 0.00000 0.00000 0.00000 2.14415 A15 1.92600 0.00000 0.00000 0.00000 0.00000 1.92601 A16 1.88853 -0.00000 0.00000 -0.00000 -0.00000 1.88853 A17 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A18 1.96016 -0.00000 0.00000 -0.00000 -0.00000 1.96016 A19 1.87680 -0.00000 0.00000 0.00000 0.00000 1.87680 A20 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A21 1.97487 0.00000 0.00000 0.00000 0.00000 1.97487 A22 2.00860 -0.00000 0.00000 0.00000 0.00000 2.00860 A23 2.00633 0.00000 0.00000 0.00000 0.00000 2.00633 A24 2.11608 0.00000 0.00000 0.00000 0.00000 2.11608 A25 2.10962 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2.09610 A44 2.19267 -0.00000 0.00000 -0.00000 -0.00000 2.19267 A45 2.02851 -0.00000 0.00000 -0.00000 -0.00000 2.02851 A46 2.13351 -0.00000 0.00000 -0.00000 -0.00000 2.13351 A47 1.92954 0.00000 0.00000 0.00000 0.00000 1.92954 A48 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A49 1.99225 -0.00000 0.00000 -0.00000 -0.00000 1.99225 A50 2.19586 -0.00000 0.00000 -0.00000 -0.00000 2.19586 A51 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A52 1.93209 -0.00000 0.00000 -0.00000 -0.00000 1.93209 A53 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A54 2.24820 0.00000 0.00000 0.00000 0.00000 2.24820 A55 1.99670 0.00000 0.00000 0.00000 0.00000 1.99670 A56 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A57 2.20879 -0.00000 0.00000 -0.00000 -0.00000 2.20879 A58 2.11891 -0.00000 0.00000 -0.00000 -0.00000 2.11891 A59 2.08757 0.00000 0.00000 0.00000 0.00000 2.08757 A60 2.07671 0.00000 0.00000 0.00000 0.00000 2.07671 A61 2.10775 -0.00000 0.00000 -0.00000 -0.00000 2.10775 A62 2.10186 -0.00000 0.00000 0.00000 0.00000 2.10186 A63 2.07351 0.00000 0.00000 0.00000 0.00000 2.07351 A64 2.08904 -0.00000 0.00000 -0.00000 -0.00000 2.08904 A65 2.09974 0.00000 0.00000 -0.00000 -0.00000 2.09974 A66 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A67 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A68 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A69 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A70 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A71 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A72 2.09970 0.00000 0.00000 -0.00000 -0.00000 2.09970 A73 2.10749 -0.00000 0.00000 -0.00000 -0.00000 2.10749 A74 2.07889 0.00000 0.00000 0.00000 0.00000 2.07889 A75 2.09681 -0.00000 0.00000 -0.00000 -0.00000 2.09681 A76 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 A77 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D2 3.13443 -0.00000 0.00000 -0.00000 -0.00000 3.13443 D3 -0.00873 -0.00000 0.00000 -0.00000 -0.00000 -0.00873 D4 3.12197 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-2.58470 D41 2.44943 0.00000 0.00000 0.00001 0.00001 2.44944 D42 -0.10031 0.00000 0.00000 0.00001 0.00001 -0.10031 D43 0.07800 0.00000 0.00000 -0.00000 -0.00000 0.07800 D44 2.67106 -0.00000 0.00000 -0.00000 -0.00000 2.67106 D45 -2.39295 0.00000 0.00000 -0.00000 -0.00000 -2.39296 D46 0.20010 0.00000 0.00000 -0.00000 -0.00000 0.20010 D47 -2.89969 -0.00000 0.00000 -0.00000 -0.00000 -2.89969 D48 0.25883 -0.00000 0.00000 -0.00000 -0.00000 0.25883 D49 -0.27818 -0.00000 0.00000 -0.00000 -0.00000 -0.27818 D50 2.88034 -0.00000 0.00000 -0.00000 -0.00000 2.88034 D51 2.27672 0.00000 0.00000 -0.00000 -0.00000 2.27672 D52 -0.84794 0.00000 0.00000 -0.00000 -0.00000 -0.84794 D53 0.06503 0.00000 0.00000 0.00001 0.00001 0.06503 D54 3.09161 0.00000 0.00000 0.00000 0.00000 3.09161 D55 -2.50838 0.00000 0.00000 0.00001 0.00001 -2.50838 D56 0.51820 0.00000 0.00000 0.00000 0.00000 0.51820 D57 1.22660 -0.00000 0.00000 0.00001 0.00001 1.22661 D58 -2.03000 -0.00000 0.00000 0.00000 0.00000 -2.03000 D59 -0.22249 0.00000 0.00000 0.00000 0.00000 -0.22248 D60 -2.56454 -0.00000 0.00000 0.00000 0.00000 -2.56453 D61 2.28300 0.00000 0.00000 0.00000 0.00000 2.28300 D62 -0.05905 0.00000 0.00000 0.00000 0.00000 -0.05905 D63 3.13257 0.00000 0.00000 0.00000 0.00000 3.13257 D64 -0.20337 -0.00000 0.00000 0.00000 0.00000 -0.20337 D65 -0.02615 -0.00000 0.00000 -0.00000 -0.00000 -0.02615 D66 2.92110 -0.00000 0.00000 -0.00000 -0.00000 2.92110 D67 -2.83580 0.00000 0.00000 0.00000 0.00000 -2.83580 D68 0.48865 -0.00000 0.00000 0.00000 0.00000 0.48865 D69 0.49639 0.00000 0.00000 0.00000 0.00000 0.49639 D70 -2.46235 0.00000 0.00000 0.00000 0.00000 -2.46235 D71 -0.26150 -0.00000 0.00000 -0.00000 -0.00000 -0.26150 D72 2.68490 -0.00000 0.00000 -0.00000 -0.00000 2.68490 D73 2.76702 -0.00000 0.00000 -0.00000 -0.00000 2.76702 D74 -0.25585 -0.00000 0.00000 -0.00000 -0.00000 -0.25585 D75 -0.07125 -0.00000 0.00000 0.00001 0.00001 -0.07124 D76 3.05464 -0.00000 0.00000 0.00001 0.00001 3.05465 D77 1.26042 0.00000 0.00000 0.00001 0.00001 1.26042 D78 -1.89687 -0.00000 0.00000 0.00001 0.00001 -1.89687 D79 -2.68651 0.00000 0.00000 0.00001 0.00001 -2.68650 D80 0.43939 0.00000 0.00000 0.00001 0.00001 0.43939 D81 0.00837 0.00000 0.00000 0.00000 0.00000 0.00837 D82 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D83 -3.12118 0.00000 0.00000 0.00000 0.00000 -3.12118 D84 0.01010 0.00000 0.00000 0.00000 0.00000 0.01010 D85 -2.95282 0.00000 0.00000 -0.00000 -0.00000 -2.95282 D86 0.18930 -0.00000 0.00000 -0.00000 -0.00000 0.18929 D87 0.19951 -0.00000 0.00000 -0.00000 -0.00000 0.19951 D88 -2.94155 -0.00000 0.00000 -0.00000 -0.00000 -2.94156 D89 -3.13219 -0.00000 0.00000 -0.00000 -0.00000 -3.13219 D90 0.02199 -0.00000 0.00000 -0.00000 -0.00000 0.02199 D91 0.00888 -0.00000 0.00000 -0.00000 -0.00000 0.00888 D92 -3.12012 0.00000 0.00000 0.00000 0.00000 -3.12012 D93 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D94 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D95 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D96 3.13567 -0.00000 0.00000 -0.00000 -0.00000 3.13567 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D99 3.12443 -0.00000 0.00000 -0.00000 -0.00000 3.12443 D100 -0.01088 -0.00000 0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D104 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D105 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D110 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D111 -3.13895 -0.00000 0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 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 0.000006 0.000004 NO Predicted change in Energy=-3.421443D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695313 5.257310 7.294697 2 9 0 -1.100818 8.022689 3.891052 3 9 0 3.912793 9.708376 3.997469 4 8 0 3.114899 5.640130 4.848025 5 1 0 3.295254 5.419607 3.912542 6 7 0 5.250492 7.453934 0.932542 7 7 0 4.383817 6.031068 2.448312 8 7 0 4.972026 7.081498 3.069408 9 7 0 2.056593 7.510310 8.469261 10 7 0 -0.504632 9.396280 15.391869 11 6 0 4.574679 6.304211 1.169910 12 6 0 5.477670 7.916541 2.150270 13 6 0 4.954540 7.172624 4.519300 14 6 0 3.552134 6.930091 5.046564 15 6 0 2.440560 8.033169 4.940792 16 6 0 1.079874 7.561383 4.598069 17 6 0 0.133642 8.438831 4.214323 18 6 0 0.374080 9.858628 4.381676 19 6 0 1.662514 10.257979 4.341436 20 6 0 2.679086 9.399449 4.452143 21 6 0 3.098863 7.552768 6.298598 22 6 0 2.318462 6.883474 7.359222 23 6 0 1.041599 5.476935 8.864626 24 6 0 1.332579 6.725911 9.338970 25 6 0 0.939177 7.282748 10.647940 26 6 0 0.403084 6.470684 11.655027 27 6 0 0.027916 7.009343 12.875154 28 6 0 0.191204 8.379807 13.107591 29 6 0 0.732398 9.200523 12.112260 30 6 0 1.102054 8.651024 10.894652 31 6 0 -0.193628 8.942250 14.371004 32 1 0 4.213537 5.650009 0.389901 33 1 0 5.989151 8.831477 2.408604 34 1 0 0.850599 6.506704 4.674712 35 1 0 -0.454808 10.488600 4.699000 36 1 0 3.738311 8.328390 6.707346 37 1 0 0.478315 4.686876 9.339046 38 1 0 0.285236 5.404488 11.496225 39 1 0 -0.384981 6.373621 13.649994 40 1 0 0.859465 10.261563 12.294689 41 1 0 1.521751 9.280153 10.118960 42 1 0 5.338648 8.148592 4.802713 43 1 0 5.601553 6.395947 4.935110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201007 0.000000 3 F 5.966651 5.290479 0.000000 4 O 2.854466 4.936056 4.232104 0.000000 5 H 3.745013 5.109006 4.333833 0.977900 0.000000 6 N 7.611930 7.029610 4.033080 4.814733 4.103882 7 N 5.595909 6.010763 4.018003 2.742555 1.924272 8 N 5.649564 6.200030 2.980564 2.947871 2.506855 9 N 2.566346 5.584960 5.317320 4.210811 5.164204 10 N 9.356015 11.597887 12.224704 11.763601 12.729022 11 C 6.848340 6.524496 4.474542 4.012542 3.153012 12 C 6.916854 6.805740 3.011919 4.247661 3.755426 13 C 4.689757 6.146924 2.790624 2.416791 2.488866 14 C 3.361560 4.917209 2.991579 1.376442 1.906189 15 C 3.715058 3.693701 2.421496 2.487966 2.935729 16 C 3.599906 2.338396 3.604959 2.809807 3.156748 17 C 4.695700 1.342226 3.992587 4.137898 4.382074 18 C 5.603881 2.405559 3.562678 5.052256 5.334627 19 C 5.807712 3.582649 2.341822 4.867297 5.124415 20 C 5.119105 4.061769 1.350629 3.805146 4.063247 21 C 2.869023 4.863582 3.256428 2.400542 3.206589 22 C 1.742666 5.001749 4.671547 2.913129 3.869965 23 C 1.714717 5.983916 7.059608 4.523083 5.441083 24 C 2.543111 6.105970 6.639596 4.952188 5.916472 25 C 3.989784 7.096804 7.678205 6.408663 7.374820 26 C 4.706868 8.059141 9.024351 7.374214 8.331596 27 C 6.082050 9.111257 10.059341 8.708559 9.671152 28 C 6.767722 9.313508 9.930238 9.180100 10.146272 29 C 6.299607 8.505071 8.730559 8.433375 9.386103 30 C 4.982863 7.368708 7.522591 7.048313 8.000127 31 C 8.198841 10.559260 11.183017 10.608367 11.574141 32 H 7.360154 6.791910 5.438321 4.591511 3.647646 33 H 7.421969 7.288310 2.757664 4.939312 4.599975 34 H 3.023053 2.592366 4.481784 2.430646 2.781909 35 H 6.223107 2.674103 4.491863 6.022680 6.354224 36 H 3.735017 5.607329 3.046020 3.327530 4.058108 37 H 2.446598 6.580421 8.095897 5.294292 6.157839 38 H 4.434277 8.161787 9.376244 7.229182 8.159208 39 H 6.779643 9.923144 11.079832 9.500621 10.453336 40 H 7.123279 8.914952 8.858481 9.049719 9.981883 41 H 4.918318 6.873567 6.585826 6.600805 7.521220 42 H 5.276683 6.504898 2.261506 3.352536 3.523524 43 H 4.703494 6.975538 3.834484 2.600441 2.705162 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185738 6.622382 6.151588 0.000000 10 N 15.683313 14.239285 13.681924 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815110 15.415071 12 C 1.322301 2.200080 1.340816 7.197113 14.605393 13 C 3.609925 2.432666 1.452858 4.910633 12.367699 14 C 4.481519 2.872429 2.438885 3.779967 11.382652 15 C 4.929229 3.741271 3.288780 3.587604 10.943365 16 C 5.553530 4.228399 4.209030 3.992833 11.062713 17 C 6.158106 5.194238 5.153944 4.760713 11.236620 18 C 6.438826 5.870784 5.529521 5.005377 11.054874 19 C 5.688305 5.371795 4.760352 4.974326 11.293853 20 C 4.773338 4.274042 3.541529 4.482586 11.393581 21 C 5.782200 4.334903 3.762778 2.408299 9.953456 22 C 7.086921 5.395305 5.048081 1.301417 8.877357 23 C 9.194633 7.255795 7.183831 2.306760 7.768977 24 C 9.303123 7.567960 7.258059 1.376907 6.866135 25 C 10.630414 8.981433 8.587113 2.459075 5.390405 26 C 11.808296 10.040075 9.744803 3.736847 4.831878 27 C 13.042199 11.342395 10.981898 4.876310 3.509263 28 C 13.216863 11.692510 11.194059 5.074427 2.595252 29 C 12.184000 10.806025 10.209695 4.228682 3.510613 30 C 10.857541 9.432645 8.869866 2.845153 4.833406 31 C 14.575520 13.098800 12.564730 6.476459 1.159756 32 H 2.150321 2.100299 3.131170 8.566748 16.166468 33 H 2.149884 3.228152 2.129233 7.344526 14.527677 34 H 5.853216 4.203179 4.460218 4.106123 11.182297 35 H 7.479696 6.953235 6.611689 5.421459 10.748632 36 H 6.033219 4.881980 4.038735 2.569391 9.724397 37 H 10.054829 8.033804 8.076881 3.349518 7.731839 38 H 11.850966 9.952672 9.787216 4.090807 5.633324 39 H 13.952033 12.179345 11.880547 5.838950 3.490690 40 H 12.500491 11.281368 10.589229 4.861729 3.493136 41 H 10.081114 8.808337 8.150746 2.477883 5.650070 42 H 3.933008 3.307388 2.068199 4.962142 12.158572 43 H 4.154892 2.792880 2.084976 5.128232 12.475228 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057804 3.615147 1.517752 0.000000 15 C 4.665116 4.126094 2.690407 1.569575 0.000000 16 C 5.054346 5.045638 3.894916 2.590704 1.480374 17 C 5.792052 5.752542 4.993731 3.828187 2.452385 18 C 6.371370 5.898941 5.311701 4.372463 2.813405 19 C 5.845644 4.983869 4.515361 3.891363 2.431946 20 C 4.893549 3.915317 3.184486 2.685755 1.470507 21 C 5.480910 4.795798 2.598836 1.469956 1.583599 22 C 6.613142 6.179078 3.885573 2.621547 2.680581 23 C 8.507390 8.409101 6.088377 4.795002 4.887525 24 C 8.799010 8.383125 6.045442 4.836617 4.720224 25 C 10.198405 9.654533 7.327721 6.190907 5.948850 26 C 11.285726 10.871170 8.492766 7.334805 7.188437 27 C 12.577083 12.064243 9.701474 8.585640 8.356027 28 C 12.885308 12.174736 9.894716 8.853117 8.477993 29 C 11.953525 11.108891 8.921429 7.939133 7.463946 30 C 10.589488 9.805595 7.594236 6.569980 6.133661 31 C 14.281627 13.511552 11.255722 10.248156 9.833325 32 H 1.080193 3.135937 4.463113 4.874482 5.434474 33 H 3.149947 1.079563 2.877021 4.063638 4.431904 34 H 5.117950 5.456210 4.160521 2.759678 2.220106 35 H 7.433662 6.950238 6.347364 5.370230 3.804045 36 H 5.954831 4.895092 2.757273 2.179013 2.211792 37 H 9.280665 9.332887 7.031749 5.736356 5.864531 38 H 11.217914 10.982652 8.579405 7.389060 7.384381 39 H 13.429651 12.999805 10.607472 9.477845 9.305266 40 H 12.378374 11.390179 9.314926 8.419292 7.845088 41 H 9.912724 9.000486 6.897964 5.947642 5.404868 42 H 4.145196 2.666201 1.086451 2.176198 2.903670 43 H 3.903795 3.175355 1.093047 2.120813 3.559832 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770732 2.379686 1.349505 0.000000 20 C 2.440749 2.731049 2.351353 1.335195 0.000000 21 C 2.639733 3.731199 4.051669 3.634796 2.644965 22 C 3.101230 4.133154 4.636587 4.574340 3.861514 23 C 4.748673 5.587712 6.304098 6.610837 6.126784 24 C 4.820583 5.534759 5.942003 6.128598 5.730791 25 C 6.057918 6.586110 6.798570 7.010507 6.774630 26 C 7.172749 7.701317 8.023755 8.331770 8.101814 27 C 8.361908 8.778645 8.965346 9.276309 9.148138 28 C 8.594854 8.893650 8.852228 9.085029 9.063443 29 C 7.698739 7.957141 7.766815 7.897407 7.906109 30 C 6.390209 6.753491 6.663866 6.770603 6.674810 31 C 9.951827 10.174414 10.047323 10.284388 10.336601 32 H 5.584073 6.248942 6.956161 6.584507 5.737129 33 H 5.523395 6.140178 6.039626 4.948791 3.931307 34 H 1.082030 2.111659 3.398284 3.852576 3.429413 35 H 3.306665 2.186947 1.088400 2.159651 3.326932 36 H 3.479171 4.384176 4.366740 3.691852 2.712022 37 H 5.576874 6.360719 7.164733 7.577309 7.136775 38 H 7.271052 7.890267 8.394287 8.754671 8.444484 39 H 9.246292 9.672949 9.930919 10.292217 10.156013 40 H 8.159504 8.315136 7.938118 7.993693 8.096900 41 H 5.799109 6.123676 5.879473 5.861377 5.785021 42 H 4.303934 5.246192 5.267678 4.263361 2.959867 43 H 4.681604 5.881408 6.294674 5.548312 4.218423 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540011 1.475884 0.000000 26 C 6.093395 4.721548 3.030112 2.508630 1.400381 27 C 7.278538 5.973940 4.411368 3.779826 2.421907 28 C 7.449889 6.309357 5.210814 4.270903 2.795154 29 C 6.489523 5.520479 4.950539 3.764978 2.421746 30 C 5.130021 4.135595 3.768222 2.485830 1.399849 31 C 8.828074 7.727499 6.622265 5.706385 4.230650 32 H 6.306797 7.326948 9.050530 9.462733 10.891034 33 H 5.012077 6.463536 8.798378 8.610868 9.787107 34 H 2.964110 3.082721 4.318829 4.694216 6.024080 35 H 4.879180 5.269226 6.686438 6.235536 6.900041 36 H 1.085153 2.128073 4.478494 3.909083 4.945382 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288634 4.841094 2.739096 2.738034 2.162194 39 H 8.220132 6.866029 5.073354 4.653928 3.404737 40 H 6.950221 6.156216 5.889921 4.632596 3.404626 41 H 4.479543 3.740985 4.033406 2.677372 2.146821 42 H 2.758498 4.154249 6.488568 6.216931 7.366933 43 H 3.075840 4.110072 6.089242 6.142231 7.427018 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721374 32 H 11.920408 13.238155 13.615086 12.733349 11.359454 33 H 11.057750 12.182167 12.177377 11.042219 9.794350 34 H 6.994739 8.256919 8.663530 7.911242 6.583995 35 H 8.078734 8.898750 8.693028 7.617416 6.647301 36 H 6.249349 7.317703 7.317633 6.245737 4.958576 37 H 2.924277 4.254500 5.284137 5.303610 4.303885 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609842 9.729649 9.773465 8.703653 7.437263 43 H 8.496291 9.720391 9.999851 9.115141 7.800449 31 32 33 34 35 31 C 0.000000 32 H 15.024419 0.000000 33 H 13.466182 4.165298 0.000000 34 H 10.051884 5.513880 6.078201 0.000000 35 H 9.798320 7.985846 7.036802 4.190486 0.000000 36 H 8.635313 6.878202 4.878377 3.973540 5.126617 37 H 6.624222 9.745085 9.776403 5.020595 7.487372 38 H 4.583604 11.783134 11.263381 6.933076 8.520453 39 H 2.674757 14.053470 13.154447 9.060908 9.851813 40 H 2.675944 13.200007 11.229136 8.494886 7.711897 41 H 4.597454 10.727452 8.922363 6.146731 5.894328 42 H 11.080982 5.194391 2.573178 4.780665 6.249042 43 H 11.362389 4.810606 3.530619 4.759374 7.313348 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588345 2.281593 0.000000 39 H 8.308009 4.708998 2.455021 0.000000 40 H 6.575965 6.321253 4.955649 4.301348 0.000000 41 H 4.178289 4.774433 4.294951 4.954973 2.477011 42 H 2.494199 7.495640 8.824407 10.685730 8.980948 43 H 3.216648 6.968726 8.502614 10.572998 9.570464 41 42 43 41 H 0.000000 42 H 6.641657 0.000000 43 H 7.199703 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248763 0.0642521 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8927390987 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8586219738 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000002 -0.000003 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2869. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3275 1805. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2869. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3143 1147. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 3 cycles NFock= 3 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 0.000001411 -0.000000349 0.000000080 2 9 -0.000000056 -0.000002260 -0.000000110 3 9 -0.000001167 0.000001073 -0.000000020 4 8 0.000001311 0.000000531 0.000000106 5 1 0.000001575 0.000000649 0.000000169 6 7 0.000000205 0.000001836 0.000000081 7 7 0.000001281 0.000001226 0.000000111 8 7 0.000000490 0.000001697 0.000000181 9 7 0.000000066 -0.000000019 0.000000180 10 7 -0.000001458 -0.000001407 -0.000000189 11 6 0.000001029 0.000001326 0.000000147 12 6 -0.000000103 0.000001966 0.000000068 13 6 0.000000366 0.000001730 0.000000034 14 6 0.000000563 0.000000748 -0.000000021 15 6 -0.000000178 0.000000041 -0.000000008 16 6 0.000000056 -0.000000847 -0.000000005 17 6 -0.000000691 -0.000001355 -0.000000161 18 6 -0.000001338 -0.000001297 -0.000000148 19 6 -0.000001682 -0.000000515 -0.000000104 20 6 -0.000001288 0.000000393 -0.000000088 21 6 0.000000039 0.000000574 0.000000059 22 6 0.000000398 0.000000107 0.000000044 23 6 0.000001373 -0.000000618 0.000000043 24 6 0.000000467 -0.000000452 -0.000000045 25 6 0.000000110 -0.000000648 -0.000000032 26 6 0.000000599 -0.000000942 -0.000000063 27 6 0.000000186 -0.000001197 -0.000000037 28 6 -0.000000705 -0.000001072 -0.000000147 29 6 -0.000001206 -0.000000683 -0.000000139 30 6 -0.000000814 -0.000000599 -0.000000100 31 6 -0.000001181 -0.000001185 0.000000002 32 1 0.000001480 0.000001080 0.000000140 33 1 -0.000000699 0.000002358 0.000000082 34 1 0.000000785 -0.000001021 0.000000000 35 1 -0.000001831 -0.000001830 -0.000000249 36 1 -0.000000461 0.000001088 0.000000038 37 1 0.000001846 -0.000000987 0.000000042 38 1 0.000001272 -0.000001028 0.000000035 39 1 0.000000568 -0.000001388 -0.000000022 40 1 -0.000001935 -0.000000628 -0.000000141 41 1 -0.000001222 -0.000000286 -0.000000097 42 1 -0.000000300 0.000002023 0.000000096 43 1 0.000000841 0.000002165 0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002358 RMS 0.000000917 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 0.000000051 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= -2.36D-11 DEPred=-3.42D-12 R= 6.91D+00 Trust test= 6.91D+00 RLast= 3.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-4.43418210D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99651183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002141 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24035 -0.00000 0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 -0.00000 0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 -0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 -0.00000 0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 0.00000 0.00000 0.00000 0.00000 2.55982 R8 2.49879 0.00000 0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 -0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R14 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 -0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 0.00000 0.00000 0.00000 0.00000 2.04127 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 -0.00000 0.00000 0.00000 0.00000 2.86814 R19 2.05309 0.00000 0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R21 2.96607 -0.00000 0.00000 0.00000 0.00000 2.96607 R22 2.77781 0.00000 0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 0.00000 0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 0.00000 0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 0.00000 0.00000 0.00000 0.00000 2.99257 R26 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R27 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R28 2.73954 -0.00000 0.00000 -0.00000 -0.00000 2.73954 R29 2.55019 -0.00000 0.00000 0.00000 0.00000 2.55020 R30 2.05678 -0.00000 0.00000 0.00000 0.00000 2.05678 R31 2.52315 -0.00000 0.00000 0.00000 0.00000 2.52315 R32 2.79137 0.00000 0.00000 -0.00000 -0.00000 2.79137 R33 2.05064 0.00000 0.00000 0.00000 0.00000 2.05064 R34 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R35 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R36 2.78902 -0.00000 0.00000 -0.00000 -0.00000 2.78902 R37 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R38 2.64533 -0.00000 0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R42 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R43 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R44 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R47 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.55370 -0.00000 0.00000 -0.00000 -0.00000 1.55370 A2 1.86579 -0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79392 -0.00000 0.00000 -0.00000 -0.00000 1.79392 A4 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A5 1.90961 -0.00000 0.00000 -0.00000 -0.00000 1.90961 A6 2.09550 -0.00000 0.00000 -0.00000 -0.00000 2.09550 A7 2.27783 0.00000 0.00000 0.00000 0.00000 2.27783 A8 1.94999 0.00000 0.00000 0.00000 0.00000 1.94999 A9 2.00108 -0.00000 0.00000 0.00000 0.00000 2.00108 A10 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A11 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A12 1.92690 0.00000 0.00000 0.00000 0.00000 1.92690 A13 2.21214 0.00000 0.00000 -0.00000 -0.00000 2.21214 A14 2.14415 -0.00000 0.00000 0.00000 0.00000 2.14415 A15 1.92601 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A16 1.88853 0.00000 0.00000 0.00000 0.00000 1.88853 A17 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A18 1.96016 -0.00000 0.00000 0.00000 0.00000 1.96016 A19 1.87680 0.00000 0.00000 -0.00000 -0.00000 1.87680 A20 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A21 1.97487 0.00000 0.00000 -0.00000 -0.00000 1.97487 A22 2.00860 0.00000 0.00000 -0.00000 -0.00000 2.00859 A23 2.00633 0.00000 0.00000 -0.00000 -0.00000 2.00633 A24 2.11608 -0.00000 0.00000 -0.00000 -0.00000 2.11608 A25 2.10962 -0.00000 0.00000 0.00000 0.00000 2.10963 A26 2.02926 0.00000 0.00000 -0.00000 -0.00000 2.02926 A27 2.16578 -0.00000 0.00000 -0.00000 -0.00000 2.16578 A28 1.94794 -0.00000 0.00000 0.00000 0.00000 1.94794 A29 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A30 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A31 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A32 2.08174 0.00000 0.00000 0.00000 0.00000 2.08174 A33 2.10196 0.00000 0.00000 -0.00000 -0.00000 2.10196 A34 2.10946 -0.00000 0.00000 -0.00000 -0.00000 2.10946 A35 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A36 2.08154 -0.00000 0.00000 0.00000 0.00000 2.08154 A37 2.03166 0.00000 0.00000 0.00000 0.00000 2.03167 A38 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 A39 2.17064 -0.00000 0.00000 -0.00000 -0.00000 2.17064 A40 2.13431 0.00000 0.00000 -0.00000 -0.00000 2.13431 A41 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 A42 2.11820 0.00000 0.00000 -0.00000 -0.00000 2.11820 A43 2.09610 -0.00000 0.00000 0.00000 0.00000 2.09611 A44 2.19267 0.00000 0.00000 0.00000 0.00000 2.19267 A45 2.02851 -0.00000 0.00000 -0.00000 -0.00000 2.02851 A46 2.13351 0.00000 0.00000 0.00000 0.00000 2.13351 A47 1.92954 -0.00000 0.00000 -0.00000 -0.00000 1.92954 A48 1.94413 -0.00000 0.00000 -0.00000 -0.00000 1.94413 A49 1.99225 -0.00000 0.00000 -0.00000 -0.00000 1.99225 A50 2.19586 0.00000 0.00000 0.00000 0.00000 2.19586 A51 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A52 1.93209 0.00000 0.00000 0.00000 0.00000 1.93209 A53 2.10284 -0.00000 0.00000 -0.00000 -0.00000 2.10284 A54 2.24820 -0.00000 0.00000 0.00000 0.00000 2.24820 A55 1.99670 0.00000 0.00000 -0.00000 -0.00000 1.99670 A56 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A57 2.20879 0.00000 0.00000 0.00000 0.00000 2.20879 A58 2.11891 0.00000 0.00000 0.00000 0.00000 2.11891 A59 2.08757 -0.00000 0.00000 -0.00000 -0.00000 2.08757 A60 2.07671 -0.00000 0.00000 -0.00000 -0.00000 2.07671 A61 2.10775 0.00000 0.00000 0.00000 0.00000 2.10775 A62 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A63 2.07351 -0.00000 0.00000 -0.00000 -0.00000 2.07351 A64 2.08904 -0.00000 0.00000 0.00000 0.00000 2.08904 A65 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A66 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A67 2.09603 -0.00000 0.00000 -0.00000 -0.00000 2.09603 A68 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A69 2.09443 0.00000 0.00000 -0.00000 -0.00000 2.09443 A70 2.08932 -0.00000 0.00000 0.00000 0.00000 2.08932 A71 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A72 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A73 2.10749 0.00000 0.00000 0.00000 0.00000 2.10749 A74 2.07889 -0.00000 0.00000 -0.00000 -0.00000 2.07889 A75 2.09681 -0.00000 0.00000 -0.00000 -0.00000 2.09681 A76 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 A77 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D2 3.13443 0.00000 0.00000 0.00000 0.00000 3.13444 D3 -0.00873 -0.00000 0.00000 0.00000 0.00000 -0.00873 D4 3.12197 -0.00000 0.00000 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1.21626 D23 2.27261 -0.00000 0.00000 -0.00003 -0.00003 2.27258 D24 0.12160 -0.00000 0.00000 -0.00003 -0.00003 0.12157 D25 -1.95175 -0.00000 0.00000 -0.00003 -0.00003 -1.95178 D26 -0.00443 -0.00000 0.00000 -0.00000 -0.00000 -0.00443 D27 -3.13207 -0.00000 0.00000 -0.00000 -0.00000 -3.13207 D28 -0.00259 0.00000 0.00000 0.00000 0.00000 -0.00259 D29 -3.13471 0.00000 0.00000 0.00000 0.00000 -3.13471 D30 1.17088 0.00000 0.00000 0.00000 0.00000 1.17088 D31 -1.32503 0.00000 0.00000 0.00001 0.00001 -1.32502 D32 -2.63034 0.00000 0.00000 0.00000 0.00000 -2.63034 D33 -3.00356 -0.00000 0.00000 0.00000 0.00000 -3.00356 D34 0.78372 -0.00000 0.00000 0.00001 0.00001 0.78373 D35 -0.52159 -0.00000 0.00000 0.00000 0.00000 -0.52158 D36 -0.90515 -0.00000 0.00000 0.00000 0.00000 -0.90515 D37 2.88213 -0.00000 0.00000 0.00001 0.00001 2.88214 D38 1.57682 0.00000 0.00000 0.00001 0.00001 1.57682 D39 -0.03495 -0.00000 0.00000 -0.00001 -0.00001 -0.03496 D40 -2.58470 -0.00000 0.00000 -0.00001 -0.00001 -2.58470 D41 2.44944 -0.00000 0.00000 -0.00001 -0.00001 2.44942 D42 -0.10031 -0.00000 0.00000 -0.00001 -0.00001 -0.10032 D43 0.07800 -0.00000 0.00000 0.00000 0.00000 0.07800 D44 2.67106 -0.00000 0.00000 0.00000 0.00000 2.67106 D45 -2.39296 -0.00000 0.00000 0.00000 0.00000 -2.39295 D46 0.20010 -0.00000 0.00000 0.00000 0.00000 0.20010 D47 -2.89969 0.00000 0.00000 0.00001 0.00001 -2.89968 D48 0.25883 0.00000 0.00000 0.00001 0.00001 0.25884 D49 -0.27818 0.00000 0.00000 0.00001 0.00001 -0.27817 D50 2.88034 -0.00000 0.00000 0.00000 0.00000 2.88035 D51 2.27672 0.00000 0.00000 0.00001 0.00001 2.27673 D52 -0.84794 -0.00000 0.00000 0.00001 0.00001 -0.84794 D53 0.06503 -0.00000 0.00000 -0.00002 -0.00002 0.06501 D54 3.09161 -0.00000 0.00000 -0.00001 -0.00001 3.09160 D55 -2.50838 -0.00000 0.00000 -0.00002 -0.00002 -2.50839 D56 0.51820 -0.00000 0.00000 -0.00001 -0.00001 0.51819 D57 1.22661 -0.00000 0.00000 -0.00002 -0.00002 1.22659 D58 -2.03000 -0.00000 0.00000 -0.00001 -0.00001 -2.03001 D59 -0.22248 -0.00000 0.00000 -0.00001 -0.00001 -0.22249 D60 -2.56453 -0.00000 0.00000 -0.00000 -0.00000 -2.56454 D61 2.28300 -0.00000 0.00000 -0.00000 -0.00000 2.28300 D62 -0.05905 -0.00000 0.00000 -0.00000 -0.00000 -0.05905 D63 3.13257 -0.00000 0.00000 -0.00000 -0.00000 3.13257 D64 -0.20337 -0.00000 0.00000 -0.00000 -0.00000 -0.20337 D65 -0.02615 0.00000 0.00000 0.00000 0.00000 -0.02615 D66 2.92110 0.00000 0.00000 0.00000 0.00000 2.92110 D67 -2.83580 0.00000 0.00000 -0.00000 -0.00000 -2.83580 D68 0.48865 -0.00000 0.00000 -0.00000 -0.00000 0.48865 D69 0.49639 -0.00000 0.00000 -0.00000 -0.00000 0.49638 D70 -2.46235 -0.00000 0.00000 -0.00000 -0.00000 -2.46235 D71 -0.26150 0.00000 0.00000 0.00000 0.00000 -0.26149 D72 2.68490 0.00000 0.00000 0.00000 0.00000 2.68491 D73 2.76702 0.00000 0.00000 0.00001 0.00001 2.76703 D74 -0.25585 -0.00000 0.00000 0.00000 0.00000 -0.25584 D75 -0.07124 -0.00000 0.00000 -0.00002 -0.00002 -0.07127 D76 3.05465 -0.00000 0.00000 -0.00002 -0.00002 3.05463 D77 1.26042 -0.00000 0.00000 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-0.00000 -0.00000 -0.00693 D96 3.13567 0.00000 0.00000 0.00000 0.00000 3.13567 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D99 3.12443 0.00000 0.00000 0.00000 0.00000 3.12443 D100 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D104 -0.00421 0.00000 0.00000 -0.00000 -0.00000 -0.00421 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00092 D110 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 -0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.685473D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695285 5.257321 7.294690 2 9 0 -1.100803 8.022671 3.890994 3 9 0 3.912803 9.708386 3.997504 4 8 0 3.114902 5.640132 4.848033 5 1 0 3.295268 5.419604 3.912552 6 7 0 5.250466 7.453946 0.932549 7 7 0 4.383835 6.031058 2.448324 8 7 0 4.972028 7.081500 3.069417 9 7 0 2.056595 7.510310 8.469267 10 7 0 -0.504611 9.396274 15.391884 11 6 0 4.574680 6.304208 1.169921 12 6 0 5.477645 7.916556 2.150276 13 6 0 4.954542 7.172627 4.519309 14 6 0 3.552135 6.930093 5.046571 15 6 0 2.440558 8.033170 4.940789 16 6 0 1.079879 7.561378 4.598050 17 6 0 0.133650 8.438821 4.214283 18 6 0 0.374080 9.858619 4.381632 19 6 0 1.662513 10.257978 4.341415 20 6 0 2.679085 9.399451 4.452145 21 6 0 3.098855 7.552772 6.298600 22 6 0 2.318452 6.883477 7.359223 23 6 0 1.041578 5.476943 8.864622 24 6 0 1.332574 6.725913 9.338973 25 6 0 0.939179 7.282747 10.647946 26 6 0 0.403077 6.470684 11.655030 27 6 0 0.027915 7.009341 12.875160 28 6 0 0.191218 8.379803 13.107602 29 6 0 0.732421 9.200518 12.112276 30 6 0 1.102072 8.651020 10.894665 31 6 0 -0.193610 8.942244 14.371018 32 1 0 4.213544 5.650000 0.389914 33 1 0 5.989108 8.831503 2.408606 34 1 0 0.850606 6.506698 4.674694 35 1 0 -0.454818 10.488589 4.698934 36 1 0 3.738297 8.328397 6.707349 37 1 0 0.478287 4.686888 9.339038 38 1 0 0.285218 5.404491 11.496222 39 1 0 -0.384989 6.373620 13.649996 40 1 0 0.859499 10.261555 12.294710 41 1 0 1.521775 9.280148 10.118976 42 1 0 5.338650 8.148594 4.802723 43 1 0 5.601555 6.395949 4.935119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201002 0.000000 3 F 5.966641 5.290484 0.000000 4 O 2.854468 4.936050 4.232108 0.000000 5 H 3.745015 5.108998 4.333846 0.977900 0.000000 6 N 7.611919 7.029542 4.033087 4.814724 4.103872 7 N 5.595912 6.010746 4.018030 2.742556 1.924271 8 N 5.649567 6.200005 2.980576 2.947869 2.506850 9 N 2.566347 5.585003 5.317303 4.210809 5.164205 10 N 9.356016 11.597962 12.224683 11.763600 12.729024 11 C 6.848334 6.524451 4.474565 4.012537 3.153006 12 C 6.916847 6.805684 3.011915 4.247653 3.755417 13 C 4.689765 6.146915 2.790623 2.416791 2.488862 14 C 3.361562 4.917207 2.991577 1.376442 1.906189 15 C 3.715053 3.693700 2.421495 2.487966 2.935733 16 C 3.599899 2.338396 3.604963 2.809804 3.156747 17 C 4.695695 1.342226 3.992591 4.137894 4.382070 18 C 5.603877 2.405558 3.562679 5.052254 5.334625 19 C 5.807709 3.582651 2.341822 4.867299 5.124419 20 C 5.119098 4.061769 1.350629 3.805147 4.063252 21 C 2.869024 4.863589 3.256414 2.400541 3.206588 22 C 1.742667 5.001768 4.671533 2.913128 3.869965 23 C 1.714717 5.983937 7.059595 4.523084 5.441084 24 C 2.543111 6.106012 6.639580 4.952187 5.916473 25 C 3.989784 7.096860 7.678187 6.408662 7.374821 26 C 4.706869 8.059192 9.024333 7.374213 8.331596 27 C 6.082051 9.111316 10.059323 8.708558 9.671152 28 C 6.767722 9.313578 9.930218 9.180099 10.146273 29 C 6.299606 8.505146 8.730537 8.433373 9.386104 30 C 4.982863 7.368779 7.522571 7.048312 8.000129 31 C 8.198842 10.559333 11.182996 10.608367 11.574142 32 H 7.360146 6.791864 5.438350 4.591507 3.647642 33 H 7.421961 7.288245 2.757637 4.939302 4.599965 34 H 3.023046 2.592365 4.481790 2.430642 2.781907 35 H 6.223107 2.674101 4.491862 6.022679 6.354223 36 H 3.735021 5.607336 3.045995 3.327529 4.058108 37 H 2.446597 6.580438 8.095884 5.294294 6.157841 38 H 4.434278 8.161827 9.376229 7.229181 8.159208 39 H 6.779644 9.923199 11.079814 9.500621 10.453336 40 H 7.123279 8.915034 8.858458 9.049718 9.981885 41 H 4.918317 6.873640 6.585805 6.600804 7.521221 42 H 5.276691 6.504895 2.261497 3.352535 3.523521 43 H 4.703509 6.975530 3.834481 2.600439 2.705152 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354679 0.000000 9 N 8.185726 6.622385 6.151585 0.000000 10 N 15.683301 14.239288 13.681920 7.618351 0.000000 11 C 1.354596 1.321116 2.090491 7.815106 15.415068 12 C 1.322300 2.200080 1.340816 7.197101 14.605380 13 C 3.609925 2.432665 1.452858 4.910631 12.367694 14 C 4.481509 2.872433 2.438884 3.779966 11.382651 15 C 4.929206 3.741277 3.288776 3.587613 10.943376 16 C 5.553489 4.228395 4.209017 3.992857 11.062745 17 C 6.158049 5.194228 5.153924 4.760750 11.236675 18 C 6.438771 5.870778 5.529504 5.005414 11.054932 19 C 5.688266 5.371799 4.760344 4.974349 11.293885 20 C 4.773316 4.274054 3.541527 4.482591 11.393588 21 C 5.782189 4.334906 3.762778 2.408299 9.953456 22 C 7.086909 5.395308 5.048080 1.301417 8.877358 23 C 9.194621 7.255798 7.183831 2.306760 7.768977 24 C 9.303111 7.567962 7.258057 1.376907 6.866135 25 C 10.630402 8.981435 8.587111 2.459074 5.390406 26 C 11.808285 10.040076 9.744801 3.736847 4.831879 27 C 13.042188 11.342397 10.981896 4.876310 3.509264 28 C 13.216850 11.692512 11.194056 5.074427 2.595252 29 C 12.183987 10.806028 10.209691 4.228682 3.510613 30 C 10.857529 9.432648 8.869862 2.845152 4.833406 31 C 14.575508 13.098802 12.564727 6.476459 1.159755 32 H 2.150321 2.100299 3.131170 8.566745 16.166467 33 H 2.149884 3.228152 2.129233 7.344509 14.527658 34 H 5.853178 4.203172 4.460204 4.106145 11.182327 35 H 7.479637 6.953228 6.611674 5.421508 10.748713 36 H 6.033212 4.881985 4.038737 2.569386 9.724391 37 H 10.054818 8.033806 8.076882 3.349518 7.731840 38 H 11.850956 9.952673 9.787215 4.090807 5.633325 39 H 13.952022 12.179346 11.880546 5.838951 3.490690 40 H 12.500478 11.281372 10.589224 4.861728 3.493136 41 H 10.081101 8.808341 8.150741 2.477882 5.650070 42 H 3.933009 3.307389 2.068200 4.962141 12.158567 43 H 4.154899 2.792872 2.084976 5.128230 12.475222 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537594 0.000000 14 C 4.057800 3.615137 1.517753 0.000000 15 C 4.665108 4.126070 2.690408 1.569577 0.000000 16 C 5.054322 5.045601 3.894912 2.590703 1.480374 17 C 5.792017 5.752492 4.993725 3.828186 2.452385 18 C 6.371339 5.898892 5.311699 4.372464 2.813406 19 C 5.845629 4.983831 4.515362 3.891366 2.431948 20 C 4.893547 3.915292 3.184488 2.685756 1.470507 21 C 5.480905 4.795787 2.598839 1.469956 1.583600 22 C 6.613137 6.179068 3.885575 2.621547 2.680583 23 C 8.507385 8.409093 6.088381 4.795003 4.887525 24 C 8.799005 8.383114 6.045442 4.836617 4.720230 25 C 10.198400 9.654521 7.327719 6.190906 5.948859 26 C 11.285721 10.871160 8.492766 7.334804 7.188444 27 C 12.577078 12.064233 9.701472 8.585640 8.356034 28 C 12.885304 12.174724 9.894712 8.853116 8.478003 29 C 11.953522 11.108876 8.921423 7.939131 7.463957 30 C 10.589485 9.805581 7.594231 6.569978 6.133672 31 C 14.281624 13.511539 11.255718 10.248155 9.833335 32 H 1.080193 3.135937 4.463112 4.874479 5.434468 33 H 3.149947 1.079563 2.877023 4.063625 4.431872 34 H 5.117925 5.456177 4.160516 2.759677 2.220106 35 H 7.433628 6.950188 6.347365 5.370234 3.804048 36 H 5.954829 4.895085 2.757278 2.179012 2.211791 37 H 9.280659 9.332880 7.031753 5.736357 5.864530 38 H 11.217908 10.982644 8.579406 7.389061 7.384386 39 H 13.429646 12.999795 10.607472 9.477844 9.305273 40 H 12.378372 11.390163 9.314919 8.419290 7.845100 41 H 9.912721 9.000470 6.897957 5.947639 5.404881 42 H 4.145197 2.666202 1.086450 2.176198 2.903673 43 H 3.903793 3.175366 1.093047 2.120814 3.559834 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770735 2.379688 1.349505 0.000000 20 C 2.440750 2.731049 2.351352 1.335196 0.000000 21 C 2.639736 3.731206 4.051678 3.634803 2.644963 22 C 3.101240 4.133171 4.636604 4.574350 3.861513 23 C 4.748681 5.587728 6.304112 6.610844 6.126781 24 C 4.820603 5.534792 5.942036 6.128616 5.730793 25 C 6.057944 6.586153 6.798614 7.010532 6.774634 26 C 7.172771 7.701355 8.023793 8.331791 8.101817 27 C 8.361933 8.778689 8.965390 9.276333 9.148142 28 C 8.594884 8.893702 8.852282 9.085059 9.063449 29 C 7.698773 7.957198 7.766876 7.897441 7.906117 30 C 6.390241 6.753546 6.663923 6.770635 6.674818 31 C 9.951858 10.174468 10.047380 10.284420 10.336608 32 H 5.584051 6.248908 6.956132 6.584495 5.737130 33 H 5.523351 6.140118 6.039564 4.948737 3.931267 34 H 1.082030 2.111659 3.398284 3.852579 3.429414 35 H 3.306666 2.186946 1.088400 2.159651 3.326932 36 H 3.479174 4.384182 4.366748 3.691856 2.712016 37 H 5.576879 6.360731 7.164743 7.577313 7.136770 38 H 7.271068 7.890296 8.394316 8.754687 8.444485 39 H 9.246315 9.672989 9.930960 10.292239 10.156016 40 H 8.159540 8.315198 7.938185 7.993732 8.096909 41 H 5.799144 6.123735 5.879536 5.861414 5.785030 42 H 4.303933 5.246191 5.267680 4.263365 2.959870 43 H 4.681601 5.881404 6.294674 5.548315 4.218425 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540011 1.475884 0.000000 26 C 6.093395 4.721548 3.030112 2.508630 1.400381 27 C 7.278538 5.973940 4.411368 3.779826 2.421907 28 C 7.449889 6.309357 5.210815 4.270903 2.795154 29 C 6.489522 5.520478 4.950539 3.764978 2.421746 30 C 5.130020 4.135594 3.768222 2.485830 1.399849 31 C 8.828073 7.727499 6.622265 5.706386 4.230651 32 H 6.306794 7.326944 9.050524 9.462728 10.891031 33 H 5.012062 6.463523 8.798367 8.610854 9.787091 34 H 2.964113 3.082731 4.318838 4.694236 6.024105 35 H 4.879195 5.269250 6.686460 6.235581 6.900102 36 H 1.085153 2.128073 4.478494 3.909080 4.945377 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288635 4.841095 2.739096 2.738035 2.162194 39 H 8.220133 6.866030 5.073355 4.653928 3.404737 40 H 6.950219 6.156215 5.889921 4.632596 3.404626 41 H 4.479540 3.740984 4.033406 2.677372 2.146821 42 H 2.758503 4.154252 6.488572 6.216931 7.366931 43 H 3.075846 4.110076 6.089249 6.142231 7.427015 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920403 13.238151 13.615084 12.733348 11.359453 33 H 11.057737 12.182152 12.177359 11.042197 9.794329 34 H 6.994761 8.256943 8.663560 7.911274 6.584026 35 H 8.078788 8.898813 8.693104 7.617500 6.647380 36 H 6.249347 7.317700 7.317626 6.245728 4.958567 37 H 2.924278 4.254501 5.284137 5.303610 4.303885 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406543 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147741 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609842 9.729647 9.773461 8.703646 7.437257 43 H 8.496291 9.720389 9.999845 9.115133 7.800441 31 32 33 34 35 31 C 0.000000 32 H 15.024418 0.000000 33 H 13.466163 4.165298 0.000000 34 H 10.051914 5.513857 6.078163 0.000000 35 H 9.798399 7.985812 7.036740 4.190486 0.000000 36 H 8.635306 6.878202 4.878366 3.973542 5.126633 37 H 6.624222 9.745078 9.776393 5.020602 7.487389 38 H 4.583604 11.783127 11.263371 6.933093 8.520495 39 H 2.674758 14.053466 13.154434 9.060930 9.851871 40 H 2.675944 13.200008 11.229113 8.494921 7.711990 41 H 4.597454 10.727453 8.922340 6.146764 5.894413 42 H 11.080977 5.194393 2.573180 4.780664 6.249049 43 H 11.362383 4.810603 3.530635 4.759369 7.313353 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588345 2.281594 0.000000 39 H 8.308007 4.708998 2.455022 0.000000 40 H 6.575954 6.321253 4.955649 4.301348 0.000000 41 H 4.178277 4.774433 4.294951 4.954973 2.477011 42 H 2.494206 7.495645 8.824410 10.685730 8.980939 43 H 3.216658 6.968735 8.502617 10.572998 9.570453 41 42 43 41 H 0.000000 42 H 6.641649 0.000000 43 H 7.199693 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248758 0.0642520 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8925003620 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8583832369 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000011 0.000009 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1012. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1805 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1012. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 2504 1730. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001723 -0.000000141 0.000000132 2 9 -0.000000284 -0.000002283 -0.000000101 3 9 -0.000001508 0.000000974 -0.000000083 4 8 0.000001394 0.000000536 0.000000089 5 1 0.000001463 0.000000561 0.000000115 6 7 0.000000399 0.000001602 0.000000279 7 7 0.000000914 0.000001238 0.000000102 8 7 0.000000399 0.000001808 0.000000126 9 7 -0.000000057 0.000000103 -0.000000324 10 7 -0.000001480 -0.000001355 -0.000000051 11 6 0.000001021 0.000001441 -0.000000028 12 6 0.000000139 0.000002053 -0.000000020 13 6 0.000000305 0.000001779 0.000000307 14 6 0.000000402 0.000000921 0.000000159 15 6 -0.000000265 0.000000222 0.000000106 16 6 0.000000194 -0.000000754 -0.000000079 17 6 -0.000000389 -0.000001580 -0.000000094 18 6 -0.000001580 -0.000001207 -0.000000112 19 6 -0.000001570 -0.000000448 -0.000000167 20 6 -0.000000887 0.000000098 -0.000000076 21 6 0.000000023 0.000000547 -0.000000004 22 6 0.000000546 0.000000125 -0.000000092 23 6 0.000001261 -0.000000776 0.000000059 24 6 0.000000453 -0.000000523 0.000000133 25 6 0.000000064 -0.000000624 -0.000000011 26 6 0.000000540 -0.000001021 0.000000120 27 6 0.000000200 -0.000000962 0.000000015 28 6 -0.000000763 -0.000000953 0.000000026 29 6 -0.000001331 -0.000000826 0.000000042 30 6 -0.000000852 -0.000000386 -0.000000021 31 6 -0.000000999 -0.000001455 -0.000000601 32 1 0.000001502 0.000001069 0.000000201 33 1 -0.000000625 0.000002258 0.000000084 34 1 0.000000788 -0.000000888 0.000000015 35 1 -0.000001836 -0.000001817 -0.000000129 36 1 -0.000000473 0.000000934 -0.000000014 37 1 0.000001816 -0.000001039 0.000000107 38 1 0.000001312 -0.000001069 0.000000019 39 1 0.000000628 -0.000001403 -0.000000079 40 1 -0.000001935 -0.000000673 -0.000000201 41 1 -0.000001222 -0.000000281 -0.000000102 42 1 -0.000000312 0.000001983 0.000000061 43 1 0.000000880 0.000002212 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002283 RMS 0.000000920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000493 RMS 0.000000108 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= 5.23D-11 DEPred=-1.69D-11 R=-3.10D+00 Trust test=-3.10D+00 RLast= 9.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-2.08636086D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30126 0.69874 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001526 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 -0.00000 0.00000 -0.00000 3.29316 R2 3.24034 -0.00000 0.00000 -0.00000 0.00000 3.24034 R3 2.53644 0.00000 0.00000 -0.00000 0.00000 2.53644 R4 2.55232 -0.00000 -0.00000 0.00000 -0.00000 2.55232 R5 1.84796 0.00000 -0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 0.00000 0.00000 -0.00000 0.00000 2.60110 R7 2.55982 -0.00000 -0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 -0.00000 0.00000 -0.00000 0.00000 2.49879 R9 2.55997 0.00000 -0.00000 0.00000 -0.00000 2.55997 R10 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 0.00000 -0.00000 0.00000 -0.00000 2.53378 R12 2.74550 0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 -0.00000 -0.00000 0.00000 -0.00000 2.45932 R14 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R15 2.19162 0.00000 0.00000 0.00000 0.00000 2.19162 R16 2.04127 -0.00000 -0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 -0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86814 0.00000 -0.00000 0.00000 -0.00000 2.86814 R19 2.05309 -0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 -0.00000 -0.00000 0.00000 -0.00000 2.06556 R21 2.96607 0.00000 -0.00000 -0.00000 -0.00000 2.96607 R22 2.77781 -0.00000 0.00000 0.00000 0.00000 2.77781 R23 2.79750 -0.00000 0.00000 0.00000 0.00000 2.79750 R24 2.77886 -0.00000 0.00000 0.00000 0.00000 2.77886 R25 2.99257 -0.00000 -0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 -0.00000 -0.00000 0.00000 -0.00000 2.54414 R27 2.04474 -0.00000 -0.00000 0.00000 -0.00000 2.04474 R28 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R29 2.55020 0.00000 -0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 0.00000 -0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 0.00000 -0.00000 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0.00000 -0.00000 0.00000 -0.00000 0.00092 D110 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D111 -3.13895 0.00000 -0.00000 0.00000 -0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 -0.00000 0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.466929D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695304 5.257313 7.294694 2 9 0 -1.100814 8.022684 3.891036 3 9 0 3.912795 9.708379 3.997479 4 8 0 3.114900 5.640130 4.848027 5 1 0 3.295259 5.419606 3.912545 6 7 0 5.250485 7.453938 0.932544 7 7 0 4.383823 6.031065 2.448316 8 7 0 4.972027 7.081499 3.069411 9 7 0 2.056594 7.510309 8.469263 10 7 0 -0.504626 9.396279 15.391873 11 6 0 4.574680 6.304210 1.169913 12 6 0 5.477663 7.916546 2.150272 13 6 0 4.954541 7.172625 4.519302 14 6 0 3.552135 6.930092 5.046566 15 6 0 2.440560 8.033169 4.940791 16 6 0 1.079875 7.561382 4.598063 17 6 0 0.133644 8.438828 4.214312 18 6 0 0.374080 9.858625 4.381665 19 6 0 1.662514 10.257978 4.341431 20 6 0 2.679085 9.399449 4.452144 21 6 0 3.098860 7.552769 6.298599 22 6 0 2.318459 6.883474 7.359222 23 6 0 1.041592 5.476937 8.864624 24 6 0 1.332578 6.725911 9.338971 25 6 0 0.939178 7.282747 10.647942 26 6 0 0.403082 6.470684 11.655028 27 6 0 0.027916 7.009343 12.875156 28 6 0 0.191208 8.379806 13.107594 29 6 0 0.732405 9.200522 12.112264 30 6 0 1.102060 8.651023 10.894656 31 6 0 -0.193623 8.942249 14.371007 32 1 0 4.213540 5.650006 0.389905 33 1 0 5.989138 8.831485 2.408604 34 1 0 0.850601 6.506702 4.674706 35 1 0 -0.454811 10.488597 4.698983 36 1 0 3.738307 8.328392 6.707347 37 1 0 0.478305 4.686880 9.339043 38 1 0 0.285231 5.404489 11.496224 39 1 0 -0.384984 6.373621 13.649994 40 1 0 0.859476 10.261561 12.294694 41 1 0 1.521759 9.280151 10.118964 42 1 0 5.338648 8.148593 4.802716 43 1 0 5.601554 6.395948 4.935112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201004 0.000000 3 F 5.966648 5.290480 0.000000 4 O 2.854467 4.936055 4.232106 0.000000 5 H 3.745015 5.109006 4.333837 0.977900 0.000000 6 N 7.611927 7.029591 4.033082 4.814731 4.103878 7 N 5.595911 6.010760 4.018012 2.742556 1.924271 8 N 5.649565 6.200024 2.980568 2.947870 2.506853 9 N 2.566346 5.584972 5.317315 4.210811 5.164205 10 N 9.356016 11.597907 12.224697 11.763601 12.729023 11 C 6.848339 6.524484 4.474549 4.012541 3.153010 12 C 6.916852 6.805724 3.011918 4.247658 3.755423 13 C 4.689760 6.146921 2.790624 2.416791 2.488865 14 C 3.361561 4.917208 2.991579 1.376442 1.906189 15 C 3.715057 3.693701 2.421496 2.487966 2.935731 16 C 3.599903 2.338396 3.604960 2.809806 3.156749 17 C 4.695698 1.342226 3.992589 4.137897 4.382075 18 C 5.603878 2.405558 3.562679 5.052256 5.334628 19 C 5.807710 3.582650 2.341822 4.867297 5.124417 20 C 5.119103 4.061769 1.350629 3.805146 4.063249 21 C 2.869024 4.863584 3.256424 2.400542 3.206589 22 C 1.742666 5.001754 4.671543 2.913129 3.869966 23 C 1.714717 5.983921 7.059604 4.523084 5.441084 24 C 2.543111 6.105981 6.639592 4.952188 5.916473 25 C 3.989784 7.096819 7.678200 6.408663 7.374821 26 C 4.706869 8.059155 9.024346 7.374214 8.331597 27 C 6.082051 9.111273 10.059336 8.708560 9.671153 28 C 6.767722 9.313527 9.930232 9.180100 10.146272 29 C 6.299607 8.505092 8.730552 8.433374 9.386104 30 C 4.982863 7.368728 7.522585 7.048313 8.000128 31 C 8.198841 10.559280 11.183010 10.608368 11.574142 32 H 7.360152 6.791898 5.438330 4.591510 3.647645 33 H 7.421967 7.288291 2.757655 4.939309 4.599972 34 H 3.023051 2.592366 4.481786 2.430645 2.781909 35 H 6.223105 2.674103 4.491863 6.022680 6.354225 36 H 3.735018 5.607330 3.046013 3.327530 4.058108 37 H 2.446598 6.580424 8.095893 5.294293 6.157841 38 H 4.434277 8.161798 9.376240 7.229182 8.159209 39 H 6.779644 9.923159 11.079827 9.500622 10.453337 40 H 7.123279 8.914975 8.858473 9.049719 9.981884 41 H 4.918317 6.873587 6.585819 6.600805 7.521220 42 H 5.276686 6.504897 2.261503 3.352535 3.523523 43 H 4.703500 6.975536 3.834483 2.600441 2.705159 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185734 6.622383 6.151587 0.000000 10 N 15.683309 14.239286 13.681922 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815109 15.415070 12 C 1.322300 2.200080 1.340816 7.197109 14.605389 13 C 3.609925 2.432666 1.452858 4.910632 12.367697 14 C 4.481516 2.872431 2.438885 3.779967 11.382652 15 C 4.929222 3.741274 3.288779 3.587607 10.943368 16 C 5.553518 4.228399 4.209027 3.992840 11.062722 17 C 6.158090 5.194237 5.153940 4.760724 11.236635 18 C 6.438811 5.870784 5.529517 5.005387 11.054889 19 C 5.688294 5.371797 4.760350 4.974332 11.293861 20 C 4.773332 4.274046 3.541529 4.482587 11.393582 21 C 5.782197 4.334904 3.762778 2.408299 9.953456 22 C 7.086917 5.395307 5.048081 1.301417 8.877357 23 C 9.194629 7.255797 7.183831 2.306760 7.768977 24 C 9.303120 7.567961 7.258058 1.376907 6.866135 25 C 10.630411 8.981434 8.587113 2.459074 5.390405 26 C 11.808293 10.040076 9.744802 3.736847 4.831879 27 C 13.042196 11.342396 10.981898 4.876310 3.509264 28 C 13.216859 11.692511 11.194058 5.074427 2.595252 29 C 12.183995 10.806026 10.209694 4.228682 3.510613 30 C 10.857537 9.432646 8.869865 2.845153 4.833406 31 C 14.575516 13.098801 12.564729 6.476459 1.159756 32 H 2.150321 2.100299 3.131170 8.566748 16.166468 33 H 2.149884 3.228152 2.129233 7.344520 14.527671 34 H 5.853205 4.203177 4.460214 4.106131 11.182306 35 H 7.479680 6.953235 6.611686 5.421472 10.748653 36 H 6.033216 4.881982 4.038735 2.569390 9.724395 37 H 10.054826 8.033805 8.076882 3.349518 7.731840 38 H 11.850963 9.952673 9.787216 4.090807 5.633324 39 H 13.952030 12.179346 11.880547 5.838951 3.490690 40 H 12.500487 11.281369 10.589227 4.861729 3.493136 41 H 10.081110 8.808338 8.150744 2.477883 5.650070 42 H 3.933008 3.307388 2.068199 4.962141 12.158570 43 H 4.154894 2.792878 2.084976 5.128231 12.475226 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057803 3.615144 1.517752 0.000000 15 C 4.665114 4.126087 2.690407 1.569575 0.000000 16 C 5.054340 5.045627 3.894916 2.590704 1.480374 17 C 5.792043 5.752528 4.993730 3.828187 2.452385 18 C 6.371363 5.898927 5.311701 4.372463 2.813406 19 C 5.845641 4.983858 4.515361 3.891364 2.431946 20 C 4.893549 3.915310 3.184487 2.685755 1.470507 21 C 5.480909 4.795795 2.598837 1.469956 1.583599 22 C 6.613141 6.179075 3.885573 2.621547 2.680581 23 C 8.507389 8.409099 6.088378 4.795003 4.887525 24 C 8.799009 8.383122 6.045442 4.836617 4.720226 25 C 10.198404 9.654529 7.327721 6.190906 5.948853 26 C 11.285725 10.871167 8.492766 7.334805 7.188439 27 C 12.577082 12.064240 9.701473 8.585641 8.356029 28 C 12.885307 12.174732 9.894714 8.853117 8.477995 29 C 11.953524 11.108886 8.921427 7.939132 7.463949 30 C 10.589487 9.805590 7.594234 6.569979 6.133664 31 C 14.281626 13.511547 11.255721 10.248155 9.833327 32 H 1.080193 3.135937 4.463113 4.874481 5.434472 33 H 3.149947 1.079563 2.877022 4.063634 4.431894 34 H 5.117942 5.456200 4.160520 2.759678 2.220106 35 H 7.433653 6.950224 6.347365 5.370231 3.804046 36 H 5.954830 4.895090 2.757274 2.179013 2.211792 37 H 9.280664 9.332885 7.031750 5.736357 5.864530 38 H 11.217913 10.982650 8.579406 7.389061 7.384383 39 H 13.429650 12.999802 10.607472 9.477845 9.305268 40 H 12.378373 11.390173 9.314924 8.419291 7.845091 41 H 9.912723 9.000480 6.897961 5.947641 5.404872 42 H 4.145196 2.666201 1.086451 2.176198 2.903671 43 H 3.903795 3.175359 1.093047 2.120814 3.559833 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770733 2.379687 1.349505 0.000000 20 C 2.440750 2.731049 2.351353 1.335196 0.000000 21 C 2.639734 3.731201 4.051671 3.634798 2.644964 22 C 3.101233 4.133159 4.636591 4.574342 3.861514 23 C 4.748675 5.587716 6.304101 6.610838 6.126783 24 C 4.820589 5.534768 5.942011 6.128602 5.730791 25 C 6.057926 6.586122 6.798581 7.010513 6.774631 26 C 7.172756 7.701327 8.023765 8.331775 8.101815 27 C 8.361915 8.778657 8.965357 9.276314 9.148139 28 C 8.594862 8.893664 8.852242 9.085036 9.063444 29 C 7.698749 7.957156 7.766831 7.897415 7.906110 30 C 6.390218 6.753506 6.663881 6.770611 6.674812 31 C 9.951836 10.174429 10.047338 10.284396 10.336602 32 H 5.584067 6.248934 6.956154 6.584505 5.737130 33 H 5.523382 6.140160 6.039607 4.948775 3.931295 34 H 1.082030 2.111659 3.398284 3.852577 3.429413 35 H 3.306665 2.186947 1.088400 2.159651 3.326932 36 H 3.479172 4.384178 4.366742 3.691853 2.712021 37 H 5.576875 6.360721 7.164734 7.577309 7.136773 38 H 7.271057 7.890275 8.394294 8.754675 8.444484 39 H 9.246299 9.672960 9.930929 10.292222 10.156013 40 H 8.159514 8.315152 7.938136 7.993703 8.096901 41 H 5.799119 6.123692 5.879490 5.861386 5.785023 42 H 4.303934 5.246192 5.267678 4.263362 2.959868 43 H 4.681604 5.881407 6.294674 5.548313 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540011 1.475884 0.000000 26 C 6.093395 4.721548 3.030112 2.508630 1.400381 27 C 7.278538 5.973940 4.411368 3.779826 2.421907 28 C 7.449889 6.309357 5.210815 4.270903 2.795154 29 C 6.489523 5.520478 4.950539 3.764978 2.421746 30 C 5.130021 4.135595 3.768222 2.485830 1.399849 31 C 8.828074 7.727499 6.622265 5.706385 4.230650 32 H 6.306796 7.326947 9.050529 9.462732 10.891033 33 H 5.012073 6.463532 8.798374 8.610863 9.787102 34 H 2.964111 3.082724 4.318832 4.694222 6.024088 35 H 4.879184 5.269232 6.686443 6.235547 6.900057 36 H 1.085153 2.128073 4.478494 3.909082 4.945380 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288635 4.841095 2.739096 2.738035 2.162194 39 H 8.220132 6.866030 5.073354 4.653928 3.404737 40 H 6.950220 6.156215 5.889921 4.632596 3.404626 41 H 4.479542 3.740985 4.033406 2.677372 2.146821 42 H 2.758500 4.154250 6.488570 6.216931 7.366932 43 H 3.075842 4.110073 6.089244 6.142231 7.427017 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721374 32 H 11.920407 13.238155 13.615086 12.733348 11.359454 33 H 11.057746 12.182162 12.177371 11.042211 9.794343 34 H 6.994746 8.256927 8.663540 7.911252 6.584005 35 H 8.078748 8.898766 8.693047 7.617438 6.647322 36 H 6.249348 7.317702 7.317630 6.245733 4.958573 37 H 2.924278 4.254501 5.284137 5.303610 4.303885 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609842 9.729648 9.773464 8.703650 7.437260 43 H 8.496291 9.720390 9.999849 9.115138 7.800446 31 32 33 34 35 31 C 0.000000 32 H 15.024419 0.000000 33 H 13.466175 4.165298 0.000000 34 H 10.051893 5.513874 6.078189 0.000000 35 H 9.798340 7.985838 7.036784 4.190486 0.000000 36 H 8.635310 6.878202 4.878373 3.973541 5.126621 37 H 6.624222 9.745084 9.776400 5.020597 7.487375 38 H 4.583604 11.783133 11.263378 6.933082 8.520463 39 H 2.674757 14.053469 13.154443 9.060915 9.851827 40 H 2.675944 13.200007 11.229128 8.494897 7.711921 41 H 4.597454 10.727452 8.922355 6.146741 5.894350 42 H 11.080980 5.194392 2.573179 4.780665 6.249044 43 H 11.362387 4.810605 3.530624 4.759372 7.313350 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588345 2.281594 0.000000 39 H 8.308009 4.708998 2.455021 0.000000 40 H 6.575961 6.321253 4.955649 4.301348 0.000000 41 H 4.178285 4.774433 4.294951 4.954973 2.477011 42 H 2.494201 7.495642 8.824408 10.685730 8.980944 43 H 3.216651 6.968730 8.502615 10.572998 9.570460 41 42 43 41 H 0.000000 42 H 6.641654 0.000000 43 H 7.199700 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248761 0.0642521 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8926447284 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8585276039 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000007 -0.000006 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2314. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 2705 2504. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2314. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2902 925. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001496 -0.000000318 0.000000071 2 9 -0.000000188 -0.000002284 -0.000000131 3 9 -0.000001251 0.000001049 -0.000000038 4 8 0.000001339 0.000000539 0.000000111 5 1 0.000001529 0.000000609 0.000000121 6 7 0.000000272 0.000001790 0.000000033 7 7 0.000001249 0.000001331 0.000000151 8 7 0.000000399 0.000001641 0.000000112 9 7 -0.000000010 -0.000000004 0.000000057 10 7 -0.000001449 -0.000001405 -0.000000149 11 6 0.000001007 0.000001304 0.000000177 12 6 -0.000000075 0.000001986 0.000000185 13 6 0.000000390 0.000001747 0.000000032 14 6 0.000000521 0.000000809 0.000000045 15 6 -0.000000320 0.000000058 -0.000000023 16 6 0.000000108 -0.000000808 -0.000000015 17 6 -0.000000433 -0.000001410 -0.000000095 18 6 -0.000001476 -0.000001361 -0.000000147 19 6 -0.000001693 -0.000000352 -0.000000158 20 6 -0.000001097 0.000000202 -0.000000023 21 6 0.000000050 0.000000585 0.000000039 22 6 0.000000438 0.000000112 0.000000067 23 6 0.000001312 -0.000000629 0.000000053 24 6 0.000000522 -0.000000438 -0.000000022 25 6 0.000000069 -0.000000662 -0.000000028 26 6 0.000000584 -0.000000954 -0.000000030 27 6 0.000000177 -0.000001163 -0.000000050 28 6 -0.000000718 -0.000001034 -0.000000084 29 6 -0.000001211 -0.000000718 -0.000000106 30 6 -0.000000826 -0.000000544 -0.000000091 31 6 -0.000001139 -0.000001238 -0.000000149 32 1 0.000001497 0.000001068 0.000000135 33 1 -0.000000672 0.000002359 0.000000069 34 1 0.000000792 -0.000000935 0.000000009 35 1 -0.000001824 -0.000001817 -0.000000229 36 1 -0.000000463 0.000001050 0.000000026 37 1 0.000001836 -0.000001003 0.000000060 38 1 0.000001275 -0.000001038 0.000000026 39 1 0.000000574 -0.000001396 -0.000000034 40 1 -0.000001916 -0.000000635 -0.000000150 41 1 -0.000001210 -0.000000290 -0.000000083 42 1 -0.000000308 0.000002004 0.000000089 43 1 0.000000840 0.000002192 0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002359 RMS 0.000000915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000029 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= -1.09D-11 DEPred=-4.47D-11 R= 2.44D-01 Trust test= 2.44D-01 RLast= 6.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-1.94216758D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99651176D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001734 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24034 0.00000 0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 0.00000 0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 0.00000 0.00000 0.00000 0.00000 2.55982 R8 2.49879 0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 -0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 -0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R14 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 0.00000 0.00000 0.00000 0.00000 2.04127 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 0.00000 0.00000 0.00000 0.00000 2.86814 R19 2.05309 0.00000 0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 -0.00000 0.00000 0.00000 0.00000 2.96607 R22 2.77781 0.00000 0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 -0.00000 0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 0.00000 0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 0.00000 0.00000 0.00000 0.00000 2.99257 R26 2.54414 -0.00000 0.00000 0.00000 0.00000 2.54414 R27 2.04474 -0.00000 0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 -0.00000 0.00000 -0.00000 -0.00000 2.73954 R29 2.55019 0.00000 0.00000 0.00000 0.00000 2.55020 R30 2.05678 -0.00000 0.00000 0.00000 0.00000 2.05678 R31 2.52315 0.00000 0.00000 0.00000 0.00000 2.52315 R32 2.79137 0.00000 0.00000 -0.00000 -0.00000 2.79137 R33 2.05064 0.00000 0.00000 0.00000 0.00000 2.05064 R34 2.58389 -0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R36 2.78902 -0.00000 0.00000 -0.00000 -0.00000 2.78902 R37 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R38 2.64533 -0.00000 0.00000 0.00000 0.00000 2.64533 R39 2.61822 0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R42 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R43 2.64369 0.00000 0.00000 -0.00000 -0.00000 2.64369 R44 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R47 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.55370 -0.00000 0.00000 -0.00000 -0.00000 1.55370 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79392 -0.00000 0.00000 -0.00000 -0.00000 1.79392 A4 1.79324 0.00000 0.00000 -0.00000 -0.00000 1.79324 A5 1.90961 0.00000 0.00000 -0.00000 -0.00000 1.90961 A6 2.09550 -0.00000 0.00000 -0.00000 -0.00000 2.09550 A7 2.27783 -0.00000 0.00000 0.00000 0.00000 2.27783 A8 1.94999 -0.00000 0.00000 -0.00000 -0.00000 1.94999 A9 2.00108 -0.00000 0.00000 0.00000 0.00000 2.00108 A10 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A11 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A12 1.92690 -0.00000 0.00000 0.00000 0.00000 1.92690 A13 2.21214 -0.00000 0.00000 -0.00000 -0.00000 2.21214 A14 2.14415 0.00000 0.00000 0.00000 0.00000 2.14415 A15 1.92601 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A16 1.88853 0.00000 0.00000 0.00000 0.00000 1.88853 A17 1.90492 -0.00000 0.00000 0.00000 0.00000 1.90492 A18 1.96016 -0.00000 0.00000 0.00000 0.00000 1.96016 A19 1.87680 0.00000 0.00000 -0.00000 -0.00000 1.87680 A20 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A21 1.97487 0.00000 0.00000 -0.00000 -0.00000 1.97487 A22 2.00860 -0.00000 0.00000 -0.00000 -0.00000 2.00859 A23 2.00633 -0.00000 0.00000 -0.00000 -0.00000 2.00633 A24 2.11608 -0.00000 0.00000 -0.00000 -0.00000 2.11608 A25 2.10962 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0.00000 2.09611 A44 2.19267 0.00000 0.00000 -0.00000 -0.00000 2.19267 A45 2.02851 -0.00000 0.00000 -0.00000 -0.00000 2.02851 A46 2.13351 -0.00000 0.00000 0.00000 0.00000 2.13351 A47 1.92954 0.00000 0.00000 -0.00000 -0.00000 1.92954 A48 1.94413 -0.00000 0.00000 -0.00000 -0.00000 1.94413 A49 1.99225 0.00000 0.00000 0.00000 0.00000 1.99225 A50 2.19586 0.00000 0.00000 0.00000 0.00000 2.19586 A51 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A52 1.93209 0.00000 0.00000 0.00000 0.00000 1.93209 A53 2.10284 -0.00000 0.00000 -0.00000 -0.00000 2.10284 A54 2.24820 -0.00000 0.00000 0.00000 0.00000 2.24820 A55 1.99670 0.00000 0.00000 -0.00000 -0.00000 1.99670 A56 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A57 2.20879 0.00000 0.00000 0.00000 0.00000 2.20879 A58 2.11891 0.00000 0.00000 0.00000 0.00000 2.11891 A59 2.08757 -0.00000 0.00000 -0.00000 -0.00000 2.08757 A60 2.07671 0.00000 0.00000 -0.00000 -0.00000 2.07671 A61 2.10775 -0.00000 0.00000 0.00000 0.00000 2.10775 A62 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A63 2.07351 -0.00000 0.00000 -0.00000 -0.00000 2.07351 A64 2.08904 -0.00000 0.00000 0.00000 0.00000 2.08904 A65 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A66 2.09439 0.00000 0.00000 -0.00000 -0.00000 2.09439 A67 2.09603 -0.00000 0.00000 -0.00000 -0.00000 2.09603 A68 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A69 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A70 2.08932 -0.00000 0.00000 0.00000 0.00000 2.08932 A71 2.09417 0.00000 0.00000 -0.00000 -0.00000 2.09417 A72 2.09970 0.00000 0.00000 -0.00000 -0.00000 2.09970 A73 2.10749 0.00000 0.00000 0.00000 0.00000 2.10749 A74 2.07889 0.00000 0.00000 0.00000 0.00000 2.07889 A75 2.09681 -0.00000 0.00000 -0.00000 -0.00000 2.09681 A76 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 A77 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D2 3.13443 0.00000 0.00000 0.00000 0.00000 3.13444 D3 -0.00873 -0.00000 0.00000 -0.00000 -0.00000 -0.00873 D4 3.12197 0.00000 0.00000 0.00000 0.00000 3.12197 D5 -0.84940 0.00000 0.00000 0.00000 0.00000 -0.84940 D6 1.68805 -0.00000 0.00000 0.00000 0.00000 1.68805 D7 2.91111 0.00000 0.00000 -0.00000 -0.00000 2.91111 D8 -0.00816 0.00000 0.00000 -0.00000 -0.00000 -0.00816 D9 3.13412 0.00000 0.00000 -0.00000 -0.00000 3.13411 D10 0.00732 -0.00000 0.00000 0.00000 0.00000 0.00732 D11 -3.13052 0.00000 0.00000 -0.00000 -0.00000 -3.13052 D12 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 D13 3.11970 0.00000 0.00000 -0.00000 -0.00000 3.11970 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13673 -0.00000 0.00000 -0.00000 -0.00000 -3.13673 D16 -0.00450 0.00000 0.00000 -0.00000 -0.00000 -0.00451 D17 3.13350 -0.00000 0.00000 -0.00000 -0.00000 3.13350 D18 -3.12184 -0.00000 0.00000 0.00000 0.00000 -3.12184 D19 0.01617 -0.00000 0.00000 0.00000 0.00000 0.01617 D20 -0.84256 -0.00000 0.00000 -0.00001 -0.00001 -0.84256 D21 -2.99357 -0.00000 0.00000 -0.00001 -0.00001 -2.99357 D22 1.21627 -0.00000 0.00000 -0.00001 -0.00001 1.21626 D23 2.27260 -0.00000 0.00000 -0.00001 -0.00001 2.27259 D24 0.12159 -0.00000 0.00000 -0.00001 -0.00001 0.12158 D25 -1.95176 -0.00000 0.00000 -0.00001 -0.00001 -1.95177 D26 -0.00443 -0.00000 0.00000 -0.00000 -0.00000 -0.00443 D27 -3.13207 -0.00000 0.00000 -0.00000 -0.00000 -3.13207 D28 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D29 -3.13471 -0.00000 0.00000 -0.00000 -0.00000 -3.13471 D30 1.17088 -0.00000 0.00000 0.00000 0.00000 1.17088 D31 -1.32503 -0.00000 0.00000 0.00000 0.00000 -1.32502 D32 -2.63034 -0.00000 0.00000 0.00000 0.00000 -2.63034 D33 -3.00356 -0.00000 0.00000 0.00000 0.00000 -3.00356 D34 0.78373 -0.00000 0.00000 0.00000 0.00000 0.78373 D35 -0.52159 -0.00000 0.00000 0.00000 0.00000 -0.52159 D36 -0.90515 -0.00000 0.00000 0.00000 0.00000 -0.90515 D37 2.88213 -0.00000 0.00000 0.00000 0.00000 2.88213 D38 1.57682 -0.00000 0.00000 0.00000 0.00000 1.57682 D39 -0.03496 -0.00000 0.00000 -0.00000 -0.00000 -0.03496 D40 -2.58470 0.00000 0.00000 -0.00000 -0.00000 -2.58470 D41 2.44943 0.00000 0.00000 -0.00001 -0.00001 2.44943 D42 -0.10031 0.00000 0.00000 -0.00000 -0.00000 -0.10032 D43 0.07800 -0.00000 0.00000 0.00000 0.00000 0.07800 D44 2.67106 -0.00000 0.00000 0.00000 0.00000 2.67106 D45 -2.39295 -0.00000 0.00000 0.00000 0.00000 -2.39295 D46 0.20010 -0.00000 0.00000 0.00000 0.00000 0.20010 D47 -2.89969 0.00000 0.00000 0.00001 0.00001 -2.89968 D48 0.25883 0.00000 0.00000 0.00001 0.00001 0.25884 D49 -0.27818 0.00000 0.00000 0.00001 0.00001 -0.27817 D50 2.88034 -0.00000 0.00000 0.00000 0.00000 2.88035 D51 2.27672 0.00000 0.00000 0.00001 0.00001 2.27673 D52 -0.84794 0.00000 0.00000 0.00001 0.00001 -0.84794 D53 0.06503 -0.00000 0.00000 -0.00001 -0.00001 0.06502 D54 3.09161 -0.00000 0.00000 -0.00001 -0.00001 3.09160 D55 -2.50838 -0.00000 0.00000 -0.00001 -0.00001 -2.50839 D56 0.51820 -0.00000 0.00000 -0.00001 -0.00001 0.51819 D57 1.22660 -0.00000 0.00000 -0.00001 -0.00001 1.22659 D58 -2.03000 -0.00000 0.00000 -0.00001 -0.00001 -2.03001 D59 -0.22249 -0.00000 0.00000 -0.00000 -0.00000 -0.22249 D60 -2.56454 -0.00000 0.00000 -0.00000 -0.00000 -2.56454 D61 2.28300 -0.00000 0.00000 0.00000 0.00000 2.28300 D62 -0.05905 -0.00000 0.00000 0.00000 0.00000 -0.05905 D63 3.13257 -0.00000 0.00000 -0.00000 -0.00000 3.13257 D64 -0.20337 -0.00000 0.00000 -0.00000 -0.00000 -0.20337 D65 -0.02615 -0.00000 0.00000 0.00000 0.00000 -0.02615 D66 2.92110 0.00000 0.00000 0.00000 0.00000 2.92110 D67 -2.83580 0.00000 0.00000 -0.00000 -0.00000 -2.83580 D68 0.48865 -0.00000 0.00000 -0.00000 -0.00000 0.48865 D69 0.49639 -0.00000 0.00000 -0.00000 -0.00000 0.49638 D70 -2.46235 -0.00000 0.00000 -0.00000 -0.00000 -2.46235 D71 -0.26150 0.00000 0.00000 0.00000 0.00000 -0.26149 D72 2.68490 0.00000 0.00000 0.00000 0.00000 2.68491 D73 2.76702 -0.00000 0.00000 0.00000 0.00000 2.76703 D74 -0.25585 0.00000 0.00000 0.00000 0.00000 -0.25585 D75 -0.07125 -0.00000 0.00000 -0.00002 -0.00002 -0.07127 D76 3.05464 -0.00000 0.00000 -0.00001 -0.00001 3.05463 D77 1.26042 -0.00000 0.00000 -0.00001 -0.00001 1.26040 D78 -1.89687 -0.00000 0.00000 -0.00001 -0.00001 -1.89689 D79 -2.68651 -0.00000 0.00000 -0.00001 -0.00001 -2.68652 D80 0.43939 -0.00000 0.00000 -0.00001 -0.00001 0.43937 D81 0.00837 0.00000 0.00000 0.00000 0.00000 0.00837 D82 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D83 -3.12118 -0.00000 0.00000 -0.00000 -0.00000 -3.12118 D84 0.01010 0.00000 0.00000 -0.00000 -0.00000 0.01010 D85 -2.95282 -0.00000 0.00000 -0.00001 -0.00001 -2.95283 D86 0.18930 -0.00000 0.00000 -0.00001 -0.00001 0.18929 D87 0.19951 -0.00000 0.00000 -0.00001 -0.00001 0.19951 D88 -2.94156 -0.00000 0.00000 -0.00001 -0.00001 -2.94156 D89 -3.13219 -0.00000 0.00000 -0.00000 -0.00000 -3.13219 D90 0.02199 -0.00000 0.00000 -0.00000 -0.00000 0.02199 D91 0.00888 -0.00000 0.00000 -0.00000 -0.00000 0.00888 D92 -3.12012 -0.00000 0.00000 -0.00000 -0.00000 -3.12012 D93 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D94 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D95 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D96 3.13567 -0.00000 0.00000 0.00000 0.00000 3.13567 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D99 3.12443 -0.00000 0.00000 0.00000 0.00000 3.12443 D100 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D104 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D105 0.00330 0.00000 0.00000 -0.00000 -0.00000 0.00330 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00186 -0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D110 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D111 -3.13895 -0.00000 0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 0.00000 -0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.795374D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695283 5.257323 7.294689 2 9 0 -1.100808 8.022666 3.890996 3 9 0 3.912795 9.708384 3.997491 4 8 0 3.114902 5.640133 4.848033 5 1 0 3.295266 5.419606 3.912552 6 7 0 5.250483 7.453941 0.932551 7 7 0 4.383834 6.031063 2.448325 8 7 0 4.972029 7.081502 3.069419 9 7 0 2.056590 7.510312 8.469265 10 7 0 -0.504598 9.396269 15.391891 11 6 0 4.574688 6.304208 1.169922 12 6 0 5.477657 7.916553 2.150279 13 6 0 4.954540 7.172631 4.519310 14 6 0 3.552133 6.930095 5.046570 15 6 0 2.440554 8.033170 4.940787 16 6 0 1.079875 7.561376 4.598050 17 6 0 0.133645 8.438817 4.214283 18 6 0 0.374073 9.858616 4.381629 19 6 0 1.662506 10.257975 4.341408 20 6 0 2.679079 9.399450 4.452138 21 6 0 3.098851 7.552775 6.298599 22 6 0 2.318448 6.883480 7.359222 23 6 0 1.041575 5.476946 8.864620 24 6 0 1.332570 6.725915 9.338972 25 6 0 0.939177 7.282748 10.647946 26 6 0 0.403071 6.470686 11.655027 27 6 0 0.027912 7.009341 12.875159 28 6 0 0.191222 8.379801 13.107605 29 6 0 0.732429 9.200516 12.112280 30 6 0 1.102076 8.651020 10.894668 31 6 0 -0.193601 8.942241 14.371022 32 1 0 4.213553 5.650000 0.389915 33 1 0 5.989125 8.831496 2.408610 34 1 0 0.850604 6.506696 4.674696 35 1 0 -0.454824 10.488586 4.698931 36 1 0 3.738292 8.328401 6.707347 37 1 0 0.478285 4.686889 9.339037 38 1 0 0.285206 5.404493 11.496217 39 1 0 -0.384995 6.373620 13.649993 40 1 0 0.859513 10.261553 12.294717 41 1 0 1.521782 9.280148 10.118980 42 1 0 5.338645 8.148599 4.802723 43 1 0 5.601553 6.395955 4.935123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200997 0.000000 3 F 5.966642 5.290482 0.000000 4 O 2.854468 4.936051 4.232106 0.000000 5 H 3.745014 5.108998 4.333841 0.977900 0.000000 6 N 7.611923 7.029562 4.033086 4.814728 4.103876 7 N 5.595911 6.010747 4.018020 2.742556 1.924271 8 N 5.649566 6.200011 2.980571 2.947869 2.506852 9 N 2.566346 5.584999 5.317309 4.210810 5.164204 10 N 9.356016 11.597967 12.224693 11.763600 12.729023 11 C 6.848336 6.524461 4.474558 4.012539 3.153008 12 C 6.916850 6.805701 3.011918 4.247656 3.755420 13 C 4.689764 6.146917 2.790623 2.416791 2.488863 14 C 3.361562 4.917207 2.991577 1.376442 1.906189 15 C 3.715052 3.693700 2.421496 2.487966 2.935731 16 C 3.599896 2.338396 3.604962 2.809804 3.156746 17 C 4.695692 1.342226 3.992590 4.137894 4.382069 18 C 5.603874 2.405558 3.562679 5.052254 5.334624 19 C 5.807707 3.582651 2.341821 4.867298 5.124416 20 C 5.119098 4.061769 1.350629 3.805146 4.063249 21 C 2.869024 4.863588 3.256417 2.400541 3.206588 22 C 1.742666 5.001764 4.671537 2.913129 3.869965 23 C 1.714717 5.983931 7.059598 4.523084 5.441084 24 C 2.543111 6.106008 6.639585 4.952187 5.916472 25 C 3.989784 7.096857 7.678194 6.408662 7.374821 26 C 4.706869 8.059186 9.024340 7.374213 8.331595 27 C 6.082050 9.111312 10.059330 8.708558 9.671152 28 C 6.767722 9.313580 9.930227 9.180099 10.146272 29 C 6.299607 8.505151 8.730547 8.433374 9.386104 30 C 4.982863 7.368782 7.522580 7.048312 8.000129 31 C 8.198841 10.559337 11.183005 10.608366 11.574141 32 H 7.360148 6.791874 5.438340 4.591508 3.647644 33 H 7.421965 7.288267 2.757648 4.939306 4.599969 34 H 3.023041 2.592365 4.481788 2.430643 2.781906 35 H 6.223104 2.674101 4.491862 6.022680 6.354221 36 H 3.735021 5.607335 3.046001 3.327529 4.058108 37 H 2.446597 6.580432 8.095887 5.294293 6.157840 38 H 4.434277 8.161816 9.376234 7.229180 8.159207 39 H 6.779644 9.923193 11.079821 9.500620 10.453335 40 H 7.123279 8.915043 8.858469 9.049718 9.981885 41 H 4.918318 6.873648 6.585815 6.600805 7.521222 42 H 5.276690 6.504896 2.261499 3.352535 3.523522 43 H 4.703507 6.975531 3.834481 2.600440 2.705156 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185731 6.622383 6.151585 0.000000 10 N 15.683306 14.239286 13.681919 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815108 15.415070 12 C 1.322300 2.200080 1.340816 7.197105 14.605383 13 C 3.609925 2.432666 1.452857 4.910630 12.367690 14 C 4.481513 2.872431 2.438884 3.779966 11.382651 15 C 4.929215 3.741274 3.288777 3.587613 10.943379 16 C 5.553502 4.228394 4.209020 3.992855 11.062748 17 C 6.158066 5.194227 5.153929 4.760747 11.236681 18 C 6.438786 5.870775 5.529507 5.005413 11.054940 19 C 5.688277 5.371794 4.760345 4.974350 11.293894 20 C 4.773323 4.274048 3.541527 4.482593 11.393595 21 C 5.782193 4.334904 3.762778 2.408299 9.953455 22 C 7.086914 5.395307 5.048080 1.301417 8.877357 23 C 9.194626 7.255797 7.183831 2.306760 7.768977 24 C 9.303116 7.567961 7.258057 1.376907 6.866135 25 C 10.630407 8.981434 8.587110 2.459074 5.390405 26 C 11.808289 10.040075 9.744801 3.736847 4.831878 27 C 13.042192 11.342395 10.981895 4.876310 3.509263 28 C 13.216856 11.692511 11.194055 5.074426 2.595252 29 C 12.183992 10.806027 10.209690 4.228682 3.510613 30 C 10.857534 9.432646 8.869862 2.845152 4.833406 31 C 14.575513 13.098800 12.564725 6.476459 1.159755 32 H 2.150321 2.100299 3.131170 8.566747 16.166470 33 H 2.149884 3.228152 2.129233 7.344515 14.527663 34 H 5.853192 4.203173 4.460209 4.106142 11.182329 35 H 7.479654 6.953226 6.611677 5.421506 10.748722 36 H 6.033214 4.881983 4.038736 2.569386 9.724390 37 H 10.054822 8.033805 8.076882 3.349518 7.731840 38 H 11.850959 9.952672 9.787215 4.090808 5.633324 39 H 13.952026 12.179345 11.880545 5.838951 3.490690 40 H 12.500484 11.281370 10.589222 4.861728 3.493136 41 H 10.081107 8.808339 8.150740 2.477882 5.650070 42 H 3.933008 3.307388 2.068199 4.962139 12.158562 43 H 4.154896 2.792875 2.084976 5.128227 12.475214 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057801 3.615141 1.517752 0.000000 15 C 4.665110 4.126079 2.690408 1.569577 0.000000 16 C 5.054329 5.045614 3.894913 2.590703 1.480374 17 C 5.792025 5.752508 4.993726 3.828186 2.452385 18 C 6.371345 5.898907 5.311699 4.372464 2.813406 19 C 5.845631 4.983842 4.515361 3.891365 2.431948 20 C 4.893546 3.915301 3.184487 2.685755 1.470507 21 C 5.480907 4.795791 2.598838 1.469956 1.583599 22 C 6.613138 6.179071 3.885574 2.621547 2.680583 23 C 8.507387 8.409096 6.088380 4.795003 4.887525 24 C 8.799007 8.383118 6.045441 4.836616 4.720230 25 C 10.198402 9.654525 7.327717 6.190906 5.948860 26 C 11.285722 10.871164 8.492765 7.334804 7.188444 27 C 12.577080 12.064236 9.701470 8.585640 8.356035 28 C 12.885307 12.174727 9.894709 8.853115 8.478005 29 C 11.953525 11.108880 8.921420 7.939131 7.463960 30 C 10.589487 9.805585 7.594228 6.569978 6.133675 31 C 14.281626 13.511542 11.255714 10.248154 9.833338 32 H 1.080193 3.135937 4.463112 4.874480 5.434469 33 H 3.149947 1.079563 2.877022 4.063630 4.431884 34 H 5.117933 5.456189 4.160518 2.759677 2.220106 35 H 7.433634 6.950203 6.347365 5.370234 3.804048 36 H 5.954829 4.895087 2.757276 2.179012 2.211791 37 H 9.280661 9.332882 7.031752 5.736357 5.864529 38 H 11.217910 10.982647 8.579406 7.389060 7.384384 39 H 13.429648 12.999798 10.607470 9.477844 9.305273 40 H 12.378375 11.390167 9.314915 8.419290 7.845105 41 H 9.912724 9.000474 6.897953 5.947640 5.404885 42 H 4.145197 2.666202 1.086450 2.176198 2.903673 43 H 3.903794 3.175362 1.093047 2.120813 3.559834 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770735 2.379688 1.349505 0.000000 20 C 2.440750 2.731049 2.351352 1.335196 0.000000 21 C 2.639735 3.731205 4.051677 3.634802 2.644964 22 C 3.101238 4.133168 4.636602 4.574349 3.861514 23 C 4.748678 5.587724 6.304110 6.610843 6.126782 24 C 4.820601 5.534789 5.942035 6.128617 5.730795 25 C 6.057943 6.586152 6.798615 7.010534 6.774638 26 C 7.172768 7.701351 8.023792 8.331792 8.101820 27 C 8.361932 8.778687 8.965391 9.276336 9.148146 28 C 8.594886 8.893705 8.852287 9.085066 9.063455 29 C 7.698777 7.957204 7.766884 7.897450 7.906124 30 C 6.390244 6.753550 6.663929 6.770642 6.674824 31 C 9.951861 10.174472 10.047387 10.284427 10.336614 32 H 5.584057 6.248915 6.956136 6.584495 5.737128 33 H 5.523367 6.140138 6.039585 4.948756 3.931282 34 H 1.082030 2.111658 3.398284 3.852578 3.429413 35 H 3.306666 2.186946 1.088400 2.159651 3.326932 36 H 3.479173 4.384182 4.366748 3.691857 2.712019 37 H 5.576876 6.360727 7.164741 7.577313 7.136771 38 H 7.271063 7.890289 8.394311 8.754686 8.444486 39 H 9.246312 9.672986 9.930959 10.292241 10.156019 40 H 8.159547 8.315207 7.938197 7.993743 8.096918 41 H 5.799150 6.123742 5.879546 5.861423 5.785038 42 H 4.303934 5.246191 5.267680 4.263364 2.959869 43 H 4.681602 5.881404 6.294674 5.548314 4.218425 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540011 1.475884 0.000000 26 C 6.093396 4.721548 3.030112 2.508630 1.400381 27 C 7.278538 5.973940 4.411368 3.779826 2.421907 28 C 7.449889 6.309357 5.210815 4.270903 2.795154 29 C 6.489522 5.520478 4.950540 3.764978 2.421746 30 C 5.130020 4.135594 3.768223 2.485830 1.399849 31 C 8.828073 7.727499 6.622265 5.706386 4.230650 32 H 6.306795 7.326945 9.050526 9.462730 10.891033 33 H 5.012068 6.463528 8.798371 8.610859 9.787096 34 H 2.964111 3.082728 4.318834 4.694232 6.024103 35 H 4.879193 5.269248 6.686458 6.235579 6.900102 36 H 1.085153 2.128073 4.478494 3.909080 4.945377 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288636 4.841095 2.739095 2.738035 2.162194 39 H 8.220133 6.866030 5.073354 4.653928 3.404737 40 H 6.950219 6.156215 5.889921 4.632596 3.404626 41 H 4.479540 3.740984 4.033407 2.677372 2.146821 42 H 2.758501 4.154251 6.488571 6.216930 7.366929 43 H 3.075844 4.110074 6.089247 6.142228 7.427011 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721374 32 H 11.920405 13.238153 13.615087 12.733351 11.359456 33 H 11.057742 12.182157 12.177364 11.042203 9.794335 34 H 6.994756 8.256940 8.663560 7.911276 6.584027 35 H 8.078786 8.898813 8.693109 7.617508 6.647386 36 H 6.249347 7.317700 7.317626 6.245726 4.958566 37 H 2.924277 4.254501 5.284137 5.303611 4.303886 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609840 9.729645 9.773458 8.703641 7.437253 43 H 8.496288 9.720385 9.999839 9.115126 7.800435 31 32 33 34 35 31 C 0.000000 32 H 15.024421 0.000000 33 H 13.466168 4.165298 0.000000 34 H 10.051915 5.513865 6.078177 0.000000 35 H 9.798406 7.985818 7.036760 4.190486 0.000000 36 H 8.635305 6.878201 4.878370 3.973541 5.126632 37 H 6.624223 9.745081 9.776397 5.020597 7.487386 38 H 4.583604 11.783129 11.263376 6.933086 8.520489 39 H 2.674758 14.053467 13.154438 9.060926 9.851869 40 H 2.675944 13.200012 11.229118 8.494925 7.712003 41 H 4.597454 10.727456 8.922345 6.146767 5.894423 42 H 11.080973 5.194392 2.573179 4.780664 6.249048 43 H 11.362375 4.810604 3.530629 4.759370 7.313352 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588347 2.281591 0.000000 39 H 8.308008 4.708997 2.455021 0.000000 40 H 6.575952 6.321254 4.955649 4.301348 0.000000 41 H 4.178275 4.774435 4.294951 4.954973 2.477011 42 H 2.494203 7.495644 8.824410 10.685728 8.980933 43 H 3.216655 6.968733 8.502617 10.572995 9.570445 41 42 43 41 H 0.000000 42 H 6.641644 0.000000 43 H 7.199686 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248756 0.0642520 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8923462318 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8582291143 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000005 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2032 757. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 3239 3115. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001612 -0.000000244 0.000000143 2 9 -0.000000141 -0.000002262 -0.000000082 3 9 -0.000001391 0.000001010 -0.000000041 4 8 0.000001342 0.000000535 0.000000088 5 1 0.000001512 0.000000583 0.000000141 6 7 0.000000288 0.000001699 0.000000243 7 7 0.000001066 0.000001165 0.000000077 8 7 0.000000473 0.000001817 0.000000161 9 7 -0.000000047 0.000000060 -0.000000131 10 7 -0.000001459 -0.000001407 -0.000000225 11 6 0.000001027 0.000001414 0.000000001 12 6 0.000000068 0.000002018 -0.000000034 13 6 0.000000289 0.000001744 0.000000249 14 6 0.000000469 0.000000909 0.000000090 15 6 -0.000000103 0.000000134 0.000000078 16 6 0.000000109 -0.000000769 -0.000000080 17 6 -0.000000628 -0.000001488 -0.000000171 18 6 -0.000001394 -0.000001162 -0.000000103 19 6 -0.000001586 -0.000000643 -0.000000088 20 6 -0.000001138 0.000000352 -0.000000176 21 6 0.000000031 0.000000567 0.000000032 22 6 0.000000510 0.000000121 -0.000000073 23 6 0.000001327 -0.000000693 0.000000050 24 6 0.000000441 -0.000000510 0.000000107 25 6 0.000000103 -0.000000610 -0.000000015 26 6 0.000000604 -0.000000975 -0.000000008 27 6 0.000000193 -0.000001246 -0.000000038 28 6 -0.000000701 -0.000001085 -0.000000208 29 6 -0.000001223 -0.000000656 -0.000000200 30 6 -0.000000837 -0.000000545 -0.000000089 31 6 -0.000001199 -0.000001160 0.000000102 32 1 0.000001482 0.000001081 0.000000183 33 1 -0.000000665 0.000002283 0.000000090 34 1 0.000000769 -0.000001008 0.000000001 35 1 -0.000001834 -0.000001826 -0.000000142 36 1 -0.000000475 0.000000980 0.000000011 37 1 0.000001831 -0.000001021 0.000000078 38 1 0.000001313 -0.000001047 0.000000046 39 1 0.000000602 -0.000001398 -0.000000013 40 1 -0.000001968 -0.000000617 -0.000000157 41 1 -0.000001244 -0.000000278 -0.000000095 42 1 -0.000000306 0.000002000 0.000000077 43 1 0.000000879 0.000002182 0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002283 RMS 0.000000919 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 0.000000065 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= -2.68D-11 DEPred=-5.80D-12 R= 4.63D+00 Trust test= 4.63D+00 RLast= 5.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-1.06323765D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99651163D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004880 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 0.00000 -0.00000 -0.00000 3.29316 R2 3.24034 -0.00000 0.00000 0.00000 0.00000 3.24035 R3 2.53644 -0.00000 0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 -0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 -0.00000 0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 -0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 0.00000 0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 0.00000 0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R15 2.19162 -0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 -0.00000 0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 -0.00000 0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 -0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 0.00000 0.00000 -0.00001 -0.00001 2.96606 R22 2.77781 -0.00000 0.00000 0.00000 0.00000 2.77782 R23 2.79750 0.00000 0.00000 0.00000 0.00000 2.79750 R24 2.77886 -0.00000 0.00000 0.00000 0.00000 2.77886 R25 2.99257 -0.00000 0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 0.00000 0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R28 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R29 2.55020 -0.00000 0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 0.00000 0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 -0.00000 0.00000 -0.00000 -0.00000 2.52315 R32 2.79137 -0.00000 0.00000 0.00000 0.00000 2.79137 R33 2.05064 -0.00000 0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 0.00000 0.00000 -0.00000 -0.00000 2.58389 R35 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R36 2.78902 0.00000 0.00000 -0.00000 -0.00000 2.78902 R37 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R38 2.64533 0.00000 0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 R41 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R42 2.04842 0.00000 0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R44 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 R45 2.61928 0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R47 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.55370 0.00000 0.00000 0.00000 0.00000 1.55370 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79392 0.00000 0.00000 0.00000 0.00000 1.79392 A4 1.79324 -0.00000 0.00000 0.00000 0.00000 1.79324 A5 1.90961 -0.00000 0.00000 0.00000 0.00000 1.90961 A6 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A7 2.27783 -0.00000 0.00000 -0.00000 -0.00000 2.27783 A8 1.94999 0.00000 0.00000 -0.00000 -0.00000 1.94999 A9 2.00108 -0.00000 0.00000 -0.00000 -0.00000 2.00108 A10 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A11 2.12379 -0.00000 0.00000 -0.00000 -0.00000 2.12379 A12 1.92690 -0.00000 0.00000 -0.00000 -0.00000 1.92690 A13 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A14 2.14415 -0.00000 0.00000 -0.00000 -0.00000 2.14415 A15 1.92600 0.00000 0.00000 0.00000 0.00000 1.92601 A16 1.88853 -0.00000 0.00000 -0.00000 -0.00000 1.88853 A17 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A18 1.96016 0.00000 0.00000 -0.00000 -0.00000 1.96016 A19 1.87680 -0.00000 0.00000 0.00000 0.00000 1.87680 A20 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A21 1.97487 -0.00000 0.00000 0.00000 0.00000 1.97487 A22 2.00859 -0.00000 0.00000 0.00000 0.00000 2.00860 A23 2.00633 0.00000 0.00000 0.00000 0.00000 2.00633 A24 2.11608 0.00000 0.00000 0.00000 0.00000 2.11608 A25 2.10962 0.00000 0.00000 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2.10186 A63 2.07351 -0.00000 0.00000 0.00000 0.00000 2.07351 A64 2.08904 -0.00000 0.00000 -0.00000 -0.00000 2.08903 A65 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A66 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A67 2.09603 -0.00000 0.00000 0.00000 0.00000 2.09603 A68 2.09272 0.00000 0.00000 -0.00000 -0.00000 2.09272 A69 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A70 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A71 2.09417 -0.00000 0.00000 0.00000 0.00000 2.09417 A72 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A73 2.10749 0.00000 0.00000 0.00000 0.00000 2.10749 A74 2.07889 0.00000 0.00000 0.00000 0.00000 2.07889 A75 2.09681 -0.00000 0.00000 -0.00000 -0.00000 2.09681 A76 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 A77 3.14162 -0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D2 3.13444 -0.00000 0.00000 -0.00000 -0.00000 3.13443 D3 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D4 3.12197 -0.00000 0.00000 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0.00000 0.00002 0.00002 2.44945 D42 -0.10032 0.00000 0.00000 0.00001 0.00001 -0.10030 D43 0.07800 0.00000 0.00000 -0.00001 -0.00001 0.07799 D44 2.67106 0.00000 0.00000 -0.00001 -0.00001 2.67105 D45 -2.39295 0.00000 0.00000 -0.00001 -0.00001 -2.39296 D46 0.20010 0.00000 0.00000 -0.00000 -0.00000 0.20010 D47 -2.89968 -0.00000 0.00000 -0.00003 -0.00003 -2.89971 D48 0.25884 -0.00000 0.00000 -0.00002 -0.00002 0.25882 D49 -0.27817 -0.00000 0.00000 -0.00002 -0.00002 -0.27819 D50 2.88035 0.00000 0.00000 -0.00001 -0.00001 2.88033 D51 2.27673 -0.00000 0.00000 -0.00003 -0.00003 2.27670 D52 -0.84794 -0.00000 0.00000 -0.00002 -0.00002 -0.84796 D53 0.06502 0.00000 0.00000 0.00004 0.00004 0.06505 D54 3.09160 0.00000 0.00000 0.00003 0.00003 3.09163 D55 -2.50839 0.00000 0.00000 0.00003 0.00003 -2.50836 D56 0.51819 0.00000 0.00000 0.00002 0.00002 0.51821 D57 1.22659 0.00000 0.00000 0.00004 0.00004 1.22663 D58 -2.03001 0.00000 0.00000 0.00003 0.00003 -2.02998 D59 -0.22249 0.00000 0.00000 0.00001 0.00001 -0.22248 D60 -2.56454 0.00000 0.00000 0.00001 0.00001 -2.56453 D61 2.28300 0.00000 0.00000 -0.00000 -0.00000 2.28300 D62 -0.05905 0.00000 0.00000 -0.00000 -0.00000 -0.05905 D63 3.13257 0.00000 0.00000 0.00001 0.00001 3.13257 D64 -0.20337 0.00000 0.00000 0.00001 0.00001 -0.20337 D65 -0.02615 -0.00000 0.00000 -0.00000 -0.00000 -0.02615 D66 2.92110 -0.00000 0.00000 -0.00000 -0.00000 2.92110 D67 -2.83580 -0.00000 0.00000 0.00001 0.00001 -2.83580 D68 0.48865 0.00000 0.00000 0.00001 0.00001 0.48866 D69 0.49638 0.00000 0.00000 0.00001 0.00001 0.49639 D70 -2.46235 0.00000 0.00000 0.00001 0.00001 -2.46234 D71 -0.26149 -0.00000 0.00000 -0.00001 -0.00001 -0.26150 D72 2.68491 -0.00000 0.00000 -0.00001 -0.00001 2.68490 D73 2.76703 0.00000 0.00000 -0.00002 -0.00002 2.76701 D74 -0.25585 -0.00000 0.00000 -0.00001 -0.00001 -0.25585 D75 -0.07127 0.00000 0.00000 0.00004 0.00004 -0.07122 D76 3.05463 0.00000 0.00000 0.00004 0.00004 3.05467 D77 1.26040 0.00000 0.00000 0.00004 0.00004 1.26044 D78 -1.89689 0.00000 0.00000 0.00004 0.00004 -1.89685 D79 -2.68652 0.00000 0.00000 0.00004 0.00004 -2.68648 D80 0.43937 0.00000 0.00000 0.00004 0.00004 0.43941 D81 0.00837 -0.00000 0.00000 -0.00000 -0.00000 0.00837 D82 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D83 -3.12118 0.00000 0.00000 0.00000 0.00000 -3.12118 D84 0.01010 -0.00000 0.00000 0.00000 0.00000 0.01011 D85 -2.95283 0.00000 0.00000 0.00001 0.00001 -2.95281 D86 0.18929 0.00000 0.00000 0.00001 0.00001 0.18930 D87 0.19951 0.00000 0.00000 0.00001 0.00001 0.19952 D88 -2.94156 0.00000 0.00000 0.00001 0.00001 -2.94155 D89 -3.13219 0.00000 0.00000 -0.00000 -0.00000 -3.13219 D90 0.02199 0.00000 0.00000 0.00000 0.00000 0.02199 D91 0.00888 -0.00000 0.00000 -0.00000 -0.00000 0.00888 D92 -3.12012 0.00000 0.00000 0.00000 0.00000 -3.12012 D93 3.13415 -0.00000 0.00000 0.00000 0.00000 3.13415 D94 -0.00644 -0.00000 0.00000 0.00000 0.00000 -0.00644 D95 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D96 3.13567 0.00000 0.00000 -0.00000 -0.00000 3.13567 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D99 3.12443 0.00000 0.00000 -0.00000 -0.00000 3.12443 D100 -0.01088 0.00000 0.00000 -0.00000 -0.00000 -0.01088 D101 -0.00138 -0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.13954 -0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D104 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D105 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00091 0.00000 0.00000 0.00000 0.00000 0.00092 D110 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D111 -3.13895 0.00000 0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 0.00000 0.00000 0.00163 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 0.000049 0.000004 NO Predicted change in Energy=-4.448006D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695340 5.257296 7.294702 2 9 0 -1.100833 8.022717 3.891122 3 9 0 3.912787 9.708372 3.997444 4 8 0 3.114896 5.640127 4.848013 5 1 0 3.295250 5.419606 3.912530 6 7 0 5.250499 7.453924 0.932530 7 7 0 4.383815 6.031064 2.448300 8 7 0 4.972025 7.081493 3.069396 9 7 0 2.056599 7.510306 8.469255 10 7 0 -0.504665 9.396295 15.391844 11 6 0 4.574681 6.304204 1.169897 12 6 0 5.477676 7.916533 2.150258 13 6 0 4.954541 7.172619 4.519287 14 6 0 3.552136 6.930087 5.046555 15 6 0 2.440567 8.033168 4.940796 16 6 0 1.079872 7.561392 4.598089 17 6 0 0.133636 8.438849 4.214374 18 6 0 0.374085 9.858643 4.381742 19 6 0 1.662521 10.257984 4.341476 20 6 0 2.679091 9.399450 4.452150 21 6 0 3.098876 7.552760 6.298596 22 6 0 2.318476 6.883465 7.359220 23 6 0 1.041619 5.476924 8.864628 24 6 0 1.332588 6.725905 9.338966 25 6 0 0.939176 7.282746 10.647931 26 6 0 0.403094 6.470682 11.655025 27 6 0 0.027918 7.009345 12.875147 28 6 0 0.191185 8.379814 13.107573 29 6 0 0.732367 9.200530 12.112236 30 6 0 1.102033 8.651027 10.894632 31 6 0 -0.193655 8.942261 14.370982 32 1 0 4.213538 5.650002 0.389889 33 1 0 5.989160 8.831466 2.408592 34 1 0 0.850595 6.506712 4.674723 35 1 0 -0.454791 10.488616 4.699095 36 1 0 3.738331 8.328376 6.707343 37 1 0 0.478339 4.686864 9.339050 38 1 0 0.285263 5.404484 11.496230 39 1 0 -0.384970 6.373623 13.649992 40 1 0 0.859418 10.261574 12.294656 41 1 0 1.521720 9.280156 10.118935 42 1 0 5.338648 8.148588 4.802700 43 1 0 5.601555 6.395943 4.935096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201009 0.000000 3 F 5.966662 5.290474 0.000000 4 O 2.854467 4.936065 4.232105 0.000000 5 H 3.745016 5.109030 4.333830 0.977900 0.000000 6 N 7.611936 7.029666 4.033076 4.814735 4.103883 7 N 5.595912 6.010805 4.017998 2.742556 1.924272 8 N 5.649564 6.200059 2.980562 2.947871 2.506855 9 N 2.566346 5.584912 5.317332 4.210813 5.164207 10 N 9.356016 11.597789 12.224714 11.763604 12.729024 11 C 6.848347 6.524554 4.474537 4.012544 3.153013 12 C 6.916857 6.805781 3.011920 4.247662 3.755427 13 C 4.689753 6.146934 2.790629 2.416792 2.488867 14 C 3.361560 4.917213 2.991583 1.376442 1.906189 15 C 3.715064 3.693702 2.421498 2.487966 2.935733 16 C 3.599914 2.338396 3.604956 2.809811 3.156761 17 C 4.695702 1.342226 3.992584 4.137904 4.382094 18 C 5.603878 2.405559 3.562678 5.052260 5.334643 19 C 5.807711 3.582647 2.341822 4.867297 5.124423 20 C 5.119112 4.061769 1.350628 3.805146 4.063250 21 C 2.869023 4.863573 3.256442 2.400543 3.206590 22 C 1.742666 5.001727 4.671559 2.913131 3.869968 23 C 1.714717 5.983888 7.059620 4.523085 5.441086 24 C 2.543111 6.105920 6.639608 4.952190 5.916475 25 C 3.989784 7.096735 7.678216 6.408666 7.374823 26 C 4.706869 8.059081 9.024362 7.374218 8.331600 27 C 6.082051 9.111186 10.059352 8.708563 9.671155 28 C 6.767722 9.313420 9.930248 9.180103 10.146274 29 C 6.299606 8.504973 8.730568 8.433376 9.386104 30 C 4.982862 7.368619 7.522601 7.048314 8.000128 31 C 8.198841 10.559166 11.183027 10.608370 11.574143 32 H 7.360162 6.791977 5.438315 4.591512 3.647647 33 H 7.421971 7.288344 2.757669 4.939314 4.599976 34 H 3.023066 2.592367 4.481780 2.430650 2.781920 35 H 6.223097 2.674106 4.491863 6.022680 6.354239 36 H 3.735014 5.607319 3.046043 3.327530 4.058109 37 H 2.446598 6.580396 8.095908 5.294294 6.157842 38 H 4.434278 8.161745 9.376256 7.229186 8.159213 39 H 6.779644 9.923079 11.079844 9.500626 10.453341 40 H 7.123279 8.914844 8.858489 9.049720 9.981882 41 H 4.918316 6.873470 6.585835 6.600806 7.521219 42 H 5.276678 6.504900 2.261513 3.352536 3.523524 43 H 4.703485 6.975548 3.834490 2.600446 2.705166 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185744 6.622386 6.151591 0.000000 10 N 15.683319 14.239289 13.681928 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815116 15.415075 12 C 1.322301 2.200081 1.340816 7.197118 14.605399 13 C 3.609925 2.432667 1.452858 4.910636 12.367706 14 C 4.481523 2.872431 2.438887 3.779968 11.382654 15 C 4.929244 3.741280 3.288785 3.587595 10.943350 16 C 5.553558 4.228420 4.209045 3.992810 11.062674 17 C 6.158155 5.194273 5.153970 4.760671 11.236545 18 C 6.438878 5.870817 5.529545 5.005327 11.054786 19 C 5.688344 5.371817 4.760368 4.974293 11.293795 20 C 4.773357 4.274053 3.541537 4.482576 11.393560 21 C 5.782207 4.334906 3.762780 2.408299 9.953456 22 C 7.086927 5.395309 5.048082 1.301417 8.877357 23 C 9.194639 7.255798 7.183832 2.306760 7.768977 24 C 9.303129 7.567963 7.258061 1.376907 6.866135 25 C 10.630420 8.981436 8.587117 2.459074 5.390406 26 C 11.808302 10.040079 9.744806 3.736846 4.831879 27 C 13.042206 11.342399 10.981902 4.876310 3.509264 28 C 13.216868 11.692513 11.194064 5.074426 2.595252 29 C 12.184005 10.806028 10.209700 4.228683 3.510613 30 C 10.857547 9.432647 8.869871 2.845153 4.833406 31 C 14.575526 13.098803 12.564735 6.476459 1.159755 32 H 2.150321 2.100299 3.131170 8.566754 16.166471 33 H 2.149884 3.228152 2.129233 7.344531 14.527685 34 H 5.853237 4.203195 4.460228 4.106107 11.182267 35 H 7.479753 6.953269 6.611712 5.421394 10.748512 36 H 6.033224 4.881982 4.038735 2.569396 9.724403 37 H 10.054835 8.033807 8.076882 3.349518 7.731840 38 H 11.850972 9.952677 9.787218 4.090806 5.633325 39 H 13.952039 12.179349 11.880550 5.838950 3.490691 40 H 12.500496 11.281370 10.589234 4.861729 3.493136 41 H 10.081119 8.808339 8.150750 2.477884 5.650070 42 H 3.933007 3.307388 2.068199 4.962144 12.158579 43 H 4.154889 2.792881 2.084976 5.128235 12.475240 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480927 2.537593 0.000000 14 C 4.057807 3.615151 1.517752 0.000000 15 C 4.665130 4.126104 2.690405 1.569573 0.000000 16 C 5.054375 5.045660 3.894921 2.590706 1.480375 17 C 5.792100 5.752578 4.993739 3.828189 2.452386 18 C 6.371419 5.898979 5.311705 4.372462 2.813405 19 C 5.845679 4.983898 4.515361 3.891360 2.431943 20 C 4.893566 3.915333 3.184486 2.685755 1.470508 21 C 5.480916 4.795803 2.598834 1.469957 1.583599 22 C 6.613148 6.179083 3.885572 2.621548 2.680578 23 C 8.507396 8.409105 6.088376 4.795003 4.887524 24 C 8.799016 8.383130 6.045444 4.836618 4.720218 25 C 10.198410 9.654539 7.327725 6.190908 5.948840 26 C 11.285732 10.871175 8.492769 7.334806 7.188430 27 C 12.577088 12.064249 9.701478 8.585642 8.356017 28 C 12.885312 12.174743 9.894722 8.853118 8.477979 29 C 11.953528 11.108897 8.921437 7.939134 7.463928 30 C 10.589491 9.805601 7.594243 6.569981 6.133644 31 C 14.281631 13.511558 11.255729 10.248158 9.833310 32 H 1.080193 3.135937 4.463113 4.874485 5.434488 33 H 3.149948 1.079563 2.877020 4.063641 4.431913 34 H 5.117971 5.456226 4.160524 2.759679 2.220107 35 H 7.433715 6.950277 6.347364 5.370225 3.804042 36 H 5.954835 4.895096 2.757268 2.179013 2.211793 37 H 9.280671 9.332891 7.031747 5.736357 5.864531 38 H 11.217921 10.982656 8.579405 7.389062 7.384378 39 H 13.429657 12.999810 10.607475 9.477846 9.305258 40 H 12.378376 11.390186 9.314936 8.419294 7.845067 41 H 9.912726 9.000493 6.897972 5.947643 5.404848 42 H 4.145196 2.666201 1.086451 2.176197 2.903664 43 H 3.903794 3.175352 1.093047 2.120814 3.559829 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449705 0.000000 19 C 2.770729 2.379684 1.349504 0.000000 20 C 2.440749 2.731050 2.351354 1.335195 0.000000 21 C 2.639730 3.731191 4.051656 3.634787 2.644966 22 C 3.101221 4.133135 4.636563 4.574324 3.861512 23 C 4.748665 5.587691 6.304072 6.610821 6.126784 24 C 4.820562 5.534718 5.941957 6.128568 5.730784 25 C 6.057889 6.586055 6.798507 7.010466 6.774617 26 C 7.172727 7.701270 8.023700 8.331734 8.101804 27 C 8.361881 8.778590 8.965281 9.276267 9.148125 28 C 8.594818 8.893581 8.852147 9.084976 9.063425 29 C 7.698697 7.957063 7.766724 7.897347 7.906087 30 C 6.390168 6.753419 6.663782 6.770547 6.674790 31 C 9.951789 10.174341 10.047238 10.284333 10.336581 32 H 5.584104 6.248996 6.956217 6.584545 5.737147 33 H 5.523413 6.140209 6.039659 4.948818 3.931322 34 H 1.082030 2.111659 3.398285 3.852573 3.429412 35 H 3.306665 2.186948 1.088400 2.159651 3.326932 36 H 3.479170 4.384168 4.366725 3.691843 2.712026 37 H 5.576868 6.360701 7.164710 7.577295 7.136775 38 H 7.271039 7.890234 8.394246 8.754645 8.444479 39 H 9.246269 9.672900 9.930860 10.292178 10.156002 40 H 8.159456 8.315049 7.938017 7.993626 8.096874 41 H 5.799062 6.123595 5.879379 5.861314 5.784997 42 H 4.303933 5.246192 5.267673 4.263355 2.959862 43 H 4.681609 5.881415 6.294675 5.548309 4.218422 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889206 2.423834 0.000000 24 C 3.612107 2.217249 1.367337 0.000000 25 C 4.863531 3.588525 2.540011 1.475884 0.000000 26 C 6.093395 4.721547 3.030113 2.508630 1.400381 27 C 7.278538 5.973939 4.411368 3.779826 2.421907 28 C 7.449889 6.309356 5.210815 4.270903 2.795154 29 C 6.489524 5.520479 4.950539 3.764978 2.421746 30 C 5.130022 4.135595 3.768222 2.485830 1.399849 31 C 8.828074 7.727499 6.622265 5.706386 4.230650 32 H 6.306804 7.326955 9.050537 9.462738 10.891039 33 H 5.012082 6.463540 8.798381 8.610873 9.787113 34 H 2.964110 3.082717 4.318825 4.694201 6.024059 35 H 4.879160 5.269192 6.686400 6.235472 6.899956 36 H 1.085153 2.128074 4.478494 3.909086 4.945386 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288633 4.841094 2.739097 2.738034 2.162194 39 H 8.220132 6.866029 5.073355 4.653928 3.404737 40 H 6.950222 6.156216 5.889920 4.632596 3.404626 41 H 4.479544 3.740986 4.033405 2.677372 2.146821 42 H 2.758495 4.154247 6.488567 6.216933 7.366937 43 H 3.075834 4.110069 6.089239 6.142233 7.427024 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424784 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920414 13.238161 13.615090 12.733350 11.359456 33 H 11.057755 12.182172 12.177385 11.042227 9.794358 34 H 6.994724 8.256900 8.663503 7.911209 6.583964 35 H 8.078657 8.898660 8.692918 7.617293 6.647188 36 H 6.249350 7.317705 7.317638 6.245745 4.958585 37 H 2.924279 4.254502 5.284137 5.303610 4.303884 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406544 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871012 3.393065 2.145382 1.083350 42 H 8.609844 9.729652 9.773472 8.703661 7.437271 43 H 8.496294 9.720397 9.999861 9.115154 7.800460 31 32 33 34 35 31 C 0.000000 32 H 15.024423 0.000000 33 H 13.466189 4.165298 0.000000 34 H 10.051855 5.513905 6.078214 0.000000 35 H 9.798203 7.985909 7.036835 4.190487 0.000000 36 H 8.635318 6.878207 4.878381 3.973540 5.126594 37 H 6.624222 9.745092 9.776407 5.020594 7.487338 38 H 4.583604 11.783142 11.263384 6.933070 8.520394 39 H 2.674758 14.053477 13.154451 9.060893 9.851730 40 H 2.675944 13.200007 11.229146 8.494848 7.711760 41 H 4.597454 10.727453 8.922373 6.146694 5.894204 42 H 11.080989 5.194391 2.573178 4.780665 6.249032 43 H 11.362400 4.810606 3.530614 4.759379 7.313343 36 37 38 39 40 36 H 0.000000 37 H 5.551039 0.000000 38 H 6.588343 2.281597 0.000000 39 H 8.308010 4.709000 2.455022 0.000000 40 H 6.575976 6.321251 4.955649 4.301348 0.000000 41 H 4.178302 4.774432 4.294951 4.954973 2.477011 42 H 2.494194 7.495639 8.824407 10.685732 8.980959 43 H 3.216638 6.968723 8.502613 10.573002 9.570480 41 42 43 41 H 0.000000 42 H 6.641667 0.000000 43 H 7.199717 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248767 0.0642523 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8929820903 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8588649634 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000012 -0.000007 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 1224 241. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2504 1730. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001412 -0.000000321 -0.000000016 2 9 -0.000000236 -0.000002271 -0.000000173 3 9 -0.000001215 0.000001029 -0.000000048 4 8 0.000001385 0.000000555 0.000000163 5 1 0.000001549 0.000000728 0.000000135 6 7 0.000000326 0.000001858 0.000000028 7 7 0.000001136 0.000001387 0.000000210 8 7 0.000000557 0.000001582 0.000000089 9 7 0.000000100 -0.000000088 0.000000115 10 7 -0.000001464 -0.000001428 -0.000000165 11 6 0.000001104 0.000001333 0.000000250 12 6 -0.000000284 0.000001901 0.000000091 13 6 0.000000413 0.000001729 -0.000000051 14 6 0.000000491 0.000000663 0.000000033 15 6 -0.000000353 0.000000110 -0.000000194 16 6 0.000000134 -0.000000903 0.000000040 17 6 -0.000000344 -0.000001475 0.000000036 18 6 -0.000001431 -0.000001438 -0.000000240 19 6 -0.000001744 -0.000000109 -0.000000214 20 6 -0.000001069 0.000000055 0.000000172 21 6 0.000000000 0.000000622 0.000000078 22 6 0.000000394 0.000000102 0.000000168 23 6 0.000001372 -0.000000625 0.000000048 24 6 0.000000514 -0.000000360 -0.000000074 25 6 0.000000051 -0.000000688 -0.000000026 26 6 0.000000591 -0.000000925 -0.000000033 27 6 0.000000188 -0.000001133 -0.000000079 28 6 -0.000000716 -0.000001037 -0.000000078 29 6 -0.000001213 -0.000000766 -0.000000079 30 6 -0.000000824 -0.000000542 -0.000000073 31 6 -0.000001115 -0.000001213 -0.000000162 32 1 0.000001473 0.000001084 0.000000108 33 1 -0.000000695 0.000002361 0.000000056 34 1 0.000000799 -0.000000867 -0.000000003 35 1 -0.000001864 -0.000001794 -0.000000289 36 1 -0.000000519 0.000001090 0.000000020 37 1 0.000001839 -0.000001002 0.000000064 38 1 0.000001270 -0.000001041 0.000000020 39 1 0.000000548 -0.000001388 -0.000000025 40 1 -0.000001910 -0.000000637 -0.000000132 41 1 -0.000001186 -0.000000299 -0.000000092 42 1 -0.000000282 0.000002012 0.000000073 43 1 0.000000821 0.000002147 0.000000249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002361 RMS 0.000000917 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 0.000000067 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= 2.73D-11 DEPred=-4.45D-11 R=-6.13D-01 Trust test=-6.13D-01 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-1.07736953D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47128 0.52872 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 -0.00000 0.00000 3.29316 R2 3.24035 -0.00000 -0.00000 -0.00000 -0.00000 3.24035 R3 2.53644 0.00000 0.00000 -0.00000 0.00000 2.53644 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 -0.00000 0.00000 -0.00000 0.00000 1.84796 R6 2.60110 -0.00000 -0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 0.00000 0.00000 -0.00000 0.00000 2.55982 R8 2.49879 -0.00000 -0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 -0.00000 -0.00000 0.00000 0.00000 2.55997 R10 2.49655 0.00000 -0.00000 0.00000 -0.00000 2.49655 R11 2.53378 -0.00000 0.00000 -0.00000 0.00000 2.53378 R12 2.74550 -0.00000 -0.00000 0.00000 -0.00000 2.74550 R13 2.45932 -0.00000 0.00000 -0.00000 0.00000 2.45932 R14 2.60198 -0.00000 -0.00000 0.00000 -0.00000 2.60198 R15 2.19162 -0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 0.00000 0.00000 -0.00000 0.00000 2.04127 R17 2.04008 0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 -0.00000 0.00000 -0.00000 0.00000 2.86814 R19 2.05309 0.00000 -0.00000 0.00000 -0.00000 2.05309 R20 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R21 2.96606 -0.00000 0.00000 0.00000 0.00000 2.96607 R22 2.77782 0.00000 -0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 -0.00000 -0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 -0.00000 -0.00000 0.00000 -0.00000 2.77886 R25 2.99257 0.00000 0.00000 -0.00000 0.00000 2.99257 R26 2.54414 -0.00000 0.00000 0.00000 0.00000 2.54414 R27 2.04474 -0.00000 -0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 -0.00000 -0.00000 -0.00000 -0.00000 2.73954 R29 2.55019 0.00000 0.00000 0.00000 0.00000 2.55019 R30 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R31 2.52315 0.00000 0.00000 0.00000 0.00000 2.52315 R32 2.79137 0.00000 -0.00000 0.00000 -0.00000 2.79137 R33 2.05064 0.00000 0.00000 -0.00000 0.00000 2.05064 R34 2.58389 -0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04104 -0.00000 -0.00000 0.00000 -0.00000 2.04104 R36 2.78902 -0.00000 0.00000 -0.00000 0.00000 2.78902 R37 2.64634 -0.00000 -0.00000 -0.00000 -0.00000 2.64634 R38 2.64533 -0.00000 0.00000 0.00000 0.00000 2.64533 R39 2.61822 -0.00000 -0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 0.00000 -0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 -0.00000 -0.00000 0.00000 -0.00000 2.64485 R42 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R43 2.64369 -0.00000 -0.00000 0.00000 -0.00000 2.64369 R44 2.71270 -0.00000 -0.00000 0.00000 -0.00000 2.71270 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 R47 2.04723 0.00000 0.00000 -0.00000 0.00000 2.04723 A1 1.55370 -0.00000 -0.00000 -0.00000 -0.00000 1.55370 A2 1.86579 -0.00000 -0.00000 -0.00000 -0.00000 1.86579 A3 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-0.00000 0.00000 0.00000 0.02199 D91 0.00888 0.00000 0.00000 0.00000 0.00000 0.00888 D92 -3.12012 -0.00000 -0.00000 -0.00000 -0.00000 -3.12012 D93 3.13415 0.00000 -0.00000 -0.00000 -0.00000 3.13415 D94 -0.00644 0.00000 -0.00000 -0.00000 -0.00000 -0.00644 D95 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D96 3.13567 -0.00000 0.00000 0.00000 0.00000 3.13567 D97 -0.00477 -0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D99 3.12443 -0.00000 0.00000 0.00000 0.00000 3.12443 D100 -0.01088 -0.00000 0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 0.00000 -0.00000 -0.00000 -0.00000 -0.00138 D102 -3.13954 0.00000 -0.00000 -0.00000 -0.00000 -3.13954 D103 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D104 -0.00421 0.00000 0.00000 -0.00000 -0.00000 -0.00421 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00092 -0.00000 -0.00000 0.00000 -0.00000 0.00091 D110 3.14149 0.00000 -0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 -0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00163 0.00000 -0.00000 -0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.649406D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695313 5.257309 7.294697 2 9 0 -1.100819 8.022690 3.891057 3 9 0 3.912793 9.708377 3.997469 4 8 0 3.114899 5.640130 4.848024 5 1 0 3.295256 5.419607 3.912541 6 7 0 5.250490 7.453934 0.932541 7 7 0 4.383818 6.031067 2.448312 8 7 0 4.972026 7.081498 3.069407 9 7 0 2.056595 7.510309 8.469261 10 7 0 -0.504635 9.396282 15.391867 11 6 0 4.574679 6.304210 1.169909 12 6 0 5.477668 7.916542 2.150269 13 6 0 4.954540 7.172624 4.519299 14 6 0 3.552135 6.930091 5.046563 15 6 0 2.440561 8.033169 4.940792 16 6 0 1.079874 7.561384 4.598070 17 6 0 0.133641 8.438832 4.214326 18 6 0 0.374080 9.858629 4.381680 19 6 0 1.662515 10.257979 4.341438 20 6 0 2.679086 9.399449 4.452144 21 6 0 3.098864 7.552767 6.298598 22 6 0 2.318463 6.883473 7.359222 23 6 0 1.041599 5.476934 8.864626 24 6 0 1.332581 6.725910 9.338970 25 6 0 0.939177 7.282747 10.647939 26 6 0 0.403084 6.470684 11.655027 27 6 0 0.027915 7.009343 12.875154 28 6 0 0.191203 8.379808 13.107589 29 6 0 0.732397 9.200523 12.112258 30 6 0 1.102054 8.651024 10.894651 31 6 0 -0.193630 8.942251 14.371002 32 1 0 4.213537 5.650007 0.389901 33 1 0 5.989148 8.831478 2.408602 34 1 0 0.850599 6.506704 4.674713 35 1 0 -0.454807 10.488601 4.699005 36 1 0 3.738312 8.328389 6.707346 37 1 0 0.478315 4.686876 9.339045 38 1 0 0.285237 5.404488 11.496225 39 1 0 -0.384982 6.373621 13.649993 40 1 0 0.859464 10.261564 12.294687 41 1 0 1.521751 9.280152 10.118959 42 1 0 5.338648 8.148592 4.802712 43 1 0 5.601554 6.395947 4.935109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201005 0.000000 3 F 5.966651 5.290479 0.000000 4 O 2.854467 4.936057 4.232105 0.000000 5 H 3.745014 5.109010 4.333834 0.977900 0.000000 6 N 7.611930 7.029611 4.033080 4.814733 4.103880 7 N 5.595910 6.010767 4.018005 2.742555 1.924271 8 N 5.649565 6.200032 2.980565 2.947871 2.506854 9 N 2.566346 5.584958 5.317320 4.210811 5.164205 10 N 9.356016 11.597880 12.224703 11.763601 12.729023 11 C 6.848341 6.524500 4.474543 4.012542 3.153011 12 C 6.916854 6.805741 3.011919 4.247660 3.755425 13 C 4.689758 6.146924 2.790625 2.416791 2.488865 14 C 3.361560 4.917209 2.991579 1.376442 1.906189 15 C 3.715058 3.693701 2.421497 2.487966 2.935730 16 C 3.599905 2.338396 3.604959 2.809808 3.156751 17 C 4.695699 1.342226 3.992588 4.137899 4.382078 18 C 5.603879 2.405559 3.562679 5.052257 5.334630 19 C 5.807711 3.582649 2.341822 4.867297 5.124417 20 C 5.119105 4.061769 1.350629 3.805146 4.063248 21 C 2.869023 4.863581 3.256428 2.400542 3.206589 22 C 1.742666 5.001747 4.671547 2.913130 3.869966 23 C 1.714717 5.983913 7.059608 4.523084 5.441084 24 C 2.543111 6.105967 6.639596 4.952188 5.916473 25 C 3.989784 7.096800 7.678205 6.408664 7.374821 26 C 4.706869 8.059137 9.024351 7.374215 8.331597 27 C 6.082050 9.111252 10.059341 8.708560 9.671153 28 C 6.767722 9.313502 9.930238 9.180100 10.146272 29 C 6.299607 8.505065 8.730558 8.433375 9.386103 30 C 4.982863 7.368703 7.522590 7.048313 8.000128 31 C 8.198841 10.559254 11.183016 10.608368 11.574142 32 H 7.360154 6.791914 5.438323 4.591510 3.647646 33 H 7.421969 7.288309 2.757662 4.939311 4.599974 34 H 3.023053 2.592366 4.481785 2.430646 2.781912 35 H 6.223106 2.674103 4.491863 6.022680 6.354227 36 H 3.735017 5.607328 3.046021 3.327530 4.058108 37 H 2.446598 6.580418 8.095897 5.294293 6.157840 38 H 4.434277 8.161784 9.376244 7.229183 8.159209 39 H 6.779644 9.923139 11.079832 9.500623 10.453337 40 H 7.123279 8.914946 8.858479 9.049719 9.981883 41 H 4.918317 6.873562 6.585825 6.600805 7.521220 42 H 5.276684 6.504898 2.261506 3.352536 3.523523 43 H 4.703495 6.975538 3.834484 2.600441 2.705161 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185738 6.622383 6.151588 0.000000 10 N 15.683313 14.239286 13.681924 7.618351 0.000000 11 C 1.354596 1.321116 2.090491 7.815111 15.415071 12 C 1.322300 2.200080 1.340816 7.197112 14.605393 13 C 3.609925 2.432666 1.452858 4.910633 12.367699 14 C 4.481518 2.872430 2.438885 3.779967 11.382653 15 C 4.929229 3.741273 3.288780 3.587604 10.943364 16 C 5.553530 4.228401 4.209031 3.992832 11.062711 17 C 6.158107 5.194242 5.153946 4.760712 11.236615 18 C 6.438827 5.870787 5.529523 5.005375 11.054868 19 C 5.688306 5.371798 4.760353 4.974325 11.293849 20 C 4.773338 4.274044 3.541530 4.482586 11.393578 21 C 5.782200 4.334903 3.762779 2.408299 9.953456 22 C 7.086921 5.395306 5.048081 1.301417 8.877358 23 C 9.194632 7.255796 7.183831 2.306760 7.768977 24 C 9.303123 7.567961 7.258059 1.376907 6.866135 25 C 10.630414 8.981434 8.587113 2.459074 5.390406 26 C 11.808296 10.040075 9.744803 3.736847 4.831879 27 C 13.042199 11.342396 10.981899 4.876310 3.509264 28 C 13.216862 11.692511 11.194060 5.074427 2.595252 29 C 12.183999 10.806026 10.209695 4.228682 3.510613 30 C 10.857541 9.432645 8.869866 2.845153 4.833406 31 C 14.575520 13.098801 12.564730 6.476459 1.159755 32 H 2.150321 2.100299 3.131170 8.566748 16.166468 33 H 2.149884 3.228152 2.129233 7.344525 14.527676 34 H 5.853216 4.203181 4.460219 4.106123 11.182295 35 H 7.479698 6.953239 6.611691 5.421457 10.748625 36 H 6.033219 4.881981 4.038735 2.569391 9.724397 37 H 10.054829 8.033805 8.076881 3.349518 7.731840 38 H 11.850966 9.952673 9.787217 4.090807 5.633324 39 H 13.952033 12.179346 11.880548 5.838951 3.490690 40 H 12.500490 11.281369 10.589229 4.861729 3.493136 41 H 10.081113 8.808337 8.150745 2.477883 5.650070 42 H 3.933008 3.307388 2.068199 4.962142 12.158572 43 H 4.154893 2.792880 2.084976 5.128232 12.475229 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057804 3.615147 1.517752 0.000000 15 C 4.665117 4.126093 2.690407 1.569575 0.000000 16 C 5.054348 5.045638 3.894917 2.590704 1.480374 17 C 5.792055 5.752543 4.993732 3.828187 2.452385 18 C 6.371373 5.898941 5.311702 4.372463 2.813406 19 C 5.845647 4.983869 4.515361 3.891363 2.431946 20 C 4.893551 3.915317 3.184486 2.685755 1.470508 21 C 5.480910 4.795798 2.598836 1.469956 1.583599 22 C 6.613142 6.179078 3.885573 2.621547 2.680581 23 C 8.507391 8.409101 6.088377 4.795003 4.887525 24 C 8.799010 8.383125 6.045443 4.836617 4.720224 25 C 10.198405 9.654533 7.327722 6.190907 5.948850 26 C 11.285726 10.871170 8.492767 7.334805 7.188437 27 C 12.577083 12.064243 9.701474 8.585641 8.356026 28 C 12.885308 12.174736 9.894716 8.853117 8.477992 29 C 11.953525 11.108890 8.921429 7.939133 7.463944 30 C 10.589488 9.805594 7.594236 6.569980 6.133659 31 C 14.281628 13.511551 11.255723 10.248156 9.833323 32 H 1.080193 3.135937 4.463113 4.874482 5.434475 33 H 3.149947 1.079563 2.877021 4.063637 4.431902 34 H 5.117951 5.456210 4.160521 2.759678 2.220106 35 H 7.433665 6.950238 6.347365 5.370230 3.804045 36 H 5.954831 4.895092 2.757272 2.179013 2.211792 37 H 9.280665 9.332887 7.031749 5.736356 5.864530 38 H 11.217915 10.982652 8.579405 7.389061 7.384381 39 H 13.429652 12.999805 10.607473 9.477845 9.305266 40 H 12.378374 11.390178 9.314926 8.419292 7.845086 41 H 9.912723 9.000485 6.897964 5.947641 5.404867 42 H 4.145196 2.666201 1.086451 2.176198 2.903670 43 H 3.903795 3.175356 1.093047 2.120813 3.559832 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770732 2.379686 1.349505 0.000000 20 C 2.440749 2.731049 2.351353 1.335195 0.000000 21 C 2.639733 3.731199 4.051668 3.634796 2.644965 22 C 3.101229 4.133153 4.636586 4.574339 3.861514 23 C 4.748672 5.587711 6.304096 6.610836 6.126784 24 C 4.820582 5.534757 5.942001 6.128596 5.730790 25 C 6.057916 6.586106 6.798566 7.010505 6.774629 26 C 7.172748 7.701314 8.023751 8.331768 8.101813 27 C 8.361906 8.778642 8.965342 9.276306 9.148137 28 C 8.594851 8.893645 8.852222 9.085025 9.063441 29 C 7.698736 7.957136 7.766809 7.897403 7.906107 30 C 6.390206 6.753487 6.663861 6.770599 6.674808 31 C 9.951824 10.174409 10.047318 10.284384 10.336599 32 H 5.584075 6.248946 6.956165 6.584510 5.737131 33 H 5.523394 6.140177 6.039624 4.948789 3.931306 34 H 1.082030 2.111659 3.398284 3.852576 3.429413 35 H 3.306665 2.186947 1.088400 2.159651 3.326932 36 H 3.479171 4.384176 4.366739 3.691852 2.712022 37 H 5.576873 6.360717 7.164730 7.577308 7.136774 38 H 7.271051 7.890264 8.394284 8.754670 8.444484 39 H 9.246291 9.672945 9.930915 10.292214 10.156012 40 H 8.159501 8.315130 7.938112 7.993689 8.096897 41 H 5.799106 6.123671 5.879468 5.861374 5.785019 42 H 4.303934 5.246192 5.267677 4.263361 2.959867 43 H 4.681605 5.881409 6.294674 5.548312 4.218423 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540011 1.475884 0.000000 26 C 6.093395 4.721548 3.030112 2.508630 1.400381 27 C 7.278538 5.973940 4.411368 3.779826 2.421907 28 C 7.449889 6.309357 5.210815 4.270903 2.795154 29 C 6.489523 5.520478 4.950539 3.764978 2.421746 30 C 5.130021 4.135595 3.768222 2.485830 1.399849 31 C 8.828074 7.727499 6.622265 5.706386 4.230650 32 H 6.306797 7.326949 9.050530 9.462733 10.891034 33 H 5.012077 6.463535 8.798377 8.610867 9.787106 34 H 2.964110 3.082721 4.318828 4.694215 6.024079 35 H 4.879180 5.269225 6.686436 6.235533 6.900037 36 H 1.085153 2.128074 4.478494 3.909083 4.945382 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288635 4.841095 2.739096 2.738034 2.162194 39 H 8.220132 6.866030 5.073354 4.653928 3.404737 40 H 6.950221 6.156215 5.889921 4.632596 3.404626 41 H 4.479542 3.740985 4.033406 2.677372 2.146821 42 H 2.758498 4.154249 6.488568 6.216931 7.366933 43 H 3.075840 4.110072 6.089242 6.142231 7.427018 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920408 13.238155 13.615086 12.733348 11.359454 33 H 11.057750 12.182166 12.177377 11.042217 9.794349 34 H 6.994738 8.256918 8.663529 7.911240 6.583993 35 H 8.078730 8.898745 8.693022 7.617409 6.647295 36 H 6.249349 7.317703 7.317633 6.245736 4.958576 37 H 2.924278 4.254501 5.284137 5.303610 4.303885 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406544 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871012 3.393065 2.145382 1.083350 42 H 8.609842 9.729649 9.773466 8.703652 7.437263 43 H 8.496292 9.720392 9.999852 9.115142 7.800449 31 32 33 34 35 31 C 0.000000 32 H 15.024420 0.000000 33 H 13.466181 4.165298 0.000000 34 H 10.051882 5.513882 6.078200 0.000000 35 H 9.798313 7.985850 7.036800 4.190486 0.000000 36 H 8.635313 6.878203 4.878376 3.973540 5.126617 37 H 6.624222 9.745085 9.776403 5.020595 7.487369 38 H 4.583604 11.783134 11.263381 6.933076 8.520450 39 H 2.674758 14.053471 13.154447 9.060907 9.851808 40 H 2.675944 13.200007 11.229135 8.494884 7.711889 41 H 4.597454 10.727452 8.922362 6.146729 5.894322 42 H 11.080982 5.194392 2.573179 4.780665 6.249041 43 H 11.362390 4.810606 3.530620 4.759374 7.313348 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588345 2.281594 0.000000 39 H 8.308010 4.708998 2.455022 0.000000 40 H 6.575965 6.321252 4.955649 4.301348 0.000000 41 H 4.178289 4.774433 4.294951 4.954973 2.477011 42 H 2.494199 7.495641 8.824408 10.685730 8.980947 43 H 3.216648 6.968727 8.502615 10.573000 9.570465 41 42 43 41 H 0.000000 42 H 6.641657 0.000000 43 H 7.199703 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248763 0.0642521 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8927195630 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8586024392 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000003 0.000002 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1312. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1805 1312. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1312. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1955 1831. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001575 -0.000000333 0.000000128 2 9 -0.000000122 -0.000002245 -0.000000053 3 9 -0.000001350 0.000000986 -0.000000094 4 8 0.000001324 0.000000549 0.000000120 5 1 0.000001519 0.000000622 0.000000110 6 7 0.000000343 0.000001789 0.000000060 7 7 0.000001127 0.000001341 0.000000160 8 7 0.000000461 0.000001690 0.000000063 9 7 -0.000000079 0.000000053 0.000000001 10 7 -0.000001520 -0.000001338 -0.000000060 11 6 0.000001036 0.000001321 0.000000170 12 6 -0.000000086 0.000001944 0.000000150 13 6 0.000000311 0.000001721 0.000000116 14 6 0.000000490 0.000000884 0.000000050 15 6 -0.000000027 0.000000048 -0.000000005 16 6 0.000000031 -0.000000799 -0.000000128 17 6 -0.000000605 -0.000001461 -0.000000160 18 6 -0.000001291 -0.000001165 -0.000000097 19 6 -0.000001719 -0.000000610 -0.000000037 20 6 -0.000001157 0.000000412 -0.000000167 21 6 0.000000053 0.000000607 0.000000044 22 6 0.000000466 0.000000092 0.000000032 23 6 0.000001360 -0.000000657 0.000000052 24 6 0.000000476 -0.000000479 -0.000000013 25 6 0.000000091 -0.000000632 -0.000000044 26 6 0.000000589 -0.000000979 0.000000064 27 6 0.000000232 -0.000000925 0.000000029 28 6 -0.000000787 -0.000000985 0.000000066 29 6 -0.000001363 -0.000000835 0.000000040 30 6 -0.000000852 -0.000000480 -0.000000051 31 6 -0.000000976 -0.000001454 -0.000000596 32 1 0.000001489 0.000001075 0.000000136 33 1 -0.000000663 0.000002326 0.000000063 34 1 0.000000778 -0.000001035 -0.000000017 35 1 -0.000001826 -0.000001846 -0.000000118 36 1 -0.000000485 0.000001032 0.000000031 37 1 0.000001843 -0.000001008 0.000000071 38 1 0.000001337 -0.000001071 0.000000033 39 1 0.000000629 -0.000001395 -0.000000066 40 1 -0.000001970 -0.000000656 -0.000000199 41 1 -0.000001234 -0.000000285 -0.000000118 42 1 -0.000000301 0.000001996 0.000000070 43 1 0.000000853 0.000002188 0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002326 RMS 0.000000921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000404 RMS 0.000000079 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= -1.68D-11 DEPred=-3.65D-11 R= 4.61D-01 Trust test= 4.61D-01 RLast= 8.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-1.63068288D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43834 0.56166 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001477 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 -0.00000 0.00000 0.00000 3.29316 R2 3.24035 -0.00000 0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 -0.00000 -0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 -0.00000 -0.00000 0.00000 -0.00000 2.55232 R5 1.84796 0.00000 -0.00000 0.00000 -0.00000 1.84796 R6 2.60110 0.00000 0.00000 -0.00000 0.00000 2.60110 R7 2.55982 0.00000 -0.00000 0.00000 0.00000 2.55982 R8 2.49879 0.00000 0.00000 -0.00000 0.00000 2.49879 R9 2.55997 -0.00000 -0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 -0.00000 -0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 -0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 0.00000 -0.00000 0.00000 0.00000 2.45932 R14 2.60198 0.00000 0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 0.00000 0.00000 0.00000 0.00000 2.19162 R16 2.04127 0.00000 -0.00000 0.00000 0.00000 2.04127 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 -0.00000 -0.00000 0.00000 -0.00000 2.86814 R19 2.05309 -0.00000 0.00000 -0.00000 0.00000 2.05309 R20 2.06556 0.00000 -0.00000 0.00000 0.00000 2.06556 R21 2.96607 0.00000 -0.00000 -0.00000 -0.00000 2.96606 R22 2.77781 0.00000 0.00000 0.00000 0.00000 2.77782 R23 2.79750 0.00000 0.00000 -0.00000 0.00000 2.79750 R24 2.77886 0.00000 0.00000 -0.00000 0.00000 2.77886 R25 2.99257 -0.00000 -0.00000 0.00000 0.00000 2.99257 R26 2.54414 0.00000 -0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 0.00000 0.00000 -0.00000 0.00000 2.04474 R28 2.73954 0.00000 0.00000 -0.00000 0.00000 2.73954 R29 2.55019 -0.00000 -0.00000 0.00000 -0.00000 2.55019 R30 2.05678 -0.00000 -0.00000 0.00000 -0.00000 2.05678 R31 2.52315 -0.00000 -0.00000 0.00000 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-0.00186 D109 0.00091 0.00000 0.00000 0.00000 0.00000 0.00092 D110 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 0.00000 -0.00000 0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 -0.00000 0.00000 0.00163 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 0.000015 0.000004 NO Predicted change in Energy=-2.906883D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695328 5.257304 7.294699 2 9 0 -1.100826 8.022708 3.891096 3 9 0 3.912790 9.708375 3.997454 4 8 0 3.114898 5.640129 4.848019 5 1 0 3.295255 5.419606 3.912536 6 7 0 5.250490 7.453926 0.932533 7 7 0 4.383818 6.031061 2.448307 8 7 0 4.972026 7.081494 3.069400 9 7 0 2.056600 7.510307 8.469259 10 7 0 -0.504658 9.396288 15.391852 11 6 0 4.574679 6.304202 1.169904 12 6 0 5.477668 7.916536 2.150261 13 6 0 4.954541 7.172622 4.519292 14 6 0 3.552136 6.930090 5.046559 15 6 0 2.440565 8.033170 4.940794 16 6 0 1.079874 7.561389 4.598081 17 6 0 0.133639 8.438843 4.214355 18 6 0 0.374084 9.858639 4.381718 19 6 0 1.662519 10.257984 4.341462 20 6 0 2.679090 9.399451 4.452148 21 6 0 3.098872 7.552764 6.298597 22 6 0 2.318472 6.883469 7.359221 23 6 0 1.041611 5.476930 8.864626 24 6 0 1.332587 6.725907 9.338968 25 6 0 0.939178 7.282746 10.647935 26 6 0 0.403091 6.470682 11.655025 27 6 0 0.027916 7.009344 12.875149 28 6 0 0.191191 8.379810 13.107580 29 6 0 0.732380 9.200527 12.112246 30 6 0 1.102043 8.651025 10.894641 31 6 0 -0.193648 8.942256 14.370989 32 1 0 4.213538 5.649998 0.389897 33 1 0 5.989147 8.831473 2.408592 34 1 0 0.850598 6.506710 4.674717 35 1 0 -0.454797 10.488611 4.699059 36 1 0 3.738323 8.328384 6.707344 37 1 0 0.478328 4.686870 9.339046 38 1 0 0.285253 5.404485 11.496227 39 1 0 -0.384977 6.373622 13.649991 40 1 0 0.859437 10.261569 12.294670 41 1 0 1.521736 9.280154 10.118947 42 1 0 5.338649 8.148591 4.802703 43 1 0 5.601556 6.395946 4.935102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201005 0.000000 3 F 5.966657 5.290476 0.000000 4 O 2.854466 4.936063 4.232105 0.000000 5 H 3.745014 5.109024 4.333832 0.977900 0.000000 6 N 7.611930 7.029639 4.033079 4.814732 4.103879 7 N 5.595909 6.010792 4.018005 2.742555 1.924270 8 N 5.649563 6.200048 2.980565 2.947870 2.506852 9 N 2.566347 5.584932 5.317328 4.210812 5.164205 10 N 9.356015 11.597824 12.224711 11.763601 12.729023 11 C 6.848341 6.524531 4.474542 4.012541 3.153010 12 C 6.916853 6.805759 3.011918 4.247659 3.755423 13 C 4.689755 6.146930 2.790628 2.416792 2.488865 14 C 3.361560 4.917212 2.991582 1.376442 1.906189 15 C 3.715061 3.693701 2.421497 2.487966 2.935732 16 C 3.599909 2.338396 3.604957 2.809810 3.156758 17 C 4.695698 1.342226 3.992586 4.137902 4.382089 18 C 5.603876 2.405559 3.562678 5.052259 5.334639 19 C 5.807709 3.582648 2.341822 4.867297 5.124422 20 C 5.119108 4.061769 1.350629 3.805147 4.063250 21 C 2.869023 4.863576 3.256436 2.400543 3.206590 22 C 1.742666 5.001735 4.671554 2.913130 3.869966 23 C 1.714717 5.983897 7.059615 4.523083 5.441084 24 C 2.543111 6.105940 6.639604 4.952188 5.916473 25 C 3.989784 7.096762 7.678212 6.408664 7.374821 26 C 4.706869 8.059104 9.024358 7.374215 8.331597 27 C 6.082050 9.111212 10.059348 8.708560 9.671153 28 C 6.767722 9.313453 9.930245 9.180101 10.146272 29 C 6.299606 8.505011 8.730565 8.433375 9.386103 30 C 4.982863 7.368654 7.522598 7.048313 8.000127 31 C 8.198841 10.559200 11.183023 10.608368 11.574141 32 H 7.360155 6.791952 5.438322 4.591510 3.647645 33 H 7.421968 7.288322 2.757661 4.939311 4.599972 34 H 3.023059 2.592367 4.481782 2.430648 2.781917 35 H 6.223098 2.674105 4.491863 6.022681 6.354236 36 H 3.735016 5.607322 3.046033 3.327530 4.058109 37 H 2.446598 6.580403 8.095903 5.294292 6.157840 38 H 4.434277 8.161760 9.376252 7.229183 8.159210 39 H 6.779644 9.923102 11.079840 9.500623 10.453338 40 H 7.123279 8.914886 8.858487 9.049719 9.981883 41 H 4.918317 6.873509 6.585832 6.600805 7.521219 42 H 5.276682 6.504899 2.261510 3.352536 3.523523 43 H 4.703490 6.975545 3.834488 2.600444 2.705163 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185740 6.622385 6.151590 0.000000 10 N 15.683316 14.239288 13.681928 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815113 15.415073 12 C 1.322300 2.200080 1.340816 7.197115 14.605397 13 C 3.609925 2.432666 1.452858 4.910635 12.367704 14 C 4.481520 2.872431 2.438886 3.779968 11.382654 15 C 4.929235 3.741278 3.288783 3.587601 10.943356 16 C 5.553542 4.228414 4.209039 3.992821 11.062689 17 C 6.158131 5.194263 5.153960 4.760689 11.236572 18 C 6.438855 5.870809 5.529536 5.005348 11.054819 19 C 5.688328 5.371813 4.760363 4.974307 11.293817 20 C 4.773349 4.274053 3.541535 4.482581 11.393567 21 C 5.782203 4.334905 3.762780 2.408299 9.953456 22 C 7.086923 5.395307 5.048081 1.301417 8.877357 23 C 9.194633 7.255795 7.183831 2.306760 7.768977 24 C 9.303125 7.567961 7.258060 1.376907 6.866135 25 C 10.630416 8.981435 8.587115 2.459074 5.390405 26 C 11.808298 10.040076 9.744804 3.736847 4.831879 27 C 13.042202 11.342397 10.981900 4.876310 3.509264 28 C 13.216865 11.692512 11.194063 5.074427 2.595252 29 C 12.184003 10.806028 10.209699 4.228683 3.510613 30 C 10.857544 9.432647 8.869870 2.845153 4.833406 31 C 14.575523 13.098802 12.564734 6.476459 1.159756 32 H 2.150321 2.100299 3.131170 8.566751 16.166469 33 H 2.149884 3.228152 2.129233 7.344528 14.527682 34 H 5.853222 4.203188 4.460223 4.106117 11.182279 35 H 7.479728 6.953260 6.611704 5.421421 10.748557 36 H 6.033222 4.881983 4.038736 2.569393 9.724401 37 H 10.054829 8.033803 8.076880 3.349518 7.731839 38 H 11.850967 9.952673 9.787216 4.090806 5.633324 39 H 13.952035 12.179347 11.880549 5.838950 3.490690 40 H 12.500495 11.281371 10.589233 4.861729 3.493136 41 H 10.081117 8.808339 8.150749 2.477884 5.650069 42 H 3.933008 3.307388 2.068199 4.962145 12.158579 43 H 4.154892 2.792880 2.084976 5.128233 12.475236 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057805 3.615147 1.517752 0.000000 15 C 4.665124 4.126096 2.690405 1.569574 0.000000 16 C 5.054363 5.045646 3.894919 2.590705 1.480375 17 C 5.792082 5.752559 4.993736 3.828188 2.452385 18 C 6.371402 5.898960 5.311704 4.372463 2.813405 19 C 5.845669 4.983884 4.515362 3.891362 2.431944 20 C 4.893562 3.915324 3.184486 2.685755 1.470508 21 C 5.480913 4.795800 2.598835 1.469957 1.583599 22 C 6.613144 6.179079 3.885572 2.621547 2.680580 23 C 8.507391 8.409101 6.088376 4.795003 4.887524 24 C 8.799012 8.383126 6.045444 4.836617 4.720221 25 C 10.198406 9.654535 7.327724 6.190907 5.948845 26 C 11.285727 10.871172 8.492769 7.334806 7.188433 27 C 12.577085 12.064246 9.701477 8.585642 8.356022 28 C 12.885310 12.174740 9.894721 8.853118 8.477985 29 C 11.953527 11.108895 8.921435 7.939134 7.463936 30 C 10.589490 9.805598 7.594241 6.569981 6.133652 31 C 14.281629 13.511556 11.255728 10.248157 9.833316 32 H 1.080193 3.135937 4.463113 4.874483 5.434483 33 H 3.149947 1.079563 2.877021 4.063637 4.431903 34 H 5.117959 5.456214 4.160523 2.759679 2.220106 35 H 7.433696 6.950257 6.347364 5.370227 3.804044 36 H 5.954834 4.895095 2.757271 2.179013 2.211793 37 H 9.280665 9.332887 7.031748 5.736356 5.864531 38 H 11.217915 10.982653 8.579405 7.389061 7.384380 39 H 13.429653 12.999807 10.607475 9.477846 9.305262 40 H 12.378376 11.390183 9.314933 8.419293 7.845077 41 H 9.912726 9.000490 6.897970 5.947643 5.404858 42 H 4.145196 2.666201 1.086451 2.176198 2.903666 43 H 3.903794 3.175356 1.093047 2.120814 3.559830 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412946 1.449704 0.000000 19 C 2.770731 2.379686 1.349504 0.000000 20 C 2.440749 2.731050 2.351354 1.335195 0.000000 21 C 2.639731 3.731194 4.051660 3.634790 2.644965 22 C 3.101225 4.133142 4.636572 4.574330 3.861513 23 C 4.748668 5.587698 6.304081 6.610826 6.126783 24 C 4.820571 5.534734 5.941975 6.128580 5.730787 25 C 6.057902 6.586077 6.798532 7.010483 6.774622 26 C 7.172736 7.701288 8.023721 8.331748 8.101808 27 C 8.361892 8.778611 8.965305 9.276283 9.148130 28 C 8.594832 8.893607 8.852178 9.084997 9.063432 29 C 7.698714 7.957093 7.766760 7.897371 7.906096 30 C 6.390186 6.753448 6.663815 6.770570 6.674799 31 C 9.951804 10.174368 10.047270 10.284353 10.336589 32 H 5.584092 6.248977 6.956198 6.584535 5.737143 33 H 5.523399 6.140188 6.039637 4.948800 3.931310 34 H 1.082030 2.111659 3.398285 3.852575 3.429412 35 H 3.306665 2.186948 1.088400 2.159651 3.326932 36 H 3.479170 4.384170 4.366729 3.691845 2.712023 37 H 5.576869 6.360706 7.164717 7.577299 7.136774 38 H 7.271044 7.890246 8.394261 8.754655 8.444481 39 H 9.246278 9.672917 9.930882 10.292192 10.156006 40 H 8.159476 8.315083 7.938056 7.993652 8.096884 41 H 5.799082 6.123628 5.879417 5.861340 5.785007 42 H 4.303933 5.246192 5.267674 4.263357 2.959864 43 H 4.681607 5.881413 6.294675 5.548311 4.218423 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367337 0.000000 25 C 4.863531 3.588525 2.540011 1.475884 0.000000 26 C 6.093395 4.721547 3.030112 2.508630 1.400381 27 C 7.278538 5.973939 4.411368 3.779826 2.421907 28 C 7.449890 6.309357 5.210814 4.270903 2.795154 29 C 6.489524 5.520479 4.950539 3.764978 2.421746 30 C 5.130022 4.135595 3.768222 2.485830 1.399849 31 C 8.828074 7.727499 6.622265 5.706385 4.230650 32 H 6.306801 7.326951 9.050531 9.462734 10.891035 33 H 5.012078 6.463537 8.798378 8.610870 9.787110 34 H 2.964111 3.082720 4.318827 4.694209 6.024069 35 H 4.879168 5.269205 6.686414 6.235498 6.899990 36 H 1.085153 2.128074 4.478494 3.909084 4.945384 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288634 4.841094 2.739097 2.738034 2.162194 39 H 8.220132 6.866029 5.073354 4.653928 3.404737 40 H 6.950222 6.156216 5.889920 4.632596 3.404626 41 H 4.479543 3.740985 4.033405 2.677372 2.146821 42 H 2.758497 4.154249 6.488569 6.216933 7.366937 43 H 3.075837 4.110070 6.089240 6.142231 7.427021 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721374 32 H 11.920409 13.238156 13.615087 12.733349 11.359455 33 H 11.057752 12.182170 12.177382 11.042224 9.794354 34 H 6.994731 8.256908 8.663515 7.911224 6.583978 35 H 8.078687 8.898695 8.692961 7.617342 6.647234 36 H 6.249350 7.317705 7.317636 6.245742 4.958581 37 H 2.924278 4.254501 5.284136 5.303609 4.303884 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609845 9.729653 9.773472 8.703660 7.437269 43 H 8.496293 9.720394 9.999857 9.115149 7.800455 31 32 33 34 35 31 C 0.000000 32 H 15.024420 0.000000 33 H 13.466187 4.165298 0.000000 34 H 10.051867 5.513892 6.078202 0.000000 35 H 9.798248 7.985887 7.036814 4.190487 0.000000 36 H 8.635317 6.878206 4.878379 3.973540 5.126602 37 H 6.624221 9.745085 9.776403 5.020594 7.487349 38 H 4.583604 11.783135 11.263382 6.933074 8.520417 39 H 2.674757 14.053472 13.154449 9.060899 9.851761 40 H 2.675944 13.200008 11.229142 8.494865 7.711814 41 H 4.597454 10.727453 8.922368 6.146711 5.894254 42 H 11.080989 5.194392 2.573178 4.780665 6.249036 43 H 11.362396 4.810605 3.530619 4.759377 7.313345 36 37 38 39 40 36 H 0.000000 37 H 5.551039 0.000000 38 H 6.588344 2.281596 0.000000 39 H 8.308010 4.708999 2.455022 0.000000 40 H 6.575971 6.321251 4.955649 4.301348 0.000000 41 H 4.178296 4.774432 4.294951 4.954973 2.477011 42 H 2.494198 7.495641 8.824409 10.685734 8.980957 43 H 3.216643 6.968725 8.502613 10.573001 9.570474 41 42 43 41 H 0.000000 42 H 6.641665 0.000000 43 H 7.199711 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248766 0.0642522 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8929745800 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8588574529 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000000 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2668. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1805 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2668. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1805 1312. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 4 cycles NFock= 4 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 0.000001511 -0.000000277 0.000000065 2 9 -0.000000285 -0.000002302 -0.000000166 3 9 -0.000001300 0.000001051 0.000000016 4 8 0.000001371 0.000000552 0.000000103 5 1 0.000001510 0.000000606 0.000000115 6 7 0.000000283 0.000001812 0.000000094 7 7 0.000001189 0.000001279 0.000000146 8 7 0.000000454 0.000001677 0.000000057 9 7 0.000000023 -0.000000067 -0.000000044 10 7 -0.000001452 -0.000001414 -0.000000159 11 6 0.000001016 0.000001338 0.000000156 12 6 -0.000000060 0.000001973 0.000000120 13 6 0.000000369 0.000001735 0.000000104 14 6 0.000000481 0.000000861 0.000000135 15 6 -0.000000348 0.000000111 0.000000003 16 6 0.000000099 -0.000000802 -0.000000009 17 6 -0.000000267 -0.000001500 -0.000000065 18 6 -0.000001462 -0.000001309 -0.000000204 19 6 -0.000001664 -0.000000375 -0.000000151 20 6 -0.000001085 0.000000126 -0.000000043 21 6 0.000000050 0.000000621 0.000000032 22 6 0.000000444 0.000000166 0.000000062 23 6 0.000001298 -0.000000664 0.000000055 24 6 0.000000526 -0.000000401 0.000000006 25 6 0.000000062 -0.000000662 -0.000000025 26 6 0.000000561 -0.000000965 -0.000000013 27 6 0.000000177 -0.000001184 -0.000000065 28 6 -0.000000719 -0.000001031 -0.000000076 29 6 -0.000001195 -0.000000719 -0.000000129 30 6 -0.000000817 -0.000000522 -0.000000081 31 6 -0.000001141 -0.000001214 -0.000000113 32 1 0.000001491 0.000001077 0.000000143 33 1 -0.000000678 0.000002326 0.000000061 34 1 0.000000789 -0.000000910 0.000000017 35 1 -0.000001853 -0.000001799 -0.000000234 36 1 -0.000000488 0.000001005 0.000000010 37 1 0.000001824 -0.000001015 0.000000077 38 1 0.000001282 -0.000001043 0.000000026 39 1 0.000000573 -0.000001399 -0.000000030 40 1 -0.000001913 -0.000000631 -0.000000148 41 1 -0.000001204 -0.000000294 -0.000000085 42 1 -0.000000301 0.000002001 0.000000079 43 1 0.000000849 0.000002181 0.000000156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002326 RMS 0.000000915 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 0.000000037 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= -3.64D-12 DEPred=-2.91D-11 R= 1.25D-01 Trust test= 1.25D-01 RLast= 4.85D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-3.99492419D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65633 0.34367 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000584 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 -0.00000 0.00000 -0.00000 3.29316 R2 3.24034 0.00000 0.00000 0.00000 0.00000 3.24035 R3 2.53644 0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 -0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 0.00000 0.00000 -0.00000 0.00000 1.84796 R6 2.60110 0.00000 -0.00000 0.00000 0.00000 2.60110 R7 2.55982 0.00000 -0.00000 0.00000 0.00000 2.55982 R8 2.49879 -0.00000 -0.00000 0.00000 0.00000 2.49879 R9 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 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-0.00000 -0.00000 0.00000 -0.00000 0.00092 D110 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D111 -3.13895 -0.00000 -0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 -0.00000 0.00000 0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.894661D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695322 5.257305 7.294698 2 9 0 -1.100824 8.022701 3.891080 3 9 0 3.912791 9.708375 3.997459 4 8 0 3.114897 5.640129 4.848021 5 1 0 3.295253 5.419607 3.912537 6 7 0 5.250494 7.453929 0.932537 7 7 0 4.383816 6.031065 2.448308 8 7 0 4.972025 7.081496 3.069403 9 7 0 2.056597 7.510308 8.469259 10 7 0 -0.504647 9.396286 15.391858 11 6 0 4.574679 6.304207 1.169905 12 6 0 5.477671 7.916537 2.150265 13 6 0 4.954541 7.172622 4.519295 14 6 0 3.552135 6.930090 5.046561 15 6 0 2.440563 8.033169 4.940793 16 6 0 1.079874 7.561387 4.598076 17 6 0 0.133640 8.438839 4.214343 18 6 0 0.374083 9.858635 4.381703 19 6 0 1.662518 10.257982 4.341452 20 6 0 2.679088 9.399450 4.452146 21 6 0 3.098868 7.552765 6.298597 22 6 0 2.318467 6.883471 7.359221 23 6 0 1.041606 5.476931 8.864626 24 6 0 1.332583 6.725908 9.338969 25 6 0 0.939177 7.282747 10.647937 26 6 0 0.403090 6.470683 11.655027 27 6 0 0.027918 7.009343 12.875152 28 6 0 0.191196 8.379809 13.107584 29 6 0 0.732384 9.200526 12.112250 30 6 0 1.102045 8.651025 10.894644 31 6 0 -0.193640 8.942254 14.370995 32 1 0 4.213537 5.650005 0.389897 33 1 0 5.989153 8.831473 2.408598 34 1 0 0.850598 6.506708 4.674715 35 1 0 -0.454800 10.488607 4.699038 36 1 0 3.738318 8.328385 6.707345 37 1 0 0.478323 4.686872 9.339047 38 1 0 0.285251 5.404486 11.496228 39 1 0 -0.384974 6.373621 13.649994 40 1 0 0.859443 10.261568 12.294675 41 1 0 1.521737 9.280154 10.118950 42 1 0 5.338648 8.148590 4.802708 43 1 0 5.601554 6.395945 4.935105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201006 0.000000 3 F 5.966655 5.290477 0.000000 4 O 2.854467 4.936060 4.232105 0.000000 5 H 3.745014 5.109016 4.333832 0.977900 0.000000 6 N 7.611932 7.029631 4.033079 4.814734 4.103881 7 N 5.595910 6.010780 4.018002 2.742555 1.924271 8 N 5.649564 6.200042 2.980564 2.947871 2.506854 9 N 2.566346 5.584942 5.317325 4.210812 5.164205 10 N 9.356015 11.597848 12.224708 11.763602 12.729023 11 C 6.848342 6.524519 4.474541 4.012542 3.153011 12 C 6.916855 6.805755 3.011919 4.247661 3.755425 13 C 4.689756 6.146928 2.790626 2.416792 2.488866 14 C 3.361560 4.917211 2.991581 1.376442 1.906189 15 C 3.715060 3.693701 2.421497 2.487966 2.935730 16 C 3.599908 2.338396 3.604958 2.809809 3.156753 17 C 4.695700 1.342226 3.992586 4.137901 4.382083 18 C 5.603878 2.405559 3.562678 5.052258 5.334634 19 C 5.807711 3.582648 2.341822 4.867297 5.124418 20 C 5.119107 4.061769 1.350629 3.805146 4.063248 21 C 2.869023 4.863578 3.256434 2.400543 3.206589 22 C 1.742666 5.001740 4.671552 2.913130 3.869966 23 C 1.714717 5.983905 7.059613 4.523084 5.441084 24 C 2.543111 6.105951 6.639601 4.952188 5.916473 25 C 3.989784 7.096777 7.678210 6.408664 7.374821 26 C 4.706869 8.059119 9.024356 7.374215 8.331597 27 C 6.082050 9.111230 10.059346 8.708560 9.671153 28 C 6.767722 9.313473 9.930243 9.180101 10.146272 29 C 6.299606 8.505031 8.730563 8.433375 9.386103 30 C 4.982863 7.368672 7.522596 7.048313 8.000128 31 C 8.198841 10.559222 11.183021 10.608368 11.574141 32 H 7.360156 6.791936 5.438320 4.591511 3.647646 33 H 7.421970 7.288321 2.757665 4.939312 4.599974 34 H 3.023058 2.592367 4.481783 2.430647 2.781913 35 H 6.223102 2.674104 4.491863 6.022680 6.354230 36 H 3.735016 5.607324 3.046029 3.327530 4.058109 37 H 2.446598 6.580411 8.095901 5.294293 6.157840 38 H 4.434277 8.161773 9.376249 7.229183 8.159210 39 H 6.779644 9.923120 11.079837 9.500623 10.453338 40 H 7.123279 8.914908 8.858484 9.049719 9.981883 41 H 4.918317 6.873527 6.585830 6.600805 7.521219 42 H 5.276682 6.504899 2.261509 3.352536 3.523524 43 H 4.703492 6.975542 3.834486 2.600443 2.705163 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185740 6.622384 6.151589 0.000000 10 N 15.683315 14.239287 13.681926 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815113 15.415072 12 C 1.322301 2.200080 1.340816 7.197115 14.605396 13 C 3.609925 2.432666 1.452858 4.910634 12.367702 14 C 4.481520 2.872430 2.438886 3.779968 11.382653 15 C 4.929234 3.741274 3.288781 3.587602 10.943359 16 C 5.553539 4.228407 4.209036 3.992825 11.062698 17 C 6.158124 5.194252 5.153954 4.760698 11.236590 18 C 6.438846 5.870798 5.529531 5.005358 11.054839 19 C 5.688320 5.371804 4.760359 4.974313 11.293830 20 C 4.773345 4.274047 3.541532 4.482583 11.393572 21 C 5.782203 4.334904 3.762779 2.408299 9.953456 22 C 7.086923 5.395307 5.048081 1.301417 8.877357 23 C 9.194634 7.255796 7.183831 2.306760 7.768977 24 C 9.303125 7.567961 7.258060 1.376907 6.866135 25 C 10.630417 8.981434 8.587115 2.459074 5.390405 26 C 11.808298 10.040076 9.744804 3.736847 4.831878 27 C 13.042202 11.342397 10.981899 4.876310 3.509263 28 C 13.216865 11.692511 11.194061 5.074427 2.595252 29 C 12.184002 10.806027 10.209698 4.228683 3.510612 30 C 10.857544 9.432646 8.869869 2.845153 4.833405 31 C 14.575523 13.098801 12.564732 6.476459 1.159756 32 H 2.150321 2.100299 3.131170 8.566750 16.166469 33 H 2.149884 3.228152 2.129233 7.344528 14.527681 34 H 5.853222 4.203184 4.460221 4.106119 11.182285 35 H 7.479718 6.953249 6.611698 5.421434 10.748584 36 H 6.033221 4.881981 4.038736 2.569393 9.724399 37 H 10.054831 8.033804 8.076881 3.349518 7.731839 38 H 11.850968 9.952673 9.787216 4.090806 5.633324 39 H 13.952035 12.179346 11.880548 5.838950 3.490690 40 H 12.500494 11.281370 10.589232 4.861729 3.493136 41 H 10.081117 8.808338 8.150748 2.477884 5.650069 42 H 3.933008 3.307388 2.068199 4.962143 12.158576 43 H 4.154891 2.792881 2.084976 5.128233 12.475233 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480927 2.537593 0.000000 14 C 4.057805 3.615148 1.517752 0.000000 15 C 4.665121 4.126097 2.690406 1.569574 0.000000 16 C 5.054357 5.045645 3.894918 2.590705 1.480375 17 C 5.792071 5.752555 4.993735 3.828188 2.452385 18 C 6.371390 5.898955 5.311703 4.372463 2.813405 19 C 5.845659 4.983880 4.515361 3.891362 2.431945 20 C 4.893557 3.915323 3.184486 2.685755 1.470508 21 C 5.480912 4.795800 2.598836 1.469956 1.583599 22 C 6.613144 6.179080 3.885573 2.621547 2.680580 23 C 8.507392 8.409102 6.088377 4.795003 4.887525 24 C 8.799012 8.383127 6.045443 4.836617 4.720222 25 C 10.198406 9.654535 7.327723 6.190907 5.948847 26 C 11.285728 10.871172 8.492767 7.334805 7.188435 27 C 12.577085 12.064245 9.701475 8.585641 8.356024 28 C 12.885310 12.174739 9.894719 8.853118 8.477988 29 C 11.953527 11.108894 8.921433 7.939134 7.463939 30 C 10.589490 9.805598 7.594240 6.569980 6.133655 31 C 14.281629 13.511554 11.255725 10.248156 9.833319 32 H 1.080193 3.135937 4.463113 4.874483 5.434479 33 H 3.149947 1.079563 2.877021 4.063639 4.431906 34 H 5.117957 5.456215 4.160522 2.759678 2.220106 35 H 7.433683 6.950252 6.347364 5.370228 3.804044 36 H 5.954833 4.895094 2.757272 2.179013 2.211792 37 H 9.280667 9.332888 7.031748 5.736356 5.864531 38 H 11.217916 10.982653 8.579404 7.389060 7.384381 39 H 13.429653 12.999806 10.607473 9.477845 9.305264 40 H 12.378376 11.390182 9.314931 8.419293 7.845080 41 H 9.912725 9.000489 6.897968 5.947643 5.404861 42 H 4.145196 2.666201 1.086451 2.176198 2.903668 43 H 3.903795 3.175355 1.093047 2.120814 3.559831 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770731 2.379686 1.349504 0.000000 20 C 2.440749 2.731050 2.351354 1.335195 0.000000 21 C 2.639732 3.731196 4.051663 3.634792 2.644965 22 C 3.101227 4.133147 4.636577 4.574333 3.861513 23 C 4.748670 5.587704 6.304087 6.610830 6.126784 24 C 4.820576 5.534743 5.941985 6.128586 5.730788 25 C 6.057908 6.586089 6.798545 7.010491 6.774625 26 C 7.172742 7.701300 8.023734 8.331757 8.101811 27 C 8.361899 8.778625 8.965321 9.276293 9.148134 28 C 8.594840 8.893623 8.852196 9.085008 9.063436 29 C 7.698723 7.957110 7.766778 7.897383 7.906100 30 C 6.390193 6.753462 6.663832 6.770581 6.674802 31 C 9.951812 10.174385 10.047289 10.284366 10.336593 32 H 5.584084 6.248963 6.956183 6.584523 5.737137 33 H 5.523401 6.140188 6.039637 4.948800 3.931312 34 H 1.082030 2.111659 3.398285 3.852575 3.429413 35 H 3.306665 2.186947 1.088400 2.159651 3.326932 36 H 3.479171 4.384172 4.366733 3.691848 2.712023 37 H 5.576872 6.360711 7.164723 7.577303 7.136775 38 H 7.271049 7.890256 8.394272 8.754662 8.444483 39 H 9.246285 9.672931 9.930897 10.292202 10.156009 40 H 8.159485 8.315100 7.938077 7.993666 8.096889 41 H 5.799090 6.123643 5.879435 5.861351 5.785011 42 H 4.303933 5.246192 5.267676 4.263358 2.959865 43 H 4.681606 5.881411 6.294674 5.548311 4.218423 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367337 0.000000 25 C 4.863531 3.588525 2.540011 1.475884 0.000000 26 C 6.093395 4.721547 3.030112 2.508630 1.400381 27 C 7.278538 5.973939 4.411368 3.779826 2.421907 28 C 7.449889 6.309357 5.210814 4.270903 2.795154 29 C 6.489524 5.520479 4.950539 3.764978 2.421746 30 C 5.130022 4.135595 3.768222 2.485830 1.399849 31 C 8.828074 7.727499 6.622265 5.706385 4.230650 32 H 6.306800 7.326951 9.050532 9.462734 10.891035 33 H 5.012079 6.463538 8.798379 8.610870 9.787109 34 H 2.964110 3.082720 4.318828 4.694211 6.024073 35 H 4.879172 5.269212 6.686423 6.235511 6.900008 36 H 1.085153 2.128074 4.478494 3.909084 4.945383 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288634 4.841094 2.739097 2.738034 2.162194 39 H 8.220132 6.866029 5.073354 4.653928 3.404737 40 H 6.950222 6.156216 5.889920 4.632596 3.404626 41 H 4.479543 3.740986 4.033405 2.677372 2.146821 42 H 2.758498 4.154249 6.488568 6.216932 7.366935 43 H 3.075838 4.110071 6.089241 6.142231 7.427020 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454822 3.721374 32 H 11.920410 13.238157 13.615087 12.733349 11.359455 33 H 11.057752 12.182169 12.177380 11.042223 9.794354 34 H 6.994735 8.256913 8.663521 7.911230 6.583983 35 H 8.078705 8.898715 8.692984 7.617366 6.647255 36 H 6.249349 7.317704 7.317635 6.245740 4.958580 37 H 2.924278 4.254501 5.284136 5.303609 4.303884 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609843 9.729651 9.773469 8.703657 7.437267 43 H 8.496292 9.720393 9.999855 9.115147 7.800454 31 32 33 34 35 31 C 0.000000 32 H 15.024420 0.000000 33 H 13.466185 4.165298 0.000000 34 H 10.051873 5.513888 6.078204 0.000000 35 H 9.798273 7.985871 7.036813 4.190486 0.000000 36 H 8.635315 6.878205 4.878379 3.973540 5.126607 37 H 6.624221 9.745087 9.776404 5.020595 7.487358 38 H 4.583604 11.783136 11.263382 6.933077 8.520432 39 H 2.674757 14.053472 13.154448 9.060904 9.851781 40 H 2.675944 13.200007 11.229141 8.494871 7.711840 41 H 4.597454 10.727453 8.922368 6.146716 5.894277 42 H 11.080985 5.194391 2.573178 4.780665 6.249038 43 H 11.362393 4.810606 3.530618 4.759376 7.313346 36 37 38 39 40 36 H 0.000000 37 H 5.551039 0.000000 38 H 6.588343 2.281595 0.000000 39 H 8.308009 4.708999 2.455022 0.000000 40 H 6.575970 6.321251 4.955649 4.301348 0.000000 41 H 4.178295 4.774432 4.294951 4.954973 2.477011 42 H 2.494198 7.495640 8.824407 10.685731 8.980954 43 H 3.216645 6.968725 8.502612 10.572999 9.570472 41 42 43 41 H 0.000000 42 H 6.641663 0.000000 43 H 7.199710 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248765 0.0642522 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8928449687 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8587278424 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000001 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2466. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1224 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2466. Iteration 1 A^-1*A deviation from orthogonality is 1.50D-15 for 2515 1386. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001546 -0.000000271 0.000000052 2 9 -0.000000344 -0.000002297 -0.000000149 3 9 -0.000001305 0.000001040 -0.000000067 4 8 0.000001366 0.000000524 0.000000111 5 1 0.000001534 0.000000635 0.000000158 6 7 0.000000246 0.000001834 0.000000162 7 7 0.000001214 0.000001188 0.000000132 8 7 0.000000506 0.000001725 0.000000096 9 7 0.000000035 -0.000000075 -0.000000064 10 7 -0.000001493 -0.000001399 -0.000000183 11 6 0.000001059 0.000001335 0.000000138 12 6 -0.000000119 0.000002006 0.000000035 13 6 0.000000374 0.000001735 0.000000109 14 6 0.000000419 0.000000834 0.000000056 15 6 -0.000000360 0.000000083 -0.000000113 16 6 0.000000128 -0.000000795 -0.000000040 17 6 -0.000000218 -0.000001568 0.000000018 18 6 -0.000001495 -0.000001293 -0.000000129 19 6 -0.000001644 -0.000000248 -0.000000146 20 6 -0.000001066 0.000000061 0.000000004 21 6 0.000000007 0.000000590 0.000000065 22 6 0.000000462 0.000000166 0.000000088 23 6 0.000001325 -0.000000691 0.000000055 24 6 0.000000517 -0.000000367 -0.000000001 25 6 0.000000090 -0.000000659 -0.000000013 26 6 0.000000586 -0.000000968 -0.000000010 27 6 0.000000185 -0.000001162 -0.000000055 28 6 -0.000000727 -0.000001029 -0.000000095 29 6 -0.000001230 -0.000000725 -0.000000126 30 6 -0.000000814 -0.000000526 -0.000000078 31 6 -0.000001123 -0.000001230 -0.000000096 32 1 0.000001493 0.000001073 0.000000149 33 1 -0.000000702 0.000002324 0.000000067 34 1 0.000000800 -0.000000868 -0.000000018 35 1 -0.000001850 -0.000001804 -0.000000201 36 1 -0.000000495 0.000001026 0.000000011 37 1 0.000001821 -0.000001020 0.000000077 38 1 0.000001291 -0.000001045 0.000000031 39 1 0.000000570 -0.000001398 -0.000000030 40 1 -0.000001936 -0.000000631 -0.000000155 41 1 -0.000001211 -0.000000294 -0.000000092 42 1 -0.000000295 0.000002013 0.000000077 43 1 0.000000855 0.000002170 0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002324 RMS 0.000000918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000042 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= -1.32D-11 DEPred=-4.89D-12 R= 2.69D+00 Trust test= 2.69D+00 RLast= 1.97D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-3.63345210D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99651186D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 0.00000 -0.00000 -0.00000 3.29316 R2 3.24035 0.00000 0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 -0.00000 0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 0.00000 0.00000 0.00000 0.00000 2.55982 R8 2.49879 -0.00000 0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 -0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 -0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 -0.00000 0.00000 0.00000 0.00000 2.04127 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 0.00000 0.00000 0.00000 0.00000 2.86814 R19 2.05309 0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R21 2.96607 0.00000 0.00000 -0.00000 -0.00000 2.96606 R22 2.77782 0.00000 0.00000 0.00000 0.00000 2.77782 R23 2.79750 -0.00000 0.00000 0.00000 0.00000 2.79750 R24 2.77886 -0.00000 0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 -0.00000 0.00000 0.00000 0.00000 2.99257 R26 2.54414 -0.00000 0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 -0.00000 0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R29 2.55019 0.00000 0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R31 2.52315 0.00000 0.00000 0.00000 0.00000 2.52315 R32 2.79137 -0.00000 0.00000 -0.00000 -0.00000 2.79137 R33 2.05064 -0.00000 0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R36 2.78902 0.00000 0.00000 0.00000 0.00000 2.78902 R37 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R38 2.64533 0.00000 0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R42 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R43 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R44 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R47 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.55370 -0.00000 0.00000 -0.00000 -0.00000 1.55370 A2 1.86579 -0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79392 0.00000 0.00000 0.00000 0.00000 1.79392 A4 1.79324 -0.00000 0.00000 -0.00000 -0.00000 1.79324 A5 1.90961 0.00000 0.00000 -0.00000 -0.00000 1.90961 A6 2.09550 -0.00000 0.00000 -0.00000 -0.00000 2.09550 A7 2.27783 0.00000 0.00000 0.00000 0.00000 2.27783 A8 1.94999 0.00000 0.00000 -0.00000 -0.00000 1.94999 A9 2.00108 0.00000 0.00000 0.00000 0.00000 2.00108 A10 2.15832 0.00000 0.00000 -0.00000 -0.00000 2.15832 A11 2.12379 -0.00000 0.00000 -0.00000 -0.00000 2.12379 A12 1.92690 0.00000 0.00000 0.00000 0.00000 1.92690 A13 2.21214 0.00000 0.00000 -0.00000 -0.00000 2.21214 A14 2.14415 -0.00000 0.00000 0.00000 0.00000 2.14415 A15 1.92601 -0.00000 0.00000 0.00000 0.00000 1.92601 A16 1.88853 0.00000 0.00000 0.00000 0.00000 1.88853 A17 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A18 1.96016 -0.00000 0.00000 -0.00000 -0.00000 1.96016 A19 1.87680 0.00000 0.00000 0.00000 0.00000 1.87680 A20 1.90688 -0.00000 0.00000 -0.00000 -0.00000 1.90688 A21 1.97487 0.00000 0.00000 0.00000 0.00000 1.97487 A22 2.00860 0.00000 0.00000 0.00000 0.00000 2.00860 A23 2.00633 -0.00000 0.00000 -0.00000 -0.00000 2.00633 A24 2.11608 -0.00000 0.00000 -0.00000 -0.00000 2.11608 A25 2.10962 0.00000 0.00000 -0.00000 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2.10186 A63 2.07351 0.00000 0.00000 -0.00000 -0.00000 2.07351 A64 2.08904 0.00000 0.00000 0.00000 0.00000 2.08904 A65 2.09974 -0.00000 0.00000 0.00000 0.00000 2.09974 A66 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A67 2.09603 -0.00000 0.00000 -0.00000 -0.00000 2.09603 A68 2.09272 0.00000 0.00000 -0.00000 -0.00000 2.09272 A69 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A70 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A71 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A72 2.09970 -0.00000 0.00000 0.00000 0.00000 2.09970 A73 2.10749 0.00000 0.00000 0.00000 0.00000 2.10749 A74 2.07889 -0.00000 0.00000 -0.00000 -0.00000 2.07889 A75 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 A76 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 A77 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D2 3.13443 0.00000 0.00000 0.00000 0.00000 3.13444 D3 -0.00873 -0.00000 0.00000 0.00000 0.00000 -0.00873 D4 3.12197 -0.00000 0.00000 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-0.00000 -2.58470 D41 2.44944 0.00000 0.00000 0.00001 0.00001 2.44945 D42 -0.10031 -0.00000 0.00000 -0.00000 -0.00000 -0.10031 D43 0.07800 -0.00000 0.00000 -0.00000 -0.00000 0.07799 D44 2.67106 -0.00000 0.00000 0.00000 0.00000 2.67106 D45 -2.39296 -0.00000 0.00000 -0.00000 -0.00000 -2.39296 D46 0.20010 -0.00000 0.00000 0.00000 0.00000 0.20011 D47 -2.89970 -0.00000 0.00000 -0.00002 -0.00002 -2.89971 D48 0.25882 -0.00000 0.00000 -0.00001 -0.00001 0.25881 D49 -0.27819 -0.00000 0.00000 -0.00001 -0.00001 -0.27819 D50 2.88034 0.00000 0.00000 -0.00000 -0.00000 2.88033 D51 2.27671 -0.00000 0.00000 -0.00002 -0.00002 2.27670 D52 -0.84795 -0.00000 0.00000 -0.00001 -0.00001 -0.84796 D53 0.06504 0.00000 0.00000 0.00002 0.00002 0.06506 D54 3.09162 0.00000 0.00000 0.00002 0.00002 3.09163 D55 -2.50837 0.00000 0.00000 0.00001 0.00001 -2.50837 D56 0.51821 0.00000 0.00000 0.00001 0.00001 0.51821 D57 1.22662 0.00000 0.00000 0.00002 0.00002 1.22663 D58 -2.02999 0.00000 0.00000 0.00002 0.00002 -2.02997 D59 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0.00001 0.00001 1.26043 D78 -1.89686 0.00000 0.00000 0.00001 0.00001 -1.89685 D79 -2.68650 -0.00000 0.00000 0.00001 0.00001 -2.68649 D80 0.43940 0.00000 0.00000 0.00001 0.00001 0.43941 D81 0.00837 -0.00000 0.00000 -0.00000 -0.00000 0.00837 D82 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D83 -3.12118 0.00000 0.00000 0.00000 0.00000 -3.12118 D84 0.01010 -0.00000 0.00000 -0.00000 -0.00000 0.01010 D85 -2.95282 -0.00000 0.00000 -0.00001 -0.00001 -2.95282 D86 0.18930 -0.00000 0.00000 -0.00000 -0.00000 0.18930 D87 0.19952 -0.00000 0.00000 -0.00000 -0.00000 0.19951 D88 -2.94155 0.00000 0.00000 -0.00000 -0.00000 -2.94155 D89 -3.13219 0.00000 0.00000 0.00000 0.00000 -3.13219 D90 0.02199 0.00000 0.00000 0.00000 0.00000 0.02199 D91 0.00888 0.00000 0.00000 0.00000 0.00000 0.00888 D92 -3.12012 -0.00000 0.00000 -0.00000 -0.00000 -3.12012 D93 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D94 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D95 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D96 3.13567 0.00000 0.00000 0.00000 0.00000 3.13567 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D99 3.12443 0.00000 0.00000 0.00000 0.00000 3.12443 D100 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D104 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00092 -0.00000 0.00000 0.00000 0.00000 0.00092 D110 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.164972D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695345 5.257299 7.294700 2 9 0 -1.100832 8.022723 3.891136 3 9 0 3.912788 9.708378 3.997447 4 8 0 3.114901 5.640130 4.848015 5 1 0 3.295263 5.419603 3.912534 6 7 0 5.250471 7.453919 0.932522 7 7 0 4.383832 6.031044 2.448305 8 7 0 4.972025 7.081489 3.069392 9 7 0 2.056611 7.510305 8.469258 10 7 0 -0.504691 9.396295 15.391833 11 6 0 4.574681 6.304184 1.169900 12 6 0 5.477647 7.916538 2.150246 13 6 0 4.954544 7.172623 4.519283 14 6 0 3.552141 6.930090 5.046555 15 6 0 2.440571 8.033171 4.940796 16 6 0 1.079876 7.561395 4.598093 17 6 0 0.133638 8.438854 4.214385 18 6 0 0.374088 9.858647 4.381755 19 6 0 1.662523 10.257991 4.341487 20 6 0 2.679093 9.399454 4.452155 21 6 0 3.098883 7.552762 6.298596 22 6 0 2.318485 6.883466 7.359221 23 6 0 1.041625 5.476925 8.864626 24 6 0 1.332597 6.725904 9.338967 25 6 0 0.939182 7.282745 10.647931 26 6 0 0.403087 6.470683 11.655019 27 6 0 0.027903 7.009346 12.875139 28 6 0 0.191178 8.379813 13.107569 29 6 0 0.732376 9.200527 12.112239 30 6 0 1.102048 8.651024 10.894637 31 6 0 -0.193672 8.942260 14.370975 32 1 0 4.213546 5.649971 0.389898 33 1 0 5.989113 8.831484 2.408572 34 1 0 0.850599 6.506715 4.674723 35 1 0 -0.454788 10.488618 4.699110 36 1 0 3.738335 8.328381 6.707342 37 1 0 0.478343 4.686866 9.339046 38 1 0 0.285248 5.404486 11.496221 39 1 0 -0.384997 6.373625 13.649978 40 1 0 0.859433 10.261569 12.294662 41 1 0 1.521746 9.280151 10.118945 42 1 0 5.338650 8.148593 4.802690 43 1 0 5.601561 6.395950 4.935094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201001 0.000000 3 F 5.966660 5.290474 0.000000 4 O 2.854464 4.936068 4.232107 0.000000 5 H 3.745013 5.109045 4.333836 0.977900 0.000000 6 N 7.611923 7.029650 4.033081 4.814725 4.103871 7 N 5.595908 6.010831 4.018022 2.742555 1.924269 8 N 5.649560 6.200063 2.980572 2.947868 2.506848 9 N 2.566346 5.584909 5.317331 4.210811 5.164206 10 N 9.356015 11.597763 12.224711 11.763601 12.729023 11 C 6.848336 6.524565 4.474556 4.012537 3.153004 12 C 6.916846 6.805759 3.011914 4.247653 3.755415 13 C 4.689753 6.146936 2.790631 2.416793 2.488863 14 C 3.361558 4.917214 2.991584 1.376442 1.906190 15 C 3.715062 3.693701 2.421497 2.487965 2.935738 16 C 3.599909 2.338396 3.604955 2.809812 3.156771 17 C 4.695695 1.342226 3.992584 4.137906 4.382106 18 C 5.603871 2.405559 3.562678 5.052261 5.334655 19 C 5.807706 3.582648 2.341822 4.867299 5.124435 20 C 5.119108 4.061768 1.350629 3.805147 4.063258 21 C 2.869023 4.863572 3.256441 2.400542 3.206591 22 C 1.742666 5.001724 4.671558 2.913129 3.869967 23 C 1.714717 5.983879 7.059617 4.523081 5.441082 24 C 2.543111 6.105913 6.639606 4.952187 5.916473 25 C 3.989784 7.096725 7.678214 6.408663 7.374821 26 C 4.706869 8.059061 9.024360 7.374215 8.331597 27 C 6.082050 9.111163 10.059350 8.708560 9.671153 28 C 6.767722 9.313401 9.930246 9.180100 10.146273 29 C 6.299606 8.504963 8.730566 8.433374 9.386103 30 C 4.982863 7.368614 7.522599 7.048311 8.000127 31 C 8.198841 10.559143 11.183024 10.608368 11.574142 32 H 7.360151 6.791998 5.438339 4.591507 3.647641 33 H 7.421960 7.288306 2.757642 4.939303 4.599963 34 H 3.023064 2.592368 4.481780 2.430650 2.781928 35 H 6.223091 2.674104 4.491863 6.022681 6.354251 36 H 3.735016 5.607315 3.046040 3.327530 4.058110 37 H 2.446598 6.580384 8.095905 5.294290 6.157838 38 H 4.434278 8.161721 9.376254 7.229184 8.159211 39 H 6.779644 9.923051 11.079841 9.500623 10.453338 40 H 7.123278 8.914837 8.858487 9.049718 9.981882 41 H 4.918317 6.873474 6.585833 6.600803 7.521219 42 H 5.276681 6.504898 2.261510 3.352537 3.523521 43 H 4.703487 6.975551 3.834490 2.600447 2.705161 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354679 0.000000 9 N 8.185738 6.622389 6.151591 0.000000 10 N 15.683316 14.239294 13.681934 7.618351 0.000000 11 C 1.354596 1.321116 2.090491 7.815115 15.415075 12 C 1.322300 2.200081 1.340816 7.197112 14.605399 13 C 3.609925 2.432666 1.452857 4.910636 12.367713 14 C 4.481516 2.872437 2.438886 3.779968 11.382655 15 C 4.929232 3.741295 3.288786 3.587598 10.943348 16 C 5.553541 4.228438 4.209045 3.992811 11.062665 17 C 6.158141 5.194298 5.153973 4.760669 11.236526 18 C 6.438869 5.870845 5.529551 5.005324 11.054766 19 C 5.688341 5.371846 4.760377 4.974291 11.293781 20 C 4.773354 4.274077 3.541544 4.482575 11.393553 21 C 5.782202 4.334912 3.762781 2.408299 9.953458 22 C 7.086919 5.395311 5.048081 1.301417 8.877358 23 C 9.194627 7.255795 7.183829 2.306760 7.768976 24 C 9.303121 7.567964 7.258061 1.376907 6.866135 25 C 10.630414 8.981438 8.587117 2.459075 5.390405 26 C 11.808295 10.040079 9.744807 3.736847 4.831879 27 C 13.042200 11.342401 10.981905 4.876311 3.509264 28 C 13.216864 11.692517 11.194067 5.074427 2.595252 29 C 12.184001 10.806034 10.209702 4.228683 3.510613 30 C 10.857542 9.432652 8.869872 2.845153 4.833406 31 C 14.575523 13.098808 12.564739 6.476460 1.159756 32 H 2.150321 2.100299 3.131170 8.566754 16.166471 33 H 2.149884 3.228152 2.129233 7.344522 14.527683 34 H 5.853216 4.203205 4.460225 4.106112 11.182260 35 H 7.479744 6.953297 6.611718 5.421392 10.748488 36 H 6.033224 4.881989 4.038739 2.569395 9.724407 37 H 10.054822 8.033802 8.076878 3.349518 7.731838 38 H 11.850964 9.952675 9.787219 4.090808 5.633324 39 H 13.952033 12.179350 11.880554 5.838951 3.490690 40 H 12.500494 11.281378 10.589237 4.861729 3.493136 41 H 10.081115 8.808346 8.150751 2.477883 5.650070 42 H 3.933008 3.307388 2.068199 4.962148 12.158592 43 H 4.154895 2.792873 2.084976 5.128233 12.475247 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057807 3.615143 1.517753 0.000000 15 C 4.665134 4.126088 2.690405 1.569573 0.000000 16 C 5.054379 5.045639 3.894921 2.590706 1.480375 17 C 5.792112 5.752557 4.993740 3.828190 2.452385 18 C 6.371436 5.898961 5.311706 4.372462 2.813404 19 C 5.845700 4.983885 4.515363 3.891362 2.431944 20 C 4.893582 3.915320 3.184488 2.685756 1.470507 21 C 5.480917 4.795796 2.598834 1.469956 1.583600 22 C 6.613145 6.179075 3.885572 2.621547 2.680580 23 C 8.507387 8.409096 6.088376 4.795002 4.887523 24 C 8.799011 8.383123 6.045445 4.836617 4.720218 25 C 10.198407 9.654533 7.327727 6.190908 5.948840 26 C 11.285727 10.871171 8.492774 7.334807 7.188428 27 C 12.577085 12.064246 9.701484 8.585643 8.356015 28 C 12.885312 12.174740 9.894727 8.853119 8.477978 29 C 11.953530 11.108894 8.921439 7.939134 7.463929 30 C 10.589492 9.805596 7.594244 6.569980 6.133646 31 C 14.281632 13.511557 11.255735 10.248158 9.833308 32 H 1.080193 3.135937 4.463112 4.874486 5.434497 33 H 3.149947 1.079563 2.877022 4.063630 4.431886 34 H 5.117967 5.456203 4.160524 2.759680 2.220106 35 H 7.433732 6.950259 6.347365 5.370226 3.804043 36 H 5.954839 4.895094 2.757271 2.179014 2.211793 37 H 9.280660 9.332881 7.031748 5.736355 5.864529 38 H 11.217914 10.982652 8.579411 7.389063 7.384375 39 H 13.429653 12.999808 10.607483 9.477848 9.305255 40 H 12.378380 11.390182 9.314937 8.419293 7.845069 41 H 9.912729 9.000486 6.897970 5.947641 5.404852 42 H 4.145197 2.666201 1.086451 2.176198 2.903663 43 H 3.903792 3.175361 1.093047 2.120814 3.559830 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412946 1.449705 0.000000 19 C 2.770732 2.379686 1.349504 0.000000 20 C 2.440749 2.731049 2.351353 1.335195 0.000000 21 C 2.639731 3.731189 4.051653 3.634785 2.644964 22 C 3.101221 4.133132 4.636560 4.574322 3.861511 23 C 4.748661 5.587683 6.304064 6.610815 6.126779 24 C 4.820560 5.534712 5.941950 6.128563 5.730780 25 C 6.057887 6.586047 6.798497 7.010460 6.774613 26 C 7.172719 7.701255 8.023684 8.331724 8.101799 27 C 8.361872 8.778573 8.965263 9.276254 9.148119 28 C 8.594811 8.893566 8.852131 9.084965 9.063420 29 C 7.698695 7.957055 7.766715 7.897340 7.906084 30 C 6.390169 6.753415 6.663776 6.770543 6.674788 31 C 9.951781 10.174324 10.047219 10.284319 10.336575 32 H 5.584115 6.249017 6.956243 6.584575 5.737169 33 H 5.523381 6.140171 6.039621 4.948783 3.931292 34 H 1.082030 2.111659 3.398285 3.852575 3.429412 35 H 3.306666 2.186948 1.088400 2.159651 3.326932 36 H 3.479168 4.384163 4.366718 3.691837 2.712022 37 H 5.576863 6.360691 7.164700 7.577289 7.136770 38 H 7.271029 7.890216 8.394228 8.754634 8.444473 39 H 9.246258 9.672878 9.930838 10.292164 10.155995 40 H 8.159456 8.315044 7.938010 7.993620 8.096871 41 H 5.799068 6.123599 5.879381 5.861315 5.784997 42 H 4.303931 5.246190 5.267670 4.263352 2.959860 43 H 4.681610 5.881417 6.294675 5.548310 4.218422 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863531 3.588525 2.540011 1.475885 0.000000 26 C 6.093396 4.721548 3.030112 2.508630 1.400381 27 C 7.278539 5.973940 4.411368 3.779826 2.421907 28 C 7.449891 6.309357 5.210814 4.270903 2.795154 29 C 6.489524 5.520479 4.950539 3.764978 2.421746 30 C 5.130022 4.135595 3.768222 2.485830 1.399849 31 C 8.828075 7.727499 6.622264 5.706386 4.230650 32 H 6.306807 7.326953 9.050528 9.462734 10.891036 33 H 5.012070 6.463530 8.798371 8.610864 9.787106 34 H 2.964112 3.082720 4.318825 4.694203 6.024059 35 H 4.879158 5.269189 6.686392 6.235466 6.899946 36 H 1.085153 2.128074 4.478495 3.909086 4.945387 37 H 4.932031 3.482942 1.080072 2.210753 2.943491 38 H 6.288635 4.841095 2.739096 2.738035 2.162194 39 H 8.220134 6.866030 5.073354 4.653928 3.404737 40 H 6.950222 6.156216 5.889920 4.632596 3.404626 41 H 4.479542 3.740985 4.033406 2.677372 2.146821 42 H 2.758497 4.154250 6.488571 6.216937 7.366943 43 H 3.075834 4.110068 6.089240 6.142232 7.427025 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920408 13.238156 13.615089 12.733353 11.359459 33 H 11.057751 12.182169 12.177380 11.042220 9.794349 34 H 6.994719 8.256894 8.663500 7.911210 6.583967 35 H 8.078640 8.898639 8.692900 7.617284 6.647184 36 H 6.249354 7.317710 7.317641 6.245745 4.958583 37 H 2.924277 4.254500 5.284135 5.303609 4.303884 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156611 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609854 9.729664 9.773482 8.703668 7.437275 43 H 8.496300 9.720403 9.999865 9.115154 7.800458 31 32 33 34 35 31 C 0.000000 32 H 15.024422 0.000000 33 H 13.466187 4.165298 0.000000 34 H 10.051850 5.513905 6.078183 0.000000 35 H 9.798182 7.985936 7.036797 4.190488 0.000000 36 H 8.635322 6.878213 4.878375 3.973541 5.126588 37 H 6.624220 9.745079 9.776396 5.020591 7.487328 38 H 4.583604 11.783132 11.263381 6.933063 8.520374 39 H 2.674757 14.053470 13.154450 9.060884 9.851704 40 H 2.675944 13.200013 11.229139 8.494851 7.711753 41 H 4.597454 10.727459 8.922361 6.146702 5.894208 42 H 11.081000 5.194392 2.573178 4.780663 6.249030 43 H 11.362406 4.810601 3.530629 4.759381 7.313344 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588348 2.281593 0.000000 39 H 8.308016 4.708997 2.455022 0.000000 40 H 6.575975 6.321251 4.955649 4.301348 0.000000 41 H 4.178297 4.774433 4.294951 4.954973 2.477011 42 H 2.494200 7.495643 8.824418 10.685745 8.980964 43 H 3.216639 6.968725 8.502622 10.573012 9.570478 41 42 43 41 H 0.000000 42 H 6.641668 0.000000 43 H 7.199710 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248771 0.0642523 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8933445855 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8592274564 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000006 -0.000002 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 566. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2343 1472. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 566. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 1805 1312. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001420 -0.000000353 0.000000108 2 9 0.000000022 -0.000002263 -0.000000160 3 9 -0.000001244 0.000001028 0.000000055 4 8 0.000001378 0.000000500 0.000000101 5 1 0.000001489 0.000000611 0.000000074 6 7 0.000000384 0.000001647 0.000000057 7 7 0.000001031 0.000001450 0.000000139 8 7 0.000000324 0.000001665 0.000000149 9 7 -0.000000076 0.000000074 0.000000145 10 7 -0.000001355 -0.000001457 -0.000000198 11 6 0.000000925 0.000001389 0.000000024 12 6 0.000000123 0.000001908 0.000000189 13 6 0.000000387 0.000001731 0.000000126 14 6 0.000000670 0.000000968 0.000000108 15 6 -0.000000058 0.000000002 0.000000320 16 6 0.000000002 -0.000000854 -0.000000005 17 6 -0.000000817 -0.000001275 -0.000000269 18 6 -0.000001275 -0.000001208 -0.000000277 19 6 -0.000001832 -0.000000889 -0.000000162 20 6 -0.000001125 0.000000655 -0.000000081 21 6 0.000000104 0.000000660 -0.000000097 22 6 0.000000352 0.000000075 -0.000000015 23 6 0.000001313 -0.000000567 0.000000067 24 6 0.000000481 -0.000000553 0.000000026 25 6 0.000000042 -0.000000674 -0.000000059 26 6 0.000000571 -0.000000936 -0.000000043 27 6 0.000000191 -0.000001364 -0.000000121 28 6 -0.000000661 -0.000001069 -0.000000187 29 6 -0.000001136 -0.000000646 -0.000000251 30 6 -0.000000854 -0.000000547 -0.000000096 31 6 -0.000001269 -0.000001082 0.000000144 32 1 0.000001467 0.000001086 0.000000144 33 1 -0.000000622 0.000002323 0.000000070 34 1 0.000000747 -0.000001107 0.000000083 35 1 -0.000001834 -0.000001842 -0.000000266 36 1 -0.000000408 0.000001002 0.000000031 37 1 0.000001871 -0.000000975 0.000000046 38 1 0.000001291 -0.000001024 0.000000048 39 1 0.000000605 -0.000001404 0.000000010 40 1 -0.000001915 -0.000000601 -0.000000128 41 1 -0.000001233 -0.000000279 -0.000000075 42 1 -0.000000296 0.000001992 0.000000091 43 1 0.000000819 0.000002206 0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002323 RMS 0.000000918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000390 RMS 0.000000121 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= 5.78D-11 DEPred=-1.16D-11 R=-4.96D+00 Trust test=-4.96D+00 RLast= 8.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-3.87751232D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19225 0.80775 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001858 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 -0.00000 0.00000 3.29316 R2 3.24034 -0.00000 0.00000 -0.00000 0.00000 3.24034 R3 2.53644 -0.00000 -0.00000 0.00000 0.00000 2.53644 R4 2.55232 0.00000 -0.00000 0.00000 0.00000 2.55232 R5 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 0.00000 0.00000 -0.00000 0.00000 2.60110 R7 2.55982 -0.00000 -0.00000 0.00000 -0.00000 2.55982 R8 2.49879 0.00000 0.00000 -0.00000 0.00000 2.49879 R9 2.55997 -0.00000 -0.00000 0.00000 -0.00000 2.55997 R10 2.49655 0.00000 0.00000 -0.00000 0.00000 2.49655 R11 2.53378 0.00000 -0.00000 0.00000 -0.00000 2.53378 R12 2.74550 0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 0.00000 0.00000 -0.00000 0.00000 2.45932 R14 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 -0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 0.00000 -0.00000 0.00000 -0.00000 2.04127 R17 2.04008 0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86814 -0.00000 -0.00000 0.00000 -0.00000 2.86814 R19 2.05309 0.00000 -0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 -0.00000 -0.00000 0.00000 -0.00000 2.06556 R21 2.96606 -0.00000 0.00000 0.00000 0.00000 2.96607 R22 2.77782 -0.00000 -0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 0.00000 -0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 0.00000 0.00000 -0.00000 0.00000 2.77886 R25 2.99257 0.00000 -0.00000 0.00000 -0.00000 2.99257 R26 2.54414 0.00000 0.00000 -0.00000 0.00000 2.54414 R27 2.04474 0.00000 0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 -0.00000 -0.00000 -0.00000 -0.00000 2.73954 R29 2.55019 -0.00000 0.00000 0.00000 0.00000 2.55019 R30 2.05678 -0.00000 -0.00000 0.00000 0.00000 2.05678 R31 2.52315 -0.00000 -0.00000 0.00000 0.00000 2.52315 R32 2.79137 0.00000 0.00000 -0.00000 0.00000 2.79137 R33 2.05064 0.00000 0.00000 -0.00000 0.00000 2.05064 R34 2.58389 -0.00000 -0.00000 0.00000 -0.00000 2.58389 R35 2.04104 -0.00000 -0.00000 0.00000 -0.00000 2.04104 R36 2.78902 -0.00000 -0.00000 0.00000 -0.00000 2.78902 R37 2.64634 -0.00000 -0.00000 0.00000 -0.00000 2.64634 R38 2.64533 0.00000 0.00000 -0.00000 0.00000 2.64533 R39 2.61822 -0.00000 -0.00000 0.00000 -0.00000 2.61822 R40 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 0.00000 -0.00000 0.00000 0.00000 2.64485 R42 2.04842 0.00000 -0.00000 0.00000 0.00000 2.04842 R43 2.64369 0.00000 -0.00000 0.00000 0.00000 2.64369 R44 2.71270 0.00000 -0.00000 0.00000 -0.00000 2.71270 R45 2.61928 -0.00000 -0.00000 0.00000 -0.00000 2.61928 R46 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 R47 2.04723 -0.00000 -0.00000 -0.00000 -0.00000 2.04723 A1 1.55370 -0.00000 0.00000 -0.00000 0.00000 1.55370 A2 1.86579 0.00000 -0.00000 0.00000 -0.00000 1.86579 A3 1.79392 0.00000 -0.00000 0.00000 0.00000 1.79392 A4 1.79324 0.00000 0.00000 -0.00000 0.00000 1.79324 A5 1.90961 -0.00000 0.00000 -0.00000 0.00000 1.90961 A6 2.09550 0.00000 0.00000 -0.00000 0.00000 2.09550 A7 2.27783 -0.00000 -0.00000 0.00000 -0.00000 2.27783 A8 1.94999 -0.00000 0.00000 0.00000 0.00000 1.94999 A9 2.00108 -0.00000 -0.00000 0.00000 -0.00000 2.00108 A10 2.15832 0.00000 0.00000 -0.00000 0.00000 2.15832 A11 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A12 1.92690 0.00000 -0.00000 0.00000 -0.00000 1.92690 A13 2.21214 -0.00000 0.00000 -0.00000 0.00000 2.21214 A14 2.14415 0.00000 -0.00000 0.00000 0.00000 2.14415 A15 1.92601 0.00000 -0.00000 -0.00000 -0.00000 1.92601 A16 1.88853 -0.00000 -0.00000 0.00000 0.00000 1.88853 A17 1.90492 0.00000 0.00000 -0.00000 0.00000 1.90492 A18 1.96016 0.00000 0.00000 0.00000 0.00000 1.96016 A19 1.87680 -0.00000 -0.00000 -0.00000 -0.00000 1.87680 A20 1.90688 0.00000 0.00000 0.00000 0.00000 1.90688 A21 1.97487 -0.00000 -0.00000 -0.00000 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-0.00186 D109 0.00092 -0.00000 -0.00000 0.00000 -0.00000 0.00092 D110 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D111 -3.13895 -0.00000 -0.00000 0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 0.00000 -0.00000 0.00000 0.00163 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 0.000019 0.000004 NO Predicted change in Energy=-5.734802D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695325 5.257306 7.294698 2 9 0 -1.100823 8.022703 3.891086 3 9 0 3.912792 9.708377 3.997461 4 8 0 3.114900 5.640130 4.848021 5 1 0 3.295257 5.419606 3.912539 6 7 0 5.250483 7.453928 0.932533 7 7 0 4.383822 6.031059 2.448309 8 7 0 4.972025 7.081494 3.069401 9 7 0 2.056601 7.510308 8.469260 10 7 0 -0.504658 9.396286 15.391854 11 6 0 4.574679 6.304200 1.169906 12 6 0 5.477661 7.916540 2.150260 13 6 0 4.954542 7.172623 4.519293 14 6 0 3.552137 6.930090 5.046560 15 6 0 2.440565 8.033170 4.940794 16 6 0 1.079875 7.561388 4.598079 17 6 0 0.133641 8.438841 4.214348 18 6 0 0.374084 9.858636 4.381708 19 6 0 1.662519 10.257984 4.341457 20 6 0 2.679089 9.399451 4.452148 21 6 0 3.098871 7.552766 6.298598 22 6 0 2.318471 6.883471 7.359222 23 6 0 1.041609 5.476931 8.864626 24 6 0 1.332587 6.725908 9.338969 25 6 0 0.939179 7.282746 10.647937 26 6 0 0.403087 6.470683 11.655025 27 6 0 0.027912 7.009344 12.875149 28 6 0 0.191193 8.379809 13.107582 29 6 0 0.732387 9.200525 12.112251 30 6 0 1.102050 8.651024 10.894646 31 6 0 -0.193647 8.942254 14.370992 32 1 0 4.213539 5.649994 0.389899 33 1 0 5.989135 8.831480 2.408590 34 1 0 0.850599 6.506709 4.674716 35 1 0 -0.454799 10.488608 4.699044 36 1 0 3.738321 8.328386 6.707345 37 1 0 0.478325 4.686872 9.339046 38 1 0 0.285245 5.404486 11.496225 39 1 0 -0.384985 6.373622 13.649989 40 1 0 0.859448 10.261566 12.294677 41 1 0 1.521746 9.280153 10.118953 42 1 0 5.338649 8.148592 4.802704 43 1 0 5.601556 6.395947 4.935103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201004 0.000000 3 F 5.966654 5.290477 0.000000 4 O 2.854465 4.936061 4.232105 0.000000 5 H 3.745013 5.109022 4.333834 0.977900 0.000000 6 N 7.611927 7.029625 4.033080 4.814730 4.103877 7 N 5.595909 6.010789 4.018011 2.742555 1.924270 8 N 5.649563 6.200043 2.980567 2.947870 2.506852 9 N 2.566346 5.584940 5.317324 4.210811 5.164205 10 N 9.356015 11.597836 12.224707 11.763601 12.729023 11 C 6.848339 6.524523 4.474548 4.012540 3.153008 12 C 6.916851 6.805747 3.011917 4.247658 3.755421 13 C 4.689756 6.146928 2.790627 2.416792 2.488865 14 C 3.361560 4.917211 2.991581 1.376442 1.906189 15 C 3.715060 3.693701 2.421497 2.487966 2.935733 16 C 3.599907 2.338396 3.604958 2.809809 3.156757 17 C 4.695698 1.342226 3.992586 4.137901 4.382087 18 C 5.603876 2.405559 3.562678 5.052258 5.334638 19 C 5.807709 3.582649 2.341822 4.867298 5.124423 20 C 5.119106 4.061769 1.350629 3.805146 4.063251 21 C 2.869023 4.863578 3.256433 2.400542 3.206589 22 C 1.742666 5.001739 4.671551 2.913129 3.869966 23 C 1.714717 5.983901 7.059612 4.523083 5.441083 24 C 2.543111 6.105947 6.639600 4.952187 5.916472 25 C 3.989784 7.096772 7.678208 6.408663 7.374821 26 C 4.706869 8.059110 9.024354 7.374215 8.331597 27 C 6.082050 9.111220 10.059345 8.708560 9.671153 28 C 6.767722 9.313465 9.930241 9.180100 10.146272 29 C 6.299606 8.505026 8.730561 8.433374 9.386103 30 C 4.982863 7.368669 7.522594 7.048312 8.000127 31 C 8.198841 10.559212 11.183019 10.608368 11.574141 32 H 7.360153 6.791944 5.438329 4.591509 3.647644 33 H 7.421965 7.288307 2.757655 4.939308 4.599970 34 H 3.023057 2.592367 4.481783 2.430648 2.781917 35 H 6.223100 2.674104 4.491863 6.022681 6.354235 36 H 3.735017 5.607323 3.046028 3.327530 4.058109 37 H 2.446598 6.580406 8.095900 5.294292 6.157839 38 H 4.434277 8.161763 9.376248 7.229183 8.159209 39 H 6.779644 9.923108 11.079836 9.500622 10.453337 40 H 7.123279 8.914904 8.858483 9.049719 9.981883 41 H 4.918317 6.873527 6.585829 6.600804 7.521219 42 H 5.276683 6.504898 2.261507 3.352536 3.523522 43 H 4.703492 6.975543 3.834486 2.600443 2.705161 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185738 6.622385 6.151589 0.000000 10 N 15.683314 14.239289 13.681928 7.618351 0.000000 11 C 1.354596 1.321116 2.090491 7.815112 15.415073 12 C 1.322300 2.200080 1.340816 7.197112 14.605396 13 C 3.609925 2.432666 1.452858 4.910635 12.367705 14 C 4.481518 2.872432 2.438886 3.779967 11.382654 15 C 4.929230 3.741280 3.288782 3.587602 10.943358 16 C 5.553534 4.228414 4.209036 3.992825 11.062693 17 C 6.158119 5.194261 5.153955 4.760696 11.236582 18 C 6.438842 5.870808 5.529532 5.005356 11.054830 19 C 5.688319 5.371815 4.760362 4.974312 11.293824 20 C 4.773344 4.274056 3.541535 4.482582 11.393569 21 C 5.782201 4.334906 3.762780 2.408299 9.953457 22 C 7.086920 5.395308 5.048081 1.301417 8.877358 23 C 9.194630 7.255795 7.183830 2.306760 7.768976 24 C 9.303122 7.567962 7.258060 1.376907 6.866135 25 C 10.630414 8.981435 8.587115 2.459075 5.390405 26 C 11.808295 10.040076 9.744805 3.736847 4.831879 27 C 13.042199 11.342398 10.981901 4.876310 3.509264 28 C 13.216863 11.692513 11.194063 5.074427 2.595252 29 C 12.184000 10.806029 10.209698 4.228683 3.510613 30 C 10.857542 9.432648 8.869869 2.845153 4.833406 31 C 14.575521 13.098803 12.564734 6.476459 1.159755 32 H 2.150321 2.100299 3.131170 8.566750 16.166469 33 H 2.149884 3.228152 2.129233 7.344524 14.527680 34 H 5.853215 4.203189 4.460220 4.106119 11.182281 35 H 7.479714 6.953259 6.611700 5.421433 10.748573 36 H 6.033221 4.881984 4.038737 2.569393 9.724402 37 H 10.054826 8.033803 8.076880 3.349518 7.731838 38 H 11.850965 9.952673 9.787217 4.090807 5.633324 39 H 13.952033 12.179347 11.880550 5.838951 3.490690 40 H 12.500493 11.281372 10.589233 4.861729 3.493136 41 H 10.081115 8.808341 8.150748 2.477884 5.650070 42 H 3.933008 3.307388 2.068199 4.962145 12.158581 43 H 4.154893 2.792877 2.084976 5.128233 12.475237 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057805 3.615145 1.517752 0.000000 15 C 4.665123 4.126091 2.690406 1.569574 0.000000 16 C 5.054359 5.045638 3.894918 2.590705 1.480374 17 C 5.792075 5.752548 4.993735 3.828188 2.452385 18 C 6.371396 5.898948 5.311703 4.372463 2.813405 19 C 5.845666 4.983875 4.515362 3.891363 2.431945 20 C 4.893562 3.915318 3.184487 2.685755 1.470507 21 C 5.480913 4.795797 2.598836 1.469956 1.583599 22 C 6.613143 6.179077 3.885573 2.621547 2.680580 23 C 8.507389 8.409099 6.088377 4.795002 4.887524 24 C 8.799011 8.383124 6.045444 4.836617 4.720222 25 C 10.198406 9.654533 7.327724 6.190907 5.948846 26 C 11.285726 10.871170 8.492769 7.334806 7.188434 27 C 12.577084 12.064245 9.701478 8.585642 8.356022 28 C 12.885310 12.174738 9.894721 8.853118 8.477987 29 C 11.953527 11.108892 8.921434 7.939134 7.463939 30 C 10.589490 9.805596 7.594240 6.569980 6.133654 31 C 14.281629 13.511554 11.255728 10.248157 9.833318 32 H 1.080193 3.135937 4.463113 4.874483 5.434483 33 H 3.149947 1.079563 2.877021 4.063635 4.431896 34 H 5.117956 5.456207 4.160522 2.759679 2.220106 35 H 7.433689 6.950245 6.347365 5.370228 3.804044 36 H 5.954834 4.895093 2.757272 2.179013 2.211792 37 H 9.280663 9.332885 7.031749 5.736356 5.864530 38 H 11.217914 10.982652 8.579407 7.389061 7.384379 39 H 13.429652 12.999806 10.607476 9.477846 9.305262 40 H 12.378377 11.390181 9.314932 8.419293 7.845080 41 H 9.912726 9.000486 6.897968 5.947642 5.404861 42 H 4.145196 2.666201 1.086451 2.176198 2.903667 43 H 3.903794 3.175358 1.093047 2.120814 3.559831 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412946 1.449704 0.000000 19 C 2.770732 2.379686 1.349505 0.000000 20 C 2.440749 2.731049 2.351353 1.335195 0.000000 21 C 2.639732 3.731195 4.051662 3.634792 2.644965 22 C 3.101226 4.133146 4.636576 4.574333 3.861513 23 C 4.748668 5.587700 6.304084 6.610828 6.126782 24 C 4.820574 5.534740 5.941982 6.128584 5.730787 25 C 6.057905 6.586084 6.798541 7.010488 6.774623 26 C 7.172738 7.701293 8.023727 8.331752 8.101808 27 C 8.361894 8.778617 8.965313 9.276287 9.148131 28 C 8.594836 8.893616 8.852189 9.085003 9.063433 29 C 7.698721 7.957105 7.766774 7.897379 7.906098 30 C 6.390192 6.753459 6.663829 6.770578 6.674801 31 C 9.951808 10.174377 10.047281 10.284360 10.336590 32 H 5.584089 6.248971 6.956193 6.584533 5.737145 33 H 5.523389 6.140174 6.039623 4.948787 3.931301 34 H 1.082030 2.111659 3.398285 3.852576 3.429412 35 H 3.306665 2.186947 1.088400 2.159651 3.326932 36 H 3.479170 4.384171 4.366731 3.691846 2.712022 37 H 5.576869 6.360707 7.164719 7.577301 7.136773 38 H 7.271044 7.890248 8.394265 8.754657 8.444480 39 H 9.246279 9.672922 9.930888 10.292196 10.156006 40 H 8.159484 8.315097 7.938073 7.993663 8.096887 41 H 5.799091 6.123643 5.879434 5.861351 5.785011 42 H 4.303933 5.246191 5.267675 4.263358 2.959864 43 H 4.681606 5.881412 6.294674 5.548311 4.218423 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863531 3.588525 2.540011 1.475884 0.000000 26 C 6.093395 4.721548 3.030112 2.508630 1.400381 27 C 7.278539 5.973940 4.411368 3.779826 2.421907 28 C 7.449890 6.309357 5.210814 4.270903 2.795154 29 C 6.489524 5.520479 4.950539 3.764978 2.421746 30 C 5.130022 4.135595 3.768222 2.485830 1.399849 31 C 8.828075 7.727499 6.622264 5.706385 4.230650 32 H 6.306801 7.326950 9.050529 9.462733 10.891035 33 H 5.012075 6.463534 8.798375 8.610866 9.787107 34 H 2.964111 3.082721 4.318827 4.694210 6.024072 35 H 4.879172 5.269212 6.686420 6.235508 6.900003 36 H 1.085153 2.128074 4.478494 3.909084 4.945384 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288635 4.841094 2.739096 2.738034 2.162194 39 H 8.220133 6.866030 5.073354 4.653928 3.404737 40 H 6.950222 6.156216 5.889920 4.632596 3.404626 41 H 4.479543 3.740985 4.033406 2.677372 2.146821 42 H 2.758498 4.154250 6.488570 6.216934 7.366938 43 H 3.075838 4.110071 6.089242 6.142232 7.427021 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920408 13.238155 13.615087 12.733350 11.359456 33 H 11.057750 12.182168 12.177379 11.042220 9.794350 34 H 6.994731 8.256909 8.663518 7.911228 6.583983 35 H 8.078698 8.898707 8.692976 7.617361 6.647253 36 H 6.249351 7.317706 7.317636 6.245741 4.958579 37 H 2.924278 4.254500 5.284136 5.303609 4.303885 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406543 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609846 9.729655 9.773472 8.703659 7.437269 43 H 8.496295 9.720396 9.999858 9.115148 7.800454 31 32 33 34 35 31 C 0.000000 32 H 15.024420 0.000000 33 H 13.466184 4.165298 0.000000 34 H 10.051870 5.513890 6.078194 0.000000 35 H 9.798264 7.985881 7.036799 4.190487 0.000000 36 H 8.635317 6.878207 4.878376 3.973540 5.126606 37 H 6.624221 9.745083 9.776400 5.020593 7.487354 38 H 4.583604 11.783133 11.263381 6.933072 8.520424 39 H 2.674757 14.053470 13.154448 9.060899 9.851771 40 H 2.675944 13.200009 11.229138 8.494871 7.711837 41 H 4.597454 10.727454 8.922363 6.146718 5.894277 42 H 11.080990 5.194392 2.573178 4.780665 6.249037 43 H 11.362397 4.810604 3.530623 4.759376 7.313347 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588345 2.281594 0.000000 39 H 8.308012 4.708998 2.455022 0.000000 40 H 6.575970 6.321251 4.955649 4.301348 0.000000 41 H 4.178293 4.774432 4.294951 4.954973 2.477011 42 H 2.494200 7.495642 8.824411 10.685736 8.980955 43 H 3.216645 6.968726 8.502616 10.573004 9.570472 41 42 43 41 H 0.000000 42 H 6.641663 0.000000 43 H 7.199708 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248766 0.0642522 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8929810655 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8588639385 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1657. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2864 1719. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1312. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2498 1751. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 4 cycles NFock= 4 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 0.000001518 -0.000000309 0.000000086 2 9 -0.000000173 -0.000002294 -0.000000133 3 9 -0.000001371 0.000001022 0.000000033 4 8 0.000001359 0.000000554 0.000000099 5 1 0.000001516 0.000000596 0.000000121 6 7 0.000000241 0.000001748 0.000000000 7 7 0.000001252 0.000001337 0.000000134 8 7 0.000000379 0.000001621 0.000000152 9 7 -0.000000022 -0.000000008 0.000000006 10 7 -0.000001451 -0.000001410 -0.000000174 11 6 0.000001009 0.000001351 0.000000135 12 6 -0.000000031 0.000001969 0.000000179 13 6 0.000000332 0.000001741 0.000000120 14 6 0.000000526 0.000000903 0.000000082 15 6 -0.000000163 0.000000123 0.000000023 16 6 0.000000065 -0.000000783 -0.000000039 17 6 -0.000000491 -0.000001371 -0.000000128 18 6 -0.000001395 -0.000001310 -0.000000171 19 6 -0.000001673 -0.000000536 -0.000000106 20 6 -0.000001094 0.000000276 -0.000000122 21 6 0.000000081 0.000000597 -0.000000011 22 6 0.000000440 0.000000138 0.000000038 23 6 0.000001315 -0.000000656 0.000000064 24 6 0.000000495 -0.000000436 0.000000021 25 6 0.000000078 -0.000000645 -0.000000031 26 6 0.000000574 -0.000000952 -0.000000014 27 6 0.000000179 -0.000001189 -0.000000056 28 6 -0.000000709 -0.000001049 -0.000000127 29 6 -0.000001206 -0.000000712 -0.000000138 30 6 -0.000000825 -0.000000544 -0.000000081 31 6 -0.000001153 -0.000001212 -0.000000073 32 1 0.000001496 0.000001076 0.000000147 33 1 -0.000000661 0.000002374 0.000000075 34 1 0.000000770 -0.000001016 0.000000016 35 1 -0.000001832 -0.000001826 -0.000000211 36 1 -0.000000478 0.000001012 0.000000025 37 1 0.000001837 -0.000001011 0.000000068 38 1 0.000001286 -0.000001044 0.000000033 39 1 0.000000581 -0.000001394 -0.000000029 40 1 -0.000001925 -0.000000627 -0.000000147 41 1 -0.000001213 -0.000000288 -0.000000083 42 1 -0.000000305 0.000001984 0.000000072 43 1 0.000000842 0.000002198 0.000000144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002374 RMS 0.000000916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000025 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= -4.00D-11 DEPred=-5.73D-11 R= 6.98D-01 Trust test= 6.98D-01 RLast= 6.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-1.01918336D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99651169D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001370 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24034 0.00000 0.00000 0.00000 0.00000 3.24035 R3 2.53644 -0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 -0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 0.00000 0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 -0.00000 0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 -0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 -0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 -0.00000 0.00000 0.00000 0.00000 2.04127 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 -0.00000 0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 -0.00000 0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 -0.00000 0.00000 0.00000 0.00000 2.96607 R22 2.77781 -0.00000 0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 0.00000 0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 -0.00000 0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 0.00000 0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R27 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R28 2.73954 -0.00000 0.00000 -0.00000 -0.00000 2.73954 R29 2.55019 -0.00000 0.00000 0.00000 0.00000 2.55019 R30 2.05678 -0.00000 0.00000 0.00000 0.00000 2.05678 R31 2.52315 -0.00000 0.00000 0.00000 0.00000 2.52315 R32 2.79137 0.00000 0.00000 0.00000 0.00000 2.79137 R33 2.05064 -0.00000 0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R36 2.78902 -0.00000 0.00000 -0.00000 -0.00000 2.78902 R37 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R38 2.64533 -0.00000 0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R42 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R43 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R44 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R47 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.55370 0.00000 0.00000 0.00000 0.00000 1.55370 A2 1.86579 0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79392 -0.00000 0.00000 -0.00000 -0.00000 1.79392 A4 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A5 1.90961 -0.00000 0.00000 -0.00000 -0.00000 1.90961 A6 2.09550 0.00000 0.00000 -0.00000 -0.00000 2.09550 A7 2.27783 -0.00000 0.00000 0.00000 0.00000 2.27783 A8 1.94999 0.00000 0.00000 0.00000 0.00000 1.94999 A9 2.00108 -0.00000 0.00000 0.00000 0.00000 2.00108 A10 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A11 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A12 1.92690 -0.00000 0.00000 0.00000 0.00000 1.92690 A13 2.21214 -0.00000 0.00000 -0.00000 -0.00000 2.21214 A14 2.14415 0.00000 0.00000 0.00000 0.00000 2.14415 A15 1.92601 -0.00000 0.00000 -0.00000 -0.00000 1.92601 A16 1.88853 0.00000 0.00000 0.00000 0.00000 1.88853 A17 1.90492 -0.00000 0.00000 0.00000 0.00000 1.90492 A18 1.96016 -0.00000 0.00000 0.00000 0.00000 1.96016 A19 1.87680 0.00000 0.00000 -0.00000 -0.00000 1.87680 A20 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A21 1.97487 0.00000 0.00000 -0.00000 -0.00000 1.97487 A22 2.00860 -0.00000 0.00000 -0.00000 -0.00000 2.00860 A23 2.00633 0.00000 0.00000 -0.00000 -0.00000 2.00633 A24 2.11608 -0.00000 0.00000 0.00000 0.00000 2.11608 A25 2.10962 -0.00000 0.00000 0.00000 0.00000 2.10962 A26 2.02926 0.00000 0.00000 -0.00000 -0.00000 2.02926 A27 2.16578 -0.00000 0.00000 -0.00000 -0.00000 2.16578 A28 1.94794 -0.00000 0.00000 0.00000 0.00000 1.94794 A29 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A30 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A31 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A32 2.08174 -0.00000 0.00000 0.00000 0.00000 2.08174 A33 2.10196 -0.00000 0.00000 -0.00000 -0.00000 2.10196 A34 2.10946 -0.00000 0.00000 -0.00000 -0.00000 2.10946 A35 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A36 2.08154 -0.00000 0.00000 0.00000 0.00000 2.08154 A37 2.03166 -0.00000 0.00000 0.00000 0.00000 2.03166 A38 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 A39 2.17064 0.00000 0.00000 -0.00000 -0.00000 2.17064 A40 2.13431 0.00000 0.00000 -0.00000 -0.00000 2.13431 A41 2.06297 0.00000 0.00000 -0.00000 -0.00000 2.06297 A42 2.11820 0.00000 0.00000 -0.00000 -0.00000 2.11820 A43 2.09610 -0.00000 0.00000 0.00000 0.00000 2.09610 A44 2.19267 0.00000 0.00000 0.00000 0.00000 2.19267 A45 2.02851 -0.00000 0.00000 -0.00000 -0.00000 2.02851 A46 2.13351 0.00000 0.00000 0.00000 0.00000 2.13351 A47 1.92954 0.00000 0.00000 -0.00000 -0.00000 1.92954 A48 1.94413 -0.00000 0.00000 -0.00000 -0.00000 1.94413 A49 1.99225 -0.00000 0.00000 -0.00000 -0.00000 1.99225 A50 2.19586 0.00000 0.00000 0.00000 0.00000 2.19586 A51 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A52 1.93209 -0.00000 0.00000 -0.00000 -0.00000 1.93209 A53 2.10284 0.00000 0.00000 -0.00000 -0.00000 2.10284 A54 2.24820 0.00000 0.00000 0.00000 0.00000 2.24820 A55 1.99670 -0.00000 0.00000 -0.00000 -0.00000 1.99670 A56 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A57 2.20879 0.00000 0.00000 0.00000 0.00000 2.20879 A58 2.11891 0.00000 0.00000 0.00000 0.00000 2.11891 A59 2.08757 -0.00000 0.00000 -0.00000 -0.00000 2.08757 A60 2.07671 0.00000 0.00000 -0.00000 -0.00000 2.07671 A61 2.10775 -0.00000 0.00000 0.00000 0.00000 2.10775 A62 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A63 2.07351 -0.00000 0.00000 -0.00000 -0.00000 2.07351 A64 2.08904 -0.00000 0.00000 -0.00000 -0.00000 2.08904 A65 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A66 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A67 2.09603 0.00000 0.00000 -0.00000 -0.00000 2.09603 A68 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A69 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A70 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A71 2.09417 0.00000 0.00000 -0.00000 -0.00000 2.09417 A72 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A73 2.10749 0.00000 0.00000 0.00000 0.00000 2.10749 A74 2.07889 0.00000 0.00000 0.00000 0.00000 2.07889 A75 2.09681 -0.00000 0.00000 -0.00000 -0.00000 2.09681 A76 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 A77 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D2 3.13443 0.00000 0.00000 -0.00000 -0.00000 3.13443 D3 -0.00873 -0.00000 0.00000 -0.00000 -0.00000 -0.00873 D4 3.12197 0.00000 0.00000 0.00000 0.00000 3.12197 D5 -0.84939 0.00000 0.00000 -0.00000 -0.00000 -0.84940 D6 1.68806 -0.00000 0.00000 -0.00000 -0.00000 1.68805 D7 2.91111 0.00000 0.00000 -0.00000 -0.00000 2.91111 D8 -0.00816 0.00000 0.00000 -0.00000 -0.00000 -0.00816 D9 3.13412 0.00000 0.00000 0.00000 0.00000 3.13412 D10 0.00732 -0.00000 0.00000 0.00000 0.00000 0.00732 D11 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13052 D12 -0.00058 -0.00000 0.00000 0.00000 0.00000 -0.00058 D13 3.11971 -0.00000 0.00000 -0.00000 -0.00000 3.11970 D14 0.00553 0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13673 -0.00000 0.00000 -0.00000 -0.00000 -3.13673 D16 -0.00450 0.00000 0.00000 -0.00000 -0.00000 -0.00450 D17 3.13351 -0.00000 0.00000 -0.00000 -0.00000 3.13350 D18 -3.12184 0.00000 0.00000 0.00000 0.00000 -3.12184 D19 0.01617 -0.00000 0.00000 0.00000 0.00000 0.01617 D20 -0.84256 -0.00000 0.00000 -0.00000 -0.00000 -0.84256 D21 -2.99357 -0.00000 0.00000 -0.00000 -0.00000 -2.99357 D22 1.21627 -0.00000 0.00000 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-2.58470 D41 2.44944 -0.00000 0.00000 -0.00001 -0.00001 2.44943 D42 -0.10031 -0.00000 0.00000 -0.00000 -0.00000 -0.10031 D43 0.07800 -0.00000 0.00000 0.00000 0.00000 0.07800 D44 2.67106 -0.00000 0.00000 0.00000 0.00000 2.67106 D45 -2.39296 -0.00000 0.00000 0.00000 0.00000 -2.39296 D46 0.20010 -0.00000 0.00000 -0.00000 -0.00000 0.20010 D47 -2.89970 0.00000 0.00000 0.00001 0.00001 -2.89969 D48 0.25882 0.00000 0.00000 0.00001 0.00001 0.25883 D49 -0.27819 0.00000 0.00000 0.00001 0.00001 -0.27818 D50 2.88034 -0.00000 0.00000 0.00000 0.00000 2.88034 D51 2.27671 0.00000 0.00000 0.00001 0.00001 2.27672 D52 -0.84795 0.00000 0.00000 0.00001 0.00001 -0.84794 D53 0.06504 -0.00000 0.00000 -0.00001 -0.00001 0.06503 D54 3.09162 -0.00000 0.00000 -0.00001 -0.00001 3.09161 D55 -2.50837 -0.00000 0.00000 -0.00001 -0.00001 -2.50838 D56 0.51821 -0.00000 0.00000 -0.00000 -0.00000 0.51820 D57 1.22662 -0.00000 0.00000 -0.00001 -0.00001 1.22661 D58 -2.02999 -0.00000 0.00000 -0.00001 -0.00001 -2.03000 D59 -0.22248 -0.00000 0.00000 -0.00000 -0.00000 -0.22249 D60 -2.56453 -0.00000 0.00000 -0.00000 -0.00000 -2.56453 D61 2.28300 -0.00000 0.00000 0.00000 0.00000 2.28300 D62 -0.05905 -0.00000 0.00000 0.00000 0.00000 -0.05905 D63 3.13257 -0.00000 0.00000 -0.00000 -0.00000 3.13257 D64 -0.20337 -0.00000 0.00000 -0.00000 -0.00000 -0.20337 D65 -0.02615 -0.00000 0.00000 0.00000 0.00000 -0.02615 D66 2.92110 0.00000 0.00000 -0.00000 -0.00000 2.92110 D67 -2.83580 -0.00000 0.00000 -0.00000 -0.00000 -2.83580 D68 0.48865 0.00000 0.00000 -0.00000 -0.00000 0.48865 D69 0.49639 -0.00000 0.00000 -0.00000 -0.00000 0.49639 D70 -2.46235 0.00000 0.00000 -0.00000 -0.00000 -2.46235 D71 -0.26150 0.00000 0.00000 0.00000 0.00000 -0.26150 D72 2.68490 0.00000 0.00000 0.00000 0.00000 2.68490 D73 2.76702 -0.00000 0.00000 0.00000 0.00000 2.76702 D74 -0.25585 -0.00000 0.00000 0.00000 0.00000 -0.25585 D75 -0.07124 -0.00000 0.00000 -0.00001 -0.00001 -0.07125 D76 3.05466 -0.00000 0.00000 -0.00001 -0.00001 3.05465 D77 1.26043 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0.00000 0.00000 0.00000 -0.00693 D96 3.13567 -0.00000 0.00000 -0.00000 -0.00000 3.13567 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D99 3.12443 -0.00000 0.00000 -0.00000 -0.00000 3.12443 D100 -0.01088 -0.00000 0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13395 -0.00000 0.00000 0.00000 0.00000 3.13395 D104 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D105 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D110 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D111 -3.13895 -0.00000 0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.136414D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695311 5.257311 7.294696 2 9 0 -1.100816 8.022687 3.891048 3 9 0 3.912795 9.708379 3.997476 4 8 0 3.114900 5.640130 4.848026 5 1 0 3.295259 5.419606 3.912543 6 7 0 5.250482 7.453936 0.932540 7 7 0 4.383824 6.031063 2.448314 8 7 0 4.972026 7.081498 3.069408 9 7 0 2.056596 7.510309 8.469262 10 7 0 -0.504635 9.396281 15.391868 11 6 0 4.574679 6.304207 1.169911 12 6 0 5.477660 7.916546 2.150268 13 6 0 4.954541 7.172625 4.519300 14 6 0 3.552136 6.930092 5.046565 15 6 0 2.440561 8.033169 4.940792 16 6 0 1.079876 7.561383 4.598067 17 6 0 0.133643 8.438830 4.214321 18 6 0 0.374081 9.858627 4.381675 19 6 0 1.662515 10.257979 4.341438 20 6 0 2.679086 9.399450 4.452145 21 6 0 3.098864 7.552768 6.298599 22 6 0 2.318463 6.883473 7.359222 23 6 0 1.041598 5.476935 8.864625 24 6 0 1.332581 6.725910 9.338971 25 6 0 0.939178 7.282747 10.647940 26 6 0 0.403080 6.470684 11.655026 27 6 0 0.027912 7.009344 12.875153 28 6 0 0.191204 8.379807 13.107591 29 6 0 0.732403 9.200522 12.112262 30 6 0 1.102060 8.651022 10.894654 31 6 0 -0.193630 8.942251 14.371003 32 1 0 4.213540 5.650002 0.389904 33 1 0 5.989133 8.831486 2.408600 34 1 0 0.850602 6.506703 4.674709 35 1 0 -0.454808 10.488598 4.698998 36 1 0 3.738311 8.328390 6.707346 37 1 0 0.478312 4.686877 9.339045 38 1 0 0.285229 5.404489 11.496223 39 1 0 -0.384989 6.373623 13.649991 40 1 0 0.859474 10.261562 12.294691 41 1 0 1.521761 9.280150 10.118963 42 1 0 5.338649 8.148593 4.802712 43 1 0 5.601555 6.395948 4.935109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201005 0.000000 3 F 5.966649 5.290480 0.000000 4 O 2.854467 4.936056 4.232106 0.000000 5 H 3.745014 5.109009 4.333837 0.977900 0.000000 6 N 7.611927 7.029596 4.033082 4.814730 4.103878 7 N 5.595911 6.010767 4.018013 2.742556 1.924271 8 N 5.649565 6.200027 2.980568 2.947870 2.506852 9 N 2.566346 5.584964 5.317316 4.210811 5.164205 10 N 9.356016 11.597890 12.224698 11.763601 12.729023 11 C 6.848339 6.524492 4.474551 4.012540 3.153009 12 C 6.916851 6.805727 3.011918 4.247657 3.755422 13 C 4.689759 6.146923 2.790625 2.416791 2.488864 14 C 3.361561 4.917209 2.991579 1.376442 1.906189 15 C 3.715058 3.693701 2.421496 2.487966 2.935731 16 C 3.599905 2.338396 3.604959 2.809807 3.156750 17 C 4.695698 1.342226 3.992588 4.137898 4.382077 18 C 5.603878 2.405558 3.562679 5.052256 5.334630 19 C 5.807710 3.582650 2.341822 4.867297 5.124418 20 C 5.119104 4.061769 1.350629 3.805146 4.063249 21 C 2.869024 4.863582 3.256425 2.400542 3.206589 22 C 1.742666 5.001750 4.671544 2.913129 3.869966 23 C 1.714717 5.983917 7.059605 4.523084 5.441084 24 C 2.543111 6.105973 6.639592 4.952188 5.916473 25 C 3.989784 7.096808 7.678200 6.408663 7.374821 26 C 4.706869 8.059142 9.024347 7.374215 8.331597 27 C 6.082050 9.111259 10.059336 8.708560 9.671153 28 C 6.767722 9.313512 9.930233 9.180100 10.146272 29 C 6.299607 8.505077 8.730553 8.433374 9.386103 30 C 4.982863 7.368715 7.522585 7.048312 8.000128 31 C 8.198841 10.559263 11.183011 10.608368 11.574141 32 H 7.360152 6.791909 5.438332 4.591509 3.647645 33 H 7.421966 7.288291 2.757654 4.939308 4.599970 34 H 3.023053 2.592366 4.481785 2.430645 2.781911 35 H 6.223105 2.674103 4.491863 6.022680 6.354227 36 H 3.735018 5.607329 3.046015 3.327530 4.058108 37 H 2.446598 6.580421 8.095894 5.294293 6.157840 38 H 4.434277 8.161787 9.376241 7.229183 8.159209 39 H 6.779644 9.923144 11.079828 9.500622 10.453337 40 H 7.123279 8.914960 8.858474 9.049718 9.981883 41 H 4.918317 6.873576 6.585820 6.600804 7.521220 42 H 5.276685 6.504897 2.261504 3.352535 3.523523 43 H 4.703498 6.975537 3.834484 2.600441 2.705159 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185735 6.622384 6.151588 0.000000 10 N 15.683310 14.239287 13.681924 7.618351 0.000000 11 C 1.354596 1.321116 2.090491 7.815110 15.415071 12 C 1.322301 2.200080 1.340816 7.197109 14.605390 13 C 3.609925 2.432666 1.452858 4.910633 12.367700 14 C 4.481516 2.872432 2.438885 3.779967 11.382653 15 C 4.929223 3.741276 3.288779 3.587606 10.943365 16 C 5.553520 4.228402 4.209028 3.992836 11.062715 17 C 6.158095 5.194243 5.153942 4.760717 11.236622 18 C 6.438817 5.870790 5.529520 5.005379 11.054874 19 C 5.688299 5.371802 4.760353 4.974327 11.293851 20 C 4.773334 4.274050 3.541530 4.482585 11.393578 21 C 5.782198 4.334905 3.762779 2.408299 9.953456 22 C 7.086918 5.395307 5.048081 1.301417 8.877358 23 C 9.194629 7.255797 7.183831 2.306760 7.768977 24 C 9.303120 7.567962 7.258059 1.376907 6.866135 25 C 10.630411 8.981435 8.587113 2.459074 5.390405 26 C 11.808293 10.040076 9.744804 3.736847 4.831879 27 C 13.042197 11.342397 10.981899 4.876310 3.509264 28 C 13.216859 11.692512 11.194060 5.074427 2.595252 29 C 12.183996 10.806027 10.209695 4.228682 3.510613 30 C 10.857538 9.432647 8.869866 2.845152 4.833406 31 C 14.575517 13.098802 12.564730 6.476459 1.159755 32 H 2.150321 2.100299 3.131170 8.566748 16.166469 33 H 2.149884 3.228152 2.129233 7.344521 14.527673 34 H 5.853206 4.203180 4.460215 4.106127 11.182300 35 H 7.479686 6.953241 6.611689 5.421462 10.748633 36 H 6.033218 4.881983 4.038736 2.569390 9.724397 37 H 10.054826 8.033805 8.076881 3.349518 7.731840 38 H 11.850964 9.952674 9.787217 4.090808 5.633324 39 H 13.952031 12.179347 11.880548 5.838951 3.490690 40 H 12.500488 11.281370 10.589228 4.861728 3.493137 41 H 10.081110 8.808339 8.150744 2.477882 5.650070 42 H 3.933008 3.307388 2.068199 4.962143 12.158573 43 H 4.154894 2.792877 2.084976 5.128233 12.475230 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057803 3.615144 1.517752 0.000000 15 C 4.665116 4.126086 2.690407 1.569575 0.000000 16 C 5.054344 5.045628 3.894916 2.590704 1.480374 17 C 5.792050 5.752530 4.993731 3.828187 2.452385 18 C 6.371370 5.898930 5.311701 4.372463 2.813405 19 C 5.845647 4.983860 4.515361 3.891363 2.431946 20 C 4.893553 3.915310 3.184487 2.685755 1.470507 21 C 5.480910 4.795795 2.598837 1.469956 1.583599 22 C 6.613141 6.179075 3.885574 2.621547 2.680581 23 C 8.507389 8.409098 6.088378 4.795003 4.887525 24 C 8.799010 8.383122 6.045443 4.836617 4.720225 25 C 10.198404 9.654530 7.327722 6.190907 5.948851 26 C 11.285725 10.871168 8.492768 7.334805 7.188437 27 C 12.577082 12.064241 9.701476 8.585641 8.356027 28 C 12.885308 12.174733 9.894717 8.853117 8.477993 29 C 11.953525 11.108887 8.921429 7.939132 7.463946 30 C 10.589488 9.805591 7.594236 6.569979 6.133661 31 C 14.281627 13.511549 11.255723 10.248156 9.833325 32 H 1.080193 3.135937 4.463113 4.874482 5.434475 33 H 3.149947 1.079563 2.877022 4.063633 4.431892 34 H 5.117945 5.456200 4.160520 2.759678 2.220106 35 H 7.433661 6.950227 6.347364 5.370230 3.804045 36 H 5.954832 4.895091 2.757274 2.179013 2.211792 37 H 9.280664 9.332885 7.031750 5.736356 5.864531 38 H 11.217913 10.982651 8.579408 7.389061 7.384381 39 H 13.429651 12.999803 10.607475 9.477846 9.305266 40 H 12.378374 11.390174 9.314925 8.419291 7.845088 41 H 9.912723 9.000481 6.897962 5.947641 5.404870 42 H 4.145196 2.666201 1.086451 2.176198 2.903670 43 H 3.903794 3.175359 1.093047 2.120814 3.559832 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770733 2.379687 1.349505 0.000000 20 C 2.440749 2.731049 2.351353 1.335195 0.000000 21 C 2.639734 3.731200 4.051669 3.634796 2.644964 22 C 3.101231 4.133156 4.636588 4.574340 3.861513 23 C 4.748674 5.587713 6.304097 6.610836 6.126783 24 C 4.820585 5.534761 5.942004 6.128598 5.730790 25 C 6.057921 6.586112 6.798571 7.010507 6.774628 26 C 7.172750 7.701318 8.023754 8.331768 8.101812 27 C 8.361909 8.778646 8.965345 9.276306 9.148136 28 C 8.594856 8.893652 8.852228 9.085028 9.063441 29 C 7.698742 7.957145 7.766818 7.897407 7.906107 30 C 6.390212 6.753496 6.663869 6.770603 6.674809 31 C 9.951829 10.174416 10.047323 10.284386 10.336598 32 H 5.584072 6.248943 6.956164 6.584512 5.737135 33 H 5.523381 6.140160 6.039608 4.948775 3.931294 34 H 1.082030 2.111659 3.398284 3.852577 3.429413 35 H 3.306665 2.186947 1.088400 2.159651 3.326932 36 H 3.479172 4.384176 4.366739 3.691851 2.712021 37 H 5.576874 6.360719 7.164731 7.577308 7.136773 38 H 7.271052 7.890266 8.394285 8.754669 8.444482 39 H 9.246293 9.672948 9.930917 10.292214 10.156010 40 H 8.159508 8.315141 7.938122 7.993694 8.096898 41 H 5.799114 6.123683 5.879479 5.861379 5.785020 42 H 4.303933 5.246191 5.267677 4.263361 2.959867 43 H 4.681604 5.881408 6.294674 5.548312 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540011 1.475884 0.000000 26 C 6.093396 4.721548 3.030112 2.508630 1.400381 27 C 7.278539 5.973940 4.411368 3.779826 2.421907 28 C 7.449889 6.309357 5.210814 4.270903 2.795154 29 C 6.489523 5.520478 4.950539 3.764978 2.421746 30 C 5.130021 4.135595 3.768223 2.485830 1.399849 31 C 8.828074 7.727499 6.622265 5.706386 4.230650 32 H 6.306798 7.326948 9.050529 9.462732 10.891034 33 H 5.012072 6.463532 8.798374 8.610864 9.787102 34 H 2.964111 3.082724 4.318831 4.694219 6.024084 35 H 4.879181 5.269227 6.686438 6.235538 6.900044 36 H 1.085153 2.128073 4.478494 3.909082 4.945381 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288635 4.841095 2.739096 2.738035 2.162194 39 H 8.220133 6.866030 5.073354 4.653928 3.404737 40 H 6.950220 6.156215 5.889921 4.632596 3.404626 41 H 4.479541 3.740984 4.033406 2.677372 2.146821 42 H 2.758500 4.154250 6.488570 6.216932 7.366934 43 H 3.075841 4.110073 6.089244 6.142232 7.427019 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920407 13.238155 13.615086 12.733349 11.359455 33 H 11.057747 12.182163 12.177373 11.042212 9.794344 34 H 6.994741 8.256922 8.663534 7.911247 6.584000 35 H 8.078734 8.898750 8.693030 7.617420 6.647307 36 H 6.249349 7.317703 7.317632 6.245735 4.958574 37 H 2.924277 4.254500 5.284137 5.303611 4.303885 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406543 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609844 9.729651 9.773467 8.703652 7.437262 43 H 8.496294 9.720393 9.999852 9.115141 7.800448 31 32 33 34 35 31 C 0.000000 32 H 15.024420 0.000000 33 H 13.466177 4.165298 0.000000 34 H 10.051887 5.513877 6.078188 0.000000 35 H 9.798321 7.985849 7.036784 4.190486 0.000000 36 H 8.635312 6.878204 4.878374 3.973540 5.126618 37 H 6.624222 9.745084 9.776400 5.020597 7.487371 38 H 4.583604 11.783133 11.263379 6.933078 8.520451 39 H 2.674758 14.053470 13.154444 9.060910 9.851811 40 H 2.675944 13.200008 11.229129 8.494891 7.711903 41 H 4.597454 10.727453 8.922355 6.146737 5.894336 42 H 11.080983 5.194392 2.573179 4.780665 6.249042 43 H 11.362390 4.810604 3.530625 4.759373 7.313349 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588346 2.281593 0.000000 39 H 8.308010 4.708997 2.455021 0.000000 40 H 6.575962 6.321253 4.955649 4.301348 0.000000 41 H 4.178286 4.774434 4.294951 4.954973 2.477011 42 H 2.494201 7.495642 8.824411 10.685733 8.980946 43 H 3.216650 6.968729 8.502618 10.573002 9.570463 41 42 43 41 H 0.000000 42 H 6.641655 0.000000 43 H 7.199700 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248763 0.0642521 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8927537543 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8586366285 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000001 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1150. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2854 1466. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1150. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2235 212. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001526 -0.000000318 0.000000126 2 9 -0.000000040 -0.000002244 -0.000000064 3 9 -0.000001218 0.000001017 -0.000000114 4 8 0.000001316 0.000000504 0.000000126 5 1 0.000001534 0.000000607 0.000000117 6 7 0.000000297 0.000001764 0.000000191 7 7 0.000001125 0.000001208 0.000000122 8 7 0.000000445 0.000001738 0.000000107 9 7 -0.000000031 0.000000091 0.000000087 10 7 -0.000001482 -0.000001374 -0.000000122 11 6 0.000001025 0.000001340 0.000000096 12 6 -0.000000008 0.000002055 0.000000052 13 6 0.000000354 0.000001740 0.000000127 14 6 0.000000531 0.000000819 0.000000048 15 6 -0.000000100 0.000000038 0.000000073 16 6 0.000000033 -0.000000854 -0.000000063 17 6 -0.000000762 -0.000001394 -0.000000193 18 6 -0.000001280 -0.000001197 -0.000000092 19 6 -0.000001766 -0.000000592 -0.000000109 20 6 -0.000001219 0.000000468 -0.000000098 21 6 0.000000048 0.000000565 -0.000000001 22 6 0.000000449 0.000000053 -0.000000031 23 6 0.000001350 -0.000000619 0.000000043 24 6 0.000000457 -0.000000555 -0.000000004 25 6 0.000000105 -0.000000654 -0.000000035 26 6 0.000000589 -0.000000966 0.000000003 27 6 0.000000207 -0.000001097 -0.000000018 28 6 -0.000000740 -0.000001008 -0.000000052 29 6 -0.000001276 -0.000000744 -0.000000062 30 6 -0.000000835 -0.000000514 -0.000000066 31 6 -0.000001087 -0.000001322 -0.000000286 32 1 0.000001488 0.000001070 0.000000160 33 1 -0.000000673 0.000002304 0.000000073 34 1 0.000000788 -0.000001023 0.000000002 35 1 -0.000001831 -0.000001843 -0.000000185 36 1 -0.000000445 0.000001062 0.000000036 37 1 0.000001852 -0.000000981 0.000000045 38 1 0.000001299 -0.000001039 0.000000035 39 1 0.000000600 -0.000001395 -0.000000043 40 1 -0.000001948 -0.000000642 -0.000000172 41 1 -0.000001232 -0.000000278 -0.000000101 42 1 -0.000000296 0.000002025 0.000000091 43 1 0.000000852 0.000002187 0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002304 RMS 0.000000918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000042 Search for a local minimum. Step number 218 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= -2.14D-11 DEPred=-3.14D-12 R= 6.81D+00 Trust test= 6.81D+00 RLast= 4.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-3.28220642D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99651173D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003028 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24035 -0.00000 0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 -0.00000 0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 0.00000 0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 0.00000 0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 -0.00000 0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 -0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 -0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R14 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R15 2.19162 0.00000 0.00000 0.00000 0.00000 2.19162 R16 2.04127 -0.00000 0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 0.00000 0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 0.00000 0.00000 -0.00000 -0.00000 2.96606 R22 2.77781 -0.00000 0.00000 0.00000 0.00000 2.77782 R23 2.79750 0.00000 0.00000 0.00000 0.00000 2.79750 R24 2.77886 0.00000 0.00000 0.00000 0.00000 2.77886 R25 2.99257 -0.00000 0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 0.00000 0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R28 2.73954 0.00000 0.00000 0.00000 0.00000 2.73955 R29 2.55019 -0.00000 0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 -0.00000 0.00000 -0.00000 -0.00000 2.52315 R32 2.79137 0.00000 0.00000 0.00000 0.00000 2.79137 R33 2.05064 0.00000 0.00000 0.00000 0.00000 2.05064 R34 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R35 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R36 2.78902 0.00000 0.00000 -0.00000 -0.00000 2.78902 R37 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R38 2.64533 0.00000 0.00000 0.00000 0.00000 2.64533 R39 2.61822 -0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 -0.00000 0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R44 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.55370 0.00000 0.00000 -0.00000 -0.00000 1.55370 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79392 0.00000 0.00000 0.00000 0.00000 1.79392 A4 1.79324 -0.00000 0.00000 -0.00000 -0.00000 1.79324 A5 1.90961 0.00000 0.00000 0.00000 0.00000 1.90961 A6 2.09550 -0.00000 0.00000 0.00000 0.00000 2.09550 A7 2.27783 -0.00000 0.00000 -0.00000 -0.00000 2.27783 A8 1.94999 -0.00000 0.00000 -0.00000 -0.00000 1.94999 A9 2.00108 -0.00000 0.00000 -0.00000 -0.00000 2.00108 A10 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A11 2.12379 -0.00000 0.00000 -0.00000 -0.00000 2.12379 A12 1.92690 -0.00000 0.00000 -0.00000 -0.00000 1.92690 A13 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A14 2.14415 0.00000 0.00000 -0.00000 -0.00000 2.14415 A15 1.92601 0.00000 0.00000 0.00000 0.00000 1.92601 A16 1.88853 -0.00000 0.00000 -0.00000 -0.00000 1.88853 A17 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A18 1.96016 -0.00000 0.00000 -0.00000 -0.00000 1.96016 A19 1.87680 -0.00000 0.00000 0.00000 0.00000 1.87680 A20 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A21 1.97487 -0.00000 0.00000 0.00000 0.00000 1.97487 A22 2.00860 -0.00000 0.00000 0.00000 0.00000 2.00860 A23 2.00633 -0.00000 0.00000 0.00000 0.00000 2.00633 A24 2.11608 0.00000 0.00000 -0.00000 -0.00000 2.11608 A25 2.10962 0.00000 0.00000 -0.00000 -0.00000 2.10962 A26 2.02926 0.00000 0.00000 0.00000 0.00000 2.02926 A27 2.16578 0.00000 0.00000 0.00000 0.00000 2.16578 A28 1.94794 -0.00000 0.00000 -0.00000 -0.00000 1.94794 A29 2.07592 -0.00000 0.00000 -0.00001 -0.00001 2.07591 A30 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A31 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A32 2.08174 0.00000 0.00000 -0.00000 -0.00000 2.08174 A33 2.10196 0.00000 0.00000 0.00000 0.00000 2.10196 A34 2.10946 -0.00000 0.00000 0.00000 0.00000 2.10946 A35 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A36 2.08154 -0.00000 0.00000 -0.00000 -0.00000 2.08154 A37 2.03166 0.00000 0.00000 -0.00000 -0.00000 2.03166 A38 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 A39 2.17064 -0.00000 0.00000 0.00000 0.00000 2.17064 A40 2.13431 0.00000 0.00000 0.00000 0.00000 2.13431 A41 2.06297 -0.00000 0.00000 0.00000 0.00000 2.06298 A42 2.11820 0.00000 0.00000 0.00000 0.00000 2.11820 A43 2.09610 -0.00000 0.00000 -0.00001 -0.00001 2.09610 A44 2.19267 -0.00000 0.00000 -0.00000 -0.00000 2.19267 A45 2.02851 0.00000 0.00000 0.00000 0.00000 2.02851 A46 2.13351 -0.00000 0.00000 -0.00000 -0.00000 2.13351 A47 1.92954 -0.00000 0.00000 0.00000 0.00000 1.92954 A48 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A49 1.99225 -0.00000 0.00000 0.00000 0.00000 1.99225 A50 2.19586 -0.00000 0.00000 -0.00000 -0.00000 2.19586 A51 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A52 1.93209 0.00000 0.00000 0.00000 0.00000 1.93209 A53 2.10284 -0.00000 0.00000 0.00000 0.00000 2.10284 A54 2.24820 -0.00000 0.00000 -0.00000 -0.00000 2.24820 A55 1.99670 0.00000 0.00000 0.00000 0.00000 1.99670 A56 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A57 2.20879 -0.00000 0.00000 -0.00000 -0.00000 2.20879 A58 2.11891 0.00000 0.00000 -0.00000 -0.00000 2.11891 A59 2.08757 0.00000 0.00000 0.00000 0.00000 2.08757 A60 2.07671 -0.00000 0.00000 0.00000 0.00000 2.07671 A61 2.10775 -0.00000 0.00000 -0.00000 -0.00000 2.10775 A62 2.10186 0.00000 0.00000 -0.00000 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2.44943 0.00000 0.00000 0.00001 0.00001 2.44945 D42 -0.10031 0.00000 0.00000 0.00001 0.00001 -0.10031 D43 0.07800 0.00000 0.00000 -0.00001 -0.00001 0.07799 D44 2.67106 0.00000 0.00000 -0.00000 -0.00000 2.67105 D45 -2.39296 0.00000 0.00000 -0.00000 -0.00000 -2.39296 D46 0.20010 0.00000 0.00000 0.00000 0.00000 0.20010 D47 -2.89969 -0.00000 0.00000 -0.00002 -0.00002 -2.89971 D48 0.25883 -0.00000 0.00000 -0.00002 -0.00002 0.25881 D49 -0.27818 -0.00000 0.00000 -0.00001 -0.00001 -0.27819 D50 2.88034 0.00000 0.00000 -0.00001 -0.00001 2.88033 D51 2.27672 -0.00000 0.00000 -0.00002 -0.00002 2.27670 D52 -0.84794 -0.00000 0.00000 -0.00002 -0.00002 -0.84796 D53 0.06503 0.00000 0.00000 0.00003 0.00003 0.06506 D54 3.09161 0.00000 0.00000 0.00002 0.00002 3.09164 D55 -2.50838 0.00000 0.00000 0.00002 0.00002 -2.50836 D56 0.51820 0.00000 0.00000 0.00001 0.00001 0.51821 D57 1.22661 0.00000 0.00000 0.00003 0.00003 1.22664 D58 -2.03000 0.00000 0.00000 0.00003 0.00003 -2.02997 D59 -0.22249 0.00000 0.00000 0.00001 0.00001 -0.22248 D60 -2.56453 0.00000 0.00000 0.00001 0.00001 -2.56453 D61 2.28300 0.00000 0.00000 -0.00000 -0.00000 2.28300 D62 -0.05905 0.00000 0.00000 -0.00000 -0.00000 -0.05905 D63 3.13257 0.00000 0.00000 0.00000 0.00000 3.13257 D64 -0.20337 0.00000 0.00000 0.00001 0.00001 -0.20336 D65 -0.02615 0.00000 0.00000 -0.00000 -0.00000 -0.02615 D66 2.92110 -0.00000 0.00000 0.00000 0.00000 2.92110 D67 -2.83580 0.00000 0.00000 0.00000 0.00000 -2.83579 D68 0.48865 -0.00000 0.00000 0.00001 0.00001 0.48866 D69 0.49639 0.00000 0.00000 0.00000 0.00000 0.49639 D70 -2.46235 0.00000 0.00000 0.00001 0.00001 -2.46234 D71 -0.26150 -0.00000 0.00000 -0.00000 -0.00000 -0.26150 D72 2.68490 -0.00000 0.00000 -0.00001 -0.00001 2.68490 D73 2.76702 0.00000 0.00000 -0.00001 -0.00001 2.76701 D74 -0.25585 -0.00000 0.00000 -0.00001 -0.00001 -0.25585 D75 -0.07125 0.00000 0.00000 0.00002 0.00002 -0.07123 D76 3.05465 0.00000 0.00000 0.00002 0.00002 3.05467 D77 1.26042 0.00000 0.00000 0.00002 0.00002 1.26044 D78 -1.89687 0.00000 0.00000 0.00002 0.00002 -1.89685 D79 -2.68651 0.00000 0.00000 0.00002 0.00002 -2.68649 D80 0.43939 0.00000 0.00000 0.00002 0.00002 0.43941 D81 0.00837 -0.00000 0.00000 -0.00000 -0.00000 0.00837 D82 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D83 -3.12118 0.00000 0.00000 0.00000 0.00000 -3.12118 D84 0.01010 -0.00000 0.00000 0.00000 0.00000 0.01010 D85 -2.95282 0.00000 0.00000 0.00001 0.00001 -2.95282 D86 0.18929 0.00000 0.00000 0.00001 0.00001 0.18930 D87 0.19951 0.00000 0.00000 0.00001 0.00001 0.19952 D88 -2.94156 0.00000 0.00000 0.00001 0.00001 -2.94155 D89 -3.13219 0.00000 0.00000 0.00000 0.00000 -3.13219 D90 0.02199 0.00000 0.00000 0.00000 0.00000 0.02199 D91 0.00888 -0.00000 0.00000 -0.00000 -0.00000 0.00888 D92 -3.12012 -0.00000 0.00000 0.00000 0.00000 -3.12012 D93 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D94 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D95 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D96 3.13567 0.00000 0.00000 0.00000 0.00000 3.13567 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D99 3.12443 0.00000 0.00000 -0.00000 -0.00000 3.12443 D100 -0.01088 0.00000 0.00000 -0.00000 -0.00000 -0.01088 D101 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.13954 -0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D104 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D105 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00091 0.00000 0.00000 0.00000 0.00000 0.00092 D110 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 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 0.000030 0.000004 NO Predicted change in Energy=-1.604545D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695340 5.257299 7.294700 2 9 0 -1.100835 8.022721 3.891133 3 9 0 3.912785 9.708374 3.997438 4 8 0 3.114898 5.640129 4.848014 5 1 0 3.295256 5.419605 3.912531 6 7 0 5.250492 7.453919 0.932526 7 7 0 4.383824 6.031054 2.448302 8 7 0 4.972026 7.081491 3.069394 9 7 0 2.056603 7.510306 8.469256 10 7 0 -0.504675 9.396294 15.391839 11 6 0 4.574685 6.304193 1.169899 12 6 0 5.477667 7.916533 2.150253 13 6 0 4.954542 7.172622 4.519285 14 6 0 3.552138 6.930089 5.046554 15 6 0 2.440568 8.033169 4.940795 16 6 0 1.079873 7.561393 4.598090 17 6 0 0.133635 8.438852 4.214382 18 6 0 0.374085 9.858646 4.381754 19 6 0 1.662520 10.257987 4.341484 20 6 0 2.679091 9.399452 4.452151 21 6 0 3.098878 7.552762 6.298595 22 6 0 2.318479 6.883467 7.359220 23 6 0 1.041620 5.476926 8.864625 24 6 0 1.332591 6.725905 9.338965 25 6 0 0.939178 7.282746 10.647930 26 6 0 0.403092 6.470682 11.655022 27 6 0 0.027913 7.009345 12.875144 28 6 0 0.191183 8.379813 13.107571 29 6 0 0.732370 9.200529 12.112236 30 6 0 1.102038 8.651026 10.894634 31 6 0 -0.193661 8.942260 14.370979 32 1 0 4.213547 5.649985 0.389893 33 1 0 5.989143 8.831472 2.408582 34 1 0 0.850596 6.506713 4.674721 35 1 0 -0.454790 10.488617 4.699112 36 1 0 3.738332 8.328379 6.707342 37 1 0 0.478338 4.686866 9.339046 38 1 0 0.285258 5.404484 11.496226 39 1 0 -0.384979 6.373623 13.649986 40 1 0 0.859423 10.261572 12.294658 41 1 0 1.521729 9.280155 10.118939 42 1 0 5.338648 8.148592 4.802695 43 1 0 5.601558 6.395948 4.935097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201002 0.000000 3 F 5.966663 5.290473 0.000000 4 O 2.854466 4.936068 4.232106 0.000000 5 H 3.745015 5.109039 4.333831 0.977900 0.000000 6 N 7.611931 7.029668 4.033077 4.814731 4.103877 7 N 5.595910 6.010821 4.018007 2.742555 1.924271 8 N 5.649562 6.200065 2.980566 2.947870 2.506852 9 N 2.566347 5.584907 5.317336 4.210812 5.164206 10 N 9.356015 11.597774 12.224718 11.763602 12.729024 11 C 6.848342 6.524567 4.474543 4.012541 3.153009 12 C 6.916853 6.805778 3.011917 4.247659 3.755422 13 C 4.689753 6.146937 2.790631 2.416793 2.488865 14 C 3.361560 4.917214 2.991585 1.376442 1.906190 15 C 3.715063 3.693702 2.421498 2.487965 2.935734 16 C 3.599910 2.338396 3.604955 2.809813 3.156766 17 C 4.695696 1.342226 3.992584 4.137906 4.382101 18 C 5.603870 2.405559 3.562678 5.052261 5.334650 19 C 5.807705 3.582647 2.341822 4.867297 5.124428 20 C 5.119109 4.061769 1.350628 3.805147 4.063254 21 C 2.869023 4.863571 3.256445 2.400543 3.206591 22 C 1.742667 5.001723 4.671562 2.913130 3.869967 23 C 1.714717 5.983880 7.059621 4.523084 5.441084 24 C 2.543111 6.105913 6.639611 4.952189 5.916474 25 C 3.989784 7.096727 7.678220 6.408664 7.374822 26 C 4.706869 8.059069 9.024366 7.374216 8.331599 27 C 6.082051 9.111172 10.059356 8.708562 9.671154 28 C 6.767722 9.313407 9.930253 9.180102 10.146273 29 C 6.299606 8.504964 8.730573 8.433375 9.386103 30 C 4.982863 7.368612 7.522605 7.048313 8.000128 31 C 8.198841 10.559152 11.183031 10.608369 11.574142 32 H 7.360157 6.791995 5.438323 4.591510 3.647644 33 H 7.421967 7.288334 2.757659 4.939310 4.599970 34 H 3.023064 2.592368 4.481779 2.430650 2.781923 35 H 6.223088 2.674106 4.491863 6.022680 6.354246 36 H 3.735015 5.607316 3.046047 3.327531 4.058110 37 H 2.446598 6.580386 8.095909 5.294292 6.157840 38 H 4.434278 8.161732 9.376259 7.229185 8.159212 39 H 6.779644 9.923064 11.079847 9.500625 10.453339 40 H 7.123278 8.914836 8.858494 9.049719 9.981883 41 H 4.918317 6.873467 6.585840 6.600805 7.521219 42 H 5.276680 6.504900 2.261514 3.352537 3.523523 43 H 4.703487 6.975551 3.834491 2.600447 2.705165 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185743 6.622388 6.151591 0.000000 10 N 15.683319 14.239291 13.681931 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815117 15.415076 12 C 1.322300 2.200081 1.340816 7.197117 14.605400 13 C 3.609925 2.432666 1.452858 4.910636 12.367708 14 C 4.481521 2.872434 2.438886 3.779968 11.382655 15 C 4.929241 3.741286 3.288786 3.587597 10.943350 16 C 5.553555 4.228430 4.209047 3.992810 11.062670 17 C 6.158157 5.194288 5.153975 4.760667 11.236534 18 C 6.438884 5.870834 5.529552 5.005321 11.054772 19 C 5.688350 5.371833 4.760375 4.974289 11.293786 20 C 4.773360 4.274064 3.541541 4.482576 11.393558 21 C 5.782206 4.334909 3.762781 2.408299 9.953457 22 C 7.086925 5.395310 5.048082 1.301417 8.877357 23 C 9.194634 7.255797 7.183831 2.306760 7.768976 24 C 9.303127 7.567964 7.258061 1.376907 6.866135 25 C 10.630419 8.981437 8.587117 2.459074 5.390405 26 C 11.808300 10.040079 9.744806 3.736847 4.831878 27 C 13.042204 11.342400 10.981903 4.876310 3.509263 28 C 13.216868 11.692515 11.194065 5.074427 2.595252 29 C 12.184006 10.806031 10.209701 4.228683 3.510613 30 C 10.857547 9.432650 8.869872 2.845153 4.833406 31 C 14.575526 13.098805 12.564736 6.476459 1.159756 32 H 2.150321 2.100299 3.131170 8.566755 16.166472 33 H 2.149884 3.228152 2.129233 7.344529 14.527686 34 H 5.853229 4.203199 4.460227 4.106111 11.182266 35 H 7.479759 6.953286 6.611719 5.421385 10.748492 36 H 6.033226 4.881985 4.038737 2.569395 9.724404 37 H 10.054830 8.033804 8.076880 3.349518 7.731839 38 H 11.850969 9.952676 9.787218 4.090806 5.633324 39 H 13.952038 12.179349 11.880551 5.838950 3.490690 40 H 12.500498 11.281374 10.589236 4.861729 3.493136 41 H 10.081120 8.808342 8.150751 2.477884 5.650069 42 H 3.933007 3.307388 2.068199 4.962146 12.158584 43 H 4.154891 2.792878 2.084976 5.128233 12.475241 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057808 3.615148 1.517752 0.000000 15 C 4.665133 4.126099 2.690404 1.569573 0.000000 16 C 5.054380 5.045654 3.894922 2.590707 1.480376 17 C 5.792113 5.752575 4.993741 3.828190 2.452386 18 C 6.371435 5.898978 5.311706 4.372462 2.813404 19 C 5.845694 4.983898 4.515362 3.891360 2.431943 20 C 4.893576 3.915330 3.184487 2.685755 1.470508 21 C 5.480917 4.795801 2.598834 1.469957 1.583599 22 C 6.613147 6.179080 3.885572 2.621548 2.680579 23 C 8.507393 8.409102 6.088376 4.795003 4.887523 24 C 8.799015 8.383128 6.045445 4.836618 4.720218 25 C 10.198409 9.654537 7.327726 6.190908 5.948841 26 C 11.285730 10.871174 8.492771 7.334807 7.188430 27 C 12.577087 12.064249 9.701479 8.585643 8.356017 28 C 12.885313 12.174743 9.894723 8.853119 8.477979 29 C 11.953530 11.108897 8.921438 7.939134 7.463930 30 C 10.589493 9.805601 7.594244 6.569981 6.133646 31 C 14.281632 13.511559 11.255731 10.248158 9.833310 32 H 1.080193 3.135937 4.463113 4.874486 5.434494 33 H 3.149947 1.079563 2.877021 4.063637 4.431903 34 H 5.117971 5.456217 4.160525 2.759680 2.220107 35 H 7.433731 6.950276 6.347364 5.370224 3.804042 36 H 5.954838 4.895096 2.757270 2.179014 2.211793 37 H 9.280666 9.332887 7.031748 5.736356 5.864530 38 H 11.217918 10.982655 8.579407 7.389062 7.384377 39 H 13.429656 12.999809 10.607477 9.477847 9.305258 40 H 12.378380 11.390186 9.314936 8.419294 7.845069 41 H 9.912729 9.000492 6.897972 5.947643 5.404851 42 H 4.145196 2.666201 1.086451 2.176197 2.903663 43 H 3.903793 3.175355 1.093047 2.120814 3.559829 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412946 1.449705 0.000000 19 C 2.770729 2.379684 1.349504 0.000000 20 C 2.440749 2.731050 2.351354 1.335195 0.000000 21 C 2.639730 3.731189 4.051652 3.634783 2.644965 22 C 3.101220 4.133131 4.636557 4.574319 3.861512 23 C 4.748662 5.587684 6.304063 6.610815 6.126782 24 C 4.820561 5.534712 5.941948 6.128562 5.730782 25 C 6.057888 6.586048 6.798497 7.010460 6.774616 26 C 7.172724 7.701261 8.023688 8.331726 8.101803 27 C 8.361877 8.778580 8.965268 9.276258 9.148123 28 C 8.594815 8.893571 8.852135 9.084968 9.063423 29 C 7.698696 7.957056 7.766714 7.897341 7.906086 30 C 6.390168 6.753413 6.663773 6.770542 6.674790 31 C 9.951785 10.174330 10.047224 10.284323 10.336579 32 H 5.584113 6.249014 6.956237 6.584564 5.737159 33 H 5.523403 6.140198 6.039649 4.948809 3.931312 34 H 1.082030 2.111659 3.398285 3.852573 3.429412 35 H 3.306665 2.186948 1.088400 2.159651 3.326932 36 H 3.479169 4.384164 4.366719 3.691838 2.712024 37 H 5.576864 6.360692 7.164700 7.577289 7.136773 38 H 7.271035 7.890224 8.394234 8.754637 8.444477 39 H 9.246264 9.672888 9.930845 10.292169 10.156000 40 H 8.159456 8.315043 7.938007 7.993620 8.096873 41 H 5.799064 6.123592 5.879373 5.861310 5.784998 42 H 4.303932 5.246191 5.267671 4.263353 2.959861 43 H 4.681610 5.881417 6.294675 5.548309 4.218422 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612107 2.217249 1.367337 0.000000 25 C 4.863531 3.588525 2.540011 1.475884 0.000000 26 C 6.093395 4.721547 3.030112 2.508630 1.400381 27 C 7.278538 5.973939 4.411368 3.779826 2.421907 28 C 7.449890 6.309357 5.210814 4.270903 2.795154 29 C 6.489524 5.520479 4.950539 3.764978 2.421746 30 C 5.130022 4.135595 3.768222 2.485830 1.399849 31 C 8.828074 7.727499 6.622264 5.706385 4.230650 32 H 6.306806 7.326955 9.050533 9.462737 10.891039 33 H 5.012078 6.463537 8.798378 8.610871 9.787112 34 H 2.964112 3.082719 4.318826 4.694203 6.024061 35 H 4.879155 5.269184 6.686389 6.235461 6.899942 36 H 1.085153 2.128074 4.478494 3.909086 4.945386 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288634 4.841094 2.739097 2.738034 2.162194 39 H 8.220132 6.866029 5.073355 4.653928 3.404737 40 H 6.950222 6.156216 5.889920 4.632596 3.404626 41 H 4.479543 3.740985 4.033405 2.677372 2.146821 42 H 2.758496 4.154249 6.488569 6.216935 7.366940 43 H 3.075834 4.110068 6.089239 6.142232 7.427023 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721374 32 H 11.920412 13.238160 13.615091 12.733353 11.359459 33 H 11.057754 12.182172 12.177384 11.042226 9.794357 34 H 6.994724 8.256899 8.663504 7.911211 6.583967 35 H 8.078641 8.898642 8.692900 7.617279 6.647176 36 H 6.249351 7.317707 7.317639 6.245745 4.958584 37 H 2.924279 4.254501 5.284136 5.303609 4.303884 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609848 9.729657 9.773476 8.703664 7.437273 43 H 8.496295 9.720397 9.999861 9.115152 7.800458 31 32 33 34 35 31 C 0.000000 32 H 15.024424 0.000000 33 H 13.466190 4.165298 0.000000 34 H 10.051855 5.513906 6.078202 0.000000 35 H 9.798184 7.985931 7.036826 4.190487 0.000000 36 H 8.635319 6.878211 4.878380 3.973542 5.126587 37 H 6.624221 9.745087 9.776403 5.020593 7.487325 38 H 4.583604 11.783138 11.263384 6.933070 8.520378 39 H 2.674757 14.053475 13.154452 9.060891 9.851710 40 H 2.675944 13.200012 11.229145 8.494851 7.711746 41 H 4.597454 10.727457 8.922370 6.146699 5.894195 42 H 11.080993 5.194392 2.573178 4.780664 6.249030 43 H 11.362400 4.810604 3.530619 4.759380 7.313342 36 37 38 39 40 36 H 0.000000 37 H 5.551039 0.000000 38 H 6.588344 2.281596 0.000000 39 H 8.308012 4.708999 2.455022 0.000000 40 H 6.575975 6.321251 4.955649 4.301348 0.000000 41 H 4.178300 4.774432 4.294951 4.954973 2.477011 42 H 2.494197 7.495641 8.824411 10.685737 8.980961 43 H 3.216637 6.968724 8.502615 10.573004 9.570478 41 42 43 41 H 0.000000 42 H 6.641668 0.000000 43 H 7.199713 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248768 0.0642523 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8930978037 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8589806767 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000001 -0.000002 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1312. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2170 428. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3013. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2705 1730. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001482 -0.000000262 0.000000042 2 9 -0.000000258 -0.000002290 -0.000000178 3 9 -0.000001308 0.000001043 0.000000029 4 8 0.000001404 0.000000557 0.000000102 5 1 0.000001517 0.000000662 0.000000143 6 7 0.000000307 0.000001802 0.000000063 7 7 0.000001159 0.000001359 0.000000168 8 7 0.000000507 0.000001654 0.000000093 9 7 0.000000070 -0.000000077 -0.000000062 10 7 -0.000001450 -0.000001417 -0.000000160 11 6 0.000001036 0.000001340 0.000000152 12 6 -0.000000149 0.000001920 0.000000124 13 6 0.000000383 0.000001749 0.000000042 14 6 0.000000488 0.000000767 0.000000103 15 6 -0.000000384 0.000000173 -0.000000071 16 6 0.000000175 -0.000000841 0.000000020 17 6 -0.000000316 -0.000001492 -0.000000019 18 6 -0.000001565 -0.000001422 -0.000000240 19 6 -0.000001589 -0.000000217 -0.000000196 20 6 -0.000001036 0.000000021 0.000000047 21 6 0.000000026 0.000000621 0.000000066 22 6 0.000000433 0.000000158 0.000000097 23 6 0.000001318 -0.000000681 0.000000050 24 6 0.000000519 -0.000000373 0.000000003 25 6 0.000000053 -0.000000651 -0.000000022 26 6 0.000000575 -0.000000962 -0.000000005 27 6 0.000000175 -0.000001146 -0.000000057 28 6 -0.000000717 -0.000001038 -0.000000073 29 6 -0.000001203 -0.000000743 -0.000000099 30 6 -0.000000827 -0.000000524 -0.000000086 31 6 -0.000001133 -0.000001221 -0.000000144 32 1 0.000001473 0.000001087 0.000000127 33 1 -0.000000686 0.000002333 0.000000062 34 1 0.000000792 -0.000000864 0.000000020 35 1 -0.000001860 -0.000001792 -0.000000260 36 1 -0.000000508 0.000001018 0.000000004 37 1 0.000001820 -0.000001032 0.000000090 38 1 0.000001278 -0.000001052 0.000000019 39 1 0.000000568 -0.000001397 -0.000000034 40 1 -0.000001911 -0.000000637 -0.000000147 41 1 -0.000001196 -0.000000297 -0.000000087 42 1 -0.000000297 0.000001998 0.000000078 43 1 0.000000838 0.000002165 0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002333 RMS 0.000000916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000052 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= 3.23D-11 DEPred=-1.60D-11 R=-2.01D+00 Trust test=-2.01D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 0 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-7.25575156D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99651193D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005085 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24034 0.00000 0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 -0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 -0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 -0.00000 0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 -0.00000 0.00000 0.00000 0.00000 2.55982 R8 2.49879 0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 -0.00000 0.00000 0.00000 0.00000 2.19162 R16 2.04127 0.00000 0.00000 0.00000 0.00000 2.04127 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 -0.00000 0.00000 0.00000 0.00000 2.86814 R19 2.05309 -0.00000 0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R21 2.96606 -0.00000 0.00000 0.00001 0.00001 2.96607 R22 2.77782 0.00000 0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 -0.00000 0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 -0.00000 0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 0.00000 0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 -0.00000 0.00000 0.00000 0.00000 2.54414 R27 2.04474 -0.00000 0.00000 -0.00000 -0.00000 2.04474 R28 2.73955 -0.00000 0.00000 -0.00000 -0.00000 2.73954 R29 2.55019 0.00000 0.00000 0.00000 0.00000 2.55020 R30 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R31 2.52315 0.00000 0.00000 0.00000 0.00000 2.52315 R32 2.79137 -0.00000 0.00000 0.00000 0.00000 2.79137 R33 2.05064 -0.00000 0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R36 2.78902 0.00000 0.00000 0.00000 0.00000 2.78902 R37 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R38 2.64533 -0.00000 0.00000 0.00000 0.00000 2.64533 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R41 2.64485 0.00000 0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R43 2.64369 0.00000 0.00000 -0.00000 -0.00000 2.64369 R44 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 R45 2.61928 0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.55370 -0.00000 0.00000 0.00000 0.00000 1.55370 A2 1.86579 -0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79392 -0.00000 0.00000 -0.00000 -0.00000 1.79392 A4 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A5 1.90961 -0.00000 0.00000 -0.00000 -0.00000 1.90961 A6 2.09550 -0.00000 0.00000 -0.00000 -0.00000 2.09550 A7 2.27783 0.00000 0.00000 0.00000 0.00000 2.27783 A8 1.94999 0.00000 0.00000 0.00000 0.00000 1.94999 A9 2.00108 -0.00000 0.00000 -0.00000 -0.00000 2.00108 A10 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A11 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A12 1.92690 0.00000 0.00000 0.00000 0.00000 1.92690 A13 2.21214 -0.00000 0.00000 -0.00000 -0.00000 2.21214 A14 2.14415 -0.00000 0.00000 0.00000 0.00000 2.14415 A15 1.92601 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A16 1.88853 0.00000 0.00000 0.00000 0.00000 1.88853 A17 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A18 1.96016 0.00000 0.00000 0.00000 0.00000 1.96016 A19 1.87680 0.00000 0.00000 -0.00000 -0.00000 1.87680 A20 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A21 1.97487 -0.00000 0.00000 -0.00000 -0.00000 1.97487 A22 2.00860 0.00000 0.00000 -0.00000 -0.00000 2.00859 A23 2.00633 0.00000 0.00000 -0.00000 -0.00000 2.00633 A24 2.11608 -0.00000 0.00000 0.00000 0.00000 2.11608 A25 2.10962 0.00000 0.00000 0.00001 0.00001 2.10963 A26 2.02926 -0.00000 0.00000 -0.00001 -0.00001 2.02926 A27 2.16578 -0.00000 0.00000 -0.00000 -0.00000 2.16578 A28 1.94794 0.00000 0.00000 0.00000 0.00000 1.94794 A29 2.07591 0.00000 0.00000 0.00001 0.00001 2.07592 A30 2.09364 0.00000 0.00000 -0.00000 -0.00000 2.09364 A31 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A32 2.08174 -0.00000 0.00000 0.00000 0.00000 2.08174 A33 2.10196 -0.00000 0.00000 -0.00000 -0.00000 2.10196 A34 2.10946 -0.00000 0.00000 -0.00000 -0.00000 2.10946 A35 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A36 2.08154 0.00000 0.00000 0.00000 0.00000 2.08154 A37 2.03166 -0.00000 0.00000 0.00001 0.00001 2.03167 A38 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 A39 2.17064 0.00000 0.00000 -0.00000 -0.00000 2.17064 A40 2.13431 -0.00000 0.00000 -0.00001 -0.00001 2.13431 A41 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06297 A42 2.11820 -0.00000 0.00000 -0.00000 -0.00000 2.11820 A43 2.09610 0.00000 0.00000 0.00001 0.00001 2.09611 A44 2.19267 0.00000 0.00000 -0.00000 -0.00000 2.19267 A45 2.02851 -0.00000 0.00000 -0.00000 -0.00000 2.02851 A46 2.13351 0.00000 0.00000 0.00000 0.00000 2.13351 A47 1.92954 0.00000 0.00000 -0.00000 -0.00000 1.92954 A48 1.94413 -0.00000 0.00000 -0.00000 -0.00000 1.94413 A49 1.99225 0.00000 0.00000 -0.00000 -0.00000 1.99225 A50 2.19586 0.00000 0.00000 0.00000 0.00000 2.19586 A51 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A52 1.93209 -0.00000 0.00000 -0.00000 -0.00000 1.93209 A53 2.10284 0.00000 0.00000 -0.00000 -0.00000 2.10284 A54 2.24820 0.00000 0.00000 0.00000 0.00000 2.24820 A55 1.99670 -0.00000 0.00000 -0.00000 -0.00000 1.99670 A56 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A57 2.20879 -0.00000 0.00000 0.00000 0.00000 2.20879 A58 2.11891 -0.00000 0.00000 0.00000 0.00000 2.11891 A59 2.08757 0.00000 0.00000 0.00000 0.00000 2.08757 A60 2.07671 0.00000 0.00000 -0.00000 -0.00000 2.07671 A61 2.10775 -0.00000 0.00000 0.00000 0.00000 2.10775 A62 2.10186 -0.00000 0.00000 0.00000 0.00000 2.10186 A63 2.07351 0.00000 0.00000 -0.00000 -0.00000 2.07351 A64 2.08904 0.00000 0.00000 0.00000 0.00000 2.08904 A65 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A66 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A67 2.09603 -0.00000 0.00000 -0.00000 -0.00000 2.09603 A68 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A69 2.09443 0.00000 0.00000 -0.00000 -0.00000 2.09443 A70 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A71 2.09417 -0.00000 0.00000 0.00000 0.00000 2.09417 A72 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A73 2.10749 -0.00000 0.00000 -0.00000 -0.00000 2.10749 A74 2.07889 -0.00000 0.00000 0.00000 0.00000 2.07889 A75 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 A76 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 A77 3.14162 0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D2 3.13443 -0.00000 0.00000 0.00000 0.00000 3.13443 D3 -0.00873 -0.00000 0.00000 -0.00000 -0.00000 -0.00873 D4 3.12197 0.00000 0.00000 0.00000 0.00000 3.12197 D5 -0.84939 0.00000 0.00000 -0.00001 -0.00001 -0.84940 D6 1.68806 -0.00000 0.00000 -0.00002 -0.00002 1.68804 D7 2.91112 0.00000 0.00000 -0.00002 -0.00002 2.91110 D8 -0.00816 -0.00000 0.00000 -0.00000 -0.00000 -0.00816 D9 3.13412 -0.00000 0.00000 -0.00000 -0.00000 3.13411 D10 0.00732 0.00000 0.00000 0.00000 0.00000 0.00732 D11 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13052 D12 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 D13 3.11971 -0.00000 0.00000 -0.00001 -0.00001 3.11970 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13673 0.00000 0.00000 0.00000 0.00000 -3.13673 D16 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D17 3.13351 -0.00000 0.00000 -0.00000 -0.00000 3.13350 D18 -3.12184 0.00000 0.00000 0.00001 0.00001 -3.12184 D19 0.01616 0.00000 0.00000 0.00001 0.00001 0.01617 D20 -0.84256 0.00000 0.00000 0.00000 0.00000 -0.84255 D21 -2.99357 0.00000 0.00000 0.00000 0.00000 -2.99357 D22 1.21627 0.00000 0.00000 0.00000 0.00000 1.21627 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-0.00002 -0.00002 -0.22249 D60 -2.56453 -0.00000 0.00000 -0.00002 -0.00002 -2.56454 D61 2.28300 0.00000 0.00000 0.00001 0.00001 2.28300 D62 -0.05905 -0.00000 0.00000 0.00001 0.00001 -0.05905 D63 3.13257 -0.00000 0.00000 -0.00001 -0.00001 3.13257 D64 -0.20336 -0.00000 0.00000 -0.00001 -0.00001 -0.20337 D65 -0.02615 -0.00000 0.00000 -0.00000 -0.00000 -0.02615 D66 2.92110 0.00000 0.00000 -0.00000 -0.00000 2.92110 D67 -2.83579 -0.00000 0.00000 -0.00001 -0.00001 -2.83580 D68 0.48866 0.00000 0.00000 -0.00001 -0.00001 0.48865 D69 0.49639 -0.00000 0.00000 -0.00001 -0.00001 0.49638 D70 -2.46234 -0.00000 0.00000 -0.00001 -0.00001 -2.46235 D71 -0.26150 0.00000 0.00000 0.00001 0.00001 -0.26149 D72 2.68490 0.00000 0.00000 0.00001 0.00001 2.68491 D73 2.76701 -0.00000 0.00000 0.00002 0.00002 2.76703 D74 -0.25585 0.00000 0.00000 0.00001 0.00001 -0.25584 D75 -0.07123 -0.00000 0.00000 -0.00004 -0.00004 -0.07126 D76 3.05467 -0.00000 0.00000 -0.00004 -0.00004 3.05463 D77 1.26044 -0.00000 0.00000 -0.00003 -0.00003 1.26041 D78 -1.89685 -0.00000 0.00000 -0.00003 -0.00003 -1.89688 D79 -2.68649 -0.00000 0.00000 -0.00003 -0.00003 -2.68652 D80 0.43941 -0.00000 0.00000 -0.00003 -0.00003 0.43938 D81 0.00837 0.00000 0.00000 0.00000 0.00000 0.00837 D82 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D83 -3.12118 -0.00000 0.00000 -0.00000 -0.00000 -3.12118 D84 0.01010 0.00000 0.00000 -0.00000 -0.00000 0.01010 D85 -2.95282 -0.00000 0.00000 -0.00001 -0.00001 -2.95283 D86 0.18930 -0.00000 0.00000 -0.00001 -0.00001 0.18929 D87 0.19952 -0.00000 0.00000 -0.00001 -0.00001 0.19951 D88 -2.94155 -0.00000 0.00000 -0.00001 -0.00001 -2.94156 D89 -3.13219 -0.00000 0.00000 -0.00000 -0.00000 -3.13219 D90 0.02199 -0.00000 0.00000 -0.00000 -0.00000 0.02199 D91 0.00888 0.00000 0.00000 0.00000 0.00000 0.00888 D92 -3.12012 0.00000 0.00000 -0.00000 -0.00000 -3.12012 D93 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D94 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D95 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D96 3.13567 -0.00000 0.00000 -0.00000 -0.00000 3.13567 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D99 3.12443 -0.00000 0.00000 0.00000 0.00000 3.12443 D100 -0.01088 -0.00000 0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D104 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D110 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D111 -3.13895 -0.00000 0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000372 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-4.256301D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695291 5.257319 7.294694 2 9 0 -1.100804 8.022663 3.890992 3 9 0 3.912801 9.708380 3.997497 4 8 0 3.114902 5.640131 4.848035 5 1 0 3.295258 5.419608 3.912551 6 7 0 5.250483 7.453947 0.932551 7 7 0 4.383816 6.031075 2.448320 8 7 0 4.972025 7.081504 3.069418 9 7 0 2.056591 7.510312 8.469267 10 7 0 -0.504607 9.396271 15.391888 11 6 0 4.574672 6.304222 1.169918 12 6 0 5.477664 7.916551 2.150280 13 6 0 4.954541 7.172627 4.519309 14 6 0 3.552134 6.930093 5.046572 15 6 0 2.440556 8.033169 4.940791 16 6 0 1.079877 7.561375 4.598053 17 6 0 0.133648 8.438815 4.214279 18 6 0 0.374078 9.858614 4.381619 19 6 0 1.662511 10.257973 4.341401 20 6 0 2.679083 9.399448 4.452139 21 6 0 3.098853 7.552773 6.298601 22 6 0 2.318451 6.883479 7.359224 23 6 0 1.041582 5.476942 8.864625 24 6 0 1.332573 6.725914 9.338974 25 6 0 0.939178 7.282748 10.647947 26 6 0 0.403076 6.470685 11.655031 27 6 0 0.027914 7.009342 12.875161 28 6 0 0.191218 8.379803 13.107605 29 6 0 0.732422 9.200518 12.112278 30 6 0 1.102072 8.651021 10.894667 31 6 0 -0.193607 8.942243 14.371021 32 1 0 4.213528 5.650021 0.389909 33 1 0 5.989143 8.831487 2.408615 34 1 0 0.850604 6.506696 4.674706 35 1 0 -0.454821 10.488587 4.698915 36 1 0 3.738297 8.328398 6.707349 37 1 0 0.478294 4.686885 9.339043 38 1 0 0.285215 5.404492 11.496222 39 1 0 -0.384990 6.373620 13.649996 40 1 0 0.859502 10.261555 12.294713 41 1 0 1.521776 9.280149 10.118978 42 1 0 5.338650 8.148593 4.802726 43 1 0 5.601552 6.395947 4.935118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201006 0.000000 3 F 5.966641 5.290484 0.000000 4 O 2.854467 4.936048 4.232104 0.000000 5 H 3.745013 5.108984 4.333837 0.977900 0.000000 6 N 7.611926 7.029556 4.033083 4.814732 4.103881 7 N 5.595909 6.010722 4.018007 2.742555 1.924272 8 N 5.649566 6.200002 2.980565 2.947870 2.506854 9 N 2.566346 5.585002 5.317306 4.210810 5.164203 10 N 9.356015 11.597968 12.224690 11.763600 12.729022 11 C 6.848337 6.524440 4.474547 4.012541 3.153011 12 C 6.916853 6.805702 3.011919 4.247659 3.755425 13 C 4.689762 6.146913 2.790619 2.416790 2.488865 14 C 3.361561 4.917205 2.991574 1.376442 1.906188 15 C 3.715054 3.693700 2.421495 2.487967 2.935727 16 C 3.599900 2.338396 3.604962 2.809803 3.156737 17 C 4.695700 1.342226 3.992591 4.137892 4.382057 18 C 5.603885 2.405558 3.562679 5.052253 5.334613 19 C 5.807715 3.582651 2.341821 4.867297 5.124407 20 C 5.119101 4.061769 1.350629 3.805145 4.063243 21 C 2.869024 4.863590 3.256414 2.400542 3.206587 22 C 1.742667 5.001768 4.671534 2.913129 3.869964 23 C 1.714717 5.983940 7.059597 4.523084 5.441083 24 C 2.543111 6.106013 6.639583 4.952187 5.916471 25 C 3.989784 7.096862 7.678191 6.408662 7.374820 26 C 4.706868 8.059193 9.024338 7.374213 8.331595 27 C 6.082050 9.111318 10.059328 8.708558 9.671151 28 C 6.767722 9.313583 9.930225 9.180099 10.146271 29 C 6.299607 8.505152 8.730545 8.433374 9.386103 30 C 4.982863 7.368783 7.522577 7.048312 8.000127 31 C 8.198841 10.559339 11.183003 10.608366 11.574140 32 H 7.360149 6.791844 5.438327 4.591510 3.647646 33 H 7.421968 7.288277 2.757659 4.939310 4.599974 34 H 3.023041 2.592365 4.481790 2.430642 2.781901 35 H 6.223118 2.674100 4.491862 6.022680 6.354211 36 H 3.735020 5.607338 3.045998 3.327529 4.058107 37 H 2.446598 6.580443 8.095886 5.294293 6.157839 38 H 4.434277 8.161826 9.376232 7.229180 8.159206 39 H 6.779643 9.923200 11.079819 9.500620 10.453335 40 H 7.123279 8.915041 8.858467 9.049719 9.981883 41 H 4.918318 6.873646 6.585812 6.600805 7.521220 42 H 5.276688 6.504897 2.261498 3.352535 3.523524 43 H 4.703504 6.975527 3.834478 2.600437 2.705157 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185732 6.622380 6.151585 0.000000 10 N 15.683307 14.239283 13.681920 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815106 15.415067 12 C 1.322300 2.200080 1.340816 7.197108 14.605386 13 C 3.609925 2.432666 1.452858 4.910632 12.367694 14 C 4.481515 2.872428 2.438884 3.779966 11.382651 15 C 4.929216 3.741263 3.288775 3.587611 10.943376 16 C 5.553503 4.228378 4.209016 3.992852 11.062744 17 C 6.158060 5.194203 5.153920 4.760750 11.236682 18 C 6.438775 5.870750 5.529497 5.005421 11.054948 19 C 5.688265 5.371771 4.760334 4.974356 11.293901 20 C 4.773318 4.274031 3.541520 4.482593 11.393595 21 C 5.782194 4.334900 3.762777 2.408299 9.953456 22 C 7.086915 5.395303 5.048080 1.301417 8.877357 23 C 9.194628 7.255795 7.183831 2.306760 7.768977 24 C 9.303118 7.567958 7.258057 1.376907 6.866135 25 C 10.630409 8.981431 8.587111 2.459074 5.390405 26 C 11.808291 10.040073 9.744801 3.736848 4.831878 27 C 13.042194 11.342393 10.981896 4.876310 3.509263 28 C 13.216856 11.692508 11.194056 5.074427 2.595252 29 C 12.183993 10.806023 10.209691 4.228682 3.510613 30 C 10.857535 9.432642 8.869862 2.845152 4.833406 31 C 14.575514 13.098797 12.564726 6.476459 1.159756 32 H 2.150321 2.100299 3.131170 8.566743 16.166464 33 H 2.149884 3.228152 2.129233 7.344520 14.527669 34 H 5.853199 4.203164 4.460209 4.106135 11.182318 35 H 7.479641 6.953200 6.611666 5.421518 10.748735 36 H 6.033213 4.881979 4.038734 2.569388 9.724392 37 H 10.054826 8.033804 8.076882 3.349518 7.731839 38 H 11.850962 9.952671 9.787216 4.090808 5.633324 39 H 13.952028 12.179343 11.880545 5.838951 3.490690 40 H 12.500484 11.281365 10.589223 4.861728 3.493136 41 H 10.081107 8.808334 8.150740 2.477882 5.650070 42 H 3.933009 3.307388 2.068200 4.962140 12.158565 43 H 4.154895 2.792879 2.084977 5.128232 12.475222 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057800 3.615144 1.517752 0.000000 15 C 4.665104 4.126084 2.690408 1.569577 0.000000 16 C 5.054319 5.045619 3.894912 2.590702 1.480373 17 C 5.792005 5.752508 4.993724 3.828184 2.452385 18 C 6.371321 5.898904 5.311697 4.372464 2.813406 19 C 5.845608 4.983840 4.515360 3.891365 2.431949 20 C 4.893532 3.915302 3.184486 2.685755 1.470507 21 C 5.480904 4.795794 2.598839 1.469956 1.583599 22 C 6.613137 6.179074 3.885575 2.621547 2.680582 23 C 8.507387 8.409098 6.088379 4.795003 4.887525 24 C 8.799006 8.383121 6.045442 4.836616 4.720229 25 C 10.198401 9.654528 7.327719 6.190906 5.948858 26 C 11.285722 10.871166 8.492766 7.334804 7.188442 27 C 12.577079 12.064239 9.701472 8.585640 8.356033 28 C 12.885304 12.174730 9.894712 8.853116 8.478002 29 C 11.953521 11.108883 8.921424 7.939131 7.463957 30 C 10.589484 9.805588 7.594232 6.569978 6.133672 31 C 14.281623 13.511545 11.255718 10.248154 9.833335 32 H 1.080193 3.135937 4.463113 4.874478 5.434459 33 H 3.149947 1.079563 2.877022 4.063635 4.431895 34 H 5.117931 5.456198 4.160518 2.759676 2.220106 35 H 7.433608 6.950200 6.347365 5.370235 3.804048 36 H 5.954826 4.895088 2.757276 2.179012 2.211791 37 H 9.280663 9.332885 7.031751 5.736356 5.864530 38 H 11.217910 10.982650 8.579406 7.389060 7.384384 39 H 13.429647 12.999801 10.607471 9.477844 9.305272 40 H 12.378370 11.390170 9.314919 8.419291 7.845101 41 H 9.912719 9.000478 6.897958 5.947640 5.404882 42 H 4.145197 2.666202 1.086450 2.176199 2.903675 43 H 3.903796 3.175359 1.093047 2.120813 3.559835 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770735 2.379688 1.349505 0.000000 20 C 2.440750 2.731049 2.351352 1.335196 0.000000 21 C 2.639735 3.731207 4.051682 3.634807 2.644964 22 C 3.101238 4.133172 4.636610 4.574356 3.861515 23 C 4.748680 5.587732 6.304122 6.610852 6.126785 24 C 4.820600 5.534795 5.942045 6.128625 5.730797 25 C 6.057941 6.586156 6.798625 7.010543 6.774639 26 C 7.172768 7.701358 8.023804 8.331801 8.101821 27 C 8.361930 8.778692 8.965402 9.276345 9.148147 28 C 8.594882 8.893707 8.852296 9.085073 9.063456 29 C 7.698772 7.957205 7.766891 7.897456 7.906124 30 C 6.390240 6.753552 6.663937 6.770649 6.674824 31 C 9.951857 10.174474 10.047395 10.284435 10.336614 32 H 5.584042 6.248888 6.956104 6.584466 5.737110 33 H 5.523379 6.140149 6.039594 4.948764 3.931293 34 H 1.082030 2.111658 3.398284 3.852578 3.429414 35 H 3.306665 2.186946 1.088400 2.159651 3.326932 36 H 3.479173 4.384185 4.366756 3.691864 2.712020 37 H 5.576879 6.360736 7.164754 7.577323 7.136774 38 H 7.271064 7.890297 8.394325 8.754696 8.444488 39 H 9.246311 9.672992 9.930971 10.292250 10.156021 40 H 8.159541 8.315206 7.938202 7.993748 8.096917 41 H 5.799144 6.123742 5.879552 5.861429 5.785038 42 H 4.303935 5.246193 5.267683 4.263367 2.959872 43 H 4.681600 5.881402 6.294673 5.548314 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540011 1.475885 0.000000 26 C 6.093396 4.721548 3.030112 2.508630 1.400381 27 C 7.278539 5.973940 4.411368 3.779826 2.421907 28 C 7.449889 6.309357 5.210815 4.270903 2.795154 29 C 6.489523 5.520478 4.950540 3.764978 2.421746 30 C 5.130021 4.135595 3.768223 2.485830 1.399849 31 C 8.828074 7.727499 6.622265 5.706385 4.230650 32 H 6.306791 7.326943 9.050526 9.462728 10.891030 33 H 5.012073 6.463532 8.798375 8.610863 9.787101 34 H 2.964108 3.082723 4.318830 4.694226 6.024095 35 H 4.879200 5.269259 6.686474 6.235594 6.900117 36 H 1.085153 2.128073 4.478494 3.909081 4.945378 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288636 4.841095 2.739095 2.738035 2.162194 39 H 8.220133 6.866030 5.073354 4.653928 3.404737 40 H 6.950220 6.156215 5.889921 4.632596 3.404626 41 H 4.479541 3.740985 4.033407 2.677372 2.146821 42 H 2.758502 4.154251 6.488570 6.216930 7.366930 43 H 3.075846 4.110077 6.089247 6.142232 7.427016 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454822 3.721374 32 H 11.920403 13.238151 13.615082 12.733345 11.359450 33 H 11.057746 12.182161 12.177370 11.042209 9.794341 34 H 6.994749 8.256933 8.663550 7.911266 6.584018 35 H 8.078803 8.898830 8.693123 7.617521 6.647398 36 H 6.249348 7.317701 7.317628 6.245729 4.958569 37 H 2.924277 4.254500 5.284137 5.303611 4.303886 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609840 9.729646 9.773460 8.703645 7.437256 43 H 8.496292 9.720390 9.999847 9.115134 7.800443 31 32 33 34 35 31 C 0.000000 32 H 15.024415 0.000000 33 H 13.466173 4.165298 0.000000 34 H 10.051905 5.513858 6.078191 0.000000 35 H 9.798420 7.985783 7.036769 4.190485 0.000000 36 H 8.635308 6.878197 4.878373 3.973538 5.126642 37 H 6.624222 9.745082 9.776401 5.020595 7.487405 38 H 4.583604 11.783129 11.263379 6.933081 8.520508 39 H 2.674757 14.053466 13.154442 9.060919 9.851887 40 H 2.675944 13.200004 11.229125 8.494913 7.712012 41 H 4.597454 10.727449 8.922353 6.146757 5.894433 42 H 11.080975 5.194392 2.573180 4.780666 6.249052 43 H 11.362383 4.810607 3.530623 4.759368 7.313353 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588346 2.281591 0.000000 39 H 8.308009 4.708997 2.455021 0.000000 40 H 6.575956 6.321253 4.955649 4.301348 0.000000 41 H 4.178279 4.774434 4.294951 4.954973 2.477011 42 H 2.494203 7.495642 8.824409 10.685728 8.980938 43 H 3.216658 6.968732 8.502618 10.572999 9.570455 41 42 43 41 H 0.000000 42 H 6.641648 0.000000 43 H 7.199695 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248760 0.0642520 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8925256271 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8584085025 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000001 0.000002 -0.000004 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3191. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3007 2913. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3191. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2371 1969. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001594 -0.000000274 0.000000115 2 9 -0.000000213 -0.000002307 -0.000000100 3 9 -0.000001366 0.000001049 -0.000000012 4 8 0.000001277 0.000000573 0.000000125 5 1 0.000001546 0.000000542 0.000000116 6 7 0.000000232 0.000001778 0.000000093 7 7 0.000001211 0.000001184 0.000000097 8 7 0.000000428 0.000001719 0.000000119 9 7 -0.000000017 0.000000006 -0.000000007 10 7 -0.000001450 -0.000001386 -0.000000158 11 6 0.000001037 0.000001356 0.000000157 12 6 0.000000028 0.000002026 0.000000093 13 6 0.000000252 0.000001736 0.000000214 14 6 0.000000460 0.000000904 0.000000058 15 6 -0.000000148 0.000000119 0.000000024 16 6 0.000000017 -0.000000710 -0.000000051 17 6 -0.000000409 -0.000001433 -0.000000178 18 6 -0.000001313 -0.000001177 -0.000000088 19 6 -0.000001684 -0.000000648 -0.000000030 20 6 -0.000001204 0.000000294 -0.000000244 21 6 0.000000057 0.000000548 0.000000041 22 6 0.000000524 0.000000125 -0.000000049 23 6 0.000001320 -0.000000666 0.000000056 24 6 0.000000451 -0.000000460 0.000000040 25 6 0.000000109 -0.000000616 -0.000000030 26 6 0.000000572 -0.000000962 -0.000000024 27 6 0.000000200 -0.000001143 -0.000000009 28 6 -0.000000712 -0.000001055 -0.000000125 29 6 -0.000001240 -0.000000708 -0.000000120 30 6 -0.000000815 -0.000000562 -0.000000086 31 6 -0.000001165 -0.000001249 -0.000000098 32 1 0.000001513 0.000001065 0.000000171 33 1 -0.000000649 0.000002345 0.000000084 34 1 0.000000783 -0.000001031 -0.000000035 35 1 -0.000001817 -0.000001826 -0.000000153 36 1 -0.000000498 0.000001020 0.000000024 37 1 0.000001825 -0.000001009 0.000000060 38 1 0.000001287 -0.000001044 0.000000033 39 1 0.000000592 -0.000001395 -0.000000035 40 1 -0.000001943 -0.000000632 -0.000000159 41 1 -0.000001237 -0.000000282 -0.000000096 42 1 -0.000000322 0.000001985 0.000000063 43 1 0.000000889 0.000002201 0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002345 RMS 0.000000918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000046 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= -4.55D-13 DEPred=-4.26D-11 R= 1.07D-02 Trust test= 1.07D-02 RLast= 1.80D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-3.63585598D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59479 0.40521 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001726 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 -0.00000 -0.00000 -0.00000 3.29316 R2 3.24034 0.00000 0.00000 0.00000 0.00000 3.24035 R3 2.53644 0.00000 -0.00000 0.00000 -0.00000 2.53644 R4 2.55232 -0.00000 -0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 0.00000 -0.00000 0.00000 -0.00000 1.84796 R6 2.60110 0.00000 0.00000 -0.00000 0.00000 2.60110 R7 2.55982 0.00000 -0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 0.00000 -0.00000 0.00000 0.00000 2.49879 R9 2.55997 0.00000 0.00000 -0.00000 0.00000 2.55997 R10 2.49655 -0.00000 -0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 -0.00000 -0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 0.00000 0.00000 -0.00000 0.00000 2.45932 R14 2.60198 0.00000 0.00000 -0.00000 0.00000 2.60198 R15 2.19162 0.00000 -0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 -0.00000 -0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 -0.00000 -0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 -0.00000 0.00000 -0.00000 0.00000 2.05309 R20 2.06556 -0.00000 -0.00000 0.00000 0.00000 2.06556 R21 2.96607 0.00000 -0.00000 -0.00000 -0.00000 2.96607 R22 2.77781 -0.00000 0.00000 -0.00000 0.00000 2.77781 R23 2.79750 0.00000 0.00000 -0.00000 0.00000 2.79750 R24 2.77886 -0.00000 0.00000 -0.00000 0.00000 2.77886 R25 2.99257 -0.00000 0.00000 0.00000 0.00000 2.99257 R26 2.54414 -0.00000 -0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R28 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R29 2.55020 -0.00000 -0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 -0.00000 -0.00000 0.00000 -0.00000 2.05678 R31 2.52315 -0.00000 -0.00000 -0.00000 -0.00000 2.52315 R32 2.79137 -0.00000 -0.00000 -0.00000 -0.00000 2.79137 R33 2.05064 -0.00000 0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 0.00000 -0.00000 0.00000 -0.00000 2.58389 R35 2.04104 0.00000 -0.00000 0.00000 0.00000 2.04104 R36 2.78902 0.00000 -0.00000 0.00000 -0.00000 2.78902 R37 2.64634 0.00000 -0.00000 0.00000 -0.00000 2.64634 R38 2.64533 -0.00000 -0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04918 -0.00000 -0.00000 0.00000 0.00000 2.04918 R41 2.64485 -0.00000 0.00000 -0.00000 0.00000 2.64485 R42 2.04842 -0.00000 -0.00000 0.00000 0.00000 2.04842 R43 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R44 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 R47 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.55370 0.00000 -0.00000 0.00000 0.00000 1.55370 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79392 0.00000 0.00000 -0.00000 -0.00000 1.79392 A4 1.79324 -0.00000 -0.00000 -0.00000 -0.00000 1.79324 A5 1.90961 0.00000 0.00000 0.00000 0.00000 1.90961 A6 2.09550 0.00000 0.00000 -0.00000 0.00000 2.09550 A7 2.27783 -0.00000 -0.00000 0.00000 -0.00000 2.27783 A8 1.94999 0.00000 -0.00000 0.00000 0.00000 1.94999 A9 2.00108 0.00000 0.00000 0.00000 0.00000 2.00108 A10 2.15832 0.00000 0.00000 -0.00000 -0.00000 2.15832 A11 2.12379 -0.00000 -0.00000 -0.00000 -0.00000 2.12379 A12 1.92690 -0.00000 -0.00000 0.00000 -0.00000 1.92690 A13 2.21214 0.00000 0.00000 -0.00000 0.00000 2.21214 A14 2.14415 0.00000 -0.00000 0.00000 0.00000 2.14415 A15 1.92600 0.00000 0.00000 0.00000 0.00000 1.92601 A16 1.88853 -0.00000 -0.00000 -0.00000 -0.00000 1.88853 A17 1.90492 -0.00000 -0.00000 -0.00000 -0.00000 1.90492 A18 1.96016 -0.00000 -0.00000 -0.00000 -0.00000 1.96016 A19 1.87680 0.00000 0.00000 0.00000 0.00000 1.87680 A20 1.90688 0.00000 -0.00000 -0.00000 -0.00000 1.90688 A21 1.97487 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00091 D110 3.14149 -0.00000 -0.00000 0.00000 0.00000 3.14149 D111 -3.13895 0.00000 0.00000 -0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 -0.00000 -0.00000 -0.00000 0.00163 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 0.000017 0.000004 NO Predicted change in Energy=-1.548023D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695302 5.257314 7.294693 2 9 0 -1.100817 8.022683 3.891038 3 9 0 3.912791 9.708380 3.997473 4 8 0 3.114899 5.640131 4.848027 5 1 0 3.295260 5.419606 3.912545 6 7 0 5.250491 7.453934 0.932544 7 7 0 4.383826 6.031064 2.448317 8 7 0 4.972028 7.081499 3.069411 9 7 0 2.056593 7.510311 8.469262 10 7 0 -0.504621 9.396277 15.391875 11 6 0 4.574686 6.304207 1.169914 12 6 0 5.477666 7.916545 2.150272 13 6 0 4.954540 7.172627 4.519303 14 6 0 3.552133 6.930093 5.046565 15 6 0 2.440558 8.033170 4.940789 16 6 0 1.079874 7.561381 4.598062 17 6 0 0.133641 8.438828 4.214313 18 6 0 0.374077 9.858625 4.381668 19 6 0 1.662510 10.257978 4.341431 20 6 0 2.679083 9.399450 4.452141 21 6 0 3.098858 7.552771 6.298597 22 6 0 2.318457 6.883476 7.359221 23 6 0 1.041591 5.476938 8.864623 24 6 0 1.332576 6.725912 9.338970 25 6 0 0.939177 7.282748 10.647941 26 6 0 0.403079 6.470685 11.655027 27 6 0 0.027914 7.009343 12.875155 28 6 0 0.191210 8.379805 13.107594 29 6 0 0.732409 9.200521 12.112266 30 6 0 1.102062 8.651022 10.894657 31 6 0 -0.193619 8.942248 14.371009 32 1 0 4.213548 5.650001 0.389906 33 1 0 5.989140 8.831484 2.408605 34 1 0 0.850600 6.506702 4.674703 35 1 0 -0.454813 10.488596 4.698988 36 1 0 3.738304 8.328394 6.707346 37 1 0 0.478305 4.686880 9.339042 38 1 0 0.285226 5.404490 11.496221 39 1 0 -0.384987 6.373621 13.649993 40 1 0 0.859482 10.261560 12.294697 41 1 0 1.521762 9.280151 10.118966 42 1 0 5.338646 8.148596 4.802716 43 1 0 5.601553 6.395952 4.935115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201002 0.000000 3 F 5.966649 5.290479 0.000000 4 O 2.854467 4.936056 4.232106 0.000000 5 H 3.745014 5.109008 4.333836 0.977900 0.000000 6 N 7.611928 7.029600 4.033082 4.814731 4.103879 7 N 5.595911 6.010766 4.018011 2.742556 1.924272 8 N 5.649565 6.200028 2.980568 2.947870 2.506853 9 N 2.566346 5.584970 5.317318 4.210811 5.164205 10 N 9.356016 11.597907 12.224702 11.763601 12.729023 11 C 6.848340 6.524494 4.474549 4.012541 3.153010 12 C 6.916853 6.805731 3.011919 4.247658 3.755423 13 C 4.689760 6.146923 2.790625 2.416791 2.488865 14 C 3.361561 4.917209 2.991579 1.376442 1.906189 15 C 3.715056 3.693701 2.421496 2.487966 2.935731 16 C 3.599903 2.338396 3.604959 2.809807 3.156750 17 C 4.695695 1.342226 3.992588 4.137898 4.382077 18 C 5.603875 2.405559 3.562678 5.052256 5.334630 19 C 5.807708 3.582649 2.341822 4.867297 5.124418 20 C 5.119103 4.061769 1.350629 3.805146 4.063249 21 C 2.869024 4.863582 3.256426 2.400542 3.206589 22 C 1.742666 5.001752 4.671545 2.913129 3.869966 23 C 1.714717 5.983918 7.059606 4.523084 5.441084 24 C 2.543111 6.105979 6.639594 4.952188 5.916473 25 C 3.989784 7.096817 7.678203 6.408663 7.374821 26 C 4.706869 8.059151 9.024349 7.374214 8.331596 27 C 6.082051 9.111270 10.059339 8.708559 9.671153 28 C 6.767722 9.313526 9.930236 9.180100 10.146272 29 C 6.299607 8.505092 8.730556 8.433374 9.386104 30 C 4.982863 7.368728 7.522589 7.048313 8.000128 31 C 8.198841 10.559280 11.183014 10.608367 11.574141 32 H 7.360153 6.791909 5.438330 4.591510 3.647645 33 H 7.421967 7.288296 2.757657 4.939309 4.599972 34 H 3.023051 2.592366 4.481785 2.430645 2.781909 35 H 6.223101 2.674103 4.491863 6.022680 6.354227 36 H 3.735018 5.607329 3.046017 3.327530 4.058108 37 H 2.446598 6.580422 8.095895 5.294293 6.157840 38 H 4.434277 8.161793 9.376243 7.229182 8.159209 39 H 6.779644 9.923155 11.079830 9.500622 10.453337 40 H 7.123279 8.914977 8.858478 9.049719 9.981884 41 H 4.918317 6.873589 6.585824 6.600805 7.521221 42 H 5.276686 6.504898 2.261505 3.352536 3.523523 43 H 4.703499 6.975537 3.834484 2.600441 2.705160 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185736 6.622384 6.151587 0.000000 10 N 15.683311 14.239286 13.681922 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815111 15.415072 12 C 1.322300 2.200080 1.340816 7.197110 14.605389 13 C 3.609925 2.432666 1.452858 4.910632 12.367695 14 C 4.481517 2.872431 2.438885 3.779967 11.382652 15 C 4.929225 3.741275 3.288780 3.587608 10.943370 16 C 5.553523 4.228401 4.209029 3.992841 11.062724 17 C 6.158099 5.194242 5.153943 4.760722 11.236635 18 C 6.438820 5.870789 5.529521 5.005384 11.054888 19 C 5.688302 5.371801 4.760353 4.974330 11.293861 20 C 4.773336 4.274048 3.541530 4.482588 11.393584 21 C 5.782198 4.334904 3.762779 2.408299 9.953455 22 C 7.086919 5.395307 5.048081 1.301417 8.877357 23 C 9.194631 7.255797 7.183831 2.306760 7.768977 24 C 9.303121 7.567961 7.258058 1.376907 6.866135 25 C 10.630412 8.981434 8.587112 2.459074 5.390405 26 C 11.808294 10.040076 9.744802 3.736847 4.831878 27 C 13.042198 11.342396 10.981897 4.876310 3.509263 28 C 13.216861 11.692511 11.194058 5.074427 2.595252 29 C 12.183998 10.806027 10.209693 4.228682 3.510613 30 C 10.857539 9.432646 8.869865 2.845152 4.833406 31 C 14.575519 13.098801 12.564728 6.476459 1.159756 32 H 2.150321 2.100299 3.131170 8.566749 16.166471 33 H 2.149884 3.228152 2.129233 7.344521 14.527671 34 H 5.853208 4.203179 4.460215 4.106132 11.182309 35 H 7.479691 6.953240 6.611689 5.421467 10.748649 36 H 6.033218 4.881982 4.038736 2.569389 9.724394 37 H 10.054827 8.033805 8.076882 3.349518 7.731840 38 H 11.850964 9.952673 9.787216 4.090808 5.633324 39 H 13.952031 12.179346 11.880547 5.838951 3.490690 40 H 12.500489 11.281370 10.589226 4.861728 3.493136 41 H 10.081112 8.808339 8.150743 2.477882 5.650070 42 H 3.933008 3.307388 2.068199 4.962141 12.158568 43 H 4.154894 2.792878 2.084976 5.128229 12.475222 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057804 3.615145 1.517752 0.000000 15 C 4.665117 4.126089 2.690407 1.569575 0.000000 16 C 5.054344 5.045631 3.894916 2.590704 1.480374 17 C 5.792051 5.752534 4.993731 3.828187 2.452385 18 C 6.371371 5.898934 5.311701 4.372463 2.813405 19 C 5.845648 4.983864 4.515361 3.891363 2.431946 20 C 4.893553 3.915313 3.184487 2.685755 1.470507 21 C 5.480910 4.795796 2.598837 1.469956 1.583599 22 C 6.613142 6.179076 3.885573 2.621547 2.680582 23 C 8.507390 8.409099 6.088378 4.795003 4.887525 24 C 8.799010 8.383123 6.045442 4.836617 4.720227 25 C 10.198405 9.654530 7.327720 6.190906 5.948854 26 C 11.285726 10.871168 8.492766 7.334805 7.188440 27 C 12.577083 12.064241 9.701472 8.585641 8.356030 28 C 12.885309 12.174733 9.894713 8.853116 8.477997 29 C 11.953526 11.108887 8.921425 7.939132 7.463951 30 C 10.589489 9.805591 7.594233 6.569979 6.133665 31 C 14.281628 13.511548 11.255719 10.248155 9.833329 32 H 1.080193 3.135937 4.463113 4.874482 5.434475 33 H 3.149947 1.079563 2.877021 4.063635 4.431896 34 H 5.117945 5.456202 4.160520 2.759678 2.220106 35 H 7.433663 6.950231 6.347365 5.370230 3.804045 36 H 5.954831 4.895091 2.757274 2.179013 2.211792 37 H 9.280665 9.332886 7.031750 5.736357 5.864531 38 H 11.217914 10.982651 8.579406 7.389061 7.384383 39 H 13.429651 12.999803 10.607471 9.477845 9.305269 40 H 12.378375 11.390174 9.314921 8.419291 7.845093 41 H 9.912725 9.000482 6.897959 5.947641 5.404874 42 H 4.145196 2.666201 1.086451 2.176198 2.903670 43 H 3.903794 3.175358 1.093047 2.120814 3.559832 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770733 2.379686 1.349505 0.000000 20 C 2.440749 2.731049 2.351353 1.335195 0.000000 21 C 2.639734 3.731200 4.051669 3.634796 2.644964 22 C 3.101233 4.133157 4.636588 4.574340 3.861514 23 C 4.748675 5.587714 6.304098 6.610836 6.126783 24 C 4.820589 5.534766 5.942008 6.128600 5.730792 25 C 6.057926 6.586120 6.798578 7.010511 6.774632 26 C 7.172755 7.701325 8.023760 8.331772 8.101815 27 C 8.361916 8.778655 8.965354 9.276312 9.148140 28 C 8.594864 8.893663 8.852240 9.085036 9.063446 29 C 7.698751 7.957157 7.766830 7.897415 7.906113 30 C 6.390220 6.753507 6.663880 6.770611 6.674814 31 C 9.951837 10.174428 10.047336 10.284395 10.336604 32 H 5.584072 6.248943 6.956164 6.584512 5.737134 33 H 5.523385 6.140166 6.039614 4.948781 3.931298 34 H 1.082030 2.111659 3.398284 3.852576 3.429413 35 H 3.306665 2.186947 1.088400 2.159651 3.326932 36 H 3.479172 4.384176 4.366739 3.691851 2.712021 37 H 5.576875 6.360719 7.164731 7.577307 7.136773 38 H 7.271056 7.890271 8.394289 8.754672 8.444485 39 H 9.246299 9.672957 9.930925 10.292219 10.156014 40 H 8.159518 8.315155 7.938136 7.993704 8.096904 41 H 5.799122 6.123694 5.879490 5.861387 5.785026 42 H 4.303933 5.246192 5.267678 4.263361 2.959867 43 H 4.681604 5.881408 6.294674 5.548312 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540011 1.475885 0.000000 26 C 6.093395 4.721548 3.030112 2.508630 1.400381 27 C 7.278538 5.973940 4.411368 3.779826 2.421907 28 C 7.449889 6.309357 5.210815 4.270903 2.795154 29 C 6.489522 5.520478 4.950540 3.764978 2.421746 30 C 5.130021 4.135595 3.768223 2.485830 1.399849 31 C 8.828073 7.727499 6.622265 5.706385 4.230650 32 H 6.306798 7.326949 9.050530 9.462733 10.891035 33 H 5.012074 6.463533 8.798375 8.610864 9.787103 34 H 2.964111 3.082725 4.318833 4.694224 6.024090 35 H 4.879180 5.269227 6.686438 6.235542 6.900051 36 H 1.085153 2.128073 4.478494 3.909082 4.945380 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288635 4.841095 2.739096 2.738035 2.162194 39 H 8.220132 6.866030 5.073354 4.653928 3.404737 40 H 6.950220 6.156215 5.889921 4.632596 3.404626 41 H 4.479541 3.740985 4.033406 2.677372 2.146821 42 H 2.758499 4.154250 6.488569 6.216930 7.366932 43 H 3.075841 4.110072 6.089243 6.142229 7.427015 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454822 3.721374 32 H 11.920408 13.238156 13.615088 12.733351 11.359457 33 H 11.057747 12.182163 12.177372 11.042212 9.794344 34 H 6.994747 8.256929 8.663542 7.911256 6.584008 35 H 8.078741 8.898760 8.693043 7.617435 6.647318 36 H 6.249348 7.317702 7.317630 6.245732 4.958572 37 H 2.924278 4.254501 5.284137 5.303611 4.303886 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609841 9.729648 9.773462 8.703648 7.437259 43 H 8.496289 9.720388 9.999846 9.115134 7.800442 31 32 33 34 35 31 C 0.000000 32 H 15.024421 0.000000 33 H 13.466176 4.165298 0.000000 34 H 10.051896 5.513877 6.078191 0.000000 35 H 9.798336 7.985849 7.036790 4.190486 0.000000 36 H 8.635309 6.878204 4.878375 3.973541 5.126617 37 H 6.624222 9.745085 9.776401 5.020599 7.487370 38 H 4.583604 11.783133 11.263379 6.933082 8.520456 39 H 2.674757 14.053471 13.154444 9.060916 9.851820 40 H 2.675944 13.200010 11.229129 8.494901 7.711920 41 H 4.597454 10.727455 8.922356 6.146745 5.894349 42 H 11.080978 5.194392 2.573178 4.780665 6.249042 43 H 11.362383 4.810605 3.530623 4.759373 7.313349 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588345 2.281593 0.000000 39 H 8.308009 4.708998 2.455021 0.000000 40 H 6.575959 6.321253 4.955649 4.301348 0.000000 41 H 4.178283 4.774434 4.294951 4.954973 2.477011 42 H 2.494201 7.495642 8.824409 10.685729 8.980942 43 H 3.216649 6.968729 8.502615 10.572996 9.570456 41 42 43 41 H 0.000000 42 H 6.641651 0.000000 43 H 7.199695 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248760 0.0642521 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8925321676 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8584150472 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2341 1854. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2254 2163. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001476 -0.000000303 0.000000063 2 9 -0.000000164 -0.000002296 -0.000000171 3 9 -0.000001233 0.000001053 0.000000025 4 8 0.000001354 0.000000535 0.000000100 5 1 0.000001532 0.000000613 0.000000137 6 7 0.000000278 0.000001789 0.000000115 7 7 0.000001160 0.000001296 0.000000128 8 7 0.000000472 0.000001687 0.000000117 9 7 0.000000007 -0.000000011 0.000000063 10 7 -0.000001415 -0.000001450 -0.000000233 11 6 0.000000967 0.000001322 0.000000122 12 6 -0.000000010 0.000001993 0.000000119 13 6 0.000000387 0.000001753 0.000000070 14 6 0.000000557 0.000000771 0.000000097 15 6 -0.000000329 0.000000173 0.000000013 16 6 0.000000098 -0.000000839 0.000000074 17 6 -0.000000497 -0.000001371 -0.000000100 18 6 -0.000001434 -0.000001399 -0.000000221 19 6 -0.000001715 -0.000000342 -0.000000245 20 6 -0.000001093 0.000000164 0.000000061 21 6 0.000000057 0.000000555 -0.000000005 22 6 0.000000431 0.000000124 0.000000046 23 6 0.000001302 -0.000000624 0.000000050 24 6 0.000000523 -0.000000450 0.000000008 25 6 0.000000074 -0.000000661 -0.000000024 26 6 0.000000583 -0.000000941 -0.000000082 27 6 0.000000151 -0.000001341 -0.000000094 28 6 -0.000000669 -0.000001095 -0.000000229 29 6 -0.000001117 -0.000000624 -0.000000239 30 6 -0.000000815 -0.000000586 -0.000000108 31 6 -0.000001255 -0.000001067 0.000000225 32 1 0.000001465 0.000001083 0.000000143 33 1 -0.000000658 0.000002317 0.000000075 34 1 0.000000782 -0.000000947 0.000000044 35 1 -0.000001848 -0.000001797 -0.000000311 36 1 -0.000000466 0.000001038 0.000000011 37 1 0.000001833 -0.000000993 0.000000052 38 1 0.000001256 -0.000001019 0.000000032 39 1 0.000000552 -0.000001392 -0.000000003 40 1 -0.000001908 -0.000000614 -0.000000117 41 1 -0.000001209 -0.000000291 -0.000000068 42 1 -0.000000305 0.000002008 0.000000097 43 1 0.000000841 0.000002182 0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002317 RMS 0.000000914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000070 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= -2.68D-11 DEPred=-1.55D-11 R= 1.73D+00 Trust test= 1.73D+00 RLast= 7.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-1.42563741D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32475 0.67525 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001571 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 -0.00000 -0.00000 3.29316 R2 3.24035 -0.00000 -0.00000 0.00000 -0.00000 3.24035 R3 2.53644 0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 0.00000 0.00000 -0.00000 0.00000 2.55232 R5 1.84796 -0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 0.00000 -0.00000 0.00000 -0.00000 2.60110 R7 2.55982 0.00000 0.00000 0.00000 0.00000 2.55982 R8 2.49879 0.00000 -0.00000 0.00000 0.00000 2.49879 R9 2.55997 0.00000 -0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 0.00000 -0.00000 0.00000 2.49655 R11 2.53378 -0.00000 -0.00000 0.00000 -0.00000 2.53378 R12 2.74550 -0.00000 0.00000 -0.00000 0.00000 2.74550 R13 2.45932 0.00000 -0.00000 0.00000 -0.00000 2.45932 R14 2.60198 -0.00000 -0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 -0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 0.00000 0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 -0.00000 -0.00000 0.00000 0.00000 2.04008 R18 2.86814 0.00000 0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 0.00000 -0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 -0.00000 0.00000 -0.00000 0.00000 2.96607 R22 2.77781 -0.00000 -0.00000 0.00000 -0.00000 2.77781 R23 2.79750 -0.00000 -0.00000 0.00000 -0.00000 2.79750 R24 2.77886 -0.00000 -0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 0.00000 -0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 0.00000 0.00000 -0.00000 0.00000 2.54414 R27 2.04474 -0.00000 -0.00000 0.00000 -0.00000 2.04474 R28 2.73954 -0.00000 -0.00000 0.00000 -0.00000 2.73954 R29 2.55019 0.00000 0.00000 -0.00000 0.00000 2.55019 R30 2.05678 -0.00000 0.00000 -0.00000 0.00000 2.05678 R31 2.52315 0.00000 0.00000 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-0.00000 -0.00186 D109 0.00091 -0.00000 -0.00000 0.00000 -0.00000 0.00091 D110 3.14149 0.00000 -0.00000 0.00000 0.00000 3.14149 D111 -3.13895 -0.00000 -0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 0.00000 -0.00000 -0.00000 0.00163 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 0.000016 0.000004 NO Predicted change in Energy=-3.090286D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695286 5.257321 7.294691 2 9 0 -1.100810 8.022665 3.890997 3 9 0 3.912793 9.708381 3.997487 4 8 0 3.114900 5.640132 4.848033 5 1 0 3.295260 5.419607 3.912550 6 7 0 5.250494 7.453942 0.932553 7 7 0 4.383824 6.031071 2.448322 8 7 0 4.972029 7.081503 3.069419 9 7 0 2.056587 7.510313 8.469264 10 7 0 -0.504596 9.396270 15.391891 11 6 0 4.574686 6.304216 1.169920 12 6 0 5.477669 7.916549 2.150282 13 6 0 4.954539 7.172629 4.519311 14 6 0 3.552131 6.930095 5.046570 15 6 0 2.440553 8.033169 4.940787 16 6 0 1.079874 7.561375 4.598050 17 6 0 0.133643 8.438816 4.214282 18 6 0 0.374072 9.858615 4.381628 19 6 0 1.662505 10.257973 4.341406 20 6 0 2.679078 9.399448 4.452136 21 6 0 3.098849 7.552774 6.298598 22 6 0 2.318447 6.883480 7.359221 23 6 0 1.041578 5.476944 8.864623 24 6 0 1.332570 6.725915 9.338972 25 6 0 0.939176 7.282748 10.647946 26 6 0 0.403073 6.470686 11.655029 27 6 0 0.027915 7.009342 12.875160 28 6 0 0.191222 8.379802 13.107605 29 6 0 0.732426 9.200517 12.112279 30 6 0 1.102073 8.651021 10.894667 31 6 0 -0.193600 8.942242 14.371023 32 1 0 4.213547 5.650012 0.389911 33 1 0 5.989145 8.831487 2.408616 34 1 0 0.850602 6.506696 4.674697 35 1 0 -0.454824 10.488586 4.698931 36 1 0 3.738292 8.328400 6.707347 37 1 0 0.478290 4.686886 9.339041 38 1 0 0.285211 5.404493 11.496220 39 1 0 -0.384990 6.373620 13.649996 40 1 0 0.859508 10.261554 12.294714 41 1 0 1.521777 9.280149 10.118978 42 1 0 5.338644 8.148597 4.802726 43 1 0 5.601551 6.395953 4.935123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201002 0.000000 3 F 5.966644 5.290482 0.000000 4 O 2.854468 4.936050 4.232105 0.000000 5 H 3.745014 5.108993 4.333837 0.977900 0.000000 6 N 7.611928 7.029573 4.033083 4.814732 4.103881 7 N 5.595911 6.010738 4.018009 2.742556 1.924272 8 N 5.649567 6.200012 2.980567 2.947871 2.506855 9 N 2.566346 5.584997 5.317311 4.210810 5.164204 10 N 9.356016 11.597967 12.224696 11.763600 12.729023 11 C 6.848339 6.524460 4.474548 4.012542 3.153012 12 C 6.916853 6.805713 3.011920 4.247660 3.755425 13 C 4.689762 6.146917 2.790622 2.416791 2.488865 14 C 3.361561 4.917207 2.991576 1.376442 1.906189 15 C 3.715054 3.693700 2.421496 2.487966 2.935728 16 C 3.599899 2.338396 3.604961 2.809804 3.156742 17 C 4.695696 1.342226 3.992590 4.137894 4.382064 18 C 5.603879 2.405558 3.562679 5.052254 5.334619 19 C 5.807710 3.582650 2.341821 4.867297 5.124411 20 C 5.119100 4.061769 1.350629 3.805146 4.063246 21 C 2.869024 4.863587 3.256419 2.400542 3.206588 22 C 1.742666 5.001764 4.671538 2.913129 3.869965 23 C 1.714717 5.983935 7.059600 4.523084 5.441084 24 C 2.543111 6.106008 6.639588 4.952187 5.916472 25 C 3.989784 7.096857 7.678196 6.408663 7.374821 26 C 4.706869 8.059188 9.024343 7.374213 8.331595 27 C 6.082051 9.111314 10.059333 8.708558 9.671152 28 C 6.767722 9.313580 9.930230 9.180099 10.146272 29 C 6.299607 8.505150 8.730550 8.433374 9.386104 30 C 4.982863 7.368780 7.522583 7.048313 8.000128 31 C 8.198842 10.559337 11.183009 10.608367 11.574141 32 H 7.360152 6.791868 5.438328 4.591511 3.647647 33 H 7.421969 7.288286 2.757660 4.939311 4.599974 34 H 3.023044 2.592365 4.481788 2.430643 2.781903 35 H 6.223108 2.674102 4.491862 6.022679 6.354217 36 H 3.735020 5.607335 3.046004 3.327529 4.058108 37 H 2.446597 6.580438 8.095889 5.294293 6.157840 38 H 4.434277 8.161820 9.376236 7.229181 8.159207 39 H 6.779644 9.923196 11.079824 9.500620 10.453335 40 H 7.123279 8.915040 8.858473 9.049719 9.981884 41 H 4.918318 6.873644 6.585818 6.600805 7.521221 42 H 5.276688 6.504897 2.261501 3.352535 3.523524 43 H 4.703504 6.975531 3.834481 2.600439 2.705158 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185733 6.622381 6.151585 0.000000 10 N 15.683308 14.239284 13.681918 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815108 15.415069 12 C 1.322301 2.200080 1.340816 7.197108 14.605385 13 C 3.609925 2.432666 1.452858 4.910630 12.367689 14 C 4.481516 2.872429 2.438884 3.779966 11.382651 15 C 4.929220 3.741268 3.288777 3.587612 10.943378 16 C 5.553511 4.228387 4.209021 3.992853 11.062748 17 C 6.158075 5.194218 5.153929 4.760746 11.236681 18 C 6.438793 5.870765 5.529507 5.005412 11.054941 19 C 5.688280 5.371783 4.760342 4.974349 11.293896 20 C 4.773325 4.274037 3.541524 4.482594 11.393597 21 C 5.782196 4.334901 3.762778 2.408299 9.953455 22 C 7.086917 5.395305 5.048080 1.301417 8.877357 23 C 9.194630 7.255796 7.183831 2.306760 7.768978 24 C 9.303119 7.567960 7.258057 1.376907 6.866135 25 C 10.630410 8.981432 8.587110 2.459074 5.390406 26 C 11.808292 10.040074 9.744801 3.736847 4.831879 27 C 13.042195 11.342394 10.981895 4.876310 3.509264 28 C 13.216858 11.692509 11.194055 5.074426 2.595252 29 C 12.183995 10.806024 10.209689 4.228682 3.510613 30 C 10.857537 9.432644 8.869861 2.845152 4.833406 31 C 14.575516 13.098798 12.564725 6.476459 1.159755 32 H 2.150321 2.100299 3.131170 8.566746 16.166469 33 H 2.149884 3.228152 2.129233 7.344520 14.527666 34 H 5.853202 4.203169 4.460211 4.106140 11.182327 35 H 7.479661 6.953215 6.611676 5.421504 10.748722 36 H 6.033214 4.881980 4.038734 2.569387 9.724390 37 H 10.054827 8.033805 8.076882 3.349518 7.731841 38 H 11.850963 9.952672 9.787216 4.090808 5.633324 39 H 13.952029 12.179344 11.880545 5.838951 3.490690 40 H 12.500486 11.281367 10.589222 4.861728 3.493136 41 H 10.081109 8.808336 8.150740 2.477882 5.650070 42 H 3.933008 3.307388 2.068199 4.962138 12.158560 43 H 4.154894 2.792879 2.084976 5.128228 12.475213 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057802 3.615145 1.517752 0.000000 15 C 4.665109 4.126087 2.690408 1.569576 0.000000 16 C 5.054329 5.045624 3.894914 2.590703 1.480374 17 C 5.792022 5.752519 4.993727 3.828185 2.452385 18 C 6.371340 5.898917 5.311699 4.372464 2.813406 19 C 5.845624 4.983850 4.515360 3.891364 2.431947 20 C 4.893540 3.915307 3.184486 2.685755 1.470507 21 C 5.480906 4.795794 2.598838 1.469956 1.583599 22 C 6.613139 6.179075 3.885573 2.621547 2.680582 23 C 8.507389 8.409099 6.088378 4.795003 4.887526 24 C 8.799009 8.383121 6.045440 4.836616 4.720230 25 C 10.198403 9.654528 7.327717 6.190906 5.948859 26 C 11.285724 10.871166 8.492764 7.334804 7.188444 27 C 12.577081 12.064239 9.701469 8.585640 8.356035 28 C 12.885307 12.174730 9.894708 8.853115 8.478005 29 C 11.953524 11.108883 8.921420 7.939131 7.463960 30 C 10.589487 9.805588 7.594228 6.569978 6.133674 31 C 14.281626 13.511544 11.255713 10.248154 9.833337 32 H 1.080193 3.135937 4.463113 4.874480 5.434465 33 H 3.149947 1.079563 2.877021 4.063635 4.431897 34 H 5.117935 5.456200 4.160518 2.759677 2.220106 35 H 7.433629 6.950213 6.347365 5.370233 3.804047 36 H 5.954828 4.895089 2.757275 2.179012 2.211791 37 H 9.280665 9.332886 7.031750 5.736357 5.864531 38 H 11.217912 10.982650 8.579405 7.389060 7.384385 39 H 13.429649 12.999800 10.607468 9.477844 9.305274 40 H 12.378373 11.390170 9.314915 8.419290 7.845104 41 H 9.912722 9.000478 6.897954 5.947640 5.404884 42 H 4.145196 2.666201 1.086450 2.176198 2.903673 43 H 3.903795 3.175358 1.093047 2.120813 3.559834 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770734 2.379687 1.349505 0.000000 20 C 2.440750 2.731049 2.351353 1.335196 0.000000 21 C 2.639735 3.731205 4.051677 3.634802 2.644964 22 C 3.101238 4.133169 4.636603 4.574350 3.861515 23 C 4.748680 5.587728 6.304114 6.610846 6.126785 24 C 4.820601 5.534790 5.942036 6.128618 5.730797 25 C 6.057942 6.586152 6.798616 7.010536 6.774639 26 C 7.172769 7.701353 8.023794 8.331794 8.101822 27 C 8.361932 8.778689 8.965393 9.276338 9.148148 28 C 8.594885 8.893705 8.852288 9.085067 9.063457 29 C 7.698775 7.957203 7.766883 7.897450 7.906125 30 C 6.390243 6.753549 6.663928 6.770643 6.674825 31 C 9.951860 10.174473 10.047388 10.284429 10.336616 32 H 5.584053 6.248909 6.956127 6.584484 5.737119 33 H 5.523383 6.140157 6.039603 4.948773 3.931297 34 H 1.082030 2.111658 3.398284 3.852577 3.429413 35 H 3.306665 2.186946 1.088400 2.159651 3.326932 36 H 3.479173 4.384182 4.366749 3.691858 2.712020 37 H 5.576879 6.360732 7.164746 7.577316 7.136774 38 H 7.271064 7.890292 8.394315 8.754688 8.444488 39 H 9.246313 9.672988 9.930962 10.292244 10.156022 40 H 8.159544 8.315205 7.938195 7.993743 8.096919 41 H 5.799147 6.123739 5.879543 5.861423 5.785039 42 H 4.303934 5.246192 5.267681 4.263365 2.959870 43 H 4.681601 5.881404 6.294674 5.548313 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540011 1.475885 0.000000 26 C 6.093396 4.721548 3.030112 2.508630 1.400381 27 C 7.278538 5.973940 4.411368 3.779826 2.421907 28 C 7.449889 6.309357 5.210815 4.270903 2.795154 29 C 6.489522 5.520478 4.950540 3.764978 2.421746 30 C 5.130020 4.135594 3.768223 2.485830 1.399849 31 C 8.828073 7.727499 6.622266 5.706386 4.230650 32 H 6.306793 7.326946 9.050529 9.462731 10.891033 33 H 5.012073 6.463532 8.798375 8.610863 9.787100 34 H 2.964111 3.082727 4.318835 4.694231 6.024101 35 H 4.879193 5.269247 6.686461 6.235579 6.900102 36 H 1.085153 2.128073 4.478494 3.909080 4.945377 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288636 4.841095 2.739095 2.738035 2.162194 39 H 8.220133 6.866030 5.073354 4.653928 3.404737 40 H 6.950219 6.156215 5.889922 4.632596 3.404626 41 H 4.479540 3.740984 4.033407 2.677372 2.146821 42 H 2.758500 4.154249 6.488569 6.216928 7.366927 43 H 3.075844 4.110074 6.089244 6.142228 7.427011 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920407 13.238155 13.615087 12.733350 11.359455 33 H 11.057745 12.182160 12.177368 11.042207 9.794340 34 H 6.994756 8.256940 8.663558 7.911274 6.584025 35 H 8.078787 8.898814 8.693109 7.617506 6.647384 36 H 6.249347 7.317700 7.317626 6.245727 4.958566 37 H 2.924277 4.254501 5.284138 5.303612 4.303887 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609838 9.729643 9.773456 8.703640 7.437252 43 H 8.496287 9.720383 9.999839 9.115126 7.800436 31 32 33 34 35 31 C 0.000000 32 H 15.024420 0.000000 33 H 13.466171 4.165298 0.000000 34 H 10.051914 5.513864 6.078191 0.000000 35 H 9.798406 7.985809 7.036779 4.190486 0.000000 36 H 8.635305 6.878199 4.878373 3.973540 5.126632 37 H 6.624223 9.745085 9.776401 5.020600 7.487392 38 H 4.583604 11.783132 11.263378 6.933086 8.520492 39 H 2.674758 14.053469 13.154441 9.060926 9.851872 40 H 2.675944 13.200009 11.229123 8.494922 7.711999 41 H 4.597454 10.727454 8.922351 6.146764 5.894419 42 H 11.080971 5.194392 2.573179 4.780665 6.249048 43 H 11.362375 4.810606 3.530622 4.759370 7.313352 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588346 2.281591 0.000000 39 H 8.308007 4.708998 2.455021 0.000000 40 H 6.575953 6.321254 4.955649 4.301348 0.000000 41 H 4.178276 4.774435 4.294951 4.954973 2.477011 42 H 2.494201 7.495641 8.824407 10.685725 8.980932 43 H 3.216654 6.968730 8.502615 10.572993 9.570446 41 42 43 41 H 0.000000 42 H 6.641644 0.000000 43 H 7.199687 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248756 0.0642520 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8922568843 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8581397675 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000001 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1312. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1874 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1312. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3019 2942. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001523 -0.000000300 0.000000101 2 9 -0.000000120 -0.000002265 -0.000000105 3 9 -0.000001272 0.000001027 -0.000000071 4 8 0.000001331 0.000000540 0.000000105 5 1 0.000001542 0.000000609 0.000000136 6 7 0.000000283 0.000001754 0.000000111 7 7 0.000001202 0.000001277 0.000000121 8 7 0.000000433 0.000001705 0.000000158 9 7 -0.000000026 0.000000045 0.000000042 10 7 -0.000001461 -0.000001398 -0.000000161 11 6 0.000001027 0.000001316 0.000000112 12 6 -0.000000063 0.000002019 0.000000092 13 6 0.000000340 0.000001735 0.000000096 14 6 0.000000530 0.000000846 0.000000041 15 6 -0.000000205 0.000000062 -0.000000021 16 6 0.000000093 -0.000000807 -0.000000050 17 6 -0.000000600 -0.000001393 -0.000000118 18 6 -0.000001446 -0.000001320 -0.000000118 19 6 -0.000001712 -0.000000383 -0.000000151 20 6 -0.000001079 0.000000238 -0.000000014 21 6 0.000000053 0.000000539 0.000000017 22 6 0.000000451 0.000000101 0.000000011 23 6 0.000001324 -0.000000652 0.000000047 24 6 0.000000495 -0.000000481 0.000000014 25 6 0.000000090 -0.000000644 -0.000000027 26 6 0.000000592 -0.000000958 -0.000000023 27 6 0.000000179 -0.000001157 -0.000000030 28 6 -0.000000716 -0.000001052 -0.000000122 29 6 -0.000001223 -0.000000708 -0.000000112 30 6 -0.000000834 -0.000000545 -0.000000082 31 6 -0.000001138 -0.000001239 -0.000000123 32 1 0.000001490 0.000001070 0.000000150 33 1 -0.000000674 0.000002332 0.000000081 34 1 0.000000787 -0.000000977 0.000000005 35 1 -0.000001814 -0.000001834 -0.000000200 36 1 -0.000000461 0.000001045 0.000000022 37 1 0.000001832 -0.000000999 0.000000060 38 1 0.000001283 -0.000001037 0.000000030 39 1 0.000000583 -0.000001390 -0.000000033 40 1 -0.000001937 -0.000000637 -0.000000152 41 1 -0.000001221 -0.000000285 -0.000000089 42 1 -0.000000308 0.000002010 0.000000094 43 1 0.000000846 0.000002191 0.000000156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002332 RMS 0.000000916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000019 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= -1.86D-11 DEPred=-3.09D-11 R= 6.03D-01 Trust test= 6.03D-01 RLast= 4.97D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-6.25034981D-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: 0.83664 0.16336 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000313 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24035 -0.00000 0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 -0.00000 -0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 0.00000 -0.00000 0.00000 0.00000 2.55232 R5 1.84796 -0.00000 -0.00000 0.00000 0.00000 1.84796 R6 2.60110 0.00000 0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 0.00000 -0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 0.00000 -0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 -0.00000 -0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 -0.00000 -0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R14 2.60198 -0.00000 0.00000 -0.00000 0.00000 2.60198 R15 2.19162 0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 0.00000 0.00000 0.00000 0.00000 2.04127 R17 2.04008 0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 -0.00000 0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 0.00000 0.00000 -0.00000 0.00000 2.05309 R20 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 0.00000 -0.00000 0.00000 -0.00000 2.96607 R22 2.77781 -0.00000 0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 0.00000 0.00000 0.00000 0.00000 2.79750 R24 2.77886 0.00000 0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 -0.00000 0.00000 0.00000 0.00000 2.99257 R26 2.54414 0.00000 -0.00000 0.00000 0.00000 2.54414 R27 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R28 2.73954 -0.00000 0.00000 -0.00000 -0.00000 2.73954 R29 2.55019 0.00000 -0.00000 0.00000 0.00000 2.55019 R30 2.05678 -0.00000 -0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 0.00000 -0.00000 0.00000 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-0.00000 -0.00000 0.02199 D91 0.00888 -0.00000 0.00000 -0.00000 -0.00000 0.00888 D92 -3.12012 -0.00000 0.00000 -0.00000 -0.00000 -3.12012 D93 3.13415 0.00000 -0.00000 0.00000 0.00000 3.13415 D94 -0.00644 -0.00000 -0.00000 0.00000 0.00000 -0.00644 D95 -0.00693 0.00000 -0.00000 0.00000 0.00000 -0.00693 D96 3.13567 0.00000 -0.00000 0.00000 0.00000 3.13567 D97 -0.00478 -0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D99 3.12443 0.00000 -0.00000 0.00000 0.00000 3.12443 D100 -0.01088 0.00000 -0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 0.00000 -0.00000 0.00000 0.00000 -0.00138 D102 -3.13954 0.00000 -0.00000 0.00000 0.00000 -3.13954 D103 3.13395 0.00000 -0.00000 0.00000 0.00000 3.13395 D104 -0.00421 0.00000 -0.00000 0.00000 0.00000 -0.00421 D105 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D110 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 -0.00000 0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.070185D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695285 5.257322 7.294690 2 9 0 -1.100812 8.022665 3.891001 3 9 0 3.912790 9.708382 3.997483 4 8 0 3.114901 5.640133 4.848032 5 1 0 3.295263 5.419607 3.912550 6 7 0 5.250495 7.453939 0.932553 7 7 0 4.383829 6.031068 2.448324 8 7 0 4.972030 7.081503 3.069419 9 7 0 2.056587 7.510313 8.469264 10 7 0 -0.504594 9.396269 15.391892 11 6 0 4.574691 6.304211 1.169921 12 6 0 5.477668 7.916549 2.150281 13 6 0 4.954538 7.172631 4.519310 14 6 0 3.552131 6.930096 5.046569 15 6 0 2.440552 8.033170 4.940786 16 6 0 1.079872 7.561376 4.598050 17 6 0 0.133641 8.438817 4.214285 18 6 0 0.374070 9.858616 4.381632 19 6 0 1.662503 10.257974 4.341408 20 6 0 2.679077 9.399449 4.452135 21 6 0 3.098849 7.552775 6.298598 22 6 0 2.318447 6.883480 7.359221 23 6 0 1.041577 5.476944 8.864621 24 6 0 1.332569 6.725915 9.338971 25 6 0 0.939176 7.282748 10.647945 26 6 0 0.403070 6.470686 11.655027 27 6 0 0.027913 7.009342 12.875159 28 6 0 0.191223 8.379802 13.107605 29 6 0 0.732429 9.200517 12.112280 30 6 0 1.102076 8.651020 10.894667 31 6 0 -0.193598 8.942241 14.371023 32 1 0 4.213554 5.650005 0.389913 33 1 0 5.989141 8.831489 2.408614 34 1 0 0.850601 6.506696 4.674697 35 1 0 -0.454826 10.488586 4.698937 36 1 0 3.738291 8.328401 6.707346 37 1 0 0.478288 4.686887 9.339039 38 1 0 0.285205 5.404494 11.496216 39 1 0 -0.384994 6.373621 13.649993 40 1 0 0.859514 10.261553 12.294716 41 1 0 1.521781 9.280148 10.118979 42 1 0 5.338643 8.148600 4.802724 43 1 0 5.601551 6.395956 4.935124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200998 0.000000 3 F 5.966644 5.290481 0.000000 4 O 2.854468 4.936052 4.232105 0.000000 5 H 3.745014 5.108998 4.333837 0.977900 0.000000 6 N 7.611927 7.029579 4.033084 4.814731 4.103879 7 N 5.595911 6.010747 4.018011 2.742556 1.924272 8 N 5.649567 6.200016 2.980568 2.947870 2.506854 9 N 2.566346 5.584995 5.317313 4.210810 5.164204 10 N 9.356016 11.597963 12.224699 11.763600 12.729023 11 C 6.848339 6.524469 4.474550 4.012541 3.153010 12 C 6.916853 6.805716 3.011920 4.247659 3.755424 13 C 4.689763 6.146918 2.790623 2.416791 2.488865 14 C 3.361562 4.917207 2.991577 1.376442 1.906189 15 C 3.715053 3.693701 2.421496 2.487966 2.935730 16 C 3.599897 2.338396 3.604961 2.809805 3.156745 17 C 4.695693 1.342226 3.992589 4.137895 4.382069 18 C 5.603875 2.405558 3.562679 5.052255 5.334623 19 C 5.807708 3.582650 2.341821 4.867297 5.124414 20 C 5.119099 4.061769 1.350629 3.805146 4.063247 21 C 2.869024 4.863586 3.256420 2.400542 3.206588 22 C 1.742666 5.001762 4.671540 2.913129 3.869965 23 C 1.714717 5.983930 7.059601 4.523084 5.441084 24 C 2.543111 6.106004 6.639589 4.952188 5.916473 25 C 3.989784 7.096853 7.678198 6.408663 7.374821 26 C 4.706869 8.059181 9.024344 7.374213 8.331596 27 C 6.082050 9.111308 10.059335 8.708558 9.671152 28 C 6.767722 9.313576 9.930232 9.180099 10.146272 29 C 6.299607 8.505147 8.730553 8.433374 9.386104 30 C 4.982863 7.368778 7.522585 7.048312 8.000129 31 C 8.198842 10.559333 11.183011 10.608367 11.574142 32 H 7.360151 6.791880 5.438331 4.591510 3.647646 33 H 7.421968 7.288286 2.757658 4.939310 4.599973 34 H 3.023043 2.592365 4.481787 2.430644 2.781906 35 H 6.223105 2.674102 4.491862 6.022680 6.354220 36 H 3.735020 5.607334 3.046007 3.327529 4.058108 37 H 2.446597 6.580432 8.095890 5.294293 6.157840 38 H 4.434277 8.161812 9.376238 7.229181 8.159207 39 H 6.779644 9.923189 11.079826 9.500621 10.453336 40 H 7.123280 8.915039 8.858475 9.049719 9.981885 41 H 4.918318 6.873644 6.585820 6.600805 7.521222 42 H 5.276688 6.504897 2.261501 3.352535 3.523523 43 H 4.703504 6.975533 3.834482 2.600440 2.705158 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185734 6.622382 6.151585 0.000000 10 N 15.683309 14.239285 13.681918 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815109 15.415071 12 C 1.322300 2.200080 1.340816 7.197108 14.605386 13 C 3.609925 2.432666 1.452858 4.910629 12.367688 14 C 4.481516 2.872430 2.438885 3.779966 11.382651 15 C 4.929221 3.741271 3.288778 3.587613 10.943379 16 C 5.553513 4.228392 4.209023 3.992852 11.062748 17 C 6.158080 5.194225 5.153933 4.760744 11.236679 18 C 6.438799 5.870773 5.529510 5.005409 11.054938 19 C 5.688286 5.371789 4.760345 4.974348 11.293894 20 C 4.773329 4.274042 3.541527 4.482594 11.393597 21 C 5.782196 4.334903 3.762778 2.408299 9.953455 22 C 7.086917 5.395306 5.048080 1.301417 8.877357 23 C 9.194630 7.255796 7.183831 2.306760 7.768978 24 C 9.303120 7.567960 7.258057 1.376907 6.866135 25 C 10.630411 8.981433 8.587110 2.459074 5.390406 26 C 11.808292 10.040074 9.744801 3.736848 4.831879 27 C 13.042196 11.342395 10.981895 4.876310 3.509264 28 C 13.216859 11.692510 11.194055 5.074426 2.595252 29 C 12.183996 10.806025 10.209689 4.228681 3.510613 30 C 10.857538 9.432645 8.869861 2.845152 4.833406 31 C 14.575517 13.098799 12.564725 6.476459 1.159755 32 H 2.150321 2.100299 3.131170 8.566748 16.166471 33 H 2.149884 3.228152 2.129233 7.344519 14.527666 34 H 5.853203 4.203173 4.460212 4.106140 11.182328 35 H 7.479667 6.953223 6.611679 5.421501 10.748717 36 H 6.033215 4.881981 4.038735 2.569387 9.724389 37 H 10.054827 8.033805 8.076882 3.349518 7.731841 38 H 11.850963 9.952672 9.787216 4.090808 5.633324 39 H 13.952030 12.179344 11.880545 5.838951 3.490690 40 H 12.500487 11.281368 10.589222 4.861727 3.493137 41 H 10.081110 8.808337 8.150740 2.477881 5.650070 42 H 3.933008 3.307388 2.068199 4.962138 12.158559 43 H 4.154894 2.792878 2.084976 5.128226 12.475211 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057802 3.615144 1.517752 0.000000 15 C 4.665112 4.126087 2.690408 1.569576 0.000000 16 C 5.054334 5.045625 3.894914 2.590703 1.480374 17 C 5.792031 5.752521 4.993728 3.828186 2.452385 18 C 6.371349 5.898920 5.311700 4.372464 2.813406 19 C 5.845631 4.983853 4.515361 3.891364 2.431947 20 C 4.893545 3.915308 3.184486 2.685755 1.470507 21 C 5.480907 4.795794 2.598837 1.469956 1.583599 22 C 6.613140 6.179075 3.885573 2.621547 2.680582 23 C 8.507389 8.409099 6.088378 4.795003 4.887525 24 C 8.799009 8.383121 6.045440 4.836617 4.720230 25 C 10.198404 9.654528 7.327716 6.190906 5.948860 26 C 11.285724 10.871166 8.492764 7.334804 7.188444 27 C 12.577082 12.064239 9.701469 8.585640 8.356035 28 C 12.885308 12.174730 9.894707 8.853115 8.478005 29 C 11.953525 11.108883 8.921418 7.939131 7.463961 30 C 10.589488 9.805588 7.594227 6.569978 6.133675 31 C 14.281627 13.511545 11.255713 10.248154 9.833338 32 H 1.080193 3.135937 4.463112 4.874480 5.434469 33 H 3.149947 1.079563 2.877022 4.063635 4.431895 34 H 5.117939 5.456199 4.160519 2.759677 2.220106 35 H 7.433639 6.950216 6.347365 5.370233 3.804047 36 H 5.954829 4.895089 2.757274 2.179012 2.211791 37 H 9.280664 9.332885 7.031751 5.736357 5.864530 38 H 11.217912 10.982650 8.579406 7.389061 7.384384 39 H 13.429650 12.999801 10.607469 9.477844 9.305273 40 H 12.378375 11.390170 9.314913 8.419290 7.845105 41 H 9.912724 9.000478 6.897952 5.947640 5.404885 42 H 4.145196 2.666202 1.086450 2.176198 2.903672 43 H 3.903795 3.175358 1.093047 2.120813 3.559833 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770734 2.379687 1.349505 0.000000 20 C 2.440750 2.731049 2.351353 1.335196 0.000000 21 C 2.639735 3.731204 4.051676 3.634801 2.644964 22 C 3.101237 4.133166 4.636601 4.574348 3.861515 23 C 4.748678 5.587724 6.304110 6.610843 6.126784 24 C 4.820599 5.534787 5.942032 6.128616 5.730796 25 C 6.057941 6.586149 6.798612 7.010534 6.774639 26 C 7.172767 7.701348 8.023789 8.331791 8.101821 27 C 8.361930 8.778684 8.965388 9.276335 9.148148 28 C 8.594884 8.893702 8.852284 9.085065 9.063457 29 C 7.698775 7.957201 7.766881 7.897449 7.906126 30 C 6.390243 6.753547 6.663926 6.770642 6.674826 31 C 9.951860 10.174470 10.047384 10.284427 10.336616 32 H 5.584060 6.248919 6.956138 6.584493 5.737125 33 H 5.523381 6.140157 6.039603 4.948772 3.931296 34 H 1.082030 2.111658 3.398284 3.852577 3.429413 35 H 3.306665 2.186946 1.088400 2.159651 3.326932 36 H 3.479173 4.384181 4.366747 3.691857 2.712020 37 H 5.576877 6.360727 7.164741 7.577314 7.136773 38 H 7.271061 7.890286 8.394309 8.754685 8.444487 39 H 9.246311 9.672983 9.930957 10.292240 10.156021 40 H 8.159546 8.315204 7.938194 7.993743 8.096920 41 H 5.799148 6.123739 5.879543 5.861423 5.785040 42 H 4.303934 5.246192 5.267680 4.263364 2.959869 43 H 4.681602 5.881405 6.294674 5.548313 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540011 1.475885 0.000000 26 C 6.093396 4.721548 3.030112 2.508630 1.400381 27 C 7.278538 5.973940 4.411368 3.779826 2.421907 28 C 7.449889 6.309357 5.210815 4.270903 2.795154 29 C 6.489522 5.520478 4.950540 3.764978 2.421746 30 C 5.130020 4.135594 3.768223 2.485830 1.399849 31 C 8.828073 7.727499 6.622266 5.706386 4.230650 32 H 6.306795 7.326947 9.050529 9.462732 10.891034 33 H 5.012073 6.463532 8.798375 8.610863 9.787100 34 H 2.964111 3.082727 4.318834 4.694231 6.024101 35 H 4.879191 5.269244 6.686456 6.235575 6.900097 36 H 1.085153 2.128073 4.478494 3.909080 4.945377 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288636 4.841096 2.739095 2.738035 2.162194 39 H 8.220133 6.866030 5.073354 4.653928 3.404737 40 H 6.950219 6.156215 5.889922 4.632596 3.404626 41 H 4.479540 3.740984 4.033407 2.677372 2.146821 42 H 2.758500 4.154249 6.488569 6.216928 7.366927 43 H 3.075843 4.110073 6.089244 6.142227 7.427009 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920407 13.238155 13.615088 12.733352 11.359457 33 H 11.057746 12.182160 12.177368 11.042207 9.794339 34 H 6.994754 8.256939 8.663558 7.911275 6.584026 35 H 8.078781 8.898808 8.693104 7.617503 6.647380 36 H 6.249348 7.317700 7.317626 6.245726 4.958566 37 H 2.924277 4.254501 5.284138 5.303612 4.303887 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406543 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609839 9.729643 9.773455 8.703639 7.437251 43 H 8.496286 9.720383 9.999837 9.115123 7.800433 31 32 33 34 35 31 C 0.000000 32 H 15.024422 0.000000 33 H 13.466171 4.165298 0.000000 34 H 10.051914 5.513869 6.078190 0.000000 35 H 9.798402 7.985820 7.036779 4.190486 0.000000 36 H 8.635305 6.878201 4.878373 3.973540 5.126630 37 H 6.624223 9.745084 9.776401 5.020598 7.487386 38 H 4.583604 11.783131 11.263379 6.933084 8.520484 39 H 2.674758 14.053469 13.154442 9.060924 9.851864 40 H 2.675944 13.200012 11.229122 8.494924 7.711997 41 H 4.597454 10.727456 8.922350 6.146766 5.894418 42 H 11.080970 5.194392 2.573179 4.780665 6.249047 43 H 11.362373 4.810605 3.530623 4.759371 7.313351 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588347 2.281591 0.000000 39 H 8.308008 4.708997 2.455021 0.000000 40 H 6.575952 6.321255 4.955649 4.301348 0.000000 41 H 4.178275 4.774435 4.294951 4.954973 2.477011 42 H 2.494201 7.495642 8.824409 10.685726 8.980931 43 H 3.216653 6.968730 8.502615 10.572993 9.570442 41 42 43 41 H 0.000000 42 H 6.641641 0.000000 43 H 7.199684 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248755 0.0642520 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8921994930 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8580823804 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000001 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2168. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2343 1472. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2123. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1805 1312. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 2 cycles NFock= 2 Conv=0.49D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001518 -0.000000301 0.000000103 2 9 -0.000000113 -0.000002266 -0.000000108 3 9 -0.000001288 0.000001049 -0.000000009 4 8 0.000001328 0.000000558 0.000000109 5 1 0.000001524 0.000000595 0.000000111 6 7 0.000000274 0.000001756 0.000000055 7 7 0.000001168 0.000001327 0.000000125 8 7 0.000000429 0.000001655 0.000000134 9 7 -0.000000021 0.000000034 0.000000024 10 7 -0.000001462 -0.000001394 -0.000000162 11 6 0.000000983 0.000001353 0.000000138 12 6 0.000000007 0.000001965 0.000000136 13 6 0.000000335 0.000001735 0.000000112 14 6 0.000000542 0.000000872 0.000000070 15 6 -0.000000210 0.000000052 0.000000051 16 6 0.000000082 -0.000000789 -0.000000037 17 6 -0.000000557 -0.000001388 -0.000000162 18 6 -0.000001442 -0.000001313 -0.000000142 19 6 -0.000001687 -0.000000478 -0.000000115 20 6 -0.000001109 0.000000269 -0.000000114 21 6 0.000000050 0.000000575 0.000000015 22 6 0.000000453 0.000000101 0.000000003 23 6 0.000001340 -0.000000650 0.000000049 24 6 0.000000476 -0.000000474 0.000000017 25 6 0.000000084 -0.000000640 -0.000000025 26 6 0.000000601 -0.000000960 -0.000000015 27 6 0.000000198 -0.000001158 -0.000000029 28 6 -0.000000718 -0.000001045 -0.000000115 29 6 -0.000001244 -0.000000708 -0.000000111 30 6 -0.000000840 -0.000000546 -0.000000085 31 6 -0.000001138 -0.000001244 -0.000000126 32 1 0.000001480 0.000001081 0.000000147 33 1 -0.000000651 0.000002340 0.000000080 34 1 0.000000780 -0.000000986 0.000000014 35 1 -0.000001810 -0.000001826 -0.000000214 36 1 -0.000000467 0.000001026 0.000000026 37 1 0.000001838 -0.000001008 0.000000064 38 1 0.000001297 -0.000001043 0.000000036 39 1 0.000000595 -0.000001395 -0.000000028 40 1 -0.000001945 -0.000000634 -0.000000159 41 1 -0.000001229 -0.000000282 -0.000000096 42 1 -0.000000306 0.000001994 0.000000083 43 1 0.000000854 0.000002188 0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002340 RMS 0.000000915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000027 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= 6.82D-12 DEPred=-1.07D-12 R=-6.37D+00 Trust test=-6.37D+00 RLast= 1.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.80819807D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99651174D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001086 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24034 -0.00000 0.00000 0.00000 0.00000 3.24035 R3 2.53644 -0.00000 0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 0.00000 0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 0.00000 0.00000 0.00000 0.00000 2.55982 R8 2.49879 0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 0.00000 0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 -0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R14 2.60198 0.00000 0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 0.00000 0.00000 0.00000 0.00000 2.19162 R16 2.04127 -0.00000 0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 -0.00000 0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 -0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 -0.00000 0.00000 0.00000 0.00000 2.96607 R22 2.77781 0.00000 0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 0.00000 0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 0.00000 0.00000 0.00000 0.00000 2.77886 R25 2.99257 -0.00000 0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R27 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R28 2.73954 -0.00000 0.00000 -0.00000 -0.00000 2.73954 R29 2.55019 -0.00000 0.00000 0.00000 0.00000 2.55019 R30 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 -0.00000 0.00000 0.00000 0.00000 2.52315 R32 2.79137 0.00000 0.00000 0.00000 0.00000 2.79137 R33 2.05064 0.00000 0.00000 0.00000 0.00000 2.05064 R34 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R35 2.04104 -0.00000 0.00000 0.00000 0.00000 2.04104 R36 2.78902 0.00000 0.00000 -0.00000 -0.00000 2.78902 R37 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R38 2.64533 -0.00000 0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 R41 2.64485 -0.00000 0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R44 2.71270 0.00000 0.00000 -0.00000 -0.00000 2.71270 R45 2.61928 0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.55370 0.00000 0.00000 0.00000 0.00000 1.55370 A2 1.86579 0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79392 -0.00000 0.00000 0.00000 0.00000 1.79392 A4 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A5 1.90961 -0.00000 0.00000 0.00000 0.00000 1.90961 A6 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A7 2.27783 -0.00000 0.00000 -0.00000 -0.00000 2.27783 A8 1.94999 -0.00000 0.00000 -0.00000 -0.00000 1.94999 A9 2.00108 -0.00000 0.00000 -0.00000 -0.00000 2.00108 A10 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A11 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A12 1.92690 -0.00000 0.00000 -0.00000 -0.00000 1.92690 A13 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A14 2.14415 0.00000 0.00000 -0.00000 -0.00000 2.14415 A15 1.92600 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A16 1.88853 -0.00000 0.00000 0.00000 0.00000 1.88853 A17 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A18 1.96016 0.00000 0.00000 0.00000 0.00000 1.96016 A19 1.87680 -0.00000 0.00000 -0.00000 -0.00000 1.87680 A20 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A21 1.97487 -0.00000 0.00000 -0.00000 -0.00000 1.97487 A22 2.00860 -0.00000 0.00000 -0.00000 -0.00000 2.00859 A23 2.00633 0.00000 0.00000 0.00000 0.00000 2.00633 A24 2.11608 0.00000 0.00000 0.00000 0.00000 2.11608 A25 2.10962 0.00000 0.00000 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2.10186 A63 2.07351 -0.00000 0.00000 0.00000 0.00000 2.07351 A64 2.08904 -0.00000 0.00000 -0.00000 -0.00000 2.08904 A65 2.09974 0.00000 0.00000 -0.00000 -0.00000 2.09974 A66 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A67 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A68 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A69 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A70 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A71 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A72 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A73 2.10749 0.00000 0.00000 -0.00000 -0.00000 2.10749 A74 2.07889 0.00000 0.00000 0.00000 0.00000 2.07889 A75 2.09681 -0.00000 0.00000 -0.00000 -0.00000 2.09681 A76 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 A77 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D2 3.13443 -0.00000 0.00000 -0.00000 -0.00000 3.13443 D3 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D4 3.12197 0.00000 0.00000 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0.00000 0.00000 0.00001 0.00001 -1.89688 D79 -2.68652 0.00000 0.00000 0.00001 0.00001 -2.68651 D80 0.43938 0.00000 0.00000 0.00001 0.00001 0.43938 D81 0.00837 -0.00000 0.00000 0.00000 0.00000 0.00837 D82 3.13965 -0.00000 0.00000 0.00000 0.00000 3.13965 D83 -3.12118 -0.00000 0.00000 0.00000 0.00000 -3.12118 D84 0.01010 0.00000 0.00000 0.00000 0.00000 0.01011 D85 -2.95283 0.00000 0.00000 0.00001 0.00001 -2.95282 D86 0.18929 0.00000 0.00000 0.00001 0.00001 0.18930 D87 0.19950 0.00000 0.00000 0.00001 0.00001 0.19951 D88 -2.94157 0.00000 0.00000 0.00001 0.00001 -2.94156 D89 -3.13219 -0.00000 0.00000 -0.00000 -0.00000 -3.13219 D90 0.02199 0.00000 0.00000 -0.00000 -0.00000 0.02199 D91 0.00888 -0.00000 0.00000 -0.00000 -0.00000 0.00888 D92 -3.12012 0.00000 0.00000 0.00000 0.00000 -3.12012 D93 3.13415 -0.00000 0.00000 0.00000 0.00000 3.13415 D94 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D95 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D96 3.13567 0.00000 0.00000 -0.00000 -0.00000 3.13567 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D99 3.12443 0.00000 0.00000 -0.00000 -0.00000 3.12443 D100 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D101 -0.00138 -0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.13954 -0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D104 -0.00421 -0.00000 0.00000 0.00000 0.00000 -0.00421 D105 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D110 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D111 -3.13895 0.00000 0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 0.00000 0.00000 0.00163 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 0.000011 0.000004 NO Predicted change in Energy=-5.124654D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695290 5.257316 7.294695 2 9 0 -1.100807 8.022666 3.890994 3 9 0 3.912798 9.708379 3.997493 4 8 0 3.114898 5.640130 4.848031 5 1 0 3.295253 5.419608 3.912547 6 7 0 5.250497 7.453947 0.932554 7 7 0 4.383813 6.031080 2.448317 8 7 0 4.972026 7.081504 3.069419 9 7 0 2.056585 7.510311 8.469264 10 7 0 -0.504595 9.396274 15.391890 11 6 0 4.574677 6.304227 1.169916 12 6 0 5.477676 7.916548 2.150285 13 6 0 4.954538 7.172625 4.519310 14 6 0 3.552131 6.930091 5.046570 15 6 0 2.440554 8.033168 4.940790 16 6 0 1.079874 7.561376 4.598052 17 6 0 0.133646 8.438817 4.214281 18 6 0 0.374076 9.858616 4.381625 19 6 0 1.662510 10.257972 4.341405 20 6 0 2.679082 9.399447 4.452139 21 6 0 3.098851 7.552770 6.298600 22 6 0 2.318447 6.883476 7.359223 23 6 0 1.041580 5.476941 8.864625 24 6 0 1.332569 6.725913 9.338973 25 6 0 0.939174 7.282748 10.647945 26 6 0 0.403081 6.470685 11.655033 27 6 0 0.027923 7.009342 12.875164 28 6 0 0.191221 8.379804 13.107604 29 6 0 0.732414 9.200520 12.112273 30 6 0 1.102061 8.651023 10.894661 31 6 0 -0.193600 8.942245 14.371021 32 1 0 4.213532 5.650030 0.389905 33 1 0 5.989161 8.831480 2.408623 34 1 0 0.850601 6.506697 4.674702 35 1 0 -0.454820 10.488588 4.698927 36 1 0 3.738296 8.328394 6.707349 37 1 0 0.478293 4.686883 9.339044 38 1 0 0.285226 5.404490 11.496227 39 1 0 -0.384974 6.373620 13.650003 40 1 0 0.859489 10.261559 12.294704 41 1 0 1.521758 9.280152 10.118969 42 1 0 5.338647 8.148591 4.802729 43 1 0 5.601549 6.395945 4.935119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201010 0.000000 3 F 5.966644 5.290483 0.000000 4 O 2.854470 4.936048 4.232105 0.000000 5 H 3.745016 5.108985 4.333836 0.977900 0.000000 6 N 7.611933 7.029572 4.033082 4.814736 4.103885 7 N 5.595913 6.010723 4.018001 2.742556 1.924273 8 N 5.649568 6.200007 2.980563 2.947872 2.506857 9 N 2.566346 5.584997 5.317308 4.210812 5.164204 10 N 9.356016 11.597968 12.224690 11.763601 12.729023 11 C 6.848343 6.524448 4.474542 4.012544 3.153014 12 C 6.916858 6.805717 3.011923 4.247663 3.755429 13 C 4.689762 6.146915 2.790621 2.416791 2.488866 14 C 3.361562 4.917205 2.991575 1.376442 1.906188 15 C 3.715056 3.693700 2.421496 2.487966 2.935727 16 C 3.599904 2.338395 3.604962 2.809804 3.156738 17 C 4.695703 1.342226 3.992591 4.137892 4.382058 18 C 5.603886 2.405558 3.562679 5.052253 5.334614 19 C 5.807715 3.582650 2.341822 4.867296 5.124407 20 C 5.119103 4.061769 1.350629 3.805145 4.063243 21 C 2.869024 4.863589 3.256417 2.400542 3.206587 22 C 1.742666 5.001766 4.671537 2.913130 3.869966 23 C 1.714717 5.983941 7.059599 4.523086 5.441085 24 C 2.543111 6.106010 6.639585 4.952189 5.916473 25 C 3.989784 7.096858 7.678193 6.408664 7.374822 26 C 4.706869 8.059195 9.024339 7.374215 8.331597 27 C 6.082051 9.111321 10.059329 8.708560 9.671153 28 C 6.767722 9.313580 9.930225 9.180101 10.146273 29 C 6.299607 8.505143 8.730545 8.433375 9.386104 30 C 4.982863 7.368773 7.522578 7.048314 8.000128 31 C 8.198842 10.559338 11.183003 10.608368 11.574142 32 H 7.360156 6.791851 5.438320 4.591512 3.647649 33 H 7.421973 7.288296 2.757670 4.939314 4.599979 34 H 3.023047 2.592365 4.481789 2.430642 2.781900 35 H 6.223117 2.674102 4.491862 6.022679 6.354211 36 H 3.735019 5.607338 3.046002 3.327529 4.058108 37 H 2.446598 6.580445 8.095889 5.294296 6.157842 38 H 4.434277 8.161833 9.376233 7.229183 8.159209 39 H 6.779644 9.923207 11.079820 9.500622 10.453337 40 H 7.123279 8.915029 8.858466 9.049720 9.981884 41 H 4.918317 6.873630 6.585812 6.600806 7.521221 42 H 5.276686 6.504897 2.261501 3.352535 3.523525 43 H 4.703503 6.975528 3.834480 2.600438 2.705159 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185735 6.622380 6.151585 0.000000 10 N 15.683307 14.239281 13.681917 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815107 15.415067 12 C 1.322301 2.200080 1.340816 7.197110 14.605385 13 C 3.609925 2.432666 1.452858 4.910631 12.367689 14 C 4.481518 2.872426 2.438884 3.779966 11.382650 15 C 4.929222 3.741261 3.288776 3.587609 10.943375 16 C 5.553514 4.228377 4.209019 3.992850 11.062745 17 C 6.158074 5.194203 5.153924 4.760745 11.236681 18 C 6.438789 5.870749 5.529501 5.005413 11.054942 19 C 5.688276 5.371768 4.760336 4.974350 11.293896 20 C 4.773324 4.274026 3.541520 4.482592 11.393593 21 C 5.782197 4.334898 3.762777 2.408299 9.953454 22 C 7.086919 5.395304 5.048080 1.301417 8.877357 23 C 9.194634 7.255798 7.183833 2.306760 7.768978 24 C 9.303122 7.567959 7.258058 1.376907 6.866135 25 C 10.630412 8.981431 8.587110 2.459074 5.390405 26 C 11.808294 10.040074 9.744800 3.736847 4.831879 27 C 13.042196 11.342394 10.981894 4.876310 3.509264 28 C 13.216858 11.692507 11.194054 5.074426 2.595252 29 C 12.183994 10.806021 10.209689 4.228682 3.510613 30 C 10.857536 9.432641 8.869861 2.845152 4.833406 31 C 14.575515 13.098796 12.564724 6.476458 1.159755 32 H 2.150321 2.100299 3.131170 8.566744 16.166466 33 H 2.149884 3.228152 2.129233 7.344523 14.527667 34 H 5.853208 4.203164 4.460212 4.106134 11.182322 35 H 7.479656 6.953200 6.611670 5.421506 10.748725 36 H 6.033213 4.881976 4.038732 2.569388 9.724389 37 H 10.054833 8.033808 8.076884 3.349518 7.731841 38 H 11.850966 9.952673 9.787215 4.090807 5.633324 39 H 13.952031 12.179344 11.880544 5.838950 3.490690 40 H 12.500484 11.281363 10.589222 4.861728 3.493136 41 H 10.081108 8.808333 8.150740 2.477883 5.650069 42 H 3.933008 3.307388 2.068199 4.962138 12.158558 43 H 4.154892 2.792882 2.084976 5.128232 12.475217 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480927 2.537593 0.000000 14 C 4.057801 3.615147 1.517752 0.000000 15 C 4.665105 4.126091 2.690408 1.569576 0.000000 16 C 5.054323 5.045629 3.894913 2.590703 1.480374 17 C 5.792011 5.752522 4.993725 3.828185 2.452385 18 C 6.371327 5.898919 5.311698 4.372464 2.813406 19 C 5.845611 4.983851 4.515360 3.891364 2.431948 20 C 4.893531 3.915310 3.184486 2.685755 1.470507 21 C 5.480905 4.795796 2.598838 1.469956 1.583598 22 C 6.613140 6.179078 3.885574 2.621547 2.680582 23 C 8.507392 8.409103 6.088378 4.795004 4.887526 24 C 8.799009 8.383124 6.045441 4.836617 4.720229 25 C 10.198403 9.654530 7.327718 6.190906 5.948857 26 C 11.285725 10.871167 8.492763 7.334804 7.188443 27 C 12.577081 12.064239 9.701468 8.585639 8.356034 28 C 12.885305 12.174730 9.894709 8.853115 8.478001 29 C 11.953521 11.108884 8.921422 7.939131 7.463955 30 C 10.589484 9.805589 7.594231 6.569979 6.133669 31 C 14.281624 13.511544 11.255714 10.248154 9.833334 32 H 1.080193 3.135937 4.463113 4.874478 5.434460 33 H 3.149948 1.079563 2.877021 4.063639 4.431905 34 H 5.117935 5.456207 4.160518 2.759676 2.220106 35 H 7.433615 6.950214 6.347364 5.370234 3.804047 36 H 5.954825 4.895089 2.757274 2.179012 2.211791 37 H 9.280669 9.332890 7.031751 5.736358 5.864532 38 H 11.217915 10.982651 8.579402 7.389060 7.384385 39 H 13.429651 12.999801 10.607467 9.477843 9.305273 40 H 12.378369 11.390170 9.314918 8.419290 7.845097 41 H 9.912719 9.000480 6.897958 5.947641 5.404877 42 H 4.145196 2.666202 1.086450 2.176198 2.903674 43 H 3.903796 3.175355 1.093047 2.120813 3.559834 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770733 2.379687 1.349505 0.000000 20 C 2.440750 2.731049 2.351353 1.335196 0.000000 21 C 2.639735 3.731207 4.051680 3.634805 2.644965 22 C 3.101237 4.133171 4.636607 4.574352 3.861515 23 C 4.748682 5.587733 6.304120 6.610850 6.126786 24 C 4.820599 5.534791 5.942039 6.128620 5.730796 25 C 6.057940 6.586153 6.798617 7.010537 6.774637 26 C 7.172770 7.701359 8.023801 8.331798 8.101822 27 C 8.361933 8.778694 8.965399 9.276341 9.148147 28 C 8.594882 8.893705 8.852289 9.085067 9.063454 29 C 7.698768 7.957197 7.766879 7.897447 7.906120 30 C 6.390235 6.753542 6.663924 6.770639 6.674821 31 C 9.951857 10.174473 10.047389 10.284429 10.336613 32 H 5.584045 6.248893 6.956109 6.584467 5.737108 33 H 5.523393 6.140167 6.039613 4.948782 3.931306 34 H 1.082030 2.111658 3.398284 3.852577 3.429414 35 H 3.306665 2.186946 1.088400 2.159651 3.326932 36 H 3.479174 4.384185 4.366754 3.691863 2.712021 37 H 5.576882 6.360738 7.164753 7.577321 7.136776 38 H 7.271069 7.890301 8.394325 8.754695 8.444490 39 H 9.246316 9.672996 9.930971 10.292249 10.156022 40 H 8.159535 8.315195 7.938187 7.993737 8.096913 41 H 5.799135 6.123727 5.879533 5.861415 5.785032 42 H 4.303935 5.246193 5.267682 4.263367 2.959871 43 H 4.681600 5.881403 6.294674 5.548313 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889206 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540011 1.475884 0.000000 26 C 6.093395 4.721548 3.030112 2.508630 1.400381 27 C 7.278537 5.973939 4.411369 3.779826 2.421907 28 C 7.449888 6.309356 5.210815 4.270903 2.795154 29 C 6.489522 5.520478 4.950540 3.764978 2.421746 30 C 5.130020 4.135595 3.768223 2.485830 1.399849 31 C 8.828072 7.727498 6.622266 5.706385 4.230650 32 H 6.306791 7.326945 9.050532 9.462732 10.891032 33 H 5.012077 6.463536 8.798379 8.610866 9.787103 34 H 2.964109 3.082724 4.318834 4.694227 6.024096 35 H 4.879196 5.269252 6.686469 6.235584 6.900105 36 H 1.085153 2.128073 4.478493 3.909080 4.945378 37 H 4.932031 3.482942 1.080072 2.210753 2.943492 38 H 6.288634 4.841095 2.739096 2.738035 2.162194 39 H 8.220131 6.866029 5.073355 4.653928 3.404737 40 H 6.950219 6.156215 5.889921 4.632596 3.404626 41 H 4.479541 3.740985 4.033406 2.677372 2.146821 42 H 2.758499 4.154248 6.488567 6.216927 7.366926 43 H 3.075845 4.110076 6.089246 6.142231 7.427015 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721374 32 H 11.920408 13.238155 13.615084 12.733345 11.359451 33 H 11.057746 12.182161 12.177369 11.042210 9.794344 34 H 6.994754 8.256938 8.663553 7.911265 6.584015 35 H 8.078796 8.898823 8.693111 7.617502 6.647379 36 H 6.249346 7.317698 7.317626 6.245729 4.958569 37 H 2.924279 4.254502 5.284138 5.303611 4.303886 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406543 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609835 9.729640 9.773454 8.703641 7.437253 43 H 8.496288 9.720385 9.999843 9.115133 7.800443 31 32 33 34 35 31 C 0.000000 32 H 15.024417 0.000000 33 H 13.466172 4.165298 0.000000 34 H 10.051908 5.513862 6.078202 0.000000 35 H 9.798409 7.985789 7.036789 4.190485 0.000000 36 H 8.635305 6.878196 4.878375 3.973539 5.126638 37 H 6.624223 9.745089 9.776405 5.020600 7.487400 38 H 4.583604 11.783135 11.263379 6.933088 8.520505 39 H 2.674758 14.053471 13.154441 9.060926 9.851883 40 H 2.675944 13.200002 11.229126 8.494911 7.711990 41 H 4.597454 10.727447 8.922356 6.146751 5.894407 42 H 11.080969 5.194391 2.573179 4.780666 6.249050 43 H 11.362379 4.810608 3.530617 4.759369 7.313352 36 37 38 39 40 36 H 0.000000 37 H 5.551039 0.000000 38 H 6.588343 2.281594 0.000000 39 H 8.308005 4.708999 2.455021 0.000000 40 H 6.575956 6.321253 4.955649 4.301348 0.000000 41 H 4.178282 4.774433 4.294951 4.954973 2.477011 42 H 2.494199 7.495640 8.824402 10.685720 8.980935 43 H 3.216655 6.968731 8.502612 10.572992 9.570455 41 42 43 41 H 0.000000 42 H 6.641648 0.000000 43 H 7.199698 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248756 0.0642520 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8922965569 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8581794358 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 3460 2683. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2705 2504. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001527 -0.000000240 0.000000005 2 9 -0.000000332 -0.000002290 -0.000000141 3 9 -0.000001322 0.000001018 -0.000000093 4 8 0.000001352 0.000000541 0.000000150 5 1 0.000001553 0.000000674 0.000000165 6 7 0.000000287 0.000001858 0.000000200 7 7 0.000001176 0.000001157 0.000000160 8 7 0.000000548 0.000001724 0.000000078 9 7 0.000000117 -0.000000102 -0.000000055 10 7 -0.000001483 -0.000001397 -0.000000125 11 6 0.000001166 0.000001340 0.000000182 12 6 -0.000000238 0.000002029 -0.000000040 13 6 0.000000365 0.000001744 0.000000076 14 6 0.000000359 0.000000646 0.000000044 15 6 -0.000000335 0.000000244 -0.000000183 16 6 0.000000182 -0.000000855 0.000000001 17 6 -0.000000307 -0.000001602 0.000000021 18 6 -0.000001394 -0.000001251 -0.000000168 19 6 -0.000001533 -0.000000293 -0.000000130 20 6 -0.000001195 0.000000086 0.000000021 21 6 0.000000001 0.000000586 0.000000121 22 6 0.000000479 0.000000160 0.000000094 23 6 0.000001326 -0.000000697 0.000000058 24 6 0.000000492 -0.000000364 -0.000000025 25 6 0.000000077 -0.000000658 -0.000000018 26 6 0.000000548 -0.000000954 0.000000006 27 6 0.000000172 -0.000001055 -0.000000037 28 6 -0.000000742 -0.000001007 -0.000000020 29 6 -0.000001232 -0.000000795 -0.000000038 30 6 -0.000000796 -0.000000503 -0.000000054 31 6 -0.000001076 -0.000001305 -0.000000306 32 1 0.000001513 0.000001065 0.000000154 33 1 -0.000000719 0.000002321 0.000000063 34 1 0.000000809 -0.000000868 -0.000000048 35 1 -0.000001893 -0.000001782 -0.000000185 36 1 -0.000000538 0.000001057 0.000000009 37 1 0.000001811 -0.000001019 0.000000078 38 1 0.000001254 -0.000001050 0.000000007 39 1 0.000000544 -0.000001387 -0.000000057 40 1 -0.000001901 -0.000000653 -0.000000148 41 1 -0.000001185 -0.000000302 -0.000000090 42 1 -0.000000298 0.000002018 0.000000064 43 1 0.000000861 0.000002159 0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002321 RMS 0.000000917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000076 Search for a local minimum. Step number 224 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= 1.36D-11 DEPred=-5.12D-12 R=-2.66D+00 Trust test=-2.66D+00 RLast= 4.58D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-1.40782581D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99651184D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 0.00000 -0.00000 -0.00000 3.29316 R2 3.24035 0.00000 0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 -0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 -0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 -0.00000 0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 0.00000 0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 -0.00000 0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 -0.00000 0.00000 0.00000 0.00000 2.60198 R15 2.19162 0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 -0.00000 0.00000 0.00000 0.00000 2.04127 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 0.00000 0.00000 0.00000 0.00000 2.86814 R19 2.05309 0.00000 0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R21 2.96607 0.00000 0.00000 -0.00000 -0.00000 2.96607 R22 2.77781 -0.00000 0.00000 0.00000 0.00000 2.77781 R23 2.79750 -0.00000 0.00000 0.00000 0.00000 2.79750 R24 2.77886 -0.00000 0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 0.00000 0.00000 0.00000 0.00000 2.99257 R26 2.54414 -0.00000 0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 -0.00000 0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R29 2.55019 0.00000 0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R31 2.52315 -0.00000 0.00000 -0.00000 -0.00000 2.52315 R32 2.79137 -0.00000 0.00000 -0.00000 -0.00000 2.79136 R33 2.05064 -0.00000 0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04104 0.00000 0.00000 -0.00000 -0.00000 2.04104 R36 2.78902 0.00000 0.00000 0.00000 0.00000 2.78902 R37 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R38 2.64533 0.00000 0.00000 0.00000 0.00000 2.64533 R39 2.61822 0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 -0.00000 0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 -0.00000 0.00000 0.00000 0.00000 2.04842 R43 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R44 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 R47 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.55370 -0.00000 0.00000 -0.00000 -0.00000 1.55370 A2 1.86579 -0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79392 -0.00000 0.00000 -0.00000 -0.00000 1.79392 A4 1.79324 -0.00000 0.00000 -0.00000 -0.00000 1.79324 A5 1.90961 0.00000 0.00000 -0.00000 -0.00000 1.90961 A6 2.09550 -0.00000 0.00000 -0.00000 -0.00000 2.09550 A7 2.27783 0.00000 0.00000 0.00000 0.00000 2.27783 A8 1.94999 0.00000 0.00000 0.00000 0.00000 1.94999 A9 2.00108 0.00000 0.00000 0.00000 0.00000 2.00108 A10 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A11 2.12379 -0.00000 0.00000 -0.00000 -0.00000 2.12379 A12 1.92690 0.00000 0.00000 0.00000 0.00000 1.92690 A13 2.21214 -0.00000 0.00000 -0.00000 -0.00000 2.21214 A14 2.14415 -0.00000 0.00000 0.00000 0.00000 2.14415 A15 1.92600 0.00000 0.00000 0.00000 0.00000 1.92601 A16 1.88853 0.00000 0.00000 -0.00000 -0.00000 1.88853 A17 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A18 1.96016 -0.00000 0.00000 -0.00000 -0.00000 1.96016 A19 1.87680 0.00000 0.00000 0.00000 0.00000 1.87680 A20 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A21 1.97487 0.00000 0.00000 0.00000 0.00000 1.97487 A22 2.00859 0.00000 0.00000 0.00000 0.00000 2.00860 A23 2.00633 -0.00000 0.00000 -0.00000 -0.00000 2.00633 A24 2.11608 -0.00000 0.00000 -0.00000 -0.00000 2.11608 A25 2.10962 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2.09610 A44 2.19267 0.00000 0.00000 -0.00000 -0.00000 2.19267 A45 2.02851 -0.00000 0.00000 0.00000 0.00000 2.02851 A46 2.13351 -0.00000 0.00000 0.00000 0.00000 2.13351 A47 1.92954 -0.00000 0.00000 -0.00000 -0.00000 1.92954 A48 1.94413 0.00000 0.00000 -0.00000 -0.00000 1.94413 A49 1.99225 0.00000 0.00000 -0.00000 -0.00000 1.99225 A50 2.19586 -0.00000 0.00000 -0.00000 -0.00000 2.19586 A51 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A52 1.93209 -0.00000 0.00000 0.00000 0.00000 1.93209 A53 2.10284 0.00000 0.00000 -0.00000 -0.00000 2.10284 A54 2.24820 0.00000 0.00000 0.00000 0.00000 2.24820 A55 1.99670 -0.00000 0.00000 -0.00000 -0.00000 1.99670 A56 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A57 2.20879 -0.00000 0.00000 0.00000 0.00000 2.20879 A58 2.11891 0.00000 0.00000 0.00000 0.00000 2.11891 A59 2.08757 0.00000 0.00000 0.00000 0.00000 2.08757 A60 2.07671 -0.00000 0.00000 -0.00000 -0.00000 2.07671 A61 2.10775 -0.00000 0.00000 0.00000 0.00000 2.10775 A62 2.10186 -0.00000 0.00000 0.00000 0.00000 2.10186 A63 2.07351 0.00000 0.00000 -0.00000 -0.00000 2.07350 A64 2.08904 0.00000 0.00000 0.00000 0.00000 2.08904 A65 2.09974 -0.00000 0.00000 0.00000 0.00000 2.09974 A66 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A67 2.09603 0.00000 0.00000 -0.00000 -0.00000 2.09603 A68 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A69 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A70 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A71 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A72 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A73 2.10749 -0.00000 0.00000 0.00000 0.00000 2.10749 A74 2.07889 -0.00000 0.00000 -0.00000 -0.00000 2.07889 A75 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 A76 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 A77 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00773 0.00000 0.00000 0.00000 0.00000 0.00774 D2 3.13443 0.00000 0.00000 0.00001 0.00001 3.13444 D3 -0.00873 -0.00000 0.00000 0.00000 0.00000 -0.00873 D4 3.12197 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0.00000 -0.00001 -0.00001 -2.58471 D41 2.44943 0.00000 0.00000 0.00001 0.00001 2.44944 D42 -0.10031 0.00000 0.00000 -0.00000 -0.00000 -0.10032 D43 0.07800 -0.00000 0.00000 -0.00000 -0.00000 0.07800 D44 2.67106 -0.00000 0.00000 0.00000 0.00000 2.67106 D45 -2.39295 -0.00000 0.00000 0.00000 0.00000 -2.39295 D46 0.20010 -0.00000 0.00000 0.00000 0.00000 0.20011 D47 -2.89968 -0.00000 0.00000 -0.00002 -0.00002 -2.89970 D48 0.25884 -0.00000 0.00000 -0.00002 -0.00002 0.25882 D49 -0.27817 -0.00000 0.00000 -0.00001 -0.00001 -0.27818 D50 2.88035 -0.00000 0.00000 -0.00001 -0.00001 2.88034 D51 2.27674 -0.00000 0.00000 -0.00002 -0.00002 2.27671 D52 -0.84793 0.00000 0.00000 -0.00002 -0.00002 -0.84795 D53 0.06501 0.00000 0.00000 0.00003 0.00003 0.06504 D54 3.09160 0.00000 0.00000 0.00002 0.00002 3.09162 D55 -2.50839 0.00000 0.00000 0.00001 0.00001 -2.50838 D56 0.51819 0.00000 0.00000 0.00001 0.00001 0.51820 D57 1.22659 0.00000 0.00000 0.00003 0.00003 1.22661 D58 -2.03002 0.00000 0.00000 0.00002 0.00002 -2.02999 D59 -0.22249 -0.00000 0.00000 0.00001 0.00001 -0.22248 D60 -2.56454 -0.00000 0.00000 0.00001 0.00001 -2.56453 D61 2.28300 -0.00000 0.00000 -0.00000 -0.00000 2.28300 D62 -0.05905 0.00000 0.00000 -0.00000 -0.00000 -0.05905 D63 3.13257 0.00000 0.00000 0.00000 0.00000 3.13257 D64 -0.20337 0.00000 0.00000 0.00001 0.00001 -0.20337 D65 -0.02615 0.00000 0.00000 0.00000 0.00000 -0.02615 D66 2.92110 0.00000 0.00000 0.00001 0.00001 2.92110 D67 -2.83580 -0.00000 0.00000 0.00000 0.00000 -2.83580 D68 0.48865 0.00000 0.00000 -0.00000 -0.00000 0.48865 D69 0.49639 -0.00000 0.00000 -0.00000 -0.00000 0.49638 D70 -2.46235 -0.00000 0.00000 -0.00000 -0.00000 -2.46235 D71 -0.26150 -0.00000 0.00000 0.00000 0.00000 -0.26149 D72 2.68490 -0.00000 0.00000 0.00000 0.00000 2.68491 D73 2.76703 0.00000 0.00000 -0.00001 -0.00001 2.76702 D74 -0.25584 0.00000 0.00000 -0.00001 -0.00001 -0.25585 D75 -0.07126 -0.00000 0.00000 -0.00002 -0.00002 -0.07128 D76 3.05464 -0.00000 0.00000 -0.00001 -0.00001 3.05462 D77 1.26041 -0.00000 0.00000 -0.00002 -0.00002 1.26039 D78 -1.89688 -0.00000 0.00000 -0.00002 -0.00002 -1.89690 D79 -2.68651 -0.00000 0.00000 -0.00002 -0.00002 -2.68653 D80 0.43938 -0.00000 0.00000 -0.00002 -0.00002 0.43936 D81 0.00837 0.00000 0.00000 -0.00000 -0.00000 0.00837 D82 3.13965 0.00000 0.00000 -0.00000 -0.00000 3.13965 D83 -3.12118 0.00000 0.00000 -0.00000 -0.00000 -3.12118 D84 0.01011 -0.00000 0.00000 -0.00000 -0.00000 0.01010 D85 -2.95282 -0.00000 0.00000 -0.00003 -0.00003 -2.95285 D86 0.18930 -0.00000 0.00000 -0.00002 -0.00002 0.18927 D87 0.19951 -0.00000 0.00000 -0.00003 -0.00003 0.19949 D88 -2.94156 -0.00000 0.00000 -0.00002 -0.00002 -2.94158 D89 -3.13219 0.00000 0.00000 0.00000 0.00000 -3.13219 D90 0.02199 -0.00000 0.00000 0.00000 0.00000 0.02199 D91 0.00888 0.00000 0.00000 0.00000 0.00000 0.00888 D92 -3.12012 -0.00000 0.00000 -0.00000 -0.00000 -3.12012 D93 3.13415 0.00000 0.00000 -0.00000 -0.00000 3.13415 D94 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D95 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D96 3.13567 -0.00000 0.00000 0.00000 0.00000 3.13567 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D99 3.12443 0.00000 0.00000 0.00000 0.00000 3.12443 D100 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D104 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D110 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 -0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00163 0.00000 0.00000 -0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.300962D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695279 5.257331 7.294681 2 9 0 -1.100823 8.022667 3.891021 3 9 0 3.912775 9.708389 3.997463 4 8 0 3.114905 5.640138 4.848033 5 1 0 3.295281 5.419604 3.912555 6 7 0 5.250490 7.453924 0.932549 7 7 0 4.383861 6.031045 2.448334 8 7 0 4.972036 7.081500 3.069419 9 7 0 2.056594 7.510315 8.469263 10 7 0 -0.504598 9.396263 15.391891 11 6 0 4.574715 6.304181 1.169929 12 6 0 5.477652 7.916552 2.150273 13 6 0 4.954539 7.172643 4.519309 14 6 0 3.552131 6.930103 5.046566 15 6 0 2.440550 8.033173 4.940779 16 6 0 1.079869 7.561376 4.598048 17 6 0 0.133632 8.438818 4.214298 18 6 0 0.374060 9.858617 4.381651 19 6 0 1.662492 10.257977 4.341418 20 6 0 2.679067 9.399453 4.452130 21 6 0 3.098847 7.552783 6.298593 22 6 0 2.318448 6.883486 7.359217 23 6 0 1.041575 5.476950 8.864614 24 6 0 1.332573 6.725917 9.338968 25 6 0 0.939181 7.282748 10.647944 26 6 0 0.403052 6.470689 11.655016 27 6 0 0.027892 7.009343 12.875148 28 6 0 0.191225 8.379798 13.107605 29 6 0 0.732456 9.200510 12.112290 30 6 0 1.102103 8.651016 10.894677 31 6 0 -0.193599 8.942237 14.371022 32 1 0 4.213595 5.649959 0.389927 33 1 0 5.989103 8.831506 2.408596 34 1 0 0.850602 6.506695 4.674686 35 1 0 -0.454835 10.488583 4.698967 36 1 0 3.738283 8.328414 6.707341 37 1 0 0.478285 4.686893 9.339029 38 1 0 0.285166 5.404500 11.496197 39 1 0 -0.385034 6.373624 13.649974 40 1 0 0.859557 10.261543 12.294735 41 1 0 1.521827 9.280141 10.118997 42 1 0 5.338635 8.148617 4.802715 43 1 0 5.601556 6.395977 4.935133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200978 0.000000 3 F 5.966645 5.290478 0.000000 4 O 2.854464 4.936060 4.232107 0.000000 5 H 3.745011 5.109025 4.333841 0.977900 0.000000 6 N 7.611916 7.029595 4.033087 4.814723 4.103868 7 N 5.595908 6.010796 4.018032 2.742556 1.924269 8 N 5.649563 6.200036 2.980578 2.947868 2.506847 9 N 2.566346 5.584988 5.317324 4.210807 5.164204 10 N 9.356016 11.597942 12.224713 11.763598 12.729024 11 C 6.848330 6.524513 4.474566 4.012536 3.153003 12 C 6.916844 6.805718 3.011915 4.247651 3.755413 13 C 4.689763 6.146926 2.790628 2.416792 2.488861 14 C 3.361560 4.917211 2.991581 1.376441 1.906189 15 C 3.715048 3.693700 2.421496 2.487966 2.935736 16 C 3.599887 2.338396 3.604958 2.809808 3.156760 17 C 4.695675 1.342226 3.992586 4.137900 4.382091 18 C 5.603855 2.405558 3.562677 5.052258 5.334643 19 C 5.807693 3.582650 2.341821 4.867300 5.124429 20 C 5.119093 4.061768 1.350629 3.805147 4.063257 21 C 2.869023 4.863581 3.256427 2.400541 3.206589 22 C 1.742666 5.001753 4.671546 2.913127 3.869965 23 C 1.714717 5.983910 7.059606 4.523080 5.441081 24 C 2.543111 6.105990 6.639598 4.952184 5.916471 25 C 3.989784 7.096838 7.678209 6.408660 7.374820 26 C 4.706869 8.059150 9.024355 7.374211 8.331594 27 C 6.082051 9.111277 10.059346 8.708556 9.671151 28 C 6.767723 9.313558 9.930245 9.180097 10.146272 29 C 6.299607 8.505145 8.730567 8.433371 9.386105 30 C 4.982864 7.368780 7.522598 7.048310 8.000130 31 C 8.198842 10.559313 11.183025 10.608364 11.574142 32 H 7.360142 6.791939 5.438351 4.591505 3.647640 33 H 7.421959 7.288268 2.757636 4.939301 4.599961 34 H 3.023038 2.592367 4.481783 2.430646 2.781917 35 H 6.223080 2.674102 4.491862 6.022681 6.354240 36 H 3.735022 5.607325 3.046017 3.327530 4.058109 37 H 2.446597 6.580408 8.095893 5.294289 6.157837 38 H 4.434277 8.161769 9.376247 7.229179 8.159205 39 H 6.779644 9.923148 11.079837 9.500618 10.453334 40 H 7.123280 8.915048 8.858490 9.049716 9.981886 41 H 4.918319 6.873662 6.585834 6.600802 7.521224 42 H 5.276692 6.504896 2.261503 3.352536 3.523519 43 H 4.703507 6.975542 3.834486 2.600444 2.705156 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354679 0.000000 9 N 8.185733 6.622387 6.151585 0.000000 10 N 15.683313 14.239291 13.681921 7.618351 0.000000 11 C 1.354596 1.321116 2.090491 7.815112 15.415077 12 C 1.322300 2.200081 1.340816 7.197104 14.605386 13 C 3.609925 2.432665 1.452857 4.910626 12.367687 14 C 4.481512 2.872436 2.438885 3.779965 11.382651 15 C 4.929219 3.741291 3.288783 3.587618 10.943384 16 C 5.553513 4.228421 4.209032 3.992857 11.062748 17 C 6.158094 5.194270 5.153951 4.760738 11.236664 18 C 6.438821 5.870820 5.529531 5.005398 11.054917 19 C 5.688307 5.371832 4.760365 4.974341 11.293882 20 C 4.773337 4.274072 3.541539 4.482597 11.393599 21 C 5.782195 4.334911 3.762780 2.408299 9.953456 22 C 7.086913 5.395309 5.048079 1.301417 8.877358 23 C 9.194621 7.255794 7.183829 2.306760 7.768978 24 C 9.303116 7.567962 7.258056 1.376907 6.866135 25 C 10.630409 8.981436 8.587110 2.459075 5.390406 26 C 11.808290 10.040076 9.744803 3.736849 4.831878 27 C 13.042195 11.342397 10.981897 4.876312 3.509263 28 C 13.216860 11.692515 11.194056 5.074427 2.595252 29 C 12.183998 10.806032 10.209689 4.228681 3.510613 30 C 10.857539 9.432651 8.869860 2.845151 4.833406 31 C 14.575519 13.098805 12.564727 6.476459 1.159755 32 H 2.150321 2.100299 3.131170 8.566753 16.166480 33 H 2.149884 3.228152 2.129233 7.344512 14.527665 34 H 5.853191 4.203190 4.460213 4.106152 11.182336 35 H 7.479692 6.953271 6.611700 5.421484 10.748687 36 H 6.033219 4.881989 4.038739 2.569384 9.724390 37 H 10.054816 8.033801 8.076878 3.349518 7.731841 38 H 11.850959 9.952672 9.787219 4.090811 5.633324 39 H 13.952028 12.179346 11.880548 5.838953 3.490690 40 H 12.500492 11.281376 10.589221 4.861726 3.493137 41 H 10.081113 8.808345 8.150737 2.477878 5.650070 42 H 3.933008 3.307388 2.068199 4.962137 12.158563 43 H 4.154898 2.792871 2.084976 5.128215 12.475200 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537594 0.000000 14 C 4.057804 3.615138 1.517753 0.000000 15 C 4.665124 4.126077 2.690407 1.569575 0.000000 16 C 5.054353 5.045616 3.894917 2.590705 1.480374 17 C 5.792070 5.752522 4.993733 3.828188 2.452384 18 C 6.371395 5.898925 5.311703 4.372464 2.813405 19 C 5.845673 4.983858 4.515363 3.891365 2.431946 20 C 4.893571 3.915306 3.184488 2.685756 1.470507 21 C 5.480912 4.795790 2.598837 1.469956 1.583600 22 C 6.613140 6.179069 3.885571 2.621546 2.680584 23 C 8.507383 8.409091 6.088377 4.795001 4.887524 24 C 8.799009 8.383116 6.045437 4.836616 4.720233 25 C 10.198406 9.654525 7.327714 6.190905 5.948864 26 C 11.285723 10.871165 8.492766 7.334805 7.188444 27 C 12.577082 12.064238 9.701471 8.585641 8.356037 28 C 12.885313 12.174729 9.894706 8.853116 8.478010 29 C 11.953533 11.108881 8.921412 7.939130 7.463969 30 C 10.589495 9.805584 7.594219 6.569976 6.133684 31 C 14.281633 13.511545 11.255711 10.248154 9.833343 32 H 1.080193 3.135937 4.463112 4.874484 5.434487 33 H 3.149947 1.079563 2.877023 4.063625 4.431875 34 H 5.117944 5.456184 4.160520 2.759678 2.220106 35 H 7.433687 6.950222 6.347367 5.370231 3.804046 36 H 5.954836 4.895090 2.757275 2.179014 2.211792 37 H 9.280656 9.332877 7.031750 5.736355 5.864528 38 H 11.217908 10.982650 8.579413 7.389063 7.384382 39 H 13.429648 12.999801 10.607474 9.477846 9.305273 40 H 12.378385 11.390167 9.314903 8.419288 7.845116 41 H 9.912734 9.000472 6.897939 5.947636 5.404899 42 H 4.145196 2.666201 1.086450 2.176198 2.903668 43 H 3.903792 3.175366 1.093047 2.120814 3.559832 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412946 1.449704 0.000000 19 C 2.770734 2.379688 1.349505 0.000000 20 C 2.440749 2.731048 2.351352 1.335196 0.000000 21 C 2.639735 3.731198 4.051666 3.634794 2.644963 22 C 3.101236 4.133157 4.636587 4.574339 3.861514 23 C 4.748672 5.587706 6.304089 6.610829 6.126780 24 C 4.820599 5.534775 5.942015 6.128605 5.730796 25 C 6.057943 6.586137 6.798594 7.010523 6.774640 26 C 7.172759 7.701324 8.023760 8.331773 8.101819 27 C 8.361924 8.778661 8.965360 9.276318 9.148146 28 C 8.594886 8.893689 8.852265 9.085054 9.063459 29 C 7.698785 7.957201 7.766874 7.897446 7.906132 30 C 6.390254 6.753550 6.663922 6.770640 6.674832 31 C 9.951860 10.174456 10.047364 10.284416 10.336619 32 H 5.584088 6.248971 6.956198 6.584546 5.737158 33 H 5.523360 6.140138 6.039586 4.948756 3.931276 34 H 1.082030 2.111659 3.398285 3.852577 3.429412 35 H 3.306666 2.186947 1.088400 2.159651 3.326932 36 H 3.479171 4.384172 4.366732 3.691844 2.712017 37 H 5.576869 6.360707 7.164719 7.577298 7.136768 38 H 7.271047 7.890253 8.394273 8.754663 8.444482 39 H 9.246300 9.672953 9.930921 10.292219 10.156017 40 H 8.159561 8.315212 7.938196 7.993745 8.096930 41 H 5.799169 6.123755 5.879553 5.861430 5.785052 42 H 4.303932 5.246189 5.267674 4.263358 2.959865 43 H 4.681606 5.881411 6.294675 5.548313 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540012 1.475885 0.000000 26 C 6.093398 4.721550 3.030111 2.508630 1.400382 27 C 7.278540 5.973941 4.411367 3.779826 2.421907 28 C 7.449889 6.309357 5.210815 4.270904 2.795154 29 C 6.489521 5.520478 4.950541 3.764979 2.421746 30 C 5.130018 4.135594 3.768224 2.485830 1.399849 31 C 8.828074 7.727500 6.622266 5.706386 4.230651 32 H 6.306802 7.326949 9.050523 9.462733 10.891038 33 H 5.012065 6.463523 8.798366 8.610856 9.787094 34 H 2.964115 3.082733 4.318835 4.694239 6.024111 35 H 4.879178 5.269227 6.686429 6.235551 6.900072 36 H 1.085153 2.128072 4.478494 3.909079 4.945376 37 H 4.932031 3.482941 1.080072 2.210753 2.943493 38 H 6.288640 4.841098 2.739093 2.738035 2.162194 39 H 8.220136 6.866032 5.073353 4.653929 3.404737 40 H 6.950217 6.156214 5.889923 4.632597 3.404626 41 H 4.479536 3.740982 4.033409 2.677372 2.146821 42 H 2.758500 4.154250 6.488572 6.216929 7.366928 43 H 3.075838 4.110067 6.089242 6.142218 7.426999 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412595 2.787701 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920405 13.238156 13.615095 12.733363 11.359468 33 H 11.057744 12.182159 12.177364 11.042200 9.794331 34 H 6.994755 8.256941 8.663568 7.911292 6.584045 35 H 8.078741 8.898768 8.693076 7.617490 6.647371 36 H 6.249352 7.317704 7.317625 6.245721 4.958559 37 H 2.924275 4.254499 5.284138 5.303614 4.303889 38 H 1.084380 2.131483 3.384946 3.871606 3.401334 39 H 2.147175 1.083975 2.156611 3.406543 3.871659 40 H 3.871462 3.406662 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609847 9.729651 9.773458 8.703635 7.437245 43 H 8.496285 9.720380 9.999826 9.115105 7.800413 31 32 33 34 35 31 C 0.000000 32 H 15.024430 0.000000 33 H 13.466169 4.165297 0.000000 34 H 10.051923 5.513881 6.078166 0.000000 35 H 9.798372 7.985884 7.036763 4.190488 0.000000 36 H 8.635305 6.878209 4.878370 3.973543 5.126611 37 H 6.624223 9.745074 9.776392 5.020597 7.487357 38 H 4.583604 11.783125 11.263380 6.933077 8.520437 39 H 2.674757 14.053467 13.154443 9.060921 9.851816 40 H 2.675944 13.200028 11.229113 8.494946 7.711995 41 H 4.597454 10.727472 8.922338 6.146793 5.894426 42 H 11.080973 5.194392 2.573178 4.780663 6.249040 43 H 11.362362 4.810601 3.530635 4.759375 7.313349 36 37 38 39 40 36 H 0.000000 37 H 5.551041 0.000000 38 H 6.588355 2.281584 0.000000 39 H 8.308014 4.708994 2.455021 0.000000 40 H 6.575943 6.321257 4.955649 4.301348 0.000000 41 H 4.178261 4.774439 4.294951 4.954973 2.477011 42 H 2.494204 7.495645 8.824422 10.685738 8.980922 43 H 3.216647 6.968729 8.502622 10.572995 9.570418 41 42 43 41 H 0.000000 42 H 6.641629 0.000000 43 H 7.199656 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248752 0.0642520 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8920797769 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8579626785 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000003 -0.000003 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 623. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3280 1790. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 623. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3255 241. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001523 -0.000000360 0.000000209 2 9 -0.000000103 -0.000002279 -0.000000137 3 9 -0.000001268 0.000001070 0.000000028 4 8 0.000001373 0.000000454 -0.000000034 5 1 0.000001459 0.000000502 0.000000134 6 7 0.000000280 0.000001666 0.000000074 7 7 0.000001347 0.000001346 0.000000079 8 7 0.000000183 0.000001830 0.000000088 9 7 -0.000000248 0.000000137 -0.000000018 10 7 -0.000001443 -0.000001381 -0.000000122 11 6 0.000000775 0.000001239 -0.000000061 12 6 0.000000241 0.000001982 0.000000369 13 6 0.000000433 0.000001705 0.000000143 14 6 0.000000686 0.000001317 0.000000103 15 6 -0.000000298 -0.000000318 0.000000310 16 6 0.000000027 -0.000000680 -0.000000143 17 6 -0.000000509 -0.000001388 -0.000000219 18 6 -0.000001620 -0.000001259 -0.000000082 19 6 -0.000001852 -0.000000646 -0.000000206 20 6 -0.000000822 0.000000499 -0.000000127 21 6 0.000000062 0.000000611 -0.000000065 22 6 0.000000390 0.000000107 0.000000006 23 6 0.000001247 -0.000000593 0.000000032 24 6 0.000000594 -0.000000555 0.000000062 25 6 0.000000080 -0.000000637 -0.000000054 26 6 0.000000551 -0.000000994 0.000000006 27 6 0.000000160 -0.000001181 -0.000000038 28 6 -0.000000717 -0.000001026 -0.000000093 29 6 -0.000001219 -0.000000687 -0.000000110 30 6 -0.000000840 -0.000000522 -0.000000084 31 6 -0.000001121 -0.000001271 -0.000000203 32 1 0.000001479 0.000001055 0.000000131 33 1 -0.000000670 0.000002312 0.000000074 34 1 0.000000749 -0.000001007 0.000000113 35 1 -0.000001746 -0.000001855 -0.000000198 36 1 -0.000000310 0.000000927 0.000000019 37 1 0.000001849 -0.000001003 0.000000058 38 1 0.000001316 -0.000001042 0.000000047 39 1 0.000000635 -0.000001411 -0.000000041 40 1 -0.000001934 -0.000000630 -0.000000179 41 1 -0.000001230 -0.000000276 -0.000000081 42 1 -0.000000311 0.000002004 0.000000142 43 1 0.000000823 0.000002238 0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002312 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 0.000000247 RMS 0.000000074 Search for a local minimum. Step number 225 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= 4.09D-11 DEPred=-4.30D-11 R=-9.52D-01 Trust test=-9.52D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-9.05477298D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99651170D-03 Quartic linear search produced a step of -0.78489. Iteration 1 RMS(Cart)= 0.00002760 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 -0.00000 -0.00000 3.29316 R2 3.24034 -0.00000 0.00000 0.00000 0.00000 3.24035 R3 2.53644 -0.00000 -0.00000 0.00000 0.00000 2.53644 R4 2.55232 0.00000 -0.00000 0.00000 0.00000 2.55232 R5 1.84796 0.00000 -0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 0.00000 0.00000 -0.00000 0.00000 2.60110 R7 2.55982 0.00000 0.00000 0.00000 0.00000 2.55982 R8 2.49879 0.00000 0.00000 -0.00000 0.00000 2.49879 R9 2.55997 0.00000 -0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 -0.00000 -0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 0.00000 0.00000 -0.00000 0.00000 2.74550 R13 2.45932 0.00000 0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 -0.00000 -0.00000 0.00000 -0.00000 2.60198 R15 2.19162 0.00000 0.00000 0.00000 0.00000 2.19162 R16 2.04127 0.00000 -0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 -0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86814 -0.00000 -0.00000 0.00000 -0.00000 2.86814 R19 2.05309 0.00000 0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 -0.00000 0.00000 0.00000 0.00001 2.96607 R22 2.77781 0.00000 -0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 0.00000 -0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 0.00000 0.00000 -0.00000 0.00000 2.77886 R25 2.99257 -0.00000 -0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 -0.00000 0.00000 0.00000 0.00000 2.54414 R27 2.04474 0.00000 0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 -0.00000 -0.00000 -0.00000 -0.00000 2.73954 R29 2.55019 0.00000 0.00000 0.00000 0.00000 2.55020 R30 2.05678 -0.00000 -0.00000 0.00000 -0.00000 2.05678 R31 2.52315 0.00000 0.00000 0.00000 0.00000 2.52316 R32 2.79136 0.00000 0.00000 0.00000 0.00000 2.79137 R33 2.05064 0.00000 0.00000 -0.00000 0.00000 2.05064 R34 2.58389 -0.00000 -0.00000 0.00000 -0.00000 2.58389 R35 2.04104 -0.00000 0.00000 0.00000 0.00000 2.04104 R36 2.78902 -0.00000 -0.00000 0.00000 -0.00000 2.78902 R37 2.64634 0.00000 -0.00000 0.00000 0.00000 2.64634 R38 2.64533 0.00000 -0.00000 0.00000 0.00000 2.64533 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 0.00000 0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 -0.00000 -0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 0.00000 0.00000 -0.00000 -0.00000 2.64369 R44 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 R45 2.61928 -0.00000 -0.00000 -0.00000 -0.00000 2.61927 R46 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 -0.00000 -0.00000 -0.00000 -0.00000 2.04723 A1 1.55370 0.00000 0.00000 -0.00000 -0.00000 1.55370 A2 1.86579 0.00000 -0.00000 -0.00000 -0.00000 1.86579 A3 1.79392 0.00000 0.00000 0.00000 0.00000 1.79392 A4 1.79324 0.00000 0.00000 -0.00000 0.00000 1.79324 A5 1.90961 -0.00000 0.00000 0.00000 0.00000 1.90961 A6 2.09550 0.00000 0.00000 -0.00000 0.00000 2.09550 A7 2.27783 -0.00000 -0.00000 0.00000 -0.00000 2.27783 A8 1.94999 0.00000 -0.00000 -0.00000 -0.00000 1.94999 A9 2.00108 -0.00000 -0.00000 0.00000 -0.00000 2.00108 A10 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A11 2.12379 0.00000 0.00000 -0.00000 0.00000 2.12379 A12 1.92690 -0.00000 -0.00000 -0.00000 -0.00000 1.92690 A13 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A14 2.14415 0.00000 -0.00000 -0.00000 -0.00000 2.14415 A15 1.92601 0.00000 -0.00000 -0.00000 -0.00000 1.92600 A16 1.88853 0.00000 0.00000 0.00000 0.00000 1.88853 A17 1.90492 -0.00000 0.00000 -0.00000 0.00000 1.90492 A18 1.96016 0.00000 0.00000 -0.00000 0.00000 1.96016 A19 1.87680 -0.00000 -0.00000 -0.00000 -0.00000 1.87680 A20 1.90688 0.00000 0.00000 0.00000 0.00000 1.90688 A21 1.97487 -0.00000 -0.00000 -0.00000 -0.00000 1.97487 A22 2.00860 -0.00000 -0.00000 0.00000 -0.00000 2.00860 A23 2.00633 0.00000 0.00000 0.00000 0.00000 2.00633 A24 2.11608 0.00000 0.00000 -0.00000 -0.00000 2.11608 A25 2.10962 0.00000 0.00000 0.00000 0.00000 2.10962 A26 2.02926 0.00000 -0.00000 -0.00000 -0.00001 2.02925 A27 2.16578 -0.00000 -0.00000 -0.00000 -0.00001 2.16577 A28 1.94794 -0.00000 0.00000 0.00000 0.00000 1.94794 A29 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A30 2.09364 -0.00000 0.00000 0.00000 0.00000 2.09365 A31 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A32 2.08174 -0.00000 -0.00000 0.00000 0.00000 2.08174 A33 2.10196 -0.00000 -0.00000 -0.00000 -0.00000 2.10196 A34 2.10946 -0.00000 -0.00000 -0.00000 -0.00000 2.10946 A35 2.07600 0.00000 0.00000 -0.00000 0.00000 2.07600 A36 2.08154 -0.00000 -0.00000 0.00000 -0.00000 2.08154 A37 2.03166 -0.00000 0.00000 0.00000 0.00000 2.03167 A38 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06486 A39 2.17064 -0.00000 -0.00000 -0.00000 -0.00000 2.17064 A40 2.13431 0.00000 0.00000 -0.00000 -0.00000 2.13430 A41 2.06297 0.00000 -0.00000 -0.00000 -0.00000 2.06297 A42 2.11820 0.00000 0.00000 -0.00000 -0.00000 2.11820 A43 2.09610 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-0.03496 D40 -2.58471 0.00000 0.00001 0.00000 0.00001 -2.58469 D41 2.44944 -0.00000 -0.00001 -0.00000 -0.00001 2.44942 D42 -0.10032 0.00000 0.00000 0.00000 0.00001 -0.10031 D43 0.07800 0.00000 0.00000 -0.00000 -0.00000 0.07800 D44 2.67106 -0.00000 -0.00000 -0.00000 -0.00000 2.67106 D45 -2.39295 0.00000 -0.00000 -0.00000 -0.00000 -2.39296 D46 0.20011 0.00000 -0.00000 -0.00000 -0.00001 0.20010 D47 -2.89970 0.00000 0.00002 0.00002 0.00004 -2.89966 D48 0.25882 0.00000 0.00002 0.00002 0.00004 0.25886 D49 -0.27818 0.00000 0.00001 0.00001 0.00002 -0.27816 D50 2.88034 0.00000 0.00001 0.00001 0.00002 2.88036 D51 2.27671 -0.00000 0.00002 0.00002 0.00004 2.27675 D52 -0.84795 -0.00000 0.00002 0.00002 0.00004 -0.84791 D53 0.06504 -0.00000 -0.00002 -0.00002 -0.00004 0.06499 D54 3.09162 -0.00000 -0.00002 -0.00002 -0.00004 3.09158 D55 -2.50838 -0.00000 -0.00001 -0.00001 -0.00002 -2.50840 D56 0.51820 -0.00000 -0.00001 -0.00001 -0.00002 0.51818 D57 1.22661 -0.00000 -0.00002 -0.00002 -0.00004 1.22657 D58 -2.02999 -0.00000 -0.00002 -0.00002 -0.00004 -2.03003 D59 -0.22248 -0.00000 -0.00001 -0.00001 -0.00002 -0.22250 D60 -2.56453 -0.00000 -0.00001 -0.00001 -0.00001 -2.56454 D61 2.28300 -0.00000 0.00000 0.00000 0.00001 2.28300 D62 -0.05905 -0.00000 0.00000 0.00000 0.00001 -0.05904 D63 3.13257 -0.00000 -0.00000 -0.00000 -0.00000 3.13257 D64 -0.20337 -0.00000 -0.00001 -0.00000 -0.00001 -0.20338 D65 -0.02615 -0.00000 -0.00000 -0.00000 -0.00000 -0.02615 D66 2.92110 -0.00000 -0.00000 -0.00000 -0.00001 2.92109 D67 -2.83580 -0.00000 -0.00000 -0.00000 -0.00001 -2.83581 D68 0.48865 0.00000 0.00000 -0.00000 -0.00000 0.48865 D69 0.49638 0.00000 0.00000 -0.00000 -0.00000 0.49638 D70 -2.46235 0.00000 0.00000 -0.00000 0.00000 -2.46235 D71 -0.26149 -0.00000 -0.00000 0.00000 -0.00000 -0.26150 D72 2.68491 -0.00000 -0.00000 0.00000 -0.00000 2.68491 D73 2.76702 0.00000 0.00001 0.00001 0.00002 2.76704 D74 -0.25585 0.00000 0.00001 0.00001 0.00001 -0.25584 D75 -0.07128 0.00000 0.00001 -0.00000 0.00001 -0.07126 D76 3.05462 0.00000 0.00001 0.00000 0.00001 3.05463 D77 1.26039 0.00000 0.00002 -0.00000 0.00002 1.26041 D78 -1.89690 0.00000 0.00001 0.00000 0.00002 -1.89688 D79 -2.68653 0.00000 0.00002 -0.00000 0.00001 -2.68652 D80 0.43936 0.00000 0.00001 0.00000 0.00001 0.43938 D81 0.00837 0.00000 0.00000 0.00000 0.00000 0.00837 D82 3.13965 0.00000 0.00000 0.00000 0.00001 3.13965 D83 -3.12118 -0.00000 0.00000 -0.00000 0.00000 -3.12118 D84 0.01010 0.00000 0.00000 0.00000 0.00000 0.01011 D85 -2.95285 0.00000 0.00002 -0.00001 0.00001 -2.95283 D86 0.18927 0.00000 0.00002 -0.00001 0.00001 0.18928 D87 0.19949 0.00000 0.00002 -0.00001 0.00001 0.19950 D88 -2.94158 0.00000 0.00002 -0.00001 0.00001 -2.94157 D89 -3.13219 -0.00000 -0.00000 -0.00000 -0.00000 -3.13220 D90 0.02199 -0.00000 -0.00000 -0.00000 -0.00000 0.02199 D91 0.00888 -0.00000 -0.00000 -0.00000 -0.00000 0.00888 D92 -3.12012 0.00000 0.00000 -0.00000 0.00000 -3.12012 D93 3.13415 0.00000 0.00000 0.00000 0.00001 3.13416 D94 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D95 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D96 3.13567 -0.00000 -0.00000 -0.00000 -0.00000 3.13567 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14009 0.00000 0.00000 -0.00000 0.00000 -3.14008 D99 3.12443 -0.00000 -0.00000 -0.00000 -0.00000 3.12443 D100 -0.01088 -0.00000 -0.00000 0.00000 -0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13395 -0.00000 -0.00000 0.00000 -0.00000 3.13395 D104 -0.00421 -0.00000 -0.00000 0.00000 0.00000 -0.00421 D105 0.00330 -0.00000 -0.00000 0.00000 -0.00000 0.00330 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D108 -0.00186 -0.00000 -0.00000 -0.00000 -0.00000 -0.00186 D109 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D110 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D111 -3.13895 -0.00000 -0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 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 0.000028 0.000004 NO Predicted change in Energy=-1.961457D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695287 5.257319 7.294695 2 9 0 -1.100804 8.022646 3.890978 3 9 0 3.912798 9.708380 3.997507 4 8 0 3.114903 5.640129 4.848035 5 1 0 3.295255 5.419609 3.912551 6 7 0 5.250493 7.453954 0.932555 7 7 0 4.383815 6.031084 2.448319 8 7 0 4.972023 7.081511 3.069420 9 7 0 2.056588 7.510312 8.469267 10 7 0 -0.504585 9.396271 15.391897 11 6 0 4.574679 6.304231 1.169918 12 6 0 5.477670 7.916557 2.150285 13 6 0 4.954538 7.172630 4.519312 14 6 0 3.552132 6.930092 5.046573 15 6 0 2.440551 8.033168 4.940793 16 6 0 1.079875 7.561369 4.598054 17 6 0 0.133646 8.438804 4.214268 18 6 0 0.374071 9.858604 4.381599 19 6 0 1.662503 10.257967 4.341387 20 6 0 2.679077 9.399444 4.452137 21 6 0 3.098851 7.552772 6.298602 22 6 0 2.318449 6.883478 7.359226 23 6 0 1.041575 5.476944 8.864625 24 6 0 1.332568 6.725915 9.338974 25 6 0 0.939174 7.282749 10.647948 26 6 0 0.403062 6.470689 11.655028 27 6 0 0.027906 7.009345 12.875160 28 6 0 0.191226 8.379803 13.107609 29 6 0 0.732440 9.200516 12.112286 30 6 0 1.102083 8.651020 10.894673 31 6 0 -0.193592 8.942243 14.371027 32 1 0 4.213538 5.650031 0.389907 33 1 0 5.989150 8.831492 2.408623 34 1 0 0.850602 6.506690 4.674715 35 1 0 -0.454831 10.488576 4.698886 36 1 0 3.738294 8.328397 6.707350 37 1 0 0.478285 4.686888 9.339043 38 1 0 0.285189 5.404497 11.496215 39 1 0 -0.385007 6.373626 13.649993 40 1 0 0.859532 10.261551 12.294725 41 1 0 1.521795 9.280146 10.118987 42 1 0 5.338644 8.148596 4.802731 43 1 0 5.601551 6.395951 4.935117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201004 0.000000 3 F 5.966637 5.290487 0.000000 4 O 2.854470 4.936044 4.232103 0.000000 5 H 3.745015 5.108972 4.333836 0.977900 0.000000 6 N 7.611933 7.029556 4.033088 4.814737 4.103887 7 N 5.595914 6.010709 4.018003 2.742557 1.924276 8 N 5.649569 6.199993 2.980561 2.947872 2.506858 9 N 2.566346 5.585010 5.317298 4.210812 5.164204 10 N 9.356016 11.597994 12.224681 11.763601 12.729023 11 C 6.848344 6.524433 4.474548 4.012546 3.153017 12 C 6.916858 6.805702 3.011923 4.247663 3.755431 13 C 4.689764 6.146909 2.790615 2.416790 2.488867 14 C 3.361562 4.917203 2.991572 1.376441 1.906188 15 C 3.715052 3.693700 2.421495 2.487968 2.935726 16 C 3.599896 2.338395 3.604964 2.809802 3.156732 17 C 4.695700 1.342226 3.992593 4.137890 4.382047 18 C 5.603888 2.405558 3.562679 5.052252 5.334604 19 C 5.807718 3.582652 2.341821 4.867298 5.124401 20 C 5.119100 4.061769 1.350629 3.805145 4.063239 21 C 2.869024 4.863592 3.256409 2.400542 3.206587 22 C 1.742666 5.001773 4.671528 2.913131 3.869965 23 C 1.714717 5.983941 7.059590 4.523087 5.441085 24 C 2.543111 6.106019 6.639575 4.952190 5.916473 25 C 3.989784 7.096872 7.678183 6.408665 7.374821 26 C 4.706868 8.059196 9.024329 7.374216 8.331597 27 C 6.082050 9.111327 10.059319 8.708561 9.671153 28 C 6.767723 9.313602 9.930215 9.180101 10.146272 29 C 6.299608 8.505178 8.730535 8.433375 9.386103 30 C 4.982864 7.368806 7.522568 7.048314 8.000128 31 C 8.198842 10.559362 11.182993 10.608368 11.574141 32 H 7.360157 6.791836 5.438329 4.591515 3.647651 33 H 7.421972 7.288282 2.757666 4.939314 4.599980 34 H 3.023031 2.592364 4.481793 2.430643 2.781899 35 H 6.223125 2.674099 4.491862 6.022681 6.354203 36 H 3.735020 5.607343 3.045989 3.327529 4.058107 37 H 2.446598 6.580441 8.095880 5.294296 6.157842 38 H 4.434276 8.161820 9.376224 7.229184 8.159209 39 H 6.779643 9.923205 11.079810 9.500623 10.453337 40 H 7.123280 8.915075 8.858457 9.049719 9.981883 41 H 4.918319 6.873676 6.585803 6.600806 7.521220 42 H 5.276687 6.504894 2.261492 3.352534 3.523526 43 H 4.703509 6.975523 3.834473 2.600436 2.705160 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185734 6.622380 6.151584 0.000000 10 N 15.683306 14.239282 13.681915 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815108 15.415068 12 C 1.322300 2.200081 1.340816 7.197108 14.605383 13 C 3.609925 2.432666 1.452858 4.910631 12.367689 14 C 4.481519 2.872427 2.438884 3.779966 11.382650 15 C 4.929223 3.741262 3.288774 3.587609 10.943375 16 C 5.553510 4.228374 4.209014 3.992852 11.062750 17 C 6.158059 5.194191 5.153912 4.760759 11.236703 18 C 6.438769 5.870735 5.529487 5.005434 11.054974 19 C 5.688260 5.371758 4.760325 4.974366 11.293918 20 C 4.773319 4.274023 3.541514 4.482594 11.393597 21 C 5.782196 4.334898 3.762775 2.408299 9.953454 22 C 7.086919 5.395305 5.048080 1.301417 8.877357 23 C 9.194634 7.255799 7.183834 2.306760 7.768978 24 C 9.303121 7.567960 7.258057 1.376907 6.866135 25 C 10.630411 8.981432 8.587110 2.459074 5.390405 26 C 11.808295 10.040076 9.744803 3.736848 4.831878 27 C 13.042197 11.342396 10.981896 4.876311 3.509263 28 C 13.216857 11.692508 11.194053 5.074426 2.595252 29 C 12.183993 10.806021 10.209685 4.228681 3.510613 30 C 10.857535 9.432641 8.869858 2.845151 4.833406 31 C 14.575514 13.098797 12.564722 6.476458 1.159756 32 H 2.150321 2.100299 3.131170 8.566747 16.166469 33 H 2.149884 3.228152 2.129233 7.344520 14.527662 34 H 5.853214 4.203169 4.460213 4.106128 11.182317 35 H 7.479633 6.953185 6.611656 5.421536 10.748771 36 H 6.033212 4.881976 4.038731 2.569388 9.724389 37 H 10.054833 8.033809 8.076885 3.349518 7.731841 38 H 11.850968 9.952676 9.787220 4.090809 5.633323 39 H 13.952032 12.179346 11.880547 5.838951 3.490689 40 H 12.500482 11.281362 10.589216 4.861727 3.493137 41 H 10.081106 8.808332 8.150734 2.477880 5.650069 42 H 3.933009 3.307388 2.068200 4.962136 12.158555 43 H 4.154891 2.792879 2.084976 5.128234 12.475218 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057803 3.615148 1.517752 0.000000 15 C 4.665107 4.126090 2.690409 1.569578 0.000000 16 C 5.054322 5.045624 3.894911 2.590702 1.480373 17 C 5.791998 5.752508 4.993720 3.828183 2.452384 18 C 6.371309 5.898900 5.311695 4.372464 2.813407 19 C 5.845598 4.983836 4.515358 3.891367 2.431950 20 C 4.893528 3.915303 3.184484 2.685755 1.470507 21 C 5.480905 4.795795 2.598838 1.469955 1.583598 22 C 6.613141 6.179077 3.885574 2.621547 2.680581 23 C 8.507393 8.409102 6.088381 4.795003 4.887522 24 C 8.799010 8.383123 6.045442 4.836616 4.720226 25 C 10.198404 9.654529 7.327718 6.190906 5.948855 26 C 11.285727 10.871169 8.492768 7.334805 7.188439 27 C 12.577083 12.064240 9.701472 8.585640 8.356031 28 C 12.885306 12.174729 9.894709 8.853115 8.478001 29 C 11.953522 11.108880 8.921418 7.939130 7.463957 30 C 10.589485 9.805585 7.594226 6.569977 6.133671 31 C 14.281625 13.511542 11.255713 10.248153 9.833334 32 H 1.080193 3.135937 4.463112 4.874480 5.434463 33 H 3.149947 1.079563 2.877021 4.063639 4.431902 34 H 5.117943 5.456209 4.160518 2.759676 2.220105 35 H 7.433595 6.950195 6.347363 5.370237 3.804049 36 H 5.954825 4.895087 2.757273 2.179011 2.211791 37 H 9.280670 9.332890 7.031754 5.736357 5.864527 38 H 11.217917 10.982655 8.579411 7.389062 7.384379 39 H 13.429652 12.999803 10.607473 9.477845 9.305268 40 H 12.378369 11.390164 9.314911 8.419288 7.845102 41 H 9.912719 9.000473 6.897950 5.947638 5.404883 42 H 4.145197 2.666203 1.086450 2.176198 2.903675 43 H 3.903793 3.175355 1.093047 2.120813 3.559836 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770736 2.379689 1.349506 0.000000 20 C 2.440750 2.731049 2.351352 1.335196 0.000000 21 C 2.639735 3.731211 4.051689 3.634814 2.644965 22 C 3.101237 4.133178 4.636620 4.574363 3.861516 23 C 4.748676 5.587734 6.304128 6.610857 6.126783 24 C 4.820598 5.534801 5.942056 6.128633 5.730796 25 C 6.057941 6.586166 6.798639 7.010553 6.774639 26 C 7.172764 7.701362 8.023813 8.331808 8.101820 27 C 8.361929 8.778700 8.965415 9.276354 9.148147 28 C 8.594886 8.893723 8.852318 9.085087 9.063457 29 C 7.698779 7.957226 7.766919 7.897474 7.906127 30 C 6.390246 6.753571 6.663962 6.770666 6.674827 31 C 9.951861 10.174493 10.047419 10.284450 10.336616 32 H 5.584045 6.248880 6.956091 6.584455 5.737106 33 H 5.523386 6.140153 6.039595 4.948765 3.931298 34 H 1.082030 2.111658 3.398283 3.852580 3.429415 35 H 3.306665 2.186945 1.088400 2.159651 3.326931 36 H 3.479174 4.384191 4.366766 3.691873 2.712022 37 H 5.576874 6.360736 7.164758 7.577326 7.136772 38 H 7.271056 7.890294 8.394327 8.754698 8.444485 39 H 9.246308 9.672997 9.930981 10.292257 10.156019 40 H 8.159551 8.315233 7.938236 7.993770 8.096922 41 H 5.799154 6.123767 5.879583 5.861450 5.785043 42 H 4.303934 5.246191 5.267681 4.263367 2.959871 43 H 4.681599 5.881399 6.294672 5.548314 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540012 1.475885 0.000000 26 C 6.093396 4.721548 3.030111 2.508630 1.400382 27 C 7.278539 5.973940 4.411368 3.779826 2.421907 28 C 7.449888 6.309356 5.210815 4.270903 2.795154 29 C 6.489521 5.520478 4.950541 3.764978 2.421746 30 C 5.130019 4.135594 3.768224 2.485830 1.399849 31 C 8.828072 7.727498 6.622266 5.706385 4.230650 32 H 6.306792 7.326947 9.050534 9.462733 10.891035 33 H 5.012075 6.463534 8.798378 8.610864 9.787100 34 H 2.964104 3.082716 4.318819 4.694216 6.024087 35 H 4.879210 5.269271 6.686484 6.235610 6.900139 36 H 1.085153 2.128073 4.478495 3.909081 4.945378 37 H 4.932031 3.482942 1.080072 2.210753 2.943493 38 H 6.288637 4.841096 2.739094 2.738035 2.162194 39 H 8.220133 6.866030 5.073353 4.653928 3.404737 40 H 6.950218 6.156214 5.889923 4.632596 3.404626 41 H 4.479539 3.740984 4.033408 2.677372 2.146821 42 H 2.758499 4.154248 6.488568 6.216927 7.366926 43 H 3.075847 4.110079 6.089252 6.142235 7.427019 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720380 2.454134 1.435496 2.454822 3.721374 32 H 11.920409 13.238157 13.615087 12.733348 11.359454 33 H 11.057747 12.182161 12.177366 11.042203 9.794337 34 H 6.994738 8.256924 8.663546 7.911265 6.584016 35 H 8.078818 8.898850 8.693154 7.617559 6.647433 36 H 6.249350 7.317702 7.317626 6.245726 4.958565 37 H 2.924276 4.254501 5.284139 5.303613 4.303888 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609839 9.729643 9.773452 8.703635 7.437247 43 H 8.496298 9.720394 9.999845 9.115129 7.800439 31 32 33 34 35 31 C 0.000000 32 H 15.024420 0.000000 33 H 13.466168 4.165298 0.000000 34 H 10.051902 5.513872 6.078202 0.000000 35 H 9.798454 7.985768 7.036769 4.190484 0.000000 36 H 8.635305 6.878196 4.878371 3.973535 5.126655 37 H 6.624224 9.745090 9.776405 5.020583 7.487412 38 H 4.583603 11.783136 11.263383 6.933065 8.520514 39 H 2.674757 14.053472 13.154443 9.060908 9.851903 40 H 2.675944 13.200006 11.229116 8.494917 7.712059 41 H 4.597454 10.727451 8.922346 6.146759 5.894476 42 H 11.080966 5.194392 2.573180 4.780666 6.249052 43 H 11.362380 4.810604 3.530618 4.759368 7.313354 36 37 38 39 40 36 H 0.000000 37 H 5.551041 0.000000 38 H 6.588350 2.281588 0.000000 39 H 8.308010 4.708997 2.455021 0.000000 40 H 6.575950 6.321256 4.955649 4.301348 0.000000 41 H 4.178273 4.774437 4.294951 4.954973 2.477011 42 H 2.494198 7.495642 8.824411 10.685726 8.980924 43 H 3.216657 6.968738 8.502629 10.573005 9.570446 41 42 43 41 H 0.000000 42 H 6.641636 0.000000 43 H 7.199687 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248757 0.0642519 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8923453515 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8582282350 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-97198.chk" B after Tr= 0.000036 -0.000017 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. B after Tr= 0.000017 -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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2536. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2115 371. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2536. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3008 2914. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001385 -0.000000269 0.000000010 2 9 -0.000000274 -0.000002316 -0.000000184 3 9 -0.000001331 0.000001079 -0.000000099 4 8 0.000001180 0.000000673 0.000000110 5 1 0.000001688 0.000000543 0.000000129 6 7 0.000000237 0.000001715 0.000000014 7 7 0.000001315 0.000001194 0.000000024 8 7 0.000000545 0.000001620 0.000000274 9 7 0.000000070 -0.000000092 0.000000100 10 7 -0.000001361 -0.000001454 -0.000000250 11 6 0.000001044 0.000001288 0.000000160 12 6 -0.000000190 0.000002086 0.000000102 13 6 0.000000205 0.000001777 0.000000170 14 6 0.000000514 0.000000945 -0.000000001 15 6 -0.000000188 -0.000000188 -0.000000190 16 6 0.000000046 -0.000000683 0.000000013 17 6 -0.000000301 -0.000001401 0.000000042 18 6 -0.000001478 -0.000001274 -0.000000159 19 6 -0.000001736 -0.000000514 -0.000000007 20 6 -0.000001035 0.000000282 -0.000000028 21 6 -0.000000043 0.000000636 0.000000179 22 6 0.000000491 0.000000127 -0.000000028 23 6 0.000001379 -0.000000625 0.000000088 24 6 0.000000443 -0.000000387 0.000000060 25 6 0.000000117 -0.000000649 -0.000000012 26 6 0.000000552 -0.000000897 -0.000000154 27 6 0.000000204 -0.000001365 -0.000000095 28 6 -0.000000635 -0.000001079 -0.000000258 29 6 -0.000001153 -0.000000629 -0.000000266 30 6 -0.000000764 -0.000000668 -0.000000102 31 6 -0.000001356 -0.000001037 0.000000333 32 1 0.000001522 0.000001078 0.000000143 33 1 -0.000000668 0.000002395 0.000000086 34 1 0.000000811 -0.000000965 -0.000000144 35 1 -0.000001794 -0.000001828 -0.000000235 36 1 -0.000000534 0.000001091 0.000000040 37 1 0.000001856 -0.000001033 0.000000060 38 1 0.000001243 -0.000001025 0.000000042 39 1 0.000000552 -0.000001405 0.000000020 40 1 -0.000001911 -0.000000604 -0.000000115 41 1 -0.000001235 -0.000000281 -0.000000089 42 1 -0.000000251 0.000001974 0.000000032 43 1 0.000000837 0.000002164 0.000000183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002395 RMS 0.000000920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000424 RMS 0.000000088 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= -9.55D-12 DEPred=-1.96D-11 R= 4.87D-01 Trust test= 4.87D-01 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-1.74531900D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35092 0.64908 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29316 0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24035 0.00000 -0.00000 0.00000 0.00000 3.24035 R3 2.53644 0.00000 -0.00000 0.00000 -0.00000 2.53644 R4 2.55232 0.00000 -0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 0.00000 0.00000 -0.00000 0.00000 1.84796 R6 2.60110 -0.00000 -0.00000 0.00000 0.00000 2.60110 R7 2.55982 -0.00000 -0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 0.00000 -0.00000 0.00000 0.00000 2.49879 R9 2.55997 0.00000 0.00000 -0.00000 0.00000 2.55997 R10 2.49655 -0.00000 -0.00000 0.00000 -0.00000 2.49655 R11 2.53378 0.00000 0.00000 -0.00000 0.00000 2.53378 R12 2.74550 0.00000 -0.00000 0.00000 0.00000 2.74550 R13 2.45932 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0.02199 D91 0.00888 -0.00000 0.00000 -0.00000 -0.00000 0.00888 D92 -3.12012 -0.00000 -0.00000 0.00000 -0.00000 -3.12012 D93 3.13416 0.00000 -0.00000 0.00000 -0.00000 3.13415 D94 -0.00644 0.00000 -0.00000 0.00000 0.00000 -0.00644 D95 -0.00693 0.00000 -0.00000 0.00000 -0.00000 -0.00693 D96 3.13567 -0.00000 0.00000 -0.00000 0.00000 3.13567 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14008 0.00000 -0.00000 0.00000 0.00000 -3.14008 D99 3.12443 -0.00000 0.00000 -0.00000 0.00000 3.12443 D100 -0.01088 -0.00000 0.00000 -0.00000 0.00000 -0.01088 D101 -0.00138 0.00000 -0.00000 0.00000 -0.00000 -0.00138 D102 -3.13954 0.00000 -0.00000 0.00000 -0.00000 -3.13954 D103 3.13395 0.00000 0.00000 -0.00000 -0.00000 3.13395 D104 -0.00421 0.00000 -0.00000 0.00000 -0.00000 -0.00421 D105 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D106 -3.14002 0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D110 3.14149 0.00000 -0.00000 0.00000 -0.00000 3.14149 D111 -3.13895 -0.00000 0.00000 -0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 -0.00000 0.00000 -0.00000 0.00163 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 0.000021 0.000004 NO Predicted change in Energy=-5.128546D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695256 5.257334 7.294680 2 9 0 -1.100815 8.022650 3.890969 3 9 0 3.912779 9.708389 3.997481 4 8 0 3.114901 5.640136 4.848034 5 1 0 3.295273 5.419607 3.912555 6 7 0 5.250512 7.453934 0.932562 7 7 0 4.383852 6.031061 2.448334 8 7 0 4.972036 7.081506 3.069428 9 7 0 2.056577 7.510317 8.469263 10 7 0 -0.504550 9.396257 15.391914 11 6 0 4.574719 6.304199 1.169932 12 6 0 5.477672 7.916553 2.150289 13 6 0 4.954535 7.172641 4.519319 14 6 0 3.552125 6.930102 5.046570 15 6 0 2.440543 8.033171 4.940778 16 6 0 1.079868 7.561370 4.598033 17 6 0 0.133635 8.438807 4.214262 18 6 0 0.374056 9.858607 4.381610 19 6 0 1.662487 10.257970 4.341394 20 6 0 2.679065 9.399450 4.452127 21 6 0 3.098833 7.552782 6.298595 22 6 0 2.318429 6.883487 7.359216 23 6 0 1.041553 5.476954 8.864613 24 6 0 1.332556 6.725920 9.338968 25 6 0 0.939172 7.282750 10.647947 26 6 0 0.403057 6.470689 11.655024 27 6 0 0.027911 7.009341 12.875161 28 6 0 0.191243 8.379797 13.107617 29 6 0 0.732458 9.200511 12.112296 30 6 0 1.102093 8.651018 10.894679 31 6 0 -0.193566 8.942233 14.371041 32 1 0 4.213596 5.649985 0.389924 33 1 0 5.989133 8.831500 2.408620 34 1 0 0.850601 6.506689 4.674678 35 1 0 -0.454845 10.488573 4.698911 36 1 0 3.738270 8.328412 6.707345 37 1 0 0.478261 4.686899 9.339029 38 1 0 0.285175 5.404499 11.496206 39 1 0 -0.385003 6.373620 13.649992 40 1 0 0.859559 10.261544 12.294740 41 1 0 1.521806 9.280146 10.118994 42 1 0 5.338633 8.148613 4.802731 43 1 0 5.601549 6.395971 4.935140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200984 0.000000 3 F 5.966642 5.290481 0.000000 4 O 2.854471 4.936052 4.232107 0.000000 5 H 3.745017 5.109001 4.333841 0.977900 0.000000 6 N 7.611928 7.029578 4.033092 4.814730 4.103877 7 N 5.595915 6.010756 4.018022 2.742557 1.924272 8 N 5.649570 6.200016 2.980573 2.947870 2.506852 9 N 2.566346 5.585014 5.317315 4.210810 5.164206 10 N 9.356017 11.598020 12.224702 11.763600 12.729026 11 C 6.848341 6.524477 4.474562 4.012541 3.153010 12 C 6.916854 6.805711 3.011923 4.247657 3.755421 13 C 4.689769 6.146918 2.790625 2.416791 2.488864 14 C 3.361564 4.917207 2.991578 1.376442 1.906189 15 C 3.715048 3.693701 2.421496 2.487966 2.935732 16 C 3.599888 2.338396 3.604960 2.809804 3.156747 17 C 4.695679 1.342226 3.992589 4.137895 4.382072 18 C 5.603861 2.405558 3.562679 5.052255 5.334627 19 C 5.807697 3.582650 2.341821 4.867297 5.124417 20 C 5.119093 4.061769 1.350629 3.805146 4.063251 21 C 2.869024 4.863587 3.256420 2.400542 3.206589 22 C 1.742666 5.001766 4.671540 2.913130 3.869967 23 C 1.714717 5.983932 7.059601 4.523087 5.441087 24 C 2.543111 6.106021 6.639590 4.952189 5.916475 25 C 3.989784 7.096883 7.678200 6.408663 7.374823 26 C 4.706869 8.059204 9.024346 7.374214 8.331597 27 C 6.082051 9.111340 10.059337 8.708559 9.671154 28 C 6.767723 9.313623 9.930235 9.180100 10.146275 29 C 6.299607 8.505202 8.730556 8.433374 9.386107 30 C 4.982864 7.368826 7.522588 7.048313 8.000132 31 C 8.198842 10.559386 11.183014 10.608367 11.574144 32 H 7.360153 6.791893 5.438345 4.591510 3.647645 33 H 7.421969 7.288276 2.757654 4.939307 4.599970 34 H 3.023035 2.592365 4.481787 2.430642 2.781906 35 H 6.223087 2.674103 4.491863 6.022679 6.354224 36 H 3.735022 5.607335 3.046006 3.327529 4.058108 37 H 2.446597 6.580431 8.095889 5.294296 6.157844 38 H 4.434277 8.161820 9.376239 7.229182 8.159208 39 H 6.779644 9.923216 11.079828 9.500621 10.453337 40 H 7.123280 8.915104 8.858479 9.049719 9.981888 41 H 4.918318 6.873699 6.585824 6.600806 7.521225 42 H 5.276694 6.504895 2.261501 3.352535 3.523522 43 H 4.703515 6.975533 3.834483 2.600441 2.705157 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185735 6.622385 6.151584 0.000000 10 N 15.683311 14.239287 13.681912 7.618349 0.000000 11 C 1.354596 1.321116 2.090491 7.815113 15.415077 12 C 1.322300 2.200080 1.340816 7.197107 14.605381 13 C 3.609925 2.432666 1.452858 4.910625 12.367676 14 C 4.481516 2.872433 2.438885 3.779966 11.382649 15 C 4.929223 3.741279 3.288779 3.587619 10.943392 16 C 5.553513 4.228400 4.209023 3.992867 11.062778 17 C 6.158082 5.194236 5.153934 4.760759 11.236721 18 C 6.438805 5.870786 5.529514 5.005421 11.054977 19 C 5.688293 5.371802 4.760350 4.974355 11.293919 20 C 4.773334 4.274053 3.541530 4.482599 11.393610 21 C 5.782197 4.334906 3.762779 2.408298 9.953453 22 C 7.086918 5.395309 5.048081 1.301417 8.877357 23 C 9.194631 7.255800 7.183833 2.306760 7.768979 24 C 9.303121 7.567964 7.258057 1.376907 6.866135 25 C 10.630413 8.981436 8.587109 2.459074 5.390406 26 C 11.808294 10.040077 9.744800 3.736848 4.831879 27 C 13.042197 11.342397 10.981893 4.876310 3.509264 28 C 13.216861 11.692512 11.194051 5.074426 2.595252 29 C 12.183998 10.806028 10.209684 4.228680 3.510613 30 C 10.857540 9.432648 8.869857 2.845151 4.833406 31 C 14.575518 13.098801 12.564720 6.476458 1.159755 32 H 2.150321 2.100299 3.131170 8.566754 16.166482 33 H 2.149884 3.228152 2.129233 7.344516 14.527656 34 H 5.853198 4.203176 4.460209 4.106156 11.182361 35 H 7.479674 6.953236 6.611683 5.421512 10.748765 36 H 6.033217 4.881984 4.038736 2.569382 9.724380 37 H 10.054828 8.033809 8.076884 3.349518 7.731843 38 H 11.850964 9.952674 9.787216 4.090810 5.633324 39 H 13.952030 12.179346 11.880543 5.838951 3.490690 40 H 12.500490 11.281371 10.589215 4.861726 3.493137 41 H 10.081113 8.808342 8.150735 2.477879 5.650070 42 H 3.933008 3.307388 2.068199 4.962134 12.158545 43 H 4.154894 2.792875 2.084976 5.128218 12.475187 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057804 3.615143 1.517752 0.000000 15 C 4.665118 4.126085 2.690408 1.569576 0.000000 16 C 5.054339 5.045621 3.894914 2.590703 1.480374 17 C 5.792040 5.752518 4.993728 3.828186 2.452385 18 C 6.371362 5.898920 5.311700 4.372463 2.813406 19 C 5.845645 4.983854 4.515361 3.891364 2.431947 20 C 4.893556 3.915309 3.184487 2.685755 1.470507 21 C 5.480911 4.795794 2.598838 1.469956 1.583599 22 C 6.613143 6.179074 3.885573 2.621547 2.680583 23 C 8.507392 8.409099 6.088380 4.795005 4.887525 24 C 8.799013 8.383120 6.045437 4.836617 4.720235 25 C 10.198408 9.654526 7.327711 6.190905 5.948868 26 C 11.285728 10.871165 8.492760 7.334805 7.188450 27 C 12.577085 12.064237 9.701463 8.585639 8.356043 28 C 12.885313 12.174726 9.894697 8.853114 8.478017 29 C 11.953532 11.108879 8.921406 7.939129 7.463974 30 C 10.589495 9.805584 7.594216 6.569976 6.133688 31 C 14.281633 13.511540 11.255701 10.248152 9.833351 32 H 1.080193 3.135937 4.463112 4.874483 5.434478 33 H 3.149947 1.079563 2.877022 4.063632 4.431889 34 H 5.117939 5.456193 4.160517 2.759677 2.220106 35 H 7.433652 6.950217 6.347365 5.370232 3.804047 36 H 5.954832 4.895089 2.757274 2.179012 2.211792 37 H 9.280667 9.332886 7.031753 5.736359 5.864529 38 H 11.217914 10.982650 8.579406 7.389062 7.384387 39 H 13.429653 12.999799 10.607464 9.477844 9.305280 40 H 12.378382 11.390164 9.314898 8.419287 7.845121 41 H 9.912732 9.000473 6.897939 5.947637 5.404901 42 H 4.145197 2.666202 1.086450 2.176198 2.903672 43 H 3.903792 3.175360 1.093047 2.120814 3.559833 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770733 2.379687 1.349505 0.000000 20 C 2.440749 2.731049 2.351353 1.335196 0.000000 21 C 2.639736 3.731204 4.051675 3.634800 2.644963 22 C 3.101240 4.133169 4.636600 4.574347 3.861514 23 C 4.748680 5.587723 6.304106 6.610839 6.126782 24 C 4.820611 5.534800 5.942041 6.128620 5.730800 25 C 6.057960 6.586172 6.798630 7.010544 6.774646 26 C 7.172781 7.701365 8.023801 8.331798 8.101826 27 C 8.361949 8.778708 8.965408 9.276347 9.148155 28 C 8.594911 8.893737 8.852316 9.085085 9.063468 29 C 7.698807 7.957244 7.766920 7.897474 7.906140 30 C 6.390272 6.753585 6.663961 6.770663 6.674838 31 C 9.951889 10.174510 10.047421 10.284450 10.336629 32 H 5.584069 6.248933 6.956156 6.584511 5.737139 33 H 5.523373 6.140148 6.039596 4.948767 3.931290 34 H 1.082030 2.111658 3.398284 3.852577 3.429413 35 H 3.306665 2.186946 1.088400 2.159651 3.326932 36 H 3.479174 4.384181 4.366747 3.691855 2.712019 37 H 5.576877 6.360725 7.164735 7.577308 7.136770 38 H 7.271067 7.890291 8.394311 8.754685 8.444489 39 H 9.246327 9.673003 9.930972 10.292249 10.156027 40 H 8.159582 8.315255 7.938243 7.993774 8.096937 41 H 5.799182 6.123784 5.879585 5.861451 5.785055 42 H 4.303933 5.246191 5.267679 4.263363 2.959868 43 H 4.681602 5.881405 6.294674 5.548313 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863529 3.588525 2.540012 1.475885 0.000000 26 C 6.093396 4.721549 3.030112 2.508630 1.400381 27 C 7.278538 5.973940 4.411368 3.779826 2.421907 28 C 7.449887 6.309356 5.210816 4.270903 2.795154 29 C 6.489520 5.520477 4.950541 3.764978 2.421746 30 C 5.130018 4.135594 3.768224 2.485830 1.399849 31 C 8.828071 7.727499 6.622266 5.706386 4.230650 32 H 6.306799 7.326951 9.050533 9.462738 10.891042 33 H 5.012071 6.463530 8.798374 8.610860 9.787095 34 H 2.964113 3.082733 4.318840 4.694246 6.024123 35 H 4.879189 5.269242 6.686449 6.235582 6.900117 36 H 1.085153 2.128072 4.478494 3.909077 4.945372 37 H 4.932031 3.482942 1.080072 2.210753 2.943493 38 H 6.288637 4.841097 2.739094 2.738035 2.162194 39 H 8.220133 6.866031 5.073354 4.653928 3.404737 40 H 6.950216 6.156214 5.889923 4.632596 3.404626 41 H 4.479537 3.740983 4.033408 2.677372 2.146821 42 H 2.758501 4.154250 6.488571 6.216925 7.366921 43 H 3.075843 4.110072 6.089247 6.142221 7.426998 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920412 13.238162 13.615098 12.733363 11.359468 33 H 11.057742 12.182155 12.177360 11.042197 9.794331 34 H 6.994771 8.256961 8.663588 7.911308 6.584057 35 H 8.078793 8.898830 8.693141 7.617550 6.647421 36 H 6.249345 7.317696 7.317618 6.245716 4.958556 37 H 2.924277 4.254501 5.284140 5.303614 4.303888 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609835 9.729637 9.773444 8.703624 7.437238 43 H 8.496278 9.720370 9.999818 9.115101 7.800413 31 32 33 34 35 31 C 0.000000 32 H 15.024432 0.000000 33 H 13.466162 4.165298 0.000000 34 H 10.051945 5.513872 6.078181 0.000000 35 H 9.798445 7.985839 7.036773 4.190486 0.000000 36 H 8.635297 6.878205 4.878372 3.973543 5.126628 37 H 6.624225 9.745088 9.776400 5.020603 7.487377 38 H 4.583604 11.783134 11.263378 6.933093 8.520485 39 H 2.674758 14.053475 13.154438 9.060943 9.851881 40 H 2.675944 13.200025 11.229110 8.494961 7.712057 41 H 4.597454 10.727469 8.922341 6.146801 5.894468 42 H 11.080957 5.194392 2.573179 4.780664 6.249046 43 H 11.362351 4.810602 3.530627 4.759371 7.313351 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588348 2.281588 0.000000 39 H 8.308005 4.708997 2.455021 0.000000 40 H 6.575939 6.321257 4.955649 4.301348 0.000000 41 H 4.178261 4.774437 4.294951 4.954973 2.477011 42 H 2.494202 7.495645 8.824410 10.685722 8.980912 43 H 3.216651 6.968734 8.502614 10.572982 9.570415 41 42 43 41 H 0.000000 42 H 6.641626 0.000000 43 H 7.199661 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248745 0.0642518 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8914316896 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8573145974 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000029 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2285. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1805 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2285. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3323 2716. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001551 -0.000000307 0.000000117 2 9 -0.000000078 -0.000002254 -0.000000087 3 9 -0.000001304 0.000001003 -0.000000001 4 8 0.000001342 0.000000508 0.000000079 5 1 0.000001519 0.000000622 0.000000184 6 7 0.000000320 0.000001797 0.000000125 7 7 0.000001110 0.000001325 0.000000161 8 7 0.000000509 0.000001675 0.000000071 9 7 0.000000018 0.000000045 -0.000000005 10 7 -0.000001469 -0.000001396 -0.000000194 11 6 0.000000986 0.000001312 0.000000161 12 6 -0.000000065 0.000001999 0.000000128 13 6 0.000000389 0.000001786 0.000000050 14 6 0.000000477 0.000000604 0.000000075 15 6 -0.000000128 0.000000352 -0.000000017 16 6 0.000000067 -0.000000845 0.000000020 17 6 -0.000000691 -0.000001437 -0.000000131 18 6 -0.000001332 -0.000001319 -0.000000139 19 6 -0.000001552 -0.000000428 -0.000000138 20 6 -0.000001265 0.000000252 -0.000000145 21 6 0.000000029 0.000000569 -0.000000011 22 6 0.000000509 0.000000081 0.000000050 23 6 0.000001355 -0.000000675 0.000000042 24 6 0.000000447 -0.000000492 -0.000000027 25 6 0.000000100 -0.000000627 -0.000000022 26 6 0.000000602 -0.000000972 -0.000000015 27 6 0.000000179 -0.000001166 -0.000000015 28 6 -0.000000713 -0.000001085 -0.000000161 29 6 -0.000001222 -0.000000681 -0.000000117 30 6 -0.000000826 -0.000000544 -0.000000098 31 6 -0.000001157 -0.000001221 -0.000000031 32 1 0.000001463 0.000001083 0.000000146 33 1 -0.000000648 0.000002316 0.000000083 34 1 0.000000782 -0.000000996 0.000000008 35 1 -0.000001870 -0.000001800 -0.000000237 36 1 -0.000000508 0.000001062 0.000000025 37 1 0.000001838 -0.000000994 0.000000051 38 1 0.000001279 -0.000001035 0.000000032 39 1 0.000000575 -0.000001385 -0.000000037 40 1 -0.000001944 -0.000000633 -0.000000152 41 1 -0.000001223 -0.000000286 -0.000000087 42 1 -0.000000294 0.000002020 0.000000084 43 1 0.000000844 0.000002169 0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002316 RMS 0.000000916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000044 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= -4.05D-11 DEPred=-5.13D-11 R= 7.89D-01 Trust test= 7.89D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-3.11745266D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99651193D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001466 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24035 -0.00000 0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 -0.00000 0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 -0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 0.00000 0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 0.00000 0.00000 0.00000 0.00000 2.55982 R8 2.49879 -0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 -0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 0.00000 0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R15 2.19162 -0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 0.00000 0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 0.00000 0.00000 0.00000 0.00000 2.86814 R19 2.05309 0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R21 2.96607 0.00000 0.00000 0.00000 0.00000 2.96607 R22 2.77781 -0.00000 0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 0.00000 0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 -0.00000 0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 0.00000 0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R27 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R28 2.73954 0.00000 0.00000 -0.00000 -0.00000 2.73954 R29 2.55019 0.00000 0.00000 0.00000 0.00000 2.55020 R30 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R31 2.52315 -0.00000 0.00000 0.00000 0.00000 2.52315 R32 2.79137 -0.00000 0.00000 0.00000 0.00000 2.79137 R33 2.05064 0.00000 0.00000 0.00000 0.00000 2.05064 R34 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R35 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R36 2.78902 0.00000 0.00000 0.00000 0.00000 2.78902 R37 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R38 2.64533 0.00000 0.00000 0.00000 0.00000 2.64533 R39 2.61822 0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 -0.00000 0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R44 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.55370 0.00000 0.00000 -0.00000 -0.00000 1.55370 A2 1.86579 0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79392 0.00000 0.00000 0.00000 0.00000 1.79392 A4 1.79324 -0.00000 0.00000 0.00000 0.00000 1.79324 A5 1.90961 0.00000 0.00000 0.00000 0.00000 1.90961 A6 2.09550 -0.00000 0.00000 0.00000 0.00000 2.09550 A7 2.27783 -0.00000 0.00000 -0.00000 -0.00000 2.27783 A8 1.94999 -0.00000 0.00000 -0.00000 -0.00000 1.94999 A9 2.00108 -0.00000 0.00000 -0.00000 -0.00000 2.00108 A10 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A11 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A12 1.92690 -0.00000 0.00000 -0.00000 -0.00000 1.92690 A13 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A14 2.14415 0.00000 0.00000 -0.00000 -0.00000 2.14415 A15 1.92601 -0.00000 0.00000 -0.00000 -0.00000 1.92601 A16 1.88853 -0.00000 0.00000 0.00000 0.00000 1.88853 A17 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A18 1.96016 0.00000 0.00000 0.00000 0.00000 1.96016 A19 1.87680 -0.00000 0.00000 -0.00000 -0.00000 1.87680 A20 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A21 1.97487 -0.00000 0.00000 -0.00000 -0.00000 1.97487 A22 2.00859 0.00000 0.00000 0.00000 0.00000 2.00860 A23 2.00633 -0.00000 0.00000 0.00000 0.00000 2.00633 A24 2.11608 -0.00000 0.00000 -0.00000 -0.00000 2.11608 A25 2.10962 0.00000 0.00000 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2.19267 -0.00000 0.00000 -0.00000 -0.00000 2.19267 A45 2.02851 0.00000 0.00000 0.00000 0.00000 2.02851 A46 2.13351 0.00000 0.00000 -0.00000 -0.00000 2.13351 A47 1.92954 -0.00000 0.00000 -0.00000 -0.00000 1.92954 A48 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A49 1.99225 0.00000 0.00000 0.00000 0.00000 1.99225 A50 2.19586 -0.00000 0.00000 -0.00000 -0.00000 2.19586 A51 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A52 1.93209 0.00000 0.00000 0.00000 0.00000 1.93209 A53 2.10284 -0.00000 0.00000 -0.00000 -0.00000 2.10284 A54 2.24820 0.00000 0.00000 0.00000 0.00000 2.24820 A55 1.99670 0.00000 0.00000 -0.00000 -0.00000 1.99670 A56 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A57 2.20879 -0.00000 0.00000 -0.00000 -0.00000 2.20879 A58 2.11891 -0.00000 0.00000 -0.00000 -0.00000 2.11891 A59 2.08757 0.00000 0.00000 0.00000 0.00000 2.08757 A60 2.07671 -0.00000 0.00000 -0.00000 -0.00000 2.07671 A61 2.10775 0.00000 0.00000 0.00000 0.00000 2.10775 A62 2.10186 -0.00000 0.00000 0.00000 0.00000 2.10186 A63 2.07350 -0.00000 0.00000 -0.00000 -0.00000 2.07350 A64 2.08904 -0.00000 0.00000 -0.00000 -0.00000 2.08904 A65 2.09974 0.00000 0.00000 -0.00000 -0.00000 2.09974 A66 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A67 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A68 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A69 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A70 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A71 2.09417 -0.00000 0.00000 0.00000 0.00000 2.09417 A72 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A73 2.10749 -0.00000 0.00000 0.00000 0.00000 2.10749 A74 2.07889 0.00000 0.00000 0.00000 0.00000 2.07889 A75 2.09681 -0.00000 0.00000 -0.00000 -0.00000 2.09681 A76 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 A77 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00773 0.00000 0.00000 -0.00000 -0.00000 0.00773 D2 3.13443 0.00000 0.00000 0.00000 0.00000 3.13443 D3 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D4 3.12197 -0.00000 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0.00000 0.00000 0.00000 2.44943 D42 -0.10031 0.00000 0.00000 0.00001 0.00001 -0.10031 D43 0.07800 0.00000 0.00000 -0.00000 -0.00000 0.07800 D44 2.67106 0.00000 0.00000 -0.00000 -0.00000 2.67106 D45 -2.39295 0.00000 0.00000 -0.00000 -0.00000 -2.39295 D46 0.20010 0.00000 0.00000 -0.00000 -0.00000 0.20010 D47 -2.89968 -0.00000 0.00000 0.00001 0.00001 -2.89968 D48 0.25883 -0.00000 0.00000 0.00001 0.00001 0.25884 D49 -0.27818 0.00000 0.00000 0.00000 0.00000 -0.27817 D50 2.88034 0.00000 0.00000 0.00000 0.00000 2.88035 D51 2.27673 0.00000 0.00000 0.00001 0.00001 2.27674 D52 -0.84794 0.00000 0.00000 0.00001 0.00001 -0.84793 D53 0.06502 -0.00000 0.00000 -0.00001 -0.00001 0.06501 D54 3.09160 -0.00000 0.00000 -0.00001 -0.00001 3.09159 D55 -2.50839 -0.00000 0.00000 -0.00001 -0.00001 -2.50839 D56 0.51820 -0.00000 0.00000 -0.00001 -0.00001 0.51819 D57 1.22660 0.00000 0.00000 -0.00001 -0.00001 1.22659 D58 -2.03001 0.00000 0.00000 -0.00001 -0.00001 -2.03002 D59 -0.22249 0.00000 0.00000 -0.00000 -0.00000 -0.22249 D60 -2.56454 0.00000 0.00000 -0.00000 -0.00000 -2.56454 D61 2.28300 0.00000 0.00000 0.00000 0.00000 2.28300 D62 -0.05905 0.00000 0.00000 0.00000 0.00000 -0.05905 D63 3.13257 -0.00000 0.00000 -0.00000 -0.00000 3.13257 D64 -0.20337 0.00000 0.00000 -0.00000 -0.00000 -0.20337 D65 -0.02615 0.00000 0.00000 -0.00000 -0.00000 -0.02615 D66 2.92110 0.00000 0.00000 -0.00000 -0.00000 2.92110 D67 -2.83580 0.00000 0.00000 -0.00000 -0.00000 -2.83580 D68 0.48865 -0.00000 0.00000 -0.00000 -0.00000 0.48865 D69 0.49639 -0.00000 0.00000 -0.00000 -0.00000 0.49638 D70 -2.46235 -0.00000 0.00000 -0.00000 -0.00000 -2.46235 D71 -0.26150 -0.00000 0.00000 0.00000 0.00000 -0.26150 D72 2.68490 0.00000 0.00000 0.00000 0.00000 2.68491 D73 2.76702 0.00000 0.00000 0.00000 0.00000 2.76703 D74 -0.25585 0.00000 0.00000 0.00000 0.00000 -0.25584 D75 -0.07128 0.00000 0.00000 0.00001 0.00001 -0.07127 D76 3.05462 0.00000 0.00000 0.00001 0.00001 3.05463 D77 1.26039 0.00000 0.00000 0.00001 0.00001 1.26040 D78 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0.00000 0.00000 0.00000 0.00000 3.13567 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D99 3.12443 0.00000 0.00000 0.00000 0.00000 3.12443 D100 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 -0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D104 -0.00421 -0.00000 0.00000 0.00000 0.00000 -0.00421 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14145 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D110 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 0.00000 0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-7.560914D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695284 5.257323 7.294691 2 9 0 -1.100813 8.022651 3.890988 3 9 0 3.912787 9.708382 3.997485 4 8 0 3.114902 5.640133 4.848035 5 1 0 3.295264 5.419608 3.912553 6 7 0 5.250502 7.453942 0.932556 7 7 0 4.383827 6.031074 2.448325 8 7 0 4.972029 7.081508 3.069422 9 7 0 2.056584 7.510315 8.469264 10 7 0 -0.504580 9.396266 15.391900 11 6 0 4.574692 6.304216 1.169923 12 6 0 5.477673 7.916552 2.150285 13 6 0 4.954537 7.172636 4.519313 14 6 0 3.552130 6.930097 5.046571 15 6 0 2.440548 8.033170 4.940786 16 6 0 1.079871 7.561371 4.598049 17 6 0 0.133639 8.438807 4.214274 18 6 0 0.374064 9.858608 4.381612 19 6 0 1.662496 10.257969 4.341392 20 6 0 2.679071 9.399447 4.452130 21 6 0 3.098845 7.552778 6.298598 22 6 0 2.318444 6.883482 7.359222 23 6 0 1.041575 5.476945 8.864622 24 6 0 1.332567 6.725916 9.338972 25 6 0 0.939175 7.282749 10.647947 26 6 0 0.403057 6.470689 11.655024 27 6 0 0.027902 7.009344 12.875157 28 6 0 0.191229 8.379801 13.107610 29 6 0 0.732447 9.200513 12.112289 30 6 0 1.102090 8.651018 10.894675 31 6 0 -0.193588 8.942239 14.371029 32 1 0 4.213556 5.650012 0.389914 33 1 0 5.989149 8.831491 2.408619 34 1 0 0.850601 6.506691 4.674702 35 1 0 -0.454836 10.488578 4.698909 36 1 0 3.738286 8.328405 6.707346 37 1 0 0.478289 4.686887 9.339040 38 1 0 0.285178 5.404499 11.496208 39 1 0 -0.385015 6.373624 13.649987 40 1 0 0.859544 10.261548 12.294731 41 1 0 1.521805 9.280145 10.118991 42 1 0 5.338640 8.148605 4.802728 43 1 0 5.601551 6.395961 4.935127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200999 0.000000 3 F 5.966642 5.290483 0.000000 4 O 2.854468 4.936049 4.232104 0.000000 5 H 3.745014 5.108991 4.333836 0.977900 0.000000 6 N 7.611929 7.029576 4.033085 4.814734 4.103883 7 N 5.595911 6.010734 4.018006 2.742556 1.924273 8 N 5.649567 6.200010 2.980565 2.947871 2.506855 9 N 2.566346 5.585003 5.317311 4.210810 5.164204 10 N 9.356017 11.597986 12.224698 11.763600 12.729023 11 C 6.848340 6.524459 4.474547 4.012543 3.153013 12 C 6.916855 6.805717 3.011922 4.247661 3.755427 13 C 4.689763 6.146916 2.790620 2.416791 2.488866 14 C 3.361561 4.917206 2.991575 1.376442 1.906189 15 C 3.715052 3.693700 2.421495 2.487967 2.935729 16 C 3.599896 2.338395 3.604962 2.809805 3.156742 17 C 4.695694 1.342226 3.992591 4.137893 4.382063 18 C 5.603880 2.405558 3.562679 5.052254 5.334618 19 C 5.807711 3.582651 2.341821 4.867297 5.124410 20 C 5.119100 4.061769 1.350629 3.805145 4.063245 21 C 2.869024 4.863588 3.256417 2.400542 3.206588 22 C 1.742666 5.001766 4.671537 2.913129 3.869965 23 C 1.714717 5.983935 7.059599 4.523084 5.441083 24 C 2.543111 6.106012 6.639587 4.952188 5.916472 25 C 3.989784 7.096865 7.678197 6.408663 7.374821 26 C 4.706868 8.059184 9.024343 7.374214 8.331596 27 C 6.082050 9.111316 10.059333 8.708559 9.671152 28 C 6.767723 9.313594 9.930231 9.180099 10.146272 29 C 6.299608 8.505174 8.730552 8.433374 9.386104 30 C 4.982864 7.368803 7.522584 7.048312 8.000129 31 C 8.198842 10.559354 11.183010 10.608367 11.574141 32 H 7.360152 6.791866 5.438327 4.591511 3.647647 33 H 7.421970 7.288291 2.757665 4.939312 4.599976 34 H 3.023037 2.592365 4.481789 2.430644 2.781906 35 H 6.223113 2.674101 4.491862 6.022681 6.354216 36 H 3.735020 5.607337 3.046003 3.327529 4.058108 37 H 2.446597 6.580437 8.095888 5.294293 6.157839 38 H 4.434276 8.161805 9.376236 7.229182 8.159208 39 H 6.779643 9.923191 11.079824 9.500621 10.453336 40 H 7.123280 8.915074 8.858474 9.049718 9.981884 41 H 4.918319 6.873677 6.585819 6.600805 7.521222 42 H 5.276688 6.504897 2.261499 3.352535 3.523524 43 H 4.703505 6.975530 3.834479 2.600438 2.705158 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185735 6.622381 6.151585 0.000000 10 N 15.683310 14.239283 13.681916 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815109 15.415071 12 C 1.322301 2.200080 1.340816 7.197109 14.605385 13 C 3.609925 2.432666 1.452857 4.910629 12.367685 14 C 4.481517 2.872428 2.438885 3.779966 11.382650 15 C 4.929224 3.741267 3.288778 3.587613 10.943381 16 C 5.553516 4.228386 4.209022 3.992854 11.062755 17 C 6.158078 5.194214 5.153928 4.760752 11.236697 18 C 6.438793 5.870759 5.529504 5.005422 11.054963 19 C 5.688279 5.371777 4.760339 4.974358 11.293913 20 C 4.773327 4.274034 3.541523 4.482597 11.393604 21 C 5.782197 4.334900 3.762777 2.408299 9.953455 22 C 7.086919 5.395304 5.048080 1.301417 8.877357 23 C 9.194631 7.255796 7.183831 2.306760 7.768979 24 C 9.303121 7.567959 7.258057 1.376907 6.866135 25 C 10.630412 8.981432 8.587110 2.459074 5.390406 26 C 11.808295 10.040074 9.744802 3.736849 4.831879 27 C 13.042198 11.342394 10.981896 4.876311 3.509264 28 C 13.216860 11.692508 11.194053 5.074426 2.595252 29 C 12.183996 10.806022 10.209686 4.228680 3.510613 30 C 10.857538 9.432642 8.869858 2.845150 4.833406 31 C 14.575518 13.098797 12.564723 6.476458 1.159755 32 H 2.150321 2.100299 3.131170 8.566747 16.166472 33 H 2.149884 3.228152 2.129233 7.344521 14.527666 34 H 5.853210 4.203172 4.460214 4.106137 11.182329 35 H 7.479659 6.953210 6.611673 5.421518 10.748752 36 H 6.033215 4.881978 4.038733 2.569387 9.724388 37 H 10.054829 8.033805 8.076882 3.349518 7.731843 38 H 11.850966 9.952674 9.787219 4.090811 5.633324 39 H 13.952032 12.179344 11.880546 5.838952 3.490690 40 H 12.500487 11.281364 10.589217 4.861726 3.493136 41 H 10.081110 8.808334 8.150735 2.477879 5.650070 42 H 3.933008 3.307388 2.068199 4.962136 12.158554 43 H 4.154892 2.792879 2.084976 5.128226 12.475206 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057802 3.615146 1.517752 0.000000 15 C 4.665111 4.126090 2.690408 1.569577 0.000000 16 C 5.054331 5.045629 3.894914 2.590703 1.480374 17 C 5.792021 5.752522 4.993726 3.828185 2.452385 18 C 6.371336 5.898917 5.311698 4.372464 2.813406 19 C 5.845619 4.983850 4.515360 3.891365 2.431948 20 C 4.893538 3.915309 3.184486 2.685755 1.470507 21 C 5.480907 4.795796 2.598837 1.469956 1.583599 22 C 6.613140 6.179076 3.885573 2.621547 2.680582 23 C 8.507390 8.409100 6.088378 4.795002 4.887525 24 C 8.799009 8.383122 6.045439 4.836616 4.720230 25 C 10.198404 9.654529 7.327715 6.190905 5.948860 26 C 11.285725 10.871169 8.492766 7.334805 7.188443 27 C 12.577082 12.064241 9.701470 8.585640 8.356035 28 C 12.885308 12.174730 9.894705 8.853115 8.478007 29 C 11.953525 11.108882 8.921413 7.939129 7.463964 30 C 10.589488 9.805587 7.594222 6.569976 6.133678 31 C 14.281627 13.511545 11.255710 10.248153 9.833340 32 H 1.080193 3.135937 4.463112 4.874480 5.434467 33 H 3.149948 1.079563 2.877021 4.063637 4.431902 34 H 5.117942 5.456207 4.160519 2.759677 2.220106 35 H 7.433624 6.950213 6.347365 5.370235 3.804048 36 H 5.954827 4.895089 2.757274 2.179012 2.211791 37 H 9.280665 9.332887 7.031750 5.736356 5.864529 38 H 11.217914 10.982655 8.579411 7.389063 7.384382 39 H 13.429651 12.999804 10.607471 9.477845 9.305272 40 H 12.378374 11.390167 9.314905 8.419288 7.845110 41 H 9.912724 9.000475 6.897944 5.947637 5.404891 42 H 4.145196 2.666202 1.086450 2.176198 2.903674 43 H 3.903795 3.175356 1.093047 2.120813 3.559834 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770734 2.379688 1.349505 0.000000 20 C 2.440750 2.731049 2.351353 1.335196 0.000000 21 C 2.639735 3.731207 4.051681 3.634806 2.644965 22 C 3.101237 4.133171 4.636609 4.574355 3.861517 23 C 4.748678 5.587728 6.304119 6.610850 6.126785 24 C 4.820600 5.534794 5.942045 6.128626 5.730799 25 C 6.057944 6.586160 6.798628 7.010546 6.774643 26 C 7.172765 7.701352 8.023799 8.331800 8.101823 27 C 8.361930 8.778692 8.965402 9.276346 9.148151 28 C 8.594890 8.893717 8.852306 9.085082 9.063463 29 C 7.698785 7.957223 7.766910 7.897471 7.906134 30 C 6.390252 6.753568 6.663954 6.770662 6.674833 31 C 9.951866 10.174487 10.047408 10.284445 10.336623 32 H 5.584056 6.248907 6.956122 6.584478 5.737117 33 H 5.523389 6.140162 6.039607 4.948775 3.931301 34 H 1.082030 2.111658 3.398284 3.852578 3.429414 35 H 3.306666 2.186946 1.088400 2.159651 3.326932 36 H 3.479173 4.384185 4.366754 3.691864 2.712022 37 H 5.576876 6.360732 7.164750 7.577320 7.136774 38 H 7.271054 7.890282 8.394311 8.754689 8.444488 39 H 9.246308 9.672986 9.930966 10.292249 10.156023 40 H 8.159559 8.315233 7.938230 7.993769 8.096930 41 H 5.799163 6.123768 5.879579 5.861449 5.785051 42 H 4.303935 5.246192 5.267681 4.263365 2.959870 43 H 4.681601 5.881404 6.294674 5.548313 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540012 1.475885 0.000000 26 C 6.093397 4.721549 3.030111 2.508630 1.400382 27 C 7.278539 5.973940 4.411368 3.779826 2.421907 28 C 7.449888 6.309356 5.210816 4.270903 2.795154 29 C 6.489520 5.520477 4.950541 3.764978 2.421746 30 C 5.130018 4.135594 3.768224 2.485830 1.399849 31 C 8.828073 7.727499 6.622266 5.706386 4.230651 32 H 6.306793 7.326946 9.050530 9.462732 10.891035 33 H 5.012075 6.463534 8.798377 8.610865 9.787102 34 H 2.964108 3.082723 4.318828 4.694226 6.024098 35 H 4.879198 5.269256 6.686469 6.235593 6.900120 36 H 1.085153 2.128073 4.478494 3.909080 4.945377 37 H 4.932031 3.482942 1.080072 2.210753 2.943493 38 H 6.288639 4.841097 2.739093 2.738035 2.162194 39 H 8.220134 6.866031 5.073353 4.653928 3.404737 40 H 6.950217 6.156214 5.889924 4.632596 3.404626 41 H 4.479537 3.740983 4.033409 2.677373 2.146821 42 H 2.758499 4.154248 6.488568 6.216927 7.366925 43 H 3.075843 4.110073 6.089244 6.142226 7.427008 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920407 13.238155 13.615089 12.733352 11.359457 33 H 11.057749 12.182163 12.177368 11.042206 9.794339 34 H 6.994746 8.256933 8.663558 7.911279 6.584030 35 H 8.078796 8.898828 8.693135 7.617543 6.647418 36 H 6.249350 7.317702 7.317625 6.245722 4.958562 37 H 2.924276 4.254500 5.284139 5.303615 4.303889 38 H 1.084380 2.131482 3.384946 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609840 9.729643 9.773452 8.703632 7.437244 43 H 8.496290 9.720384 9.999834 9.115116 7.800426 31 32 33 34 35 31 C 0.000000 32 H 15.024422 0.000000 33 H 13.466171 4.165298 0.000000 34 H 10.051914 5.513871 6.078199 0.000000 35 H 9.798435 7.985802 7.036782 4.190486 0.000000 36 H 8.635304 6.878199 4.878374 3.973538 5.126640 37 H 6.624225 9.745085 9.776403 5.020592 7.487399 38 H 4.583604 11.783132 11.263385 6.933071 8.520491 39 H 2.674758 14.053470 13.154445 9.060916 9.851879 40 H 2.675944 13.200012 11.229119 8.494931 7.712046 41 H 4.597454 10.727457 8.922348 6.146775 5.894465 42 H 11.080966 5.194392 2.573179 4.780666 6.249049 43 H 11.362369 4.810606 3.530620 4.759370 7.313353 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588352 2.281586 0.000000 39 H 8.308011 4.708996 2.455021 0.000000 40 H 6.575946 6.321258 4.955649 4.301348 0.000000 41 H 4.178267 4.774438 4.294951 4.954973 2.477011 42 H 2.494200 7.495641 8.824414 10.685728 8.980921 43 H 3.216653 6.968730 8.502623 10.572997 9.570431 41 42 43 41 H 0.000000 42 H 6.641631 0.000000 43 H 7.199673 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248753 0.0642519 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8920143991 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8578972941 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000024 -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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1312. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3339 1232. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1312. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2502 2430. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001445 -0.000000237 0.000000021 2 9 -0.000000238 -0.000002290 -0.000000148 3 9 -0.000001293 0.000001064 -0.000000075 4 8 0.000001310 0.000000608 0.000000188 5 1 0.000001574 0.000000623 0.000000074 6 7 0.000000226 0.000001783 0.000000070 7 7 0.000001283 0.000001176 0.000000130 8 7 0.000000415 0.000001677 0.000000181 9 7 0.000000096 -0.000000080 0.000000059 10 7 -0.000001451 -0.000001393 -0.000000087 11 6 0.000001173 0.000001382 0.000000156 12 6 -0.000000172 0.000002008 -0.000000002 13 6 0.000000277 0.000001686 0.000000148 14 6 0.000000488 0.000000972 0.000000030 15 6 -0.000000323 -0.000000117 -0.000000062 16 6 0.000000115 -0.000000770 -0.000000083 17 6 -0.000000313 -0.000001434 -0.000000095 18 6 -0.000001477 -0.000001292 -0.000000174 19 6 -0.000001752 -0.000000406 -0.000000061 20 6 -0.000001042 0.000000198 0.000000018 21 6 0.000000041 0.000000587 0.000000098 22 6 0.000000436 0.000000144 -0.000000013 23 6 0.000001318 -0.000000653 0.000000050 24 6 0.000000492 -0.000000401 0.000000027 25 6 0.000000068 -0.000000653 -0.000000026 26 6 0.000000571 -0.000000941 -0.000000000 27 6 0.000000224 -0.000001035 -0.000000020 28 6 -0.000000735 -0.000000989 0.000000004 29 6 -0.000001271 -0.000000810 -0.000000021 30 6 -0.000000839 -0.000000525 -0.000000059 31 6 -0.000001073 -0.000001325 -0.000000391 32 1 0.000001542 0.000001058 0.000000160 33 1 -0.000000720 0.000002372 0.000000066 34 1 0.000000807 -0.000000931 -0.000000046 35 1 -0.000001797 -0.000001833 -0.000000150 36 1 -0.000000492 0.000001028 0.000000022 37 1 0.000001809 -0.000001018 0.000000074 38 1 0.000001280 -0.000001054 0.000000018 39 1 0.000000592 -0.000001396 -0.000000040 40 1 -0.000001925 -0.000000652 -0.000000163 41 1 -0.000001222 -0.000000287 -0.000000111 42 1 -0.000000318 0.000001980 0.000000066 43 1 0.000000872 0.000002177 0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002372 RMS 0.000000918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000342 RMS 0.000000087 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= 7.28D-12 DEPred=-7.56D-12 R=-9.62D-01 Trust test=-9.62D-01 RLast= 5.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-1.49797369D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99651172D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003624 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 0.00000 -0.00000 -0.00000 3.29316 R2 3.24034 0.00000 0.00000 0.00000 0.00000 3.24035 R3 2.53644 0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 -0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 -0.00000 0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 -0.00000 0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 -0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 -0.00000 0.00000 0.00000 0.00000 2.45932 R14 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 -0.00000 0.00000 0.00000 0.00000 2.04127 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 -0.00000 0.00000 0.00000 0.00000 2.86814 R19 2.05309 -0.00000 0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R21 2.96607 -0.00000 0.00000 -0.00000 -0.00000 2.96607 R22 2.77781 -0.00000 0.00000 0.00000 0.00000 2.77781 R23 2.79750 -0.00000 0.00000 0.00000 0.00000 2.79750 R24 2.77886 0.00000 0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 0.00000 0.00000 0.00000 0.00000 2.99257 R26 2.54414 -0.00000 0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 -0.00000 0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 -0.00000 0.00000 0.00000 0.00000 2.73954 R29 2.55020 -0.00000 0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 0.00000 0.00000 -0.00000 -0.00000 2.52315 R32 2.79137 -0.00000 0.00000 -0.00000 -0.00000 2.79136 R33 2.05064 -0.00000 0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R36 2.78902 0.00000 0.00000 -0.00000 -0.00000 2.78902 R37 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R38 2.64533 -0.00000 0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R41 2.64485 -0.00000 0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 -0.00000 0.00000 0.00000 0.00000 2.04842 R43 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R44 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 R47 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.55370 -0.00000 0.00000 0.00000 0.00000 1.55370 A2 1.86579 -0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79392 -0.00000 0.00000 -0.00000 -0.00000 1.79392 A4 1.79324 -0.00000 0.00000 -0.00000 -0.00000 1.79324 A5 1.90961 -0.00000 0.00000 -0.00000 -0.00000 1.90961 A6 2.09550 0.00000 0.00000 -0.00000 -0.00000 2.09550 A7 2.27783 0.00000 0.00000 0.00000 0.00000 2.27783 A8 1.94999 0.00000 0.00000 0.00000 0.00000 1.94999 A9 2.00108 0.00000 0.00000 0.00000 0.00000 2.00108 A10 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A11 2.12379 -0.00000 0.00000 -0.00000 -0.00000 2.12379 A12 1.92690 0.00000 0.00000 0.00000 0.00000 1.92690 A13 2.21214 -0.00000 0.00000 -0.00000 -0.00000 2.21214 A14 2.14415 -0.00000 0.00000 0.00000 0.00000 2.14415 A15 1.92601 0.00000 0.00000 0.00000 0.00000 1.92601 A16 1.88853 0.00000 0.00000 -0.00000 -0.00000 1.88853 A17 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A18 1.96016 -0.00000 0.00000 -0.00000 -0.00000 1.96016 A19 1.87680 0.00000 0.00000 0.00000 0.00000 1.87680 A20 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A21 1.97487 0.00000 0.00000 0.00000 0.00000 1.97487 A22 2.00860 0.00000 0.00000 -0.00000 -0.00000 2.00859 A23 2.00633 0.00000 0.00000 -0.00000 -0.00000 2.00633 A24 2.11608 -0.00000 0.00000 0.00000 0.00000 2.11608 A25 2.10962 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2.09610 A44 2.19267 0.00000 0.00000 0.00000 0.00000 2.19267 A45 2.02851 -0.00000 0.00000 0.00000 0.00000 2.02851 A46 2.13351 0.00000 0.00000 0.00000 0.00000 2.13352 A47 1.92954 0.00000 0.00000 -0.00000 -0.00000 1.92954 A48 1.94413 -0.00000 0.00000 -0.00000 -0.00000 1.94413 A49 1.99225 -0.00000 0.00000 -0.00000 -0.00000 1.99225 A50 2.19586 0.00000 0.00000 0.00000 0.00000 2.19586 A51 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A52 1.93209 -0.00000 0.00000 -0.00000 -0.00000 1.93209 A53 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A54 2.24820 0.00000 0.00000 -0.00000 -0.00000 2.24820 A55 1.99670 -0.00000 0.00000 0.00000 0.00000 1.99670 A56 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A57 2.20879 0.00000 0.00000 0.00000 0.00000 2.20879 A58 2.11891 0.00000 0.00000 0.00000 0.00000 2.11891 A59 2.08757 -0.00000 0.00000 -0.00000 -0.00000 2.08757 A60 2.07671 -0.00000 0.00000 0.00000 0.00000 2.07671 A61 2.10775 -0.00000 0.00000 -0.00000 -0.00000 2.10775 A62 2.10186 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.12197 D5 -0.84940 -0.00000 0.00000 0.00003 0.00003 -0.84938 D6 1.68805 -0.00000 0.00000 0.00003 0.00003 1.68807 D7 2.91110 0.00000 0.00000 0.00003 0.00003 2.91113 D8 -0.00816 0.00000 0.00000 0.00000 0.00000 -0.00816 D9 3.13412 0.00000 0.00000 0.00000 0.00000 3.13412 D10 0.00732 -0.00000 0.00000 0.00000 0.00000 0.00732 D11 -3.13052 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D12 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 D13 3.11971 0.00000 0.00000 -0.00000 -0.00000 3.11970 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13673 -0.00000 0.00000 -0.00000 -0.00000 -3.13673 D16 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D17 3.13351 -0.00000 0.00000 0.00000 0.00000 3.13351 D18 -3.12184 -0.00000 0.00000 0.00000 0.00000 -3.12184 D19 0.01617 -0.00000 0.00000 0.00001 0.00001 0.01617 D20 -0.84255 -0.00000 0.00000 -0.00004 -0.00004 -0.84259 D21 -2.99356 -0.00000 0.00000 -0.00004 -0.00004 -2.99360 D22 1.21627 -0.00000 0.00000 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0.00000 -0.00001 -0.00001 -2.58471 D41 2.44943 0.00000 0.00000 0.00000 0.00000 2.44943 D42 -0.10031 0.00000 0.00000 -0.00001 -0.00001 -0.10032 D43 0.07800 -0.00000 0.00000 0.00000 0.00000 0.07800 D44 2.67106 -0.00000 0.00000 0.00000 0.00000 2.67106 D45 -2.39295 -0.00000 0.00000 0.00000 0.00000 -2.39295 D46 0.20010 -0.00000 0.00000 0.00000 0.00000 0.20011 D47 -2.89968 -0.00000 0.00000 -0.00003 -0.00003 -2.89970 D48 0.25884 -0.00000 0.00000 -0.00003 -0.00003 0.25882 D49 -0.27817 -0.00000 0.00000 -0.00001 -0.00001 -0.27818 D50 2.88035 -0.00000 0.00000 -0.00001 -0.00001 2.88033 D51 2.27674 -0.00000 0.00000 -0.00003 -0.00003 2.27671 D52 -0.84793 -0.00000 0.00000 -0.00003 -0.00003 -0.84796 D53 0.06501 0.00000 0.00000 0.00003 0.00003 0.06504 D54 3.09159 0.00000 0.00000 0.00003 0.00003 3.09162 D55 -2.50839 0.00000 0.00000 0.00002 0.00002 -2.50838 D56 0.51819 0.00000 0.00000 0.00001 0.00001 0.51821 D57 1.22659 -0.00000 0.00000 0.00003 0.00003 1.22661 D58 -2.03002 -0.00000 0.00000 0.00003 0.00003 -2.02999 D59 -0.22249 -0.00000 0.00000 0.00000 0.00000 -0.22249 D60 -2.56454 -0.00000 0.00000 0.00001 0.00001 -2.56453 D61 2.28300 -0.00000 0.00000 -0.00001 -0.00001 2.28299 D62 -0.05905 -0.00000 0.00000 -0.00001 -0.00001 -0.05906 D63 3.13257 0.00000 0.00000 0.00000 0.00000 3.13257 D64 -0.20337 -0.00000 0.00000 0.00000 0.00000 -0.20337 D65 -0.02615 0.00000 0.00000 0.00000 0.00000 -0.02615 D66 2.92110 -0.00000 0.00000 0.00000 0.00000 2.92110 D67 -2.83580 0.00000 0.00000 0.00000 0.00000 -2.83580 D68 0.48865 0.00000 0.00000 0.00001 0.00001 0.48865 D69 0.49638 0.00000 0.00000 0.00000 0.00000 0.49639 D70 -2.46235 0.00000 0.00000 0.00000 0.00000 -2.46235 D71 -0.26150 -0.00000 0.00000 0.00000 0.00000 -0.26150 D72 2.68491 -0.00000 0.00000 -0.00000 -0.00000 2.68491 D73 2.76703 0.00000 0.00000 -0.00001 -0.00001 2.76702 D74 -0.25584 -0.00000 0.00000 -0.00001 -0.00001 -0.25585 D75 -0.07127 -0.00000 0.00000 -0.00003 -0.00003 -0.07130 D76 3.05463 -0.00000 0.00000 -0.00003 -0.00003 3.05460 D77 1.26040 -0.00000 0.00000 -0.00003 -0.00003 1.26037 D78 -1.89689 -0.00000 0.00000 -0.00003 -0.00003 -1.89692 D79 -2.68652 -0.00000 0.00000 -0.00003 -0.00003 -2.68656 D80 0.43937 -0.00000 0.00000 -0.00003 -0.00003 0.43934 D81 0.00837 0.00000 0.00000 0.00000 0.00000 0.00837 D82 3.13965 0.00000 0.00000 -0.00000 -0.00000 3.13965 D83 -3.12118 -0.00000 0.00000 0.00000 0.00000 -3.12118 D84 0.01010 0.00000 0.00000 -0.00000 -0.00000 0.01010 D85 -2.95284 0.00000 0.00000 0.00002 0.00002 -2.95283 D86 0.18927 -0.00000 0.00000 0.00002 0.00002 0.18929 D87 0.19949 -0.00000 0.00000 0.00002 0.00002 0.19950 D88 -2.94158 -0.00000 0.00000 0.00002 0.00002 -2.94157 D89 -3.13220 -0.00000 0.00000 0.00000 0.00000 -3.13220 D90 0.02199 -0.00000 0.00000 0.00000 0.00000 0.02199 D91 0.00888 -0.00000 0.00000 -0.00000 -0.00000 0.00888 D92 -3.12012 0.00000 0.00000 0.00000 0.00000 -3.12012 D93 3.13415 0.00000 0.00000 -0.00000 -0.00000 3.13415 D94 -0.00644 0.00000 0.00000 -0.00000 -0.00000 -0.00644 D95 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D96 3.13567 -0.00000 0.00000 0.00000 0.00000 3.13567 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D99 3.12443 -0.00000 0.00000 -0.00000 -0.00000 3.12443 D100 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13395 -0.00000 0.00000 0.00000 0.00000 3.13395 D104 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D105 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D110 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 -0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-5.286331D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695222 5.257349 7.294662 2 9 0 -1.100822 8.022659 3.890959 3 9 0 3.912768 9.708400 3.997472 4 8 0 3.114899 5.640142 4.848032 5 1 0 3.295292 5.419603 3.912560 6 7 0 5.250518 7.453915 0.932566 7 7 0 4.383898 6.031030 2.448350 8 7 0 4.972046 7.081501 3.069435 9 7 0 2.056573 7.510320 8.469260 10 7 0 -0.504520 9.396244 15.391929 11 6 0 4.574761 6.304161 1.169945 12 6 0 5.477657 7.916555 2.150289 13 6 0 4.954533 7.172650 4.519325 14 6 0 3.552120 6.930109 5.046567 15 6 0 2.440537 8.033174 4.940765 16 6 0 1.079863 7.561374 4.598015 17 6 0 0.133627 8.438814 4.214256 18 6 0 0.374048 9.858613 4.381620 19 6 0 1.662478 10.257978 4.341404 20 6 0 2.679056 9.399457 4.452123 21 6 0 3.098820 7.552790 6.298589 22 6 0 2.318414 6.883495 7.359208 23 6 0 1.041526 5.476966 8.864599 24 6 0 1.332545 6.725925 9.338962 25 6 0 0.939171 7.282751 10.647945 26 6 0 0.403059 6.470687 11.655022 27 6 0 0.027921 7.009336 12.875163 28 6 0 0.191258 8.379790 13.107624 29 6 0 0.732471 9.200506 12.112303 30 6 0 1.102097 8.651017 10.894682 31 6 0 -0.193542 8.942222 14.371052 32 1 0 4.213662 5.649927 0.389943 33 1 0 5.989089 8.831521 2.408613 34 1 0 0.850599 6.506692 4.674645 35 1 0 -0.454853 10.488574 4.698931 36 1 0 3.738251 8.328423 6.707341 37 1 0 0.478225 4.686914 9.339011 38 1 0 0.285172 5.404499 11.496201 39 1 0 -0.384991 6.373613 13.649994 40 1 0 0.859575 10.261538 12.294751 41 1 0 1.521807 9.280147 10.118997 42 1 0 5.338622 8.148627 4.802730 43 1 0 5.601549 6.395988 4.935158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200961 0.000000 3 F 5.966643 5.290477 0.000000 4 O 2.854472 4.936059 4.232112 0.000000 5 H 3.745019 5.109030 4.333851 0.977900 0.000000 6 N 7.611918 7.029586 4.033104 4.814719 4.103864 7 N 5.595918 6.010811 4.018058 2.742558 1.924270 8 N 5.649570 6.200032 2.980591 2.947867 2.506844 9 N 2.566346 5.585022 5.317322 4.210808 5.164207 10 N 9.356017 11.598043 12.224710 11.763598 12.729028 11 C 6.848337 6.524522 4.474593 4.012536 3.153002 12 C 6.916847 6.805702 3.011921 4.247647 3.755408 13 C 4.689774 6.146924 2.790633 2.416792 2.488859 14 C 3.361566 4.917210 2.991583 1.376442 1.906190 15 C 3.715041 3.693700 2.421497 2.487964 2.935740 16 C 3.599876 2.338396 3.604958 2.809807 3.156764 17 C 4.695657 1.342226 3.992586 4.137900 4.382098 18 C 5.603833 2.405559 3.562678 5.052257 5.334651 19 C 5.807676 3.582649 2.341822 4.867299 5.124438 20 C 5.119084 4.061767 1.350629 3.805148 4.063265 21 C 2.869024 4.863584 3.256425 2.400540 3.206591 22 C 1.742666 5.001761 4.671544 2.913128 3.869968 23 C 1.714717 5.983920 7.059603 4.523087 5.441089 24 C 2.543111 6.106024 6.639595 4.952188 5.916477 25 C 3.989784 7.096893 7.678206 6.408662 7.374825 26 C 4.706869 8.059215 9.024352 7.374212 8.331598 27 C 6.082051 9.111356 10.059344 8.708557 9.671154 28 C 6.767723 9.313642 9.930242 9.180098 10.146277 29 C 6.299607 8.505221 8.730564 8.433374 9.386111 30 C 4.982863 7.368841 7.522595 7.048313 8.000136 31 C 8.198842 10.559408 11.183022 10.608365 11.574146 32 H 7.360149 6.791959 5.438382 4.591507 3.647640 33 H 7.421959 7.288240 2.757626 4.939295 4.599955 34 H 3.023034 2.592366 4.481783 2.430643 2.781916 35 H 6.223051 2.674104 4.491862 6.022678 6.354246 36 H 3.735025 5.607328 3.046011 3.327529 4.058109 37 H 2.446597 6.580414 8.095891 5.294297 6.157846 38 H 4.434278 8.161828 9.376244 7.229178 8.159207 39 H 6.779645 9.923232 11.079834 9.500618 10.453337 40 H 7.123279 8.915125 8.858487 9.049719 9.981893 41 H 4.918317 6.873712 6.585831 6.600806 7.521231 42 H 5.276702 6.504893 2.261502 3.352536 3.523518 43 H 4.703525 6.975541 3.834489 2.600446 2.705154 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354679 0.000000 9 N 8.185733 6.622394 6.151583 0.000000 10 N 15.683312 14.239295 13.681910 7.618349 0.000000 11 C 1.354596 1.321116 2.090491 7.815119 15.415086 12 C 1.322300 2.200081 1.340816 7.197099 14.605374 13 C 3.609925 2.432665 1.452857 4.910619 12.367665 14 C 4.481510 2.872443 2.438885 3.779965 11.382647 15 C 4.929219 3.741306 3.288784 3.587629 10.943406 16 C 5.553506 4.228435 4.209029 3.992882 11.062802 17 C 6.158091 5.194289 5.153951 4.760765 11.236738 18 C 6.438828 5.870845 5.529536 5.005414 11.054979 19 C 5.688319 5.371858 4.760373 4.974348 11.293917 20 C 4.773347 4.274096 3.541547 4.482601 11.393617 21 C 5.782195 4.334918 3.762781 2.408297 9.953452 22 C 7.086913 5.395317 5.048080 1.301417 8.877357 23 C 9.194624 7.255804 7.183832 2.306760 7.768979 24 C 9.303117 7.567970 7.258055 1.376907 6.866135 25 C 10.630410 8.981443 8.587107 2.459074 5.390406 26 C 11.808288 10.040079 9.744796 3.736847 4.831879 27 C 13.042193 11.342401 10.981889 4.876310 3.509264 28 C 13.216860 11.692520 11.194048 5.074426 2.595252 29 C 12.184000 10.806040 10.209684 4.228681 3.510613 30 C 10.857541 9.432660 8.869857 2.845151 4.833406 31 C 14.575519 13.098809 12.564717 6.476458 1.159755 32 H 2.150321 2.100299 3.131170 8.566764 16.166499 33 H 2.149884 3.228152 2.129233 7.344502 14.527642 34 H 5.853177 4.203194 4.460205 4.106184 11.182398 35 H 7.479701 6.953296 6.611705 5.421498 10.748761 36 H 6.033220 4.881995 4.038740 2.569376 9.724372 37 H 10.054819 8.033812 8.076883 3.349518 7.731843 38 H 11.850956 9.952673 9.787211 4.090808 5.633324 39 H 13.952025 12.179347 11.880538 5.838951 3.490690 40 H 12.500495 11.281386 10.589216 4.861727 3.493136 41 H 10.081118 8.808357 8.150737 2.477881 5.650070 42 H 3.933009 3.307389 2.068199 4.962130 12.158536 43 H 4.154898 2.792863 2.084975 5.128203 12.475161 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537594 0.000000 14 C 4.057807 3.615134 1.517752 0.000000 15 C 4.665135 4.126071 2.690407 1.569575 0.000000 16 C 5.054361 5.045604 3.894915 2.590705 1.480374 17 C 5.792084 5.752510 4.993732 3.828188 2.452384 18 C 6.371418 5.898920 5.311704 4.372463 2.813405 19 C 5.845700 4.983858 4.515365 3.891364 2.431946 20 C 4.893592 3.915305 3.184490 2.685756 1.470507 21 C 5.480918 4.795788 2.598837 1.469956 1.583601 22 C 6.613146 6.179067 3.885572 2.621547 2.680586 23 C 8.507391 8.409092 6.088381 4.795006 4.887526 24 C 8.799016 8.383113 6.045433 4.836617 4.720242 25 C 10.198414 9.654519 7.327704 6.190905 5.948877 26 C 11.285729 10.871156 8.492753 7.334803 7.188458 27 C 12.577088 12.064228 9.701454 8.585638 8.356054 28 C 12.885321 12.174719 9.894688 8.853113 8.478029 29 C 11.953544 11.108873 8.921397 7.939128 7.463988 30 C 10.589505 9.805578 7.594209 6.569976 6.133700 31 C 14.281642 13.511533 11.255691 10.248151 9.833364 32 H 1.080193 3.135937 4.463112 4.874489 5.434503 33 H 3.149947 1.079563 2.877024 4.063618 4.431859 34 H 5.117941 5.456167 4.160516 2.759678 2.220106 35 H 7.433712 6.950219 6.347367 5.370229 3.804045 36 H 5.954841 4.895088 2.757275 2.179013 2.211792 37 H 9.280664 9.332879 7.031756 5.736360 5.864528 38 H 11.217910 10.982640 8.579399 7.389060 7.384393 39 H 13.429653 12.999790 10.607455 9.477842 9.305290 40 H 12.378398 11.390160 9.314889 8.419287 7.845135 41 H 9.912747 9.000469 6.897933 5.947638 5.404914 42 H 4.145197 2.666201 1.086450 2.176198 2.903667 43 H 3.903787 3.175369 1.093047 2.120815 3.559832 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412946 1.449704 0.000000 19 C 2.770733 2.379687 1.349505 0.000000 20 C 2.440749 2.731048 2.351353 1.335196 0.000000 21 C 2.639738 3.731199 4.051663 3.634789 2.644961 22 C 3.101244 4.133162 4.636585 4.574334 3.861511 23 C 4.748681 5.587711 6.304083 6.610821 6.126776 24 C 4.820623 5.534799 5.942027 6.128608 5.730799 25 C 6.057977 6.586178 6.798622 7.010536 6.774648 26 C 7.172797 7.701371 8.023794 8.331790 8.101828 27 C 8.361968 8.778718 8.965404 9.276341 9.148158 28 C 8.594933 8.893751 8.852315 9.085081 9.063473 29 C 7.698829 7.957257 7.766920 7.897471 7.906145 30 C 6.390292 6.753595 6.663957 6.770657 6.674842 31 C 9.951912 10.174525 10.047421 10.284448 10.336635 32 H 5.584102 6.248995 6.956231 6.584581 5.737185 33 H 5.523338 6.140114 6.039567 4.948740 3.931260 34 H 1.082030 2.111659 3.398285 3.852577 3.429412 35 H 3.306666 2.186947 1.088400 2.159651 3.326932 36 H 3.479174 4.384173 4.366730 3.691839 2.712013 37 H 5.576875 6.360709 7.164709 7.577288 7.136763 38 H 7.271080 7.890295 8.394301 8.754676 8.444489 39 H 9.246345 9.673013 9.930968 10.292243 10.156030 40 H 8.159605 8.315270 7.938245 7.993772 8.096944 41 H 5.799202 6.123794 5.879581 5.861444 5.785060 42 H 4.303930 5.246187 5.267674 4.263358 2.959864 43 H 4.681606 5.881411 6.294675 5.548313 4.218425 21 22 23 24 25 21 C 0.000000 22 C 1.477126 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612105 2.217249 1.367338 0.000000 25 C 4.863528 3.588525 2.540012 1.475885 0.000000 26 C 6.093395 4.721548 3.030113 2.508630 1.400381 27 C 7.278537 5.973940 4.411369 3.779826 2.421907 28 C 7.449886 6.309357 5.210816 4.270903 2.795154 29 C 6.489519 5.520478 4.950540 3.764978 2.421746 30 C 5.130017 4.135594 3.768223 2.485830 1.399849 31 C 8.828070 7.727499 6.622266 5.706386 4.230650 32 H 6.306810 7.326957 9.050534 9.462745 10.891052 33 H 5.012058 6.463517 8.798363 8.610847 9.787082 34 H 2.964121 3.082749 4.318855 4.694272 6.024154 35 H 4.879173 5.269220 6.686416 6.235560 6.900100 36 H 1.085153 2.128071 4.478493 3.909073 4.945366 37 H 4.932031 3.482942 1.080072 2.210753 2.943493 38 H 6.288636 4.841096 2.739096 2.738035 2.162194 39 H 8.220131 6.866030 5.073355 4.653929 3.404737 40 H 6.950216 6.156214 5.889922 4.632596 3.404626 41 H 4.479537 3.740984 4.033407 2.677372 2.146821 42 H 2.758502 4.154251 6.488575 6.216924 7.366917 43 H 3.075838 4.110067 6.089246 6.142210 7.426981 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412595 2.787701 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920417 13.238170 13.615112 12.733382 11.359485 33 H 11.057729 12.182142 12.177346 11.042183 9.794317 34 H 6.994802 8.256994 8.663623 7.911343 6.584090 35 H 8.078777 8.898817 8.693133 7.617542 6.647409 36 H 6.249340 7.317689 7.317611 6.245708 4.958548 37 H 2.924279 4.254503 5.284140 5.303613 4.303887 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156611 3.406543 3.871659 40 H 3.871462 3.406662 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609831 9.729631 9.773437 8.703617 7.437232 43 H 8.496261 9.720350 9.999795 9.115078 7.800394 31 32 33 34 35 31 C 0.000000 32 H 15.024448 0.000000 33 H 13.466148 4.165297 0.000000 34 H 10.051982 5.513883 6.078142 0.000000 35 H 9.798439 7.985919 7.036745 4.190488 0.000000 36 H 8.635289 6.878216 4.878365 3.973549 5.126606 37 H 6.624225 9.745085 9.776390 5.020614 7.487339 38 H 4.583604 11.783133 11.263366 6.933120 8.520466 39 H 2.674758 14.053479 13.154424 9.060976 9.851869 40 H 2.675944 13.200049 11.229096 8.494997 7.712052 41 H 4.597454 10.727491 8.922326 6.146832 5.894456 42 H 11.080949 5.194393 2.573179 4.780660 6.249039 43 H 11.362326 4.810594 3.530643 4.759374 7.313348 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588343 2.281593 0.000000 39 H 8.307999 4.709000 2.455021 0.000000 40 H 6.575931 6.321255 4.955649 4.301348 0.000000 41 H 4.178254 4.774435 4.294951 4.954973 2.477011 42 H 2.494205 7.495650 8.824407 10.685716 8.980904 43 H 3.216646 6.968737 8.502599 10.572962 9.570391 41 42 43 41 H 0.000000 42 H 6.641620 0.000000 43 H 7.199642 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248734 0.0642518 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8907288634 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8566117933 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000061 0.000033 -0.000022 Rot= 1.000000 -0.000001 -0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2530. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1805 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1082. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3315 1209. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001604 -0.000000369 0.000000186 2 9 -0.000000147 -0.000002267 -0.000000132 3 9 -0.000001257 0.000000982 0.000000024 4 8 0.000001459 0.000000478 -0.000000074 5 1 0.000001439 0.000000560 0.000000228 6 7 0.000000375 0.000001749 0.000000124 7 7 0.000001145 0.000001391 0.000000118 8 7 0.000000410 0.000001740 0.000000007 9 7 -0.000000166 0.000000147 -0.000000114 10 7 -0.000001490 -0.000001371 -0.000000125 11 6 0.000000796 0.000001204 0.000000066 12 6 0.000000103 0.000002040 0.000000289 13 6 0.000000430 0.000001842 0.000000086 14 6 0.000000492 0.000000700 0.000000171 15 6 -0.000000089 0.000000300 0.000000221 16 6 0.000000017 -0.000000802 -0.000000029 17 6 -0.000000569 -0.000001577 -0.000000105 18 6 -0.000001378 -0.000001116 -0.000000108 19 6 -0.000001756 -0.000000581 -0.000000240 20 6 -0.000001107 0.000000295 -0.000000136 21 6 0.000000063 0.000000637 -0.000000210 22 6 0.000000440 0.000000115 0.000000126 23 6 0.000001264 -0.000000657 0.000000046 24 6 0.000000559 -0.000000567 0.000000020 25 6 0.000000080 -0.000000659 -0.000000038 26 6 0.000000565 -0.000001033 0.000000011 27 6 0.000000127 -0.000001172 -0.000000020 28 6 -0.000000737 -0.000001033 -0.000000080 29 6 -0.000001214 -0.000000660 -0.000000095 30 6 -0.000000823 -0.000000478 -0.000000088 31 6 -0.000001087 -0.000001302 -0.000000227 32 1 0.000001441 0.000001084 0.000000139 33 1 -0.000000632 0.000002271 0.000000086 34 1 0.000000765 -0.000000951 0.000000073 35 1 -0.000001847 -0.000001828 -0.000000248 36 1 -0.000000428 0.000000978 0.000000025 37 1 0.000001859 -0.000000987 0.000000061 38 1 0.000001300 -0.000001023 0.000000036 39 1 0.000000594 -0.000001399 -0.000000063 40 1 -0.000001923 -0.000000649 -0.000000174 41 1 -0.000001201 -0.000000291 -0.000000065 42 1 -0.000000281 0.000002038 0.000000119 43 1 0.000000803 0.000002219 0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002271 RMS 0.000000918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000073 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= 5.37D-11 DEPred=-5.29D-11 R=-1.02D+00 Trust test=-1.02D+00 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-1.07095711D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48939 0.51061 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001514 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24035 -0.00000 -0.00000 0.00000 -0.00000 3.24034 R3 2.53644 -0.00000 -0.00000 0.00000 0.00000 2.53644 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 -0.00000 -0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 0.00000 -0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 0.00000 0.00000 0.00000 0.00000 2.55982 R8 2.49879 0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 0.00000 -0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 -0.00000 0.00000 -0.00000 2.49655 R11 2.53378 -0.00000 -0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 -0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 0.00000 -0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R15 2.19162 0.00000 0.00000 0.00000 0.00000 2.19162 R16 2.04127 0.00000 -0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 -0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86814 0.00000 -0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 0.00000 0.00000 -0.00000 0.00000 2.05309 R20 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 0.00000 0.00000 0.00000 0.00000 2.96607 R22 2.77781 -0.00000 -0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 0.00000 -0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 -0.00000 0.00000 0.00000 0.00000 2.77886 R25 2.99257 -0.00000 -0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 0.00000 0.00000 -0.00000 0.00000 2.54414 R27 2.04474 0.00000 0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 0.00000 -0.00000 0.00000 -0.00000 2.73954 R29 2.55019 -0.00000 0.00000 -0.00000 0.00000 2.55019 R30 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 0.00000 0.00000 0.00000 0.00000 2.52315 R32 2.79136 0.00000 0.00000 0.00000 0.00000 2.79136 R33 2.05064 -0.00000 0.00000 -0.00000 0.00000 2.05064 R34 2.58389 -0.00000 -0.00000 -0.00000 -0.00000 2.58389 R35 2.04104 -0.00000 -0.00000 -0.00000 -0.00000 2.04104 R36 2.78902 -0.00000 0.00000 0.00000 0.00000 2.78902 R37 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R38 2.64533 0.00000 0.00000 0.00000 0.00000 2.64533 R39 2.61822 -0.00000 -0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 -0.00000 -0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 0.00000 0.00000 -0.00000 0.00000 2.64485 R42 2.04842 -0.00000 -0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 0.00000 0.00000 -0.00000 -0.00000 2.64369 R44 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 -0.00000 -0.00000 -0.00000 -0.00000 2.04723 A1 1.55370 0.00000 -0.00000 0.00000 -0.00000 1.55370 A2 1.86579 0.00000 -0.00000 0.00000 -0.00000 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0.00091 -0.00000 -0.00000 -0.00000 -0.00000 0.00091 D110 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D111 -3.13895 -0.00000 -0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 -0.00000 0.00000 0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.703856D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695245 5.257339 7.294674 2 9 0 -1.100817 8.022649 3.890961 3 9 0 3.912775 9.708392 3.997479 4 8 0 3.114900 5.640138 4.848034 5 1 0 3.295279 5.419606 3.912558 6 7 0 5.250516 7.453928 0.932564 7 7 0 4.383866 6.031053 2.448340 8 7 0 4.972039 7.081506 3.069432 9 7 0 2.056574 7.510319 8.469262 10 7 0 -0.504535 9.396251 15.391922 11 6 0 4.574733 6.304188 1.169937 12 6 0 5.477668 7.916554 2.150290 13 6 0 4.954534 7.172645 4.519322 14 6 0 3.552123 6.930104 5.046570 15 6 0 2.440540 8.033172 4.940774 16 6 0 1.079865 7.561371 4.598027 17 6 0 0.133632 8.438807 4.214256 18 6 0 0.374052 9.858607 4.381605 19 6 0 1.662483 10.257972 4.341390 20 6 0 2.679060 9.399452 4.452124 21 6 0 3.098828 7.552786 6.298593 22 6 0 2.318424 6.883491 7.359214 23 6 0 1.041543 5.476959 8.864609 24 6 0 1.332551 6.725923 9.338967 25 6 0 0.939171 7.282751 10.647947 26 6 0 0.403054 6.470689 11.655023 27 6 0 0.027912 7.009339 12.875162 28 6 0 0.191250 8.379794 13.107621 29 6 0 0.732466 9.200508 12.112301 30 6 0 1.102097 8.651018 10.894682 31 6 0 -0.193554 8.942228 14.371047 32 1 0 4.213618 5.649968 0.389932 33 1 0 5.989121 8.831507 2.408619 34 1 0 0.850600 6.506690 4.674670 35 1 0 -0.454850 10.488572 4.698906 36 1 0 3.738263 8.328416 6.707343 37 1 0 0.478249 4.686904 9.339023 38 1 0 0.285168 5.404500 11.496202 39 1 0 -0.385003 6.373618 13.649992 40 1 0 0.859571 10.261541 12.294748 41 1 0 1.521811 9.280145 10.118998 42 1 0 5.338629 8.148619 4.802732 43 1 0 5.601548 6.395978 4.935147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200977 0.000000 3 F 5.966641 5.290480 0.000000 4 O 2.854471 4.936053 4.232108 0.000000 5 H 3.745017 5.109008 4.333844 0.977900 0.000000 6 N 7.611925 7.029579 4.033096 4.814727 4.103874 7 N 5.595915 6.010770 4.018032 2.742557 1.924272 8 N 5.649570 6.200019 2.980577 2.947869 2.506850 9 N 2.566346 5.585019 5.317316 4.210810 5.164206 10 N 9.356016 11.598036 12.224704 11.763599 12.729026 11 C 6.848339 6.524488 4.474571 4.012540 3.153008 12 C 6.916852 6.805708 3.011923 4.247654 3.755418 13 C 4.689770 6.146919 2.790626 2.416791 2.488863 14 C 3.361564 4.917208 2.991579 1.376442 1.906189 15 C 3.715045 3.693701 2.421496 2.487966 2.935735 16 C 3.599883 2.338396 3.604960 2.809805 3.156752 17 C 4.695674 1.342226 3.992589 4.137896 4.382078 18 C 5.603855 2.405558 3.562679 5.052255 5.334633 19 C 5.807692 3.582650 2.341821 4.867298 5.124423 20 C 5.119090 4.061768 1.350629 3.805147 4.063254 21 C 2.869024 4.863587 3.256420 2.400541 3.206589 22 C 1.742666 5.001766 4.671540 2.913129 3.869967 23 C 1.714717 5.983930 7.059600 4.523086 5.441087 24 C 2.543111 6.106025 6.639591 4.952188 5.916475 25 C 3.989784 7.096891 7.678202 6.408663 7.374824 26 C 4.706869 8.059210 9.024347 7.374213 8.331597 27 C 6.082051 9.111349 10.059339 8.708558 9.671153 28 C 6.767723 9.313636 9.930237 9.180099 10.146275 29 C 6.299608 8.505217 8.730559 8.433374 9.386108 30 C 4.982864 7.368838 7.522590 7.048313 8.000133 31 C 8.198842 10.559401 11.183016 10.608366 11.574144 32 H 7.360152 6.791910 5.438356 4.591509 3.647644 33 H 7.421966 7.288265 2.757646 4.939304 4.599966 34 H 3.023033 2.592365 4.481786 2.430643 2.781910 35 H 6.223080 2.674103 4.491863 6.022679 6.354229 36 H 3.735023 5.607334 3.046006 3.327529 4.058108 37 H 2.446597 6.580428 8.095889 5.294296 6.157844 38 H 4.434277 8.161823 9.376240 7.229180 8.159207 39 H 6.779644 9.923224 11.079829 9.500619 10.453336 40 H 7.123280 8.915122 8.858482 9.049719 9.981890 41 H 4.918318 6.873712 6.585826 6.600806 7.521227 42 H 5.276696 6.504894 2.261500 3.352536 3.523521 43 H 4.703517 6.975534 3.834483 2.600442 2.705156 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185735 6.622387 6.151584 0.000000 10 N 15.683312 14.239288 13.681911 7.618349 0.000000 11 C 1.354596 1.321116 2.090491 7.815115 15.415079 12 C 1.322300 2.200081 1.340816 7.197105 14.605378 13 C 3.609925 2.432665 1.452857 4.910623 12.367671 14 C 4.481515 2.872436 2.438885 3.779965 11.382648 15 C 4.929223 3.741287 3.288781 3.587622 10.943397 16 C 5.553512 4.228410 4.209025 3.992872 11.062788 17 C 6.158084 5.194249 5.153937 4.760764 11.236733 18 C 6.438810 5.870800 5.529518 5.005424 11.054988 19 C 5.688299 5.371816 4.760354 4.974357 11.293927 20 C 4.773338 4.274064 3.541534 4.482601 11.393615 21 C 5.782197 4.334909 3.762779 2.408298 9.953453 22 C 7.086917 5.395311 5.048080 1.301417 8.877357 23 C 9.194629 7.255801 7.183832 2.306760 7.768978 24 C 9.303120 7.567965 7.258056 1.376907 6.866135 25 C 10.630412 8.981438 8.587108 2.459074 5.390405 26 C 11.808292 10.040077 9.744798 3.736848 4.831878 27 C 13.042196 11.342398 10.981891 4.876310 3.509263 28 C 13.216861 11.692514 11.194049 5.074426 2.595252 29 C 12.183999 10.806031 10.209684 4.228680 3.510612 30 C 10.857541 9.432651 8.869857 2.845151 4.833406 31 C 14.575519 13.098803 12.564718 6.476458 1.159756 32 H 2.150321 2.100299 3.131170 8.566757 16.166488 33 H 2.149884 3.228152 2.129233 7.344512 14.527651 34 H 5.853194 4.203183 4.460209 4.106163 11.182372 35 H 7.479679 6.953251 6.611687 5.421515 10.748778 36 H 6.033218 4.881986 4.038736 2.569381 9.724377 37 H 10.054825 8.033809 8.076883 3.349518 7.731843 38 H 11.850962 9.952673 9.787215 4.090810 5.633324 39 H 13.952029 12.179346 11.880541 5.838951 3.490690 40 H 12.500492 11.281375 10.589215 4.861726 3.493136 41 H 10.081115 8.808346 8.150735 2.477880 5.650069 42 H 3.933009 3.307388 2.068199 4.962132 12.158540 43 H 4.154895 2.792871 2.084976 5.128213 12.475177 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537594 0.000000 14 C 4.057805 3.615141 1.517752 0.000000 15 C 4.665124 4.126081 2.690408 1.569576 0.000000 16 C 5.054346 5.045616 3.894914 2.590704 1.480374 17 C 5.792051 5.752515 4.993728 3.828186 2.452385 18 C 6.371376 5.898918 5.311701 4.372464 2.813406 19 C 5.845658 4.983853 4.515362 3.891365 2.431947 20 C 4.893566 3.915307 3.184488 2.685755 1.470507 21 C 5.480913 4.795792 2.598837 1.469956 1.583599 22 C 6.613144 6.179072 3.885572 2.621547 2.680584 23 C 8.507392 8.409097 6.088380 4.795004 4.887525 24 C 8.799014 8.383118 6.045436 4.836617 4.720237 25 C 10.198410 9.654524 7.327708 6.190905 5.948871 26 C 11.285728 10.871163 8.492758 7.334804 7.188452 27 C 12.577086 12.064234 9.701460 8.585639 8.356047 28 C 12.885316 12.174724 9.894694 8.853113 8.478021 29 C 11.953536 11.108877 8.921402 7.939129 7.463980 30 C 10.589498 9.805582 7.594213 6.569976 6.133692 31 C 14.281635 13.511538 11.255697 10.248151 9.833355 32 H 1.080193 3.135937 4.463112 4.874485 5.434486 33 H 3.149947 1.079563 2.877022 4.063628 4.431882 34 H 5.117942 5.456187 4.160517 2.759677 2.220106 35 H 7.433666 6.950215 6.347366 5.370232 3.804047 36 H 5.954834 4.895089 2.757274 2.179012 2.211792 37 H 9.280666 9.332884 7.031754 5.736358 5.864529 38 H 11.217913 10.982648 8.579404 7.389061 7.384388 39 H 13.429653 12.999796 10.607461 9.477843 9.305283 40 H 12.378388 11.390162 9.314893 8.419287 7.845127 41 H 9.912737 9.000472 6.897936 5.947638 5.404906 42 H 4.145197 2.666202 1.086450 2.176198 2.903671 43 H 3.903790 3.175362 1.093047 2.120814 3.559833 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770733 2.379687 1.349505 0.000000 20 C 2.440749 2.731049 2.351353 1.335196 0.000000 21 C 2.639736 3.731204 4.051673 3.634798 2.644963 22 C 3.101242 4.133169 4.636599 4.574346 3.861514 23 C 4.748680 5.587721 6.304103 6.610837 6.126781 24 C 4.820615 5.534802 5.942042 6.128621 5.730801 25 C 6.057966 6.586178 6.798634 7.010547 6.774648 26 C 7.172785 7.701369 8.023804 8.331800 8.101828 27 C 8.361955 8.778715 8.965413 9.276351 9.148158 28 C 8.594919 8.893747 8.852325 9.085091 9.063473 29 C 7.698816 7.957255 7.766931 7.897482 7.906145 30 C 6.390280 6.753595 6.663969 6.770669 6.674842 31 C 9.951898 10.174521 10.047431 10.284457 10.336634 32 H 5.584079 6.248949 6.956175 6.584529 5.737152 33 H 5.523364 6.140138 6.039587 4.948758 3.931282 34 H 1.082030 2.111658 3.398284 3.852577 3.429413 35 H 3.306665 2.186947 1.088400 2.159651 3.326932 36 H 3.479174 4.384180 4.366744 3.691853 2.712018 37 H 5.576876 6.360721 7.164731 7.577304 7.136769 38 H 7.271070 7.890293 8.394311 8.754685 8.444490 39 H 9.246332 9.673009 9.930977 10.292252 10.156029 40 H 8.159593 8.315269 7.938256 7.993784 8.096943 41 H 5.799192 6.123796 5.879596 5.861458 5.785060 42 H 4.303932 5.246190 5.267678 4.263362 2.959867 43 H 4.681603 5.881407 6.294674 5.548313 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863529 3.588525 2.540012 1.475885 0.000000 26 C 6.093396 4.721549 3.030112 2.508630 1.400382 27 C 7.278538 5.973940 4.411368 3.779826 2.421907 28 C 7.449887 6.309356 5.210816 4.270903 2.795154 29 C 6.489519 5.520478 4.950541 3.764978 2.421746 30 C 5.130018 4.135594 3.768224 2.485830 1.399849 31 C 8.828071 7.727498 6.622266 5.706386 4.230650 32 H 6.306802 7.326953 9.050533 9.462740 10.891045 33 H 5.012067 6.463526 8.798371 8.610856 9.787091 34 H 2.964114 3.082736 4.318842 4.694252 6.024131 35 H 4.879187 5.269241 6.686445 6.235583 6.900121 36 H 1.085153 2.128072 4.478494 3.909076 4.945370 37 H 4.932031 3.482942 1.080072 2.210753 2.943493 38 H 6.288637 4.841097 2.739094 2.738035 2.162194 39 H 8.220133 6.866030 5.073354 4.653928 3.404737 40 H 6.950216 6.156214 5.889923 4.632596 3.404626 41 H 4.479537 3.740983 4.033408 2.677372 2.146821 42 H 2.758501 4.154249 6.488572 6.216924 7.366919 43 H 3.075841 4.110070 6.089246 6.142217 7.426992 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412595 2.787701 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454822 3.721374 32 H 11.920414 13.238164 13.615103 12.733370 11.359474 33 H 11.057739 12.182151 12.177356 11.042193 9.794327 34 H 6.994778 8.256969 8.663598 7.911320 6.584067 35 H 8.078797 8.898836 8.693151 7.617563 6.647430 36 H 6.249344 7.317694 7.317616 6.245713 4.958553 37 H 2.924277 4.254502 5.284140 5.303614 4.303889 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609834 9.729635 9.773440 8.703620 7.437235 43 H 8.496273 9.720363 9.999809 9.115092 7.800405 31 32 33 34 35 31 C 0.000000 32 H 15.024437 0.000000 33 H 13.466157 4.165298 0.000000 34 H 10.051956 5.513878 6.078171 0.000000 35 H 9.798457 7.985859 7.036763 4.190486 0.000000 36 H 8.635294 6.878208 4.878370 3.973544 5.126626 37 H 6.624225 9.745087 9.776397 5.020603 7.487371 38 H 4.583604 11.783133 11.263375 6.933097 8.520485 39 H 2.674758 14.053476 13.154434 9.060950 9.851886 40 H 2.675944 13.200034 11.229106 8.494974 7.712073 41 H 4.597454 10.727477 8.922336 6.146812 5.894479 42 H 11.080953 5.194393 2.573179 4.780663 6.249044 43 H 11.362342 4.810599 3.530631 4.759372 7.313351 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588348 2.281588 0.000000 39 H 8.308004 4.708998 2.455021 0.000000 40 H 6.575935 6.321257 4.955649 4.301348 0.000000 41 H 4.178258 4.774437 4.294951 4.954973 2.477011 42 H 2.494202 7.495646 8.824410 10.685719 8.980907 43 H 3.216649 6.968734 8.502610 10.572976 9.570405 41 42 43 41 H 0.000000 42 H 6.641622 0.000000 43 H 7.199652 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248741 0.0642518 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8911556954 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8570386133 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000027 -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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 2426 2013. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1805 1312. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001477 -0.000000300 0.000000053 2 9 -0.000000190 -0.000002287 -0.000000125 3 9 -0.000001252 0.000001055 -0.000000033 4 8 0.000001344 0.000000564 0.000000113 5 1 0.000001544 0.000000582 0.000000131 6 7 0.000000207 0.000001799 0.000000042 7 7 0.000001368 0.000001206 0.000000122 8 7 0.000000392 0.000001691 0.000000153 9 7 0.000000050 -0.000000041 0.000000093 10 7 -0.000001429 -0.000001439 -0.000000249 11 6 0.000001043 0.000001289 0.000000140 12 6 -0.000000119 0.000002045 0.000000152 13 6 0.000000307 0.000001750 0.000000121 14 6 0.000000492 0.000000890 0.000000021 15 6 -0.000000184 -0.000000011 0.000000001 16 6 0.000000057 -0.000000766 -0.000000072 17 6 -0.000000435 -0.000001409 -0.000000112 18 6 -0.000001432 -0.000001254 -0.000000097 19 6 -0.000001748 -0.000000483 -0.000000066 20 6 -0.000001143 0.000000261 -0.000000117 21 6 0.000000042 0.000000580 -0.000000020 22 6 0.000000442 0.000000126 0.000000035 23 6 0.000001319 -0.000000625 0.000000062 24 6 0.000000480 -0.000000422 0.000000020 25 6 0.000000093 -0.000000654 -0.000000018 26 6 0.000000621 -0.000000943 -0.000000091 27 6 0.000000184 -0.000001349 -0.000000078 28 6 -0.000000673 -0.000001096 -0.000000237 29 6 -0.000001157 -0.000000613 -0.000000267 30 6 -0.000000830 -0.000000607 -0.000000122 31 6 -0.000001267 -0.000001068 0.000000270 32 1 0.000001531 0.000001057 0.000000148 33 1 -0.000000718 0.000002382 0.000000075 34 1 0.000000790 -0.000000968 -0.000000030 35 1 -0.000001793 -0.000001846 -0.000000177 36 1 -0.000000471 0.000001042 0.000000037 37 1 0.000001830 -0.000001006 0.000000055 38 1 0.000001286 -0.000001026 0.000000047 39 1 0.000000574 -0.000001401 0.000000010 40 1 -0.000001945 -0.000000604 -0.000000132 41 1 -0.000001240 -0.000000285 -0.000000079 42 1 -0.000000300 0.000001997 0.000000078 43 1 0.000000852 0.000002188 0.000000144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002382 RMS 0.000000921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000358 RMS 0.000000070 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= -4.87D-11 DEPred=-3.70D-11 R= 1.31D+00 Trust test= 1.31D+00 RLast= 8.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-9.02134981D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53610 0.46390 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000971 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 -0.00000 0.00000 0.00000 3.29316 R2 3.24034 0.00000 0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 0.00000 -0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 0.00000 -0.00000 0.00000 0.00000 2.55232 R5 1.84796 0.00000 0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 0.00000 0.00000 -0.00000 0.00000 2.60110 R7 2.55982 0.00000 -0.00000 0.00000 0.00000 2.55982 R8 2.49879 0.00000 -0.00000 0.00000 0.00000 2.49879 R9 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 -0.00000 0.00000 -0.00000 0.00000 2.53378 R12 2.74550 -0.00000 -0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 0.00000 0.00000 -0.00000 0.00000 2.45932 R14 2.60198 -0.00000 -0.00000 0.00000 -0.00000 2.60198 R15 2.19162 -0.00000 -0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 0.00000 0.00000 0.00000 0.00000 2.04127 R17 2.04008 0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 -0.00000 0.00000 0.00000 0.00000 2.86814 R19 2.05309 -0.00000 -0.00000 0.00000 0.00000 2.05309 R20 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 -0.00000 -0.00000 0.00000 -0.00000 2.96607 R22 2.77781 -0.00000 0.00000 -0.00000 0.00000 2.77781 R23 2.79750 0.00000 0.00000 0.00000 0.00000 2.79750 R24 2.77886 0.00000 -0.00000 0.00000 -0.00000 2.77886 R25 2.99257 0.00000 0.00000 -0.00000 0.00000 2.99257 R26 2.54414 -0.00000 -0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R28 2.73954 -0.00000 0.00000 0.00000 0.00000 2.73954 R29 2.55019 -0.00000 -0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00888 D92 -3.12012 -0.00000 0.00000 0.00000 0.00000 -3.12012 D93 3.13416 0.00000 -0.00000 0.00000 -0.00000 3.13416 D94 -0.00644 0.00000 -0.00000 -0.00000 -0.00000 -0.00644 D95 -0.00693 0.00000 -0.00000 0.00000 -0.00000 -0.00693 D96 3.13567 0.00000 0.00000 -0.00000 0.00000 3.13567 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14008 0.00000 -0.00000 0.00000 -0.00000 -3.14008 D99 3.12443 0.00000 0.00000 -0.00000 -0.00000 3.12443 D100 -0.01088 0.00000 -0.00000 0.00000 -0.00000 -0.01088 D101 -0.00138 0.00000 -0.00000 0.00000 -0.00000 -0.00138 D102 -3.13954 0.00000 -0.00000 0.00000 -0.00000 -3.13954 D103 3.13395 0.00000 0.00000 -0.00000 -0.00000 3.13395 D104 -0.00421 0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D105 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14002 -0.00000 -0.00000 0.00000 -0.00000 -3.14002 D107 3.14145 -0.00000 0.00000 -0.00000 0.00000 3.14145 D108 -0.00186 -0.00000 0.00000 -0.00000 0.00000 -0.00186 D109 0.00091 0.00000 0.00000 -0.00000 0.00000 0.00091 D110 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D111 -3.13895 0.00000 0.00000 -0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 -0.00000 0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.812790D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695249 5.257338 7.294673 2 9 0 -1.100820 8.022661 3.890981 3 9 0 3.912774 9.708395 3.997476 4 8 0 3.114900 5.640139 4.848031 5 1 0 3.295284 5.419603 3.912556 6 7 0 5.250509 7.453922 0.932559 7 7 0 4.383879 6.031040 2.448341 8 7 0 4.972040 7.081503 3.069428 9 7 0 2.056577 7.510318 8.469260 10 7 0 -0.504544 9.396253 15.391915 11 6 0 4.574741 6.304174 1.169936 12 6 0 5.477657 7.916555 2.150284 13 6 0 4.954534 7.172646 4.519318 14 6 0 3.552124 6.930105 5.046567 15 6 0 2.440542 8.033173 4.940774 16 6 0 1.079865 7.561375 4.598031 17 6 0 0.133631 8.438815 4.214272 18 6 0 0.374054 9.858614 4.381629 19 6 0 1.662485 10.257977 4.341407 20 6 0 2.679062 9.399455 4.452129 21 6 0 3.098832 7.552784 6.298592 22 6 0 2.318428 6.883489 7.359213 23 6 0 1.041545 5.476957 8.864607 24 6 0 1.332553 6.725922 9.338964 25 6 0 0.939171 7.282750 10.647944 26 6 0 0.403056 6.470688 11.655021 27 6 0 0.027911 7.009339 12.875158 28 6 0 0.191245 8.379795 13.107616 29 6 0 0.732460 9.200509 12.112296 30 6 0 1.102093 8.651018 10.894677 31 6 0 -0.193561 8.942229 14.371041 32 1 0 4.213633 5.649947 0.389933 33 1 0 5.989099 8.831515 2.408609 34 1 0 0.850599 6.506693 4.674668 35 1 0 -0.454845 10.488578 4.698939 36 1 0 3.738268 8.328414 6.707343 37 1 0 0.478250 4.686903 9.339020 38 1 0 0.285172 5.404499 11.496201 39 1 0 -0.385003 6.373618 13.649989 40 1 0 0.859563 10.261542 12.294741 41 1 0 1.521806 9.280146 10.118993 42 1 0 5.338628 8.148621 4.802725 43 1 0 5.601551 6.395981 4.935144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200974 0.000000 3 F 5.966644 5.290479 0.000000 4 O 2.854471 4.936057 4.232110 0.000000 5 H 3.745018 5.109023 4.333848 0.977900 0.000000 6 N 7.611922 7.029588 4.033100 4.814722 4.103868 7 N 5.595917 6.010798 4.018047 2.742558 1.924271 8 N 5.649569 6.200029 2.980584 2.947867 2.506847 9 N 2.566346 5.585006 5.317318 4.210810 5.164207 10 N 9.356017 11.598008 12.224704 11.763600 12.729027 11 C 6.848338 6.524514 4.474583 4.012537 3.153004 12 C 6.916848 6.805707 3.011921 4.247650 3.755412 13 C 4.689770 6.146922 2.790628 2.416792 2.488861 14 C 3.361565 4.917209 2.991581 1.376442 1.906190 15 C 3.715046 3.693701 2.421497 2.487966 2.935740 16 C 3.599883 2.338396 3.604959 2.809807 3.156762 17 C 4.695670 1.342226 3.992588 4.137899 4.382091 18 C 5.603849 2.405559 3.562679 5.052257 5.334645 19 C 5.807688 3.582649 2.341822 4.867299 5.124432 20 C 5.119090 4.061768 1.350629 3.805148 4.063261 21 C 2.869024 4.863584 3.256424 2.400541 3.206591 22 C 1.742666 5.001759 4.671542 2.913129 3.869968 23 C 1.714717 5.983919 7.059602 4.523087 5.441088 24 C 2.543111 6.106010 6.639593 4.952188 5.916476 25 C 3.989784 7.096871 7.678202 6.408663 7.374825 26 C 4.706869 8.059192 9.024348 7.374213 8.331598 27 C 6.082051 9.111328 10.059339 8.708558 9.671155 28 C 6.767723 9.313610 9.930237 9.180099 10.146276 29 C 6.299607 8.505190 8.730558 8.433374 9.386109 30 C 4.982863 7.368814 7.522590 7.048313 8.000134 31 C 8.198842 10.559374 11.183016 10.608366 11.574146 32 H 7.360152 6.791946 5.438371 4.591508 3.647642 33 H 7.421961 7.288253 2.757633 4.939299 4.599960 34 H 3.023036 2.592366 4.481785 2.430644 2.781918 35 H 6.223071 2.674103 4.491863 6.022680 6.354241 36 H 3.735023 5.607330 3.046010 3.327529 4.058109 37 H 2.446597 6.580416 8.095890 5.294296 6.157845 38 H 4.434277 8.161809 9.376241 7.229181 8.159208 39 H 6.779644 9.923204 11.079830 9.500620 10.453338 40 H 7.123280 8.915092 8.858481 9.049719 9.981891 41 H 4.918318 6.873687 6.585826 6.600806 7.521228 42 H 5.276697 6.504893 2.261500 3.352536 3.523520 43 H 4.703518 6.975539 3.834485 2.600445 2.705155 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354679 0.000000 9 N 8.185734 6.622392 6.151585 0.000000 10 N 15.683312 14.239293 13.681913 7.618349 0.000000 11 C 1.354596 1.321116 2.090491 7.815117 15.415083 12 C 1.322300 2.200081 1.340816 7.197102 14.605377 13 C 3.609925 2.432665 1.452857 4.910623 12.367673 14 C 4.481513 2.872440 2.438885 3.779966 11.382648 15 C 4.929223 3.741300 3.288783 3.587621 10.943394 16 C 5.553513 4.228428 4.209029 3.992867 11.062778 17 C 6.158092 5.194276 5.153947 4.760752 11.236711 18 C 6.438823 5.870828 5.529529 5.005408 11.054959 19 C 5.688311 5.371841 4.760365 4.974345 11.293906 20 C 4.773344 4.274083 3.541541 4.482597 11.393608 21 C 5.782197 4.334915 3.762780 2.408298 9.953453 22 C 7.086915 5.395315 5.048081 1.301417 8.877357 23 C 9.194626 7.255803 7.183832 2.306760 7.768979 24 C 9.303118 7.567968 7.258057 1.376907 6.866135 25 C 10.630411 8.981441 8.587108 2.459074 5.390406 26 C 11.808291 10.040080 9.744799 3.736848 4.831879 27 C 13.042195 11.342401 10.981892 4.876310 3.509264 28 C 13.216861 11.692518 11.194051 5.074426 2.595252 29 C 12.183999 10.806036 10.209685 4.228680 3.510613 30 C 10.857541 9.432656 8.869858 2.845151 4.833406 31 C 14.575519 13.098808 12.564720 6.476458 1.159755 32 H 2.150321 2.100299 3.131170 8.566761 16.166492 33 H 2.149884 3.228152 2.129233 7.344507 14.527648 34 H 5.853189 4.203195 4.460210 4.106163 11.182368 35 H 7.479694 6.953279 6.611698 5.421494 10.748738 36 H 6.033219 4.881991 4.038738 2.569381 9.724379 37 H 10.054822 8.033811 8.076883 3.349518 7.731843 38 H 11.850959 9.952675 9.787215 4.090809 5.633324 39 H 13.952028 12.179348 11.880542 5.838951 3.490690 40 H 12.500493 11.281381 10.589217 4.861726 3.493136 41 H 10.081115 8.808352 8.150737 2.477880 5.650070 42 H 3.933009 3.307389 2.068199 4.962133 12.158544 43 H 4.154896 2.792866 2.084975 5.128212 12.475179 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537594 0.000000 14 C 4.057807 3.615137 1.517752 0.000000 15 C 4.665132 4.126076 2.690407 1.569575 0.000000 16 C 5.054359 5.045611 3.894915 2.590704 1.480374 17 C 5.792075 5.752514 4.993731 3.828187 2.452385 18 C 6.371404 5.898920 5.311702 4.372464 2.813405 19 C 5.845684 4.983856 4.515363 3.891364 2.431946 20 C 4.893582 3.915305 3.184489 2.685756 1.470507 21 C 5.480916 4.795790 2.598837 1.469956 1.583600 22 C 6.613146 6.179069 3.885572 2.621547 2.680584 23 C 8.507392 8.409094 6.088381 4.795005 4.887524 24 C 8.799015 8.383116 6.045436 4.836617 4.720236 25 C 10.198412 9.654522 7.327709 6.190905 5.948868 26 C 11.285729 10.871161 8.492759 7.334804 7.188450 27 C 12.577088 12.064232 9.701461 8.585639 8.356044 28 C 12.885318 12.174723 9.894695 8.853114 8.478018 29 C 11.953539 11.108875 8.921404 7.939129 7.463976 30 C 10.589501 9.805581 7.594214 6.569976 6.133689 31 C 14.281638 13.511537 11.255699 10.248152 9.833352 32 H 1.080193 3.135937 4.463112 4.874488 5.434499 33 H 3.149947 1.079563 2.877023 4.063622 4.431869 34 H 5.117948 5.456179 4.160518 2.759678 2.220106 35 H 7.433696 6.950218 6.347366 5.370231 3.804045 36 H 5.954838 4.895088 2.757273 2.179012 2.211792 37 H 9.280665 9.332881 7.031755 5.736359 5.864528 38 H 11.217912 10.982645 8.579405 7.389062 7.384387 39 H 13.429654 12.999795 10.607462 9.477844 9.305281 40 H 12.378392 11.390161 9.314895 8.419287 7.845123 41 H 9.912741 9.000470 6.897937 5.947638 5.404902 42 H 4.145198 2.666202 1.086450 2.176198 2.903668 43 H 3.903788 3.175366 1.093046 2.120814 3.559832 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770733 2.379687 1.349505 0.000000 20 C 2.440749 2.731049 2.351353 1.335196 0.000000 21 C 2.639736 3.731201 4.051668 3.634794 2.644962 22 C 3.101240 4.133162 4.636589 4.574339 3.861513 23 C 4.748677 5.587712 6.304090 6.610828 6.126778 24 C 4.820610 5.534789 5.942025 6.128609 5.730797 25 C 6.057959 6.586161 6.798612 7.010532 6.774643 26 C 7.172780 7.701354 8.023784 8.331786 8.101823 27 C 8.361948 8.778698 8.965390 9.276334 9.148152 28 C 8.594911 8.893727 8.852298 9.085072 9.063465 29 C 7.698806 7.957233 7.766902 7.897461 7.906136 30 C 6.390271 6.753574 6.663942 6.770650 6.674835 31 C 9.951889 10.174500 10.047402 10.284437 10.336626 32 H 5.584098 6.248981 6.956212 6.584561 5.737173 33 H 5.523350 6.140125 6.039575 4.948746 3.931268 34 H 1.082030 2.111659 3.398284 3.852577 3.429412 35 H 3.306665 2.186947 1.088400 2.159651 3.326932 36 H 3.479173 4.384176 4.366737 3.691847 2.712017 37 H 5.576873 6.360712 7.164718 7.577296 7.136766 38 H 7.271066 7.890281 8.394294 8.754674 8.444486 39 H 9.246326 9.672992 9.930955 10.292237 10.156024 40 H 8.159582 8.315245 7.938225 7.993761 8.096934 41 H 5.799181 6.123774 5.879567 5.861437 5.785052 42 H 4.303930 5.246188 5.267674 4.263358 2.959864 43 H 4.681605 5.881409 6.294675 5.548313 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863529 3.588525 2.540012 1.475885 0.000000 26 C 6.093395 4.721548 3.030112 2.508630 1.400381 27 C 7.278538 5.973940 4.411368 3.779826 2.421907 28 C 7.449887 6.309356 5.210816 4.270903 2.795154 29 C 6.489519 5.520478 4.950541 3.764978 2.421746 30 C 5.130018 4.135594 3.768224 2.485830 1.399849 31 C 8.828071 7.727499 6.622267 5.706386 4.230651 32 H 6.306807 7.326956 9.050533 9.462743 10.891048 33 H 5.012062 6.463521 8.798366 8.610852 9.787087 34 H 2.964116 3.082738 4.318843 4.694252 6.024129 35 H 4.879179 5.269228 6.686427 6.235560 6.900092 36 H 1.085153 2.128072 4.478494 3.909077 4.945371 37 H 4.932031 3.482942 1.080072 2.210753 2.943493 38 H 6.288637 4.841096 2.739095 2.738035 2.162194 39 H 8.220132 6.866030 5.073354 4.653928 3.404737 40 H 6.950216 6.156214 5.889923 4.632596 3.404626 41 H 4.479537 3.740983 4.033407 2.677372 2.146821 42 H 2.758500 4.154250 6.488573 6.216926 7.366921 43 H 3.075839 4.110069 6.089247 6.142217 7.426993 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920415 13.238167 13.615107 12.733375 11.359478 33 H 11.057735 12.182148 12.177352 11.042189 9.794322 34 H 6.994777 8.256967 8.663594 7.911315 6.584063 35 H 8.078768 8.898804 8.693115 7.617523 6.647394 36 H 6.249344 7.317695 7.317616 6.245714 4.958554 37 H 2.924277 4.254502 5.284140 5.303614 4.303888 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406543 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609836 9.729637 9.773444 8.703624 7.437238 43 H 8.496273 9.720364 9.999811 9.115093 7.800406 31 32 33 34 35 31 C 0.000000 32 H 15.024442 0.000000 33 H 13.466154 4.165298 0.000000 34 H 10.051953 5.513888 6.078157 0.000000 35 H 9.798419 7.985899 7.036752 4.190487 0.000000 36 H 8.635295 6.878213 4.878366 3.973545 5.126616 37 H 6.624225 9.745086 9.776393 5.020604 7.487353 38 H 4.583604 11.783134 11.263372 6.933099 8.520461 39 H 2.674758 14.053478 13.154431 9.060950 9.851856 40 H 2.675944 13.200040 11.229102 8.494968 7.712030 41 H 4.597454 10.727482 8.922331 6.146806 5.894441 42 H 11.080956 5.194393 2.573179 4.780662 6.249040 43 H 11.362343 4.810595 3.530638 4.759374 7.313349 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588347 2.281590 0.000000 39 H 8.308004 4.708998 2.455021 0.000000 40 H 6.575937 6.321256 4.955649 4.301348 0.000000 41 H 4.178260 4.774436 4.294951 4.954973 2.477011 42 H 2.494202 7.495648 8.824411 10.685722 8.980911 43 H 3.216645 6.968736 8.502610 10.572977 9.570406 41 42 43 41 H 0.000000 42 H 6.641625 0.000000 43 H 7.199653 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248741 0.0642519 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8911795081 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8570624285 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 184. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2355 1845. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1312. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2268 2152. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001531 -0.000000285 0.000000072 2 9 -0.000000197 -0.000002291 -0.000000143 3 9 -0.000001295 0.000001034 -0.000000010 4 8 0.000001385 0.000000545 0.000000106 5 1 0.000001508 0.000000645 0.000000142 6 7 0.000000344 0.000001687 0.000000069 7 7 0.000000967 0.000001424 0.000000142 8 7 0.000000467 0.000001627 0.000000155 9 7 -0.000000005 0.000000001 -0.000000038 10 7 -0.000001465 -0.000001384 -0.000000125 11 6 0.000000960 0.000001424 0.000000079 12 6 0.000000086 0.000001907 0.000000116 13 6 0.000000360 0.000001771 0.000000129 14 6 0.000000522 0.000000784 0.000000052 15 6 -0.000000232 0.000000143 0.000000085 16 6 0.000000086 -0.000000828 0.000000029 17 6 -0.000000443 -0.000001429 -0.000000113 18 6 -0.000001375 -0.000001268 -0.000000230 19 6 -0.000001723 -0.000000539 -0.000000188 20 6 -0.000001113 0.000000284 -0.000000008 21 6 0.000000021 0.000000616 -0.000000029 22 6 0.000000428 0.000000123 0.000000047 23 6 0.000001346 -0.000000677 0.000000071 24 6 0.000000470 -0.000000444 0.000000011 25 6 0.000000084 -0.000000650 -0.000000027 26 6 0.000000553 -0.000000952 0.000000017 27 6 0.000000188 -0.000001087 -0.000000036 28 6 -0.000000730 -0.000001003 -0.000000054 29 6 -0.000001248 -0.000000777 -0.000000043 30 6 -0.000000813 -0.000000509 -0.000000051 31 6 -0.000001091 -0.000001320 -0.000000297 32 1 0.000001446 0.000001110 0.000000153 33 1 -0.000000610 0.000002313 0.000000074 34 1 0.000000777 -0.000000949 0.000000031 35 1 -0.000001847 -0.000001815 -0.000000248 36 1 -0.000000469 0.000001014 0.000000028 37 1 0.000001845 -0.000001018 0.000000073 38 1 0.000001273 -0.000001048 0.000000024 39 1 0.000000576 -0.000001391 -0.000000049 40 1 -0.000001918 -0.000000650 -0.000000158 41 1 -0.000001207 -0.000000290 -0.000000092 42 1 -0.000000297 0.000001979 0.000000075 43 1 0.000000857 0.000002174 0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002313 RMS 0.000000912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000421 RMS 0.000000077 Search for a local minimum. Step number 231 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= 2.18D-11 DEPred=-1.81D-11 R=-1.20D+00 Trust test=-1.20D+00 RLast= 4.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-1.45536238D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40613 0.59387 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001159 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 -0.00000 -0.00000 -0.00000 3.29316 R2 3.24034 -0.00000 0.00000 0.00000 0.00000 3.24035 R3 2.53644 0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 -0.00000 -0.00000 0.00000 -0.00000 2.55232 R5 1.84796 -0.00000 0.00000 -0.00000 0.00000 1.84796 R6 2.60110 -0.00000 -0.00000 0.00000 -0.00000 2.60110 R7 2.55982 -0.00000 -0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 0.00000 -0.00000 0.00000 0.00000 2.49879 R9 2.55997 -0.00000 -0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 0.00000 -0.00000 0.00000 0.00000 2.53378 R12 2.74550 0.00000 0.00000 -0.00000 0.00000 2.74550 R13 2.45932 0.00000 -0.00000 0.00000 0.00000 2.45932 R14 2.60198 0.00000 0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 -0.00000 -0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 0.00000 -0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 -0.00000 -0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 0.00000 0.00000 -0.00000 0.00000 2.06556 R21 2.96607 -0.00000 0.00000 0.00000 0.00000 2.96607 R22 2.77781 0.00000 -0.00000 0.00000 -0.00000 2.77781 R23 2.79750 0.00000 -0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 -0.00000 0.00000 0.00000 0.00000 2.77886 R25 2.99257 -0.00000 -0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 -0.00000 0.00000 -0.00000 0.00000 2.54414 R27 2.04474 0.00000 -0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 -0.00000 -0.00000 -0.00000 -0.00000 2.73954 R29 2.55019 -0.00000 0.00000 -0.00000 0.00000 2.55019 R30 2.05678 -0.00000 0.00000 -0.00000 0.00000 2.05678 R31 2.52315 0.00000 0.00000 0.00000 0.00000 2.52315 R32 2.79136 0.00000 0.00000 -0.00000 0.00000 2.79136 R33 2.05064 0.00000 -0.00000 0.00000 0.00000 2.05064 R34 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R36 2.78902 0.00000 0.00000 -0.00000 0.00000 2.78902 R37 2.64634 0.00000 0.00000 -0.00000 -0.00000 2.64634 R38 2.64533 0.00000 0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 -0.00000 -0.00000 0.00000 -0.00000 2.61822 R40 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 -0.00000 -0.00000 0.00000 0.00000 2.64485 R42 2.04842 -0.00000 -0.00000 0.00000 0.00000 2.04842 R43 2.64369 -0.00000 -0.00000 0.00000 0.00000 2.64369 R44 2.71270 -0.00000 -0.00000 0.00000 0.00000 2.71270 R45 2.61928 -0.00000 -0.00000 0.00000 -0.00000 2.61928 R46 2.04862 -0.00000 -0.00000 0.00000 0.00000 2.04862 R47 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.55370 0.00000 0.00000 -0.00000 0.00000 1.55370 A2 1.86580 -0.00000 -0.00000 -0.00000 -0.00000 1.86579 A3 1.79392 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0.00091 -0.00000 -0.00000 0.00000 0.00000 0.00091 D110 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 -0.00000 -0.00000 0.00000 0.00000 -3.13895 D112 0.00163 0.00000 0.00000 -0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.609769D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695233 5.257343 7.294670 2 9 0 -1.100816 8.022647 3.890950 3 9 0 3.912774 9.708396 3.997482 4 8 0 3.114901 5.640139 4.848035 5 1 0 3.295284 5.419604 3.912559 6 7 0 5.250516 7.453927 0.932566 7 7 0 4.383876 6.031047 2.448344 8 7 0 4.972041 7.081506 3.069434 9 7 0 2.056573 7.510319 8.469262 10 7 0 -0.504524 9.396249 15.391927 11 6 0 4.574741 6.304183 1.169941 12 6 0 5.477664 7.916557 2.150292 13 6 0 4.954533 7.172647 4.519324 14 6 0 3.552122 6.930106 5.046570 15 6 0 2.440538 8.033172 4.940771 16 6 0 1.079865 7.561370 4.598021 17 6 0 0.133632 8.438806 4.214249 18 6 0 0.374050 9.858606 4.381602 19 6 0 1.662480 10.257972 4.341391 20 6 0 2.679058 9.399453 4.452124 21 6 0 3.098824 7.552787 6.298592 22 6 0 2.318419 6.883492 7.359212 23 6 0 1.041534 5.476962 8.864606 24 6 0 1.332547 6.725924 9.338966 25 6 0 0.939171 7.282751 10.647947 26 6 0 0.403054 6.470689 11.655023 27 6 0 0.027914 7.009339 12.875163 28 6 0 0.191255 8.379792 13.107624 29 6 0 0.732472 9.200507 12.112304 30 6 0 1.102100 8.651017 10.894684 31 6 0 -0.193546 8.942226 14.371051 32 1 0 4.213631 5.649958 0.389936 33 1 0 5.989110 8.831514 2.408620 34 1 0 0.850601 6.506688 4.674660 35 1 0 -0.454853 10.488569 4.698903 36 1 0 3.738257 8.328418 6.707343 37 1 0 0.478237 4.686908 9.339019 38 1 0 0.285165 5.404501 11.496201 39 1 0 -0.385001 6.373618 13.649993 40 1 0 0.859580 10.261539 12.294752 41 1 0 1.521814 9.280145 10.119000 42 1 0 5.338627 8.148622 4.802734 43 1 0 5.601548 6.395981 4.935151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200972 0.000000 3 F 5.966641 5.290480 0.000000 4 O 2.854472 4.936053 4.232109 0.000000 5 H 3.745018 5.109011 4.333848 0.977900 0.000000 6 N 7.611923 7.029572 4.033099 4.814724 4.103871 7 N 5.595917 6.010776 4.018041 2.742558 1.924272 8 N 5.649571 6.200018 2.980582 2.947868 2.506849 9 N 2.566346 5.585027 5.317315 4.210810 5.164207 10 N 9.356017 11.598053 12.224702 11.763599 12.729027 11 C 6.848339 6.524489 4.474579 4.012538 3.153006 12 C 6.916851 6.805699 3.011923 4.247652 3.755415 13 C 4.689773 6.146918 2.790627 2.416791 2.488862 14 C 3.361566 4.917208 2.991580 1.376442 1.906190 15 C 3.715043 3.693701 2.421496 2.487966 2.935737 16 C 3.599880 2.338396 3.604960 2.809805 3.156754 17 C 4.695668 1.342226 3.992589 4.137896 4.382082 18 C 5.603848 2.405558 3.562679 5.052255 5.334636 19 C 5.807686 3.582650 2.341822 4.867298 5.124426 20 C 5.119087 4.061768 1.350629 3.805147 4.063258 21 C 2.869024 4.863587 3.256420 2.400541 3.206590 22 C 1.742666 5.001768 4.671539 2.913129 3.869968 23 C 1.714717 5.983931 7.059599 4.523087 5.441088 24 C 2.543111 6.106032 6.639590 4.952189 5.916476 25 C 3.989784 7.096901 7.678200 6.408663 7.374825 26 C 4.706869 8.059221 9.024346 7.374213 8.331598 27 C 6.082051 9.111362 10.059337 8.708558 9.671154 28 C 6.767723 9.313650 9.930235 9.180099 10.146276 29 C 6.299607 8.505232 8.730556 8.433374 9.386109 30 C 4.982863 7.368852 7.522588 7.048313 8.000134 31 C 8.198842 10.559417 11.183014 10.608366 11.574146 32 H 7.360151 6.791914 5.438366 4.591508 3.647643 33 H 7.421965 7.288251 2.757640 4.939301 4.599963 34 H 3.023032 2.592365 4.481786 2.430642 2.781910 35 H 6.223071 2.674103 4.491863 6.022679 6.354233 36 H 3.735024 5.607334 3.046004 3.327529 4.058108 37 H 2.446597 6.580427 8.095887 5.294297 6.157845 38 H 4.434277 8.161831 9.376239 7.229181 8.159208 39 H 6.779644 9.923236 11.079828 9.500620 10.453337 40 H 7.123280 8.915138 8.858479 9.049719 9.981891 41 H 4.918318 6.873725 6.585823 6.600806 7.521229 42 H 5.276699 6.504893 2.261499 3.352536 3.523521 43 H 4.703522 6.975535 3.834484 2.600443 2.705155 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185734 6.622389 6.151583 0.000000 10 N 15.683310 14.239290 13.681909 7.618349 0.000000 11 C 1.354596 1.321116 2.090491 7.815115 15.415081 12 C 1.322301 2.200081 1.340816 7.197102 14.605375 13 C 3.609925 2.432665 1.452857 4.910621 12.367668 14 C 4.481513 2.872438 2.438884 3.779965 11.382647 15 C 4.929220 3.741291 3.288781 3.587625 10.943401 16 C 5.553506 4.228414 4.209024 3.992878 11.062798 17 C 6.158078 5.194256 5.153937 4.760770 11.236745 18 C 6.438808 5.870809 5.529520 5.005427 11.054996 19 C 5.688299 5.371826 4.760357 4.974357 11.293929 20 C 4.773337 4.274073 3.541537 4.482601 11.393617 21 C 5.782195 4.334912 3.762779 2.408298 9.953453 22 C 7.086915 5.395313 5.048080 1.301417 8.877357 23 C 9.194627 7.255803 7.183833 2.306760 7.768979 24 C 9.303118 7.567967 7.258056 1.376907 6.866135 25 C 10.630410 8.981439 8.587107 2.459074 5.390406 26 C 11.808291 10.040078 9.744797 3.736848 4.831879 27 C 13.042195 11.342399 10.981890 4.876310 3.509264 28 C 13.216859 11.692516 11.194048 5.074426 2.595252 29 C 12.183998 10.806033 10.209682 4.228680 3.510613 30 C 10.857539 9.432653 8.869856 2.845150 4.833406 31 C 14.575517 13.098805 12.564717 6.476458 1.159755 32 H 2.150321 2.100299 3.131170 8.566759 16.166491 33 H 2.149884 3.228152 2.129233 7.344507 14.527646 34 H 5.853185 4.203183 4.460206 4.106172 11.182386 35 H 7.479678 6.953260 6.611689 5.421518 10.748787 36 H 6.033217 4.881989 4.038737 2.569379 9.724374 37 H 10.054824 8.033811 8.076884 3.349518 7.731844 38 H 11.850960 9.952674 9.787214 4.090809 5.633324 39 H 13.952027 12.179347 11.880540 5.838951 3.490690 40 H 12.500491 11.281377 10.589213 4.861726 3.493136 41 H 10.081114 8.808348 8.150734 2.477880 5.650070 42 H 3.933009 3.307389 2.068199 4.962131 12.158537 43 H 4.154896 2.792868 2.084975 5.128210 12.475171 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537594 0.000000 14 C 4.057805 3.615138 1.517752 0.000000 15 C 4.665125 4.126077 2.690407 1.569576 0.000000 16 C 5.054346 5.045609 3.894914 2.590704 1.480374 17 C 5.792053 5.752508 4.993728 3.828186 2.452385 18 C 6.371382 5.898913 5.311701 4.372464 2.813406 19 C 5.845666 4.983850 4.515363 3.891365 2.431947 20 C 4.893572 3.915304 3.184488 2.685756 1.470507 21 C 5.480913 4.795790 2.598838 1.469956 1.583599 22 C 6.613144 6.179070 3.885573 2.621548 2.680585 23 C 8.507392 8.409095 6.088381 4.795005 4.887525 24 C 8.799014 8.383116 6.045435 4.836617 4.720239 25 C 10.198411 9.654521 7.327706 6.190905 5.948873 26 C 11.285728 10.871160 8.492756 7.334804 7.188454 27 C 12.577087 12.064231 9.701458 8.585639 8.356049 28 C 12.885317 12.174721 9.894691 8.853113 8.478025 29 C 11.953537 11.108873 8.921399 7.939128 7.463983 30 C 10.589499 9.805579 7.594210 6.569976 6.133696 31 C 14.281637 13.511535 11.255694 10.248151 9.833359 32 H 1.080193 3.135937 4.463112 4.874486 5.434489 33 H 3.149947 1.079563 2.877023 4.063625 4.431873 34 H 5.117938 5.456178 4.160516 2.759677 2.220106 35 H 7.433673 6.950211 6.347366 5.370232 3.804046 36 H 5.954835 4.895088 2.757274 2.179012 2.211792 37 H 9.280666 9.332883 7.031755 5.736360 5.864528 38 H 11.217912 10.982646 8.579403 7.389061 7.384390 39 H 13.429653 12.999794 10.607459 9.477843 9.305286 40 H 12.378389 11.390159 9.314890 8.419286 7.845131 41 H 9.912739 9.000469 6.897933 5.947637 5.404910 42 H 4.145197 2.666202 1.086450 2.176198 2.903670 43 H 3.903789 3.175364 1.093047 2.120814 3.559833 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770733 2.379687 1.349505 0.000000 20 C 2.440749 2.731049 2.351353 1.335196 0.000000 21 C 2.639737 3.731204 4.051672 3.634797 2.644962 22 C 3.101244 4.133170 4.636597 4.574343 3.861513 23 C 4.748681 5.587721 6.304099 6.610833 6.126779 24 C 4.820620 5.534807 5.942043 6.128620 5.730800 25 C 6.057973 6.586185 6.798638 7.010547 6.774649 26 C 7.172792 7.701376 8.023807 8.331800 8.101828 27 C 8.361963 8.778724 8.965418 9.276352 9.148158 28 C 8.594928 8.893758 8.852331 9.085093 9.063474 29 C 7.698826 7.957266 7.766938 7.897484 7.906146 30 C 6.390289 6.753605 6.663975 6.770671 6.674843 31 C 9.951908 10.174532 10.047438 10.284460 10.336635 32 H 5.584081 6.248955 6.956184 6.584539 5.737160 33 H 5.523353 6.140125 6.039576 4.948748 3.931273 34 H 1.082030 2.111658 3.398284 3.852577 3.429413 35 H 3.306665 2.186947 1.088400 2.159651 3.326932 36 H 3.479175 4.384180 4.366742 3.691850 2.712016 37 H 5.576876 6.360719 7.164725 7.577300 7.136767 38 H 7.271075 7.890298 8.394312 8.754685 8.444489 39 H 9.246340 9.673017 9.930981 10.292253 10.156030 40 H 8.159603 8.315280 7.938264 7.993786 8.096944 41 H 5.799200 6.123805 5.879602 5.861459 5.785061 42 H 4.303931 5.246189 5.267677 4.263361 2.959867 43 H 4.681603 5.881407 6.294675 5.548313 4.218425 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863529 3.588525 2.540012 1.475885 0.000000 26 C 6.093395 4.721549 3.030112 2.508630 1.400381 27 C 7.278537 5.973940 4.411369 3.779826 2.421907 28 C 7.449887 6.309356 5.210816 4.270903 2.795154 29 C 6.489519 5.520477 4.950541 3.764978 2.421746 30 C 5.130017 4.135594 3.768224 2.485830 1.399849 31 C 8.828071 7.727499 6.622267 5.706386 4.230651 32 H 6.306803 7.326954 9.050534 9.462742 10.891047 33 H 5.012063 6.463523 8.798368 8.610852 9.787087 34 H 2.964117 3.082741 4.318847 4.694261 6.024142 35 H 4.879185 5.269238 6.686439 6.235583 6.900124 36 H 1.085153 2.128071 4.478493 3.909075 4.945368 37 H 4.932031 3.482942 1.080072 2.210753 2.943493 38 H 6.288637 4.841097 2.739095 2.738035 2.162194 39 H 8.220132 6.866031 5.073355 4.653929 3.404737 40 H 6.950215 6.156214 5.889923 4.632596 3.404626 41 H 4.479536 3.740983 4.033408 2.677372 2.146821 42 H 2.758501 4.154250 6.488573 6.216924 7.366917 43 H 3.075841 4.110070 6.089248 6.142216 7.426989 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920415 13.238166 13.615105 12.733373 11.359477 33 H 11.057735 12.182147 12.177350 11.042187 9.794321 34 H 6.994789 8.256980 8.663610 7.911332 6.584079 35 H 8.078798 8.898840 8.693158 7.617570 6.647436 36 H 6.249342 7.317692 7.317613 6.245709 4.958550 37 H 2.924278 4.254502 5.284140 5.303614 4.303888 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609832 9.729633 9.773437 8.703617 7.437232 43 H 8.496270 9.720360 9.999804 9.115086 7.800401 31 32 33 34 35 31 C 0.000000 32 H 15.024441 0.000000 33 H 13.466152 4.165298 0.000000 34 H 10.051969 5.513875 6.078160 0.000000 35 H 9.798465 7.985869 7.036753 4.190486 0.000000 36 H 8.635291 6.878210 4.878367 3.973546 5.126623 37 H 6.624226 9.745087 9.776395 5.020607 7.487363 38 H 4.583604 11.783133 11.263372 6.933107 8.520484 39 H 2.674758 14.053477 13.154430 9.060962 9.851890 40 H 2.675944 13.200037 11.229099 8.494986 7.712082 41 H 4.597454 10.727480 8.922330 6.146823 5.894486 42 H 11.080949 5.194393 2.573179 4.780662 6.249044 43 H 11.362336 4.810597 3.530635 4.759371 7.313350 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588346 2.281590 0.000000 39 H 8.308002 4.708999 2.455021 0.000000 40 H 6.575932 6.321257 4.955649 4.301348 0.000000 41 H 4.178254 4.774437 4.294951 4.954973 2.477011 42 H 2.494203 7.495648 8.824409 10.685718 8.980903 43 H 3.216649 6.968738 8.502608 10.572972 9.570399 41 42 43 41 H 0.000000 42 H 6.641619 0.000000 43 H 7.199647 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248738 0.0642518 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8909689945 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8568519157 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2146 1835. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2333. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 1955 1831. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001609 -0.000000328 0.000000128 2 9 -0.000000170 -0.000002261 -0.000000078 3 9 -0.000001313 0.000001006 -0.000000069 4 8 0.000001349 0.000000526 0.000000078 5 1 0.000001507 0.000000616 0.000000150 6 7 0.000000275 0.000001791 0.000000118 7 7 0.000001171 0.000001277 0.000000139 8 7 0.000000461 0.000001702 0.000000084 9 7 -0.000000112 0.000000060 -0.000000067 10 7 -0.000001494 -0.000001394 -0.000000189 11 6 0.000000995 0.000001330 0.000000125 12 6 -0.000000032 0.000002002 0.000000126 13 6 0.000000379 0.000001763 0.000000100 14 6 0.000000474 0.000000767 0.000000069 15 6 -0.000000170 0.000000163 -0.000000015 16 6 0.000000102 -0.000000828 -0.000000046 17 6 -0.000000570 -0.000001471 -0.000000114 18 6 -0.000001378 -0.000001259 -0.000000106 19 6 -0.000001633 -0.000000450 -0.000000146 20 6 -0.000001154 0.000000276 -0.000000090 21 6 0.000000052 0.000000585 0.000000012 22 6 0.000000481 0.000000110 0.000000066 23 6 0.000001328 -0.000000661 0.000000063 24 6 0.000000506 -0.000000478 0.000000004 25 6 0.000000084 -0.000000651 -0.000000018 26 6 0.000000607 -0.000000964 -0.000000002 27 6 0.000000174 -0.000001168 -0.000000043 28 6 -0.000000729 -0.000001053 -0.000000139 29 6 -0.000001244 -0.000000704 -0.000000124 30 6 -0.000000831 -0.000000528 -0.000000078 31 6 -0.000001122 -0.000001240 -0.000000090 32 1 0.000001476 0.000001081 0.000000146 33 1 -0.000000666 0.000002317 0.000000071 34 1 0.000000780 -0.000000967 0.000000012 35 1 -0.000001849 -0.000001818 -0.000000179 36 1 -0.000000467 0.000001031 0.000000028 37 1 0.000001844 -0.000001007 0.000000069 38 1 0.000001307 -0.000001048 0.000000038 39 1 0.000000583 -0.000001393 -0.000000032 40 1 -0.000001950 -0.000000632 -0.000000157 41 1 -0.000001214 -0.000000287 -0.000000085 42 1 -0.000000300 0.000002005 0.000000085 43 1 0.000000851 0.000002184 0.000000158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002317 RMS 0.000000917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000054 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= -5.46D-12 DEPred=-1.61D-11 R= 3.39D-01 Trust test= 3.39D-01 RLast= 3.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-7.91522787D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68265 0.31735 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002912 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24035 -0.00000 -0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 -0.00000 -0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 -0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 -0.00000 -0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 0.00000 0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 0.00000 0.00000 0.00000 0.00000 2.55982 R8 2.49879 0.00000 -0.00000 0.00000 0.00000 2.49879 R9 2.55997 0.00000 0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 -0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 -0.00000 -0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 -0.00000 -0.00000 0.00000 0.00000 2.74550 R13 2.45932 0.00000 -0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R15 2.19162 -0.00000 0.00000 0.00000 0.00000 2.19162 R16 2.04127 0.00000 0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 -0.00000 -0.00000 0.00000 0.00000 2.04008 R18 2.86814 0.00000 0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 0.00000 -0.00000 0.00000 0.00000 2.06556 R21 2.96607 0.00000 -0.00000 -0.00000 -0.00000 2.96607 R22 2.77781 0.00000 0.00000 0.00000 0.00000 2.77781 R23 2.79750 0.00000 0.00000 0.00000 0.00000 2.79750 R24 2.77886 0.00000 -0.00000 0.00000 0.00000 2.77886 R25 2.99257 -0.00000 0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 0.00000 -0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R28 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R29 2.55019 -0.00000 -0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 0.00000 -0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 -0.00000 -0.00000 -0.00000 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0.00000 0.00888 D92 -3.12012 -0.00000 0.00000 -0.00000 -0.00000 -3.12012 D93 3.13416 -0.00000 -0.00000 -0.00000 -0.00000 3.13416 D94 -0.00644 -0.00000 -0.00000 -0.00000 -0.00000 -0.00644 D95 -0.00693 -0.00000 -0.00000 0.00000 0.00000 -0.00693 D96 3.13567 0.00000 -0.00000 -0.00000 -0.00000 3.13567 D97 -0.00477 -0.00000 -0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D99 3.12443 0.00000 -0.00000 0.00000 0.00000 3.12443 D100 -0.01088 0.00000 -0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 -0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.13954 -0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13395 0.00000 -0.00000 0.00000 -0.00000 3.13395 D104 -0.00421 -0.00000 -0.00000 0.00000 0.00000 -0.00421 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00091 0.00000 -0.00000 -0.00000 -0.00000 0.00091 D110 3.14149 -0.00000 0.00000 -0.00000 0.00000 3.14149 D111 -3.13895 0.00000 -0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 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 0.000029 0.000004 NO Predicted change in Energy=-2.126432D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695287 5.257322 7.294688 2 9 0 -1.100821 8.022662 3.891016 3 9 0 3.912778 9.708385 3.997469 4 8 0 3.114902 5.640134 4.848029 5 1 0 3.295270 5.419606 3.912549 6 7 0 5.250507 7.453932 0.932551 7 7 0 4.383842 6.031063 2.448325 8 7 0 4.972032 7.081505 3.069418 9 7 0 2.056584 7.510314 8.469261 10 7 0 -0.504583 9.396269 15.391894 11 6 0 4.574708 6.304201 1.169922 12 6 0 5.477670 7.916550 2.150278 13 6 0 4.954537 7.172639 4.519309 14 6 0 3.552129 6.930098 5.046566 15 6 0 2.440549 8.033170 4.940784 16 6 0 1.079868 7.561374 4.598053 17 6 0 0.133633 8.438814 4.214296 18 6 0 0.374061 9.858613 4.381646 19 6 0 1.662493 10.257972 4.341414 20 6 0 2.679069 9.399450 4.452133 21 6 0 3.098847 7.552777 6.298595 22 6 0 2.318446 6.883481 7.359218 23 6 0 1.041576 5.476945 8.864619 24 6 0 1.332567 6.725916 9.338968 25 6 0 0.939173 7.282749 10.647942 26 6 0 0.403054 6.470690 11.655019 27 6 0 0.027899 7.009345 12.875151 28 6 0 0.191226 8.379802 13.107604 29 6 0 0.732445 9.200514 12.112283 30 6 0 1.102089 8.651018 10.894670 31 6 0 -0.193592 8.942242 14.371023 32 1 0 4.213580 5.649989 0.389915 33 1 0 5.989137 8.831495 2.408609 34 1 0 0.850600 6.506694 4.674697 35 1 0 -0.454834 10.488581 4.698961 36 1 0 3.738289 8.328403 6.707344 37 1 0 0.478289 4.686887 9.339036 38 1 0 0.285175 5.404499 11.496204 39 1 0 -0.385019 6.373626 13.649982 40 1 0 0.859542 10.261549 12.294725 41 1 0 1.521805 9.280144 10.118986 42 1 0 5.338636 8.148610 4.802720 43 1 0 5.601553 6.395968 4.935126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200991 0.000000 3 F 5.966648 5.290480 0.000000 4 O 2.854469 4.936055 4.232106 0.000000 5 H 3.745016 5.109010 4.333838 0.977900 0.000000 6 N 7.611930 7.029604 4.033088 4.814731 4.103879 7 N 5.595913 6.010771 4.018015 2.742556 1.924272 8 N 5.649568 6.200028 2.980569 2.947870 2.506853 9 N 2.566346 5.584983 5.317320 4.210811 5.164206 10 N 9.356017 11.597951 12.224705 11.763601 12.729025 11 C 6.848342 6.524500 4.474555 4.012541 3.153010 12 C 6.916854 6.805731 3.011922 4.247658 3.755423 13 C 4.689763 6.146922 2.790624 2.416792 2.488865 14 C 3.361562 4.917208 2.991579 1.376442 1.906189 15 C 3.715052 3.693701 2.421497 2.487967 2.935734 16 C 3.599895 2.338396 3.604960 2.809807 3.156753 17 C 4.695687 1.342226 3.992588 4.137898 4.382079 18 C 5.603868 2.405559 3.562679 5.052256 5.334632 19 C 5.807703 3.582649 2.341822 4.867297 5.124419 20 C 5.119099 4.061769 1.350629 3.805146 4.063251 21 C 2.869024 4.863583 3.256426 2.400542 3.206590 22 C 1.742667 5.001754 4.671545 2.913130 3.869967 23 C 1.714717 5.983917 7.059605 4.523086 5.441086 24 C 2.543111 6.105989 6.639595 4.952189 5.916475 25 C 3.989784 7.096837 7.678204 6.408664 7.374823 26 C 4.706869 8.059156 9.024350 7.374216 8.331598 27 C 6.082051 9.111284 10.059341 8.708561 9.671154 28 C 6.767723 9.313561 9.930238 9.180100 10.146274 29 C 6.299608 8.505142 8.730559 8.433374 9.386106 30 C 4.982864 7.368773 7.522591 7.048313 8.000130 31 C 8.198842 10.559320 11.183017 10.608368 11.574144 32 H 7.360155 6.791918 5.438337 4.591510 3.647646 33 H 7.421969 7.288295 2.757658 4.939309 4.599972 34 H 3.023042 2.592366 4.481785 2.430645 2.781913 35 H 6.223094 2.674104 4.491863 6.022680 6.354229 36 H 3.735020 5.607331 3.046016 3.327530 4.058108 37 H 2.446597 6.580419 8.095894 5.294295 6.157842 38 H 4.434277 8.161779 9.376244 7.229185 8.159211 39 H 6.779644 9.923160 11.079832 9.500623 10.453338 40 H 7.123280 8.915041 8.858481 9.049718 9.981886 41 H 4.918319 6.873648 6.585827 6.600805 7.521223 42 H 5.276689 6.504896 2.261503 3.352536 3.523523 43 H 4.703505 6.975537 3.834483 2.600442 2.705160 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185738 6.622385 6.151586 0.000000 10 N 15.683313 14.239287 13.681917 7.618349 0.000000 11 C 1.354596 1.321116 2.090491 7.815114 15.415076 12 C 1.322301 2.200080 1.340816 7.197110 14.605386 13 C 3.609925 2.432666 1.452857 4.910628 12.367684 14 C 4.481518 2.872432 2.438885 3.779966 11.382650 15 C 4.929230 3.741280 3.288781 3.587611 10.943378 16 C 5.553528 4.228407 4.209030 3.992848 11.062745 17 C 6.158103 5.194247 5.153944 4.760733 11.236669 18 C 6.438825 5.870794 5.529522 5.005396 11.054923 19 C 5.688306 5.371805 4.760354 4.974339 11.293885 20 C 4.773341 4.274053 3.541532 4.482593 11.393596 21 C 5.782200 4.334906 3.762779 2.408299 9.953454 22 C 7.086921 5.395309 5.048081 1.301417 8.877357 23 C 9.194633 7.255799 7.183832 2.306760 7.768979 24 C 9.303123 7.567963 7.258058 1.376907 6.866135 25 C 10.630415 8.981436 8.587111 2.459074 5.390406 26 C 11.808297 10.040078 9.744804 3.736849 4.831879 27 C 13.042200 11.342398 10.981897 4.876311 3.509264 28 C 13.216863 11.692512 11.194054 5.074426 2.595252 29 C 12.183999 10.806027 10.209687 4.228680 3.510613 30 C 10.857541 9.432647 8.869859 2.845150 4.833406 31 C 14.575521 13.098802 12.564724 6.476458 1.159756 32 H 2.150321 2.100299 3.131170 8.566754 16.166479 33 H 2.149884 3.228152 2.129233 7.344520 14.527664 34 H 5.853212 4.203185 4.460217 4.106138 11.182329 35 H 7.479695 6.953245 6.611690 5.421481 10.748694 36 H 6.033219 4.881983 4.038735 2.569387 9.724387 37 H 10.054829 8.033807 8.076883 3.349518 7.731843 38 H 11.850968 9.952677 9.787221 4.090811 5.633324 39 H 13.952034 12.179348 11.880548 5.838952 3.490690 40 H 12.500491 11.281369 10.589217 4.861725 3.493136 41 H 10.081114 8.808339 8.150736 2.477878 5.650069 42 H 3.933008 3.307388 2.068199 4.962137 12.158554 43 H 4.154892 2.792876 2.084976 5.128223 12.475203 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057805 3.615145 1.517752 0.000000 15 C 4.665123 4.126091 2.690407 1.569576 0.000000 16 C 5.054352 5.045633 3.894916 2.590704 1.480374 17 C 5.792058 5.752535 4.993731 3.828187 2.452385 18 C 6.371378 5.898935 5.311701 4.372464 2.813406 19 C 5.845654 4.983865 4.515361 3.891364 2.431946 20 C 4.893559 3.915315 3.184486 2.685755 1.470508 21 C 5.480912 4.795796 2.598836 1.469956 1.583599 22 C 6.613144 6.179077 3.885572 2.621547 2.680582 23 C 8.507393 8.409101 6.088379 4.795004 4.887524 24 C 8.799013 8.383123 6.045440 4.836617 4.720229 25 C 10.198409 9.654530 7.327715 6.190906 5.948858 26 C 11.285729 10.871170 8.492767 7.334806 7.188441 27 C 12.577086 12.064242 9.701470 8.585641 8.356033 28 C 12.885313 12.174731 9.894705 8.853115 8.478004 29 C 11.953530 11.108882 8.921412 7.939129 7.463961 30 C 10.589493 9.805587 7.594221 6.569976 6.133675 31 C 14.281632 13.511545 11.255709 10.248154 9.833337 32 H 1.080193 3.135938 4.463112 4.874484 5.434483 33 H 3.149948 1.079563 2.877022 4.063635 4.431896 34 H 5.117952 5.456204 4.160520 2.759677 2.220106 35 H 7.433670 6.950232 6.347365 5.370231 3.804046 36 H 5.954833 4.895091 2.757272 2.179013 2.211792 37 H 9.280667 9.332887 7.031751 5.736357 5.864529 38 H 11.217917 10.982656 8.579412 7.389064 7.384380 39 H 13.429654 12.999805 10.607472 9.477846 9.305270 40 H 12.378380 11.390167 9.314904 8.419287 7.845106 41 H 9.912730 9.000476 6.897943 5.947637 5.404888 42 H 4.145197 2.666202 1.086451 2.176198 2.903669 43 H 3.903792 3.175357 1.093047 2.120813 3.559832 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770732 2.379686 1.349505 0.000000 20 C 2.440749 2.731049 2.351353 1.335195 0.000000 21 C 2.639734 3.731201 4.051671 3.634798 2.644965 22 C 3.101234 4.133160 4.636592 4.574342 3.861515 23 C 4.748673 5.587713 6.304097 6.610835 6.126782 24 C 4.820594 5.534775 5.942017 6.128607 5.730795 25 C 6.057936 6.586136 6.798595 7.010523 6.774638 26 C 7.172757 7.701329 8.023766 8.331777 8.101818 27 C 8.361922 8.778666 8.965366 9.276322 9.148145 28 C 8.594881 8.893690 8.852268 9.085055 9.063456 29 C 7.698776 7.957196 7.766871 7.897444 7.906126 30 C 6.390243 6.753543 6.663917 6.770637 6.674826 31 C 9.951857 10.174460 10.047369 10.284418 10.336615 32 H 5.584082 6.248952 6.956173 6.584520 5.737142 33 H 5.523385 6.140165 6.039613 4.948780 3.931298 34 H 1.082030 2.111658 3.398284 3.852576 3.429413 35 H 3.306665 2.186947 1.088400 2.159651 3.326932 36 H 3.479173 4.384179 4.366743 3.691855 2.712022 37 H 5.576872 6.360717 7.164729 7.577306 7.136772 38 H 7.271048 7.890261 8.394282 8.754668 8.444483 39 H 9.246300 9.672961 9.930931 10.292225 10.156017 40 H 8.159549 8.315205 7.938190 7.993741 8.096922 41 H 5.799154 6.123743 5.879542 5.861423 5.785043 42 H 4.303933 5.246191 5.267677 4.263360 2.959866 43 H 4.681604 5.881408 6.294674 5.548312 4.218423 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889206 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540012 1.475885 0.000000 26 C 6.093397 4.721549 3.030111 2.508630 1.400382 27 C 7.278539 5.973940 4.411368 3.779826 2.421907 28 C 7.449888 6.309356 5.210816 4.270903 2.795154 29 C 6.489520 5.520477 4.950541 3.764978 2.421746 30 C 5.130018 4.135593 3.768224 2.485830 1.399849 31 C 8.828072 7.727499 6.622267 5.706386 4.230651 32 H 6.306801 7.326952 9.050533 9.462738 10.891041 33 H 5.012074 6.463533 8.798376 8.610864 9.787101 34 H 2.964111 3.082726 4.318831 4.694228 6.024099 35 H 4.879183 5.269231 6.686438 6.235553 6.900072 36 H 1.085153 2.128073 4.478494 3.909080 4.945377 37 H 4.932031 3.482942 1.080072 2.210753 2.943493 38 H 6.288639 4.841098 2.739093 2.738035 2.162194 39 H 8.220134 6.866031 5.073353 4.653928 3.404737 40 H 6.950216 6.156213 5.889924 4.632596 3.404626 41 H 4.479537 3.740982 4.033409 2.677372 2.146821 42 H 2.758498 4.154248 6.488570 6.216928 7.366926 43 H 3.075839 4.110071 6.089245 6.142225 7.427007 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920412 13.238161 13.615095 12.733360 11.359465 33 H 11.057749 12.182163 12.177367 11.042204 9.794337 34 H 6.994747 8.256934 8.663558 7.911278 6.584029 35 H 8.078748 8.898776 8.693079 7.617487 6.647365 36 H 6.249350 7.317702 7.317624 6.245722 4.958562 37 H 2.924276 4.254501 5.284140 5.303615 4.303889 38 H 1.084380 2.131483 3.384946 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609842 9.729645 9.773452 8.703632 7.437244 43 H 8.496289 9.720383 9.999831 9.115112 7.800423 31 32 33 34 35 31 C 0.000000 32 H 15.024429 0.000000 33 H 13.466170 4.165298 0.000000 34 H 10.051914 5.513886 6.078192 0.000000 35 H 9.798378 7.985859 7.036789 4.190486 0.000000 36 H 8.635303 6.878205 4.878374 3.973541 5.126622 37 H 6.624225 9.745088 9.776402 5.020595 7.487368 38 H 4.583604 11.783136 11.263385 6.933073 8.520447 39 H 2.674758 14.053474 13.154445 9.060916 9.851828 40 H 2.675944 13.200021 11.229117 8.494930 7.711988 41 H 4.597454 10.727465 8.922346 6.146774 5.894412 42 H 11.080966 5.194392 2.573179 4.780664 6.249041 43 H 11.362366 4.810602 3.530623 4.759374 7.313349 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588352 2.281586 0.000000 39 H 8.308011 4.708996 2.455021 0.000000 40 H 6.575945 6.321258 4.955649 4.301348 0.000000 41 H 4.178267 4.774438 4.294951 4.954973 2.477011 42 H 2.494198 7.495643 8.824417 10.685730 8.980919 43 H 3.216646 6.968731 8.502624 10.572996 9.570426 41 42 43 41 H 0.000000 42 H 6.641630 0.000000 43 H 7.199668 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248751 0.0642520 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8919141232 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8577970245 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000037 -0.000021 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2287. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3339 1232. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2287. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2882 1872. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001416 -0.000000162 -0.000000032 2 9 -0.000000304 -0.000002319 -0.000000220 3 9 -0.000001314 0.000001093 0.000000024 4 8 0.000001329 0.000000573 0.000000226 5 1 0.000001574 0.000000645 0.000000068 6 7 0.000000208 0.000001800 0.000000133 7 7 0.000001262 0.000001154 0.000000155 8 7 0.000000459 0.000001692 0.000000152 9 7 0.000000235 -0.000000131 0.000000017 10 7 -0.000001443 -0.000001386 -0.000000049 11 6 0.000001194 0.000001410 0.000000137 12 6 -0.000000209 0.000001994 -0.000000025 13 6 0.000000325 0.000001672 0.000000132 14 6 0.000000498 0.000000966 0.000000067 15 6 -0.000000474 -0.000000012 -0.000000147 16 6 0.000000186 -0.000000813 0.000000019 17 6 -0.000000230 -0.000001393 -0.000000016 18 6 -0.000001549 -0.000001470 -0.000000235 19 6 -0.000001606 -0.000000243 -0.000000127 20 6 -0.000001034 0.000000055 0.000000063 21 6 -0.000000006 0.000000560 0.000000174 22 6 0.000000439 0.000000129 -0.000000021 23 6 0.000001320 -0.000000687 0.000000025 24 6 0.000000462 -0.000000372 0.000000021 25 6 0.000000067 -0.000000649 -0.000000025 26 6 0.000000529 -0.000000949 0.000000049 27 6 0.000000243 -0.000000936 -0.000000014 28 6 -0.000000744 -0.000000955 0.000000089 29 6 -0.000001296 -0.000000893 0.000000056 30 6 -0.000000831 -0.000000468 -0.000000034 31 6 -0.000001032 -0.000001401 -0.000000569 32 1 0.000001530 0.000001061 0.000000150 33 1 -0.000000735 0.000002370 0.000000058 34 1 0.000000799 -0.000000886 -0.000000026 35 1 -0.000001844 -0.000001783 -0.000000243 36 1 -0.000000520 0.000001031 -0.000000006 37 1 0.000001798 -0.000001027 0.000000077 38 1 0.000001268 -0.000001070 0.000000006 39 1 0.000000592 -0.000001399 -0.000000059 40 1 -0.000001908 -0.000000660 -0.000000171 41 1 -0.000001215 -0.000000288 -0.000000125 42 1 -0.000000307 0.000001985 0.000000058 43 1 0.000000869 0.000002160 0.000000189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002370 RMS 0.000000920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000401 RMS 0.000000111 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= -4.55D-12 DEPred=-2.13D-11 R= 2.14D-01 Trust test= 2.14D-01 RLast= 9.34D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-2.87020286D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35023 0.64977 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001720 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 -0.00000 -0.00000 -0.00000 3.29316 R2 3.24034 0.00000 0.00000 -0.00000 0.00000 3.24034 R3 2.53644 0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 -0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 -0.00000 0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 -0.00000 -0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 -0.00000 -0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 0.00000 0.00000 -0.00000 0.00000 2.49655 R11 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 0.00000 -0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 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-0.00000 0.00000 0.00000 0.00000 0.02199 D91 0.00888 -0.00000 -0.00000 0.00000 0.00000 0.00888 D92 -3.12012 0.00000 0.00000 0.00000 0.00000 -3.12012 D93 3.13416 0.00000 0.00000 -0.00000 -0.00000 3.13415 D94 -0.00644 0.00000 0.00000 -0.00000 -0.00000 -0.00644 D95 -0.00693 0.00000 -0.00000 -0.00000 -0.00000 -0.00693 D96 3.13567 -0.00000 0.00000 -0.00000 0.00000 3.13567 D97 -0.00477 0.00000 0.00000 -0.00000 0.00000 -0.00477 D98 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D99 3.12443 -0.00000 -0.00000 0.00000 -0.00000 3.12443 D100 -0.01088 -0.00000 -0.00000 -0.00000 -0.00000 -0.01088 D101 -0.00138 0.00000 -0.00000 -0.00000 -0.00000 -0.00138 D102 -3.13954 0.00000 -0.00000 -0.00000 -0.00000 -3.13954 D103 3.13395 -0.00000 0.00000 0.00000 0.00000 3.13395 D104 -0.00421 0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D105 0.00330 -0.00000 -0.00000 0.00000 0.00000 0.00330 D106 -3.14002 0.00000 -0.00000 0.00000 -0.00000 -3.14002 D107 3.14145 -0.00000 -0.00000 0.00000 0.00000 3.14146 D108 -0.00186 -0.00000 -0.00000 0.00000 -0.00000 -0.00186 D109 0.00091 -0.00000 0.00000 -0.00000 0.00000 0.00091 D110 3.14149 0.00000 -0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 -0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00163 0.00000 0.00000 -0.00000 0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.966666D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695258 5.257334 7.294676 2 9 0 -1.100819 8.022662 3.890988 3 9 0 3.912777 9.708394 3.997479 4 8 0 3.114901 5.640138 4.848031 5 1 0 3.295283 5.419603 3.912555 6 7 0 5.250501 7.453925 0.932556 7 7 0 4.383875 6.031041 2.448338 8 7 0 4.972038 7.081502 3.069425 9 7 0 2.056581 7.510316 8.469261 10 7 0 -0.504556 9.396257 15.391909 11 6 0 4.574733 6.304177 1.169934 12 6 0 5.477653 7.916556 2.150281 13 6 0 4.954536 7.172644 4.519316 14 6 0 3.552126 6.930103 5.046567 15 6 0 2.440545 8.033173 4.940777 16 6 0 1.079867 7.561375 4.598036 17 6 0 0.133633 8.438815 4.214277 18 6 0 0.374057 9.858614 4.381633 19 6 0 1.662488 10.257977 4.341410 20 6 0 2.679065 9.399455 4.452131 21 6 0 3.098837 7.552783 6.298593 22 6 0 2.318433 6.883487 7.359214 23 6 0 1.041553 5.476954 8.864609 24 6 0 1.332557 6.725920 9.338965 25 6 0 0.939172 7.282750 10.647944 26 6 0 0.403055 6.470688 11.655020 27 6 0 0.027907 7.009341 12.875156 28 6 0 0.191240 8.379796 13.107613 29 6 0 0.732458 9.200510 12.112293 30 6 0 1.102094 8.651017 10.894676 31 6 0 -0.193570 8.942232 14.371036 32 1 0 4.213622 5.649951 0.389931 33 1 0 5.989096 8.831515 2.408606 34 1 0 0.850601 6.506694 4.674674 35 1 0 -0.454841 10.488579 4.698943 36 1 0 3.738274 8.328412 6.707343 37 1 0 0.478259 4.686899 9.339024 38 1 0 0.285171 5.404499 11.496201 39 1 0 -0.385010 6.373621 13.649986 40 1 0 0.859559 10.261543 12.294738 41 1 0 1.521809 9.280145 10.118992 42 1 0 5.338631 8.148618 4.802723 43 1 0 5.601552 6.395978 4.935140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200978 0.000000 3 F 5.966644 5.290480 0.000000 4 O 2.854470 4.936056 4.232109 0.000000 5 H 3.745017 5.109021 4.333848 0.977900 0.000000 6 N 7.611921 7.029584 4.033099 4.814722 4.103868 7 N 5.595916 6.010795 4.018046 2.742558 1.924271 8 N 5.649568 6.200027 2.980583 2.947867 2.506847 9 N 2.566346 5.585002 5.317316 4.210810 5.164207 10 N 9.356017 11.597994 12.224701 11.763599 12.729027 11 C 6.848337 6.524509 4.474582 4.012537 3.153004 12 C 6.916847 6.805705 3.011920 4.247650 3.755412 13 C 4.689769 6.146922 2.790628 2.416792 2.488861 14 C 3.361564 4.917209 2.991581 1.376442 1.906190 15 C 3.715047 3.693700 2.421496 2.487966 2.935739 16 C 3.599886 2.338396 3.604960 2.809807 3.156761 17 C 4.695674 1.342226 3.992588 4.137898 4.382090 18 C 5.603854 2.405558 3.562679 5.052256 5.334643 19 C 5.807692 3.582650 2.341822 4.867299 5.124431 20 C 5.119092 4.061768 1.350629 3.805148 4.063261 21 C 2.869024 4.863585 3.256423 2.400541 3.206590 22 C 1.742666 5.001759 4.671541 2.913129 3.869968 23 C 1.714717 5.983919 7.059601 4.523086 5.441087 24 C 2.543111 6.106006 6.639591 4.952188 5.916476 25 C 3.989784 7.096864 7.678200 6.408663 7.374824 26 C 4.706869 8.059184 9.024346 7.374214 8.331598 27 C 6.082051 9.111317 10.059337 8.708558 9.671154 28 C 6.767723 9.313599 9.930234 9.180099 10.146276 29 C 6.299607 8.505179 8.730555 8.433374 9.386109 30 C 4.982864 7.368806 7.522587 7.048312 8.000133 31 C 8.198842 10.559361 11.183013 10.608366 11.574145 32 H 7.360151 6.791940 5.438370 4.591507 3.647642 33 H 7.421960 7.288251 2.757632 4.939299 4.599960 34 H 3.023038 2.592366 4.481785 2.430644 2.781918 35 H 6.223077 2.674103 4.491863 6.022680 6.354240 36 H 3.735022 5.607330 3.046009 3.327529 4.058109 37 H 2.446597 6.580417 8.095889 5.294295 6.157844 38 H 4.434277 8.161802 9.376240 7.229182 8.159209 39 H 6.779644 9.923193 11.079828 9.500621 10.453338 40 H 7.123280 8.915081 8.858477 9.049718 9.981889 41 H 4.918318 6.873680 6.585823 6.600805 7.521227 42 H 5.276696 6.504894 2.261499 3.352536 3.523520 43 H 4.703515 6.975538 3.834485 2.600445 2.705154 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354679 0.000000 9 N 8.185733 6.622391 6.151585 0.000000 10 N 15.683310 14.239293 13.681914 7.618349 0.000000 11 C 1.354596 1.321116 2.090491 7.815116 15.415081 12 C 1.322300 2.200081 1.340816 7.197102 14.605378 13 C 3.609925 2.432665 1.452857 4.910625 12.367677 14 C 4.481512 2.872440 2.438885 3.779966 11.382649 15 C 4.929221 3.741298 3.288783 3.587619 10.943390 16 C 5.553510 4.228426 4.209028 3.992863 11.062770 17 C 6.158088 5.194273 5.153945 4.760749 11.236700 18 C 6.438817 5.870825 5.529527 5.005407 11.054950 19 C 5.688306 5.371839 4.760363 4.974344 11.293900 20 C 4.773341 4.274082 3.541540 4.482595 11.393603 21 C 5.782196 4.334914 3.762780 2.408298 9.953453 22 C 7.086914 5.395314 5.048080 1.301417 8.877357 23 C 9.194625 7.255802 7.183832 2.306760 7.768979 24 C 9.303117 7.567968 7.258057 1.376907 6.866135 25 C 10.630410 8.981441 8.587109 2.459074 5.390406 26 C 11.808290 10.040080 9.744800 3.736848 4.831879 27 C 13.042194 11.342401 10.981894 4.876310 3.509264 28 C 13.216859 11.692518 11.194052 5.074426 2.595252 29 C 12.183997 10.806035 10.209686 4.228680 3.510613 30 C 10.857539 9.432655 8.869858 2.845151 4.833406 31 C 14.575517 13.098807 12.564721 6.476458 1.159755 32 H 2.150321 2.100299 3.131170 8.566759 16.166489 33 H 2.149884 3.228152 2.129233 7.344507 14.527650 34 H 5.853189 4.203194 4.460210 4.106158 11.182359 35 H 7.479688 6.953276 6.611696 5.421493 10.748728 36 H 6.033218 4.881991 4.038738 2.569382 9.724381 37 H 10.054821 8.033810 8.076882 3.349518 7.731843 38 H 11.850959 9.952676 9.787216 4.090810 5.633324 39 H 13.952027 12.179349 11.880544 5.838951 3.490690 40 H 12.500490 11.281380 10.589217 4.861726 3.493136 41 H 10.081113 8.808350 8.150736 2.477880 5.650069 42 H 3.933009 3.307389 2.068199 4.962135 12.158548 43 H 4.154896 2.792866 2.084975 5.128215 12.475186 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537594 0.000000 14 C 4.057806 3.615137 1.517752 0.000000 15 C 4.665131 4.126075 2.690407 1.569576 0.000000 16 C 5.054357 5.045610 3.894915 2.590704 1.480374 17 C 5.792070 5.752512 4.993731 3.828187 2.452385 18 C 6.371398 5.898917 5.311702 4.372464 2.813405 19 C 5.845679 4.983852 4.515363 3.891365 2.431947 20 C 4.893580 3.915303 3.184488 2.685756 1.470507 21 C 5.480915 4.795789 2.598837 1.469956 1.583600 22 C 6.613145 6.179069 3.885572 2.621547 2.680584 23 C 8.507390 8.409093 6.088380 4.795004 4.887524 24 C 8.799014 8.383115 6.045437 4.836617 4.720234 25 C 10.198410 9.654522 7.327711 6.190905 5.948866 26 C 11.285728 10.871161 8.492761 7.334805 7.188448 27 C 12.577087 12.064233 9.701464 8.585640 8.356041 28 C 12.885317 12.174723 9.894698 8.853114 8.478014 29 C 11.953537 11.108875 8.921406 7.939129 7.463972 30 C 10.589499 9.805580 7.594216 6.569976 6.133685 31 C 14.281637 13.511537 11.255702 10.248152 9.833348 32 H 1.080193 3.135937 4.463112 4.874487 5.434496 33 H 3.149947 1.079563 2.877023 4.063622 4.431868 34 H 5.117947 5.456179 4.160518 2.759677 2.220106 35 H 7.433690 6.950214 6.347366 5.370231 3.804046 36 H 5.954838 4.895088 2.757273 2.179012 2.211792 37 H 9.280664 9.332880 7.031754 5.736358 5.864528 38 H 11.217912 10.982646 8.579407 7.389063 7.384385 39 H 13.429653 12.999796 10.607466 9.477844 9.305278 40 H 12.378389 11.390161 9.314898 8.419287 7.845119 41 H 9.912738 9.000469 6.897938 5.947637 5.404899 42 H 4.145198 2.666202 1.086450 2.176198 2.903668 43 H 3.903788 3.175366 1.093047 2.120814 3.559833 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770733 2.379687 1.349505 0.000000 20 C 2.440749 2.731049 2.351353 1.335196 0.000000 21 C 2.639736 3.731201 4.051669 3.634795 2.644963 22 C 3.101239 4.133162 4.636591 4.574340 3.861513 23 C 4.748676 5.587713 6.304092 6.610830 6.126778 24 C 4.820607 5.534787 5.942024 6.128608 5.730796 25 C 6.057954 6.586156 6.798609 7.010530 6.774640 26 C 7.172774 7.701348 8.023780 8.331783 8.101820 27 C 8.361942 8.778690 8.965384 9.276331 9.148149 28 C 8.594903 8.893718 8.852291 9.085067 9.063461 29 C 7.698799 7.957225 7.766895 7.897456 7.906133 30 C 6.390265 6.753568 6.663937 6.770647 6.674832 31 C 9.951881 10.174490 10.047394 10.284431 10.336622 32 H 5.584095 6.248976 6.956205 6.584556 5.737170 33 H 5.523349 6.140123 6.039572 4.948743 3.931267 34 H 1.082030 2.111659 3.398284 3.852577 3.429413 35 H 3.306665 2.186947 1.088400 2.159651 3.326932 36 H 3.479173 4.384177 4.366738 3.691849 2.712017 37 H 5.576873 6.360713 7.164721 7.577298 7.136767 38 H 7.271062 7.890276 8.394291 8.754672 8.444484 39 H 9.246319 9.672984 9.930948 10.292233 10.156021 40 H 8.159574 8.315236 7.938217 7.993755 8.096930 41 H 5.799176 6.123768 5.879563 5.861434 5.785049 42 H 4.303931 5.246188 5.267675 4.263359 2.959865 43 H 4.681605 5.881409 6.294675 5.548313 4.218424 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863529 3.588525 2.540012 1.475885 0.000000 26 C 6.093396 4.721549 3.030112 2.508630 1.400381 27 C 7.278538 5.973940 4.411368 3.779826 2.421907 28 C 7.449887 6.309356 5.210816 4.270903 2.795154 29 C 6.489519 5.520477 4.950541 3.764978 2.421746 30 C 5.130018 4.135594 3.768224 2.485830 1.399849 31 C 8.828071 7.727499 6.622266 5.706386 4.230650 32 H 6.306806 7.326955 9.050532 9.462741 10.891046 33 H 5.012061 6.463521 8.798365 8.610851 9.787088 34 H 2.964115 3.082736 4.318841 4.694247 6.024123 35 H 4.879181 5.269230 6.686431 6.235560 6.900088 36 H 1.085153 2.128072 4.478494 3.909077 4.945372 37 H 4.932031 3.482942 1.080072 2.210753 2.943493 38 H 6.288638 4.841097 2.739094 2.738035 2.162194 39 H 8.220133 6.866031 5.073354 4.653929 3.404737 40 H 6.950216 6.156214 5.889923 4.632596 3.404626 41 H 4.479537 3.740983 4.033408 2.677372 2.146821 42 H 2.758500 4.154250 6.488573 6.216927 7.366924 43 H 3.075839 4.110070 6.089247 6.142219 7.426996 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920414 13.238165 13.615104 12.733372 11.359475 33 H 11.057736 12.182149 12.177353 11.042189 9.794322 34 H 6.994771 8.256959 8.663586 7.911307 6.584056 35 H 8.078764 8.898797 8.693107 7.617516 6.647389 36 H 6.249346 7.317697 7.317618 6.245716 4.958556 37 H 2.924277 4.254502 5.284140 5.303614 4.303888 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609839 9.729641 9.773447 8.703627 7.437240 43 H 8.496278 9.720370 9.999817 9.115098 7.800410 31 32 33 34 35 31 C 0.000000 32 H 15.024439 0.000000 33 H 13.466155 4.165298 0.000000 34 H 10.051943 5.513887 6.078157 0.000000 35 H 9.798409 7.985892 7.036749 4.190487 0.000000 36 H 8.635297 6.878213 4.878366 3.973544 5.126618 37 H 6.624225 9.745085 9.776392 5.020602 7.487357 38 H 4.583604 11.783133 11.263373 6.933093 8.520458 39 H 2.674758 14.053476 13.154432 9.060942 9.851849 40 H 2.675944 13.200036 11.229102 8.494960 7.712022 41 H 4.597454 10.727479 8.922330 6.146800 5.894437 42 H 11.080960 5.194393 2.573179 4.780662 6.249040 43 H 11.362350 4.810596 3.530638 4.759374 7.313349 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588349 2.281589 0.000000 39 H 8.308006 4.708998 2.455021 0.000000 40 H 6.575939 6.321257 4.955649 4.301348 0.000000 41 H 4.178261 4.774437 4.294951 4.954973 2.477011 42 H 2.494202 7.495647 8.824414 10.685726 8.980914 43 H 3.216646 6.968735 8.502615 10.572983 9.570411 41 42 43 41 H 0.000000 42 H 6.641626 0.000000 43 H 7.199657 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248744 0.0642519 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8914117924 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8572947075 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000027 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1805 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1955 1831. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001533 -0.000000330 0.000000115 2 9 -0.000000129 -0.000002258 -0.000000112 3 9 -0.000001346 0.000000996 -0.000000024 4 8 0.000001376 0.000000498 0.000000075 5 1 0.000001500 0.000000641 0.000000156 6 7 0.000000335 0.000001761 0.000000123 7 7 0.000001071 0.000001349 0.000000150 8 7 0.000000452 0.000001681 0.000000051 9 7 -0.000000063 0.000000043 -0.000000012 10 7 -0.000001481 -0.000001387 -0.000000152 11 6 0.000000975 0.000001360 0.000000104 12 6 0.000000023 0.000001948 0.000000127 13 6 0.000000401 0.000001748 0.000000105 14 6 0.000000511 0.000000805 0.000000086 15 6 -0.000000137 0.000000158 0.000000099 16 6 0.000000062 -0.000000837 -0.000000045 17 6 -0.000000608 -0.000001507 -0.000000142 18 6 -0.000001334 -0.000001166 -0.000000179 19 6 -0.000001652 -0.000000654 -0.000000130 20 6 -0.000001122 0.000000430 -0.000000106 21 6 0.000000042 0.000000644 -0.000000010 22 6 0.000000412 0.000000110 0.000000053 23 6 0.000001349 -0.000000653 0.000000067 24 6 0.000000489 -0.000000487 -0.000000009 25 6 0.000000088 -0.000000649 -0.000000043 26 6 0.000000561 -0.000000981 0.000000019 27 6 0.000000182 -0.000001162 -0.000000053 28 6 -0.000000740 -0.000001020 -0.000000062 29 6 -0.000001232 -0.000000728 -0.000000108 30 6 -0.000000809 -0.000000502 -0.000000072 31 6 -0.000001105 -0.000001269 -0.000000180 32 1 0.000001456 0.000001087 0.000000145 33 1 -0.000000640 0.000002297 0.000000067 34 1 0.000000775 -0.000000999 0.000000030 35 1 -0.000001869 -0.000001816 -0.000000200 36 1 -0.000000458 0.000001004 0.000000021 37 1 0.000001856 -0.000000998 0.000000061 38 1 0.000001294 -0.000001039 0.000000032 39 1 0.000000583 -0.000001397 -0.000000043 40 1 -0.000001932 -0.000000632 -0.000000162 41 1 -0.000001213 -0.000000293 -0.000000086 42 1 -0.000000293 0.000002012 0.000000088 43 1 0.000000836 0.000002191 0.000000157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002297 RMS 0.000000915 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 0.000000049 Search for a local minimum. Step number 234 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= -1.73D-11 DEPred=-4.97D-11 R= 3.48D-01 Trust test= 3.48D-01 RLast= 8.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-4.98278455D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74435 0.25565 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001836 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24034 -0.00000 -0.00000 0.00000 0.00000 3.24035 R3 2.53644 -0.00000 -0.00000 0.00000 0.00000 2.53644 R4 2.55232 -0.00000 -0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 -0.00000 -0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 0.00000 0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 0.00000 0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 -0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 -0.00000 -0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 0.00000 -0.00000 0.00000 0.00000 2.49655 R11 2.53378 -0.00000 -0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 0.00000 -0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R15 2.19162 0.00000 0.00000 0.00000 0.00000 2.19162 R16 2.04127 0.00000 -0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 0.00000 -0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 0.00000 0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 0.00000 -0.00000 0.00000 0.00000 2.96607 R22 2.77781 0.00000 0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 0.00000 0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 0.00000 0.00000 0.00000 0.00000 2.77886 R25 2.99257 -0.00000 -0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 0.00000 -0.00000 0.00000 0.00000 2.54414 R27 2.04474 0.00000 0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 0.00000 0.00000 -0.00000 -0.00000 2.73954 R29 2.55019 -0.00000 -0.00000 0.00000 0.00000 2.55019 R30 2.05678 0.00000 -0.00000 0.00000 0.00000 2.05678 R31 2.52315 -0.00000 -0.00000 0.00000 -0.00000 2.52315 R32 2.79136 0.00000 0.00000 0.00000 0.00000 2.79137 R33 2.05064 -0.00000 0.00000 -0.00000 0.00000 2.05064 R34 2.58389 -0.00000 -0.00000 0.00000 -0.00000 2.58389 R35 2.04104 -0.00000 -0.00000 -0.00000 -0.00000 2.04104 R36 2.78902 -0.00000 -0.00000 0.00000 0.00000 2.78902 R37 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R38 2.64533 0.00000 0.00000 0.00000 0.00000 2.64533 R39 2.61822 -0.00000 -0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 -0.00000 -0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 0.00000 0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 -0.00000 -0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 0.00000 0.00000 -0.00000 -0.00000 2.64369 R44 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 R45 2.61928 0.00000 -0.00000 -0.00000 -0.00000 2.61928 R46 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 -0.00000 -0.00000 -0.00000 -0.00000 2.04723 A1 1.55370 0.00000 -0.00000 -0.00000 -0.00000 1.55370 A2 1.86580 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 -0.00000 0.00091 D110 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D111 -3.13895 0.00000 -0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 -0.00000 -0.00000 0.00000 0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.300405D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695249 5.257337 7.294679 2 9 0 -1.100811 8.022638 3.890946 3 9 0 3.912780 9.708390 3.997488 4 8 0 3.114902 5.640137 4.848038 5 1 0 3.295275 5.419607 3.912559 6 7 0 5.250512 7.453937 0.932566 7 7 0 4.383853 6.031064 2.448338 8 7 0 4.972036 7.081509 3.069432 9 7 0 2.056575 7.510319 8.469264 10 7 0 -0.504536 9.396253 15.391923 11 6 0 4.574720 6.304202 1.169936 12 6 0 5.477671 7.916557 2.150293 13 6 0 4.954534 7.172644 4.519323 14 6 0 3.552124 6.930103 5.046573 15 6 0 2.440540 8.033171 4.940777 16 6 0 1.079868 7.561367 4.598027 17 6 0 0.133635 8.438800 4.214245 18 6 0 0.374053 9.858601 4.381588 19 6 0 1.662484 10.257967 4.341379 20 6 0 2.679062 9.399450 4.452124 21 6 0 3.098829 7.552785 6.298595 22 6 0 2.318425 6.883490 7.359217 23 6 0 1.041547 5.476957 8.864613 24 6 0 1.332553 6.725922 9.338970 25 6 0 0.939172 7.282751 10.647950 26 6 0 0.403050 6.470690 11.655024 27 6 0 0.027907 7.009341 12.875162 28 6 0 0.191250 8.379795 13.107623 29 6 0 0.732472 9.200508 12.112305 30 6 0 1.102103 8.651017 10.894686 31 6 0 -0.193555 8.942230 14.371048 32 1 0 4.213597 5.649988 0.389928 33 1 0 5.989131 8.831505 2.408625 34 1 0 0.850602 6.506686 4.674676 35 1 0 -0.454852 10.488567 4.698879 36 1 0 3.738264 8.328416 6.707345 37 1 0 0.478254 4.686901 9.339028 38 1 0 0.285159 5.404502 11.496202 39 1 0 -0.385013 6.373621 13.649991 40 1 0 0.859580 10.261540 12.294752 41 1 0 1.521821 9.280143 10.119004 42 1 0 5.338632 8.148616 4.802736 43 1 0 5.601548 6.395974 4.935144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200984 0.000000 3 F 5.966639 5.290482 0.000000 4 O 2.854471 4.936048 4.232107 0.000000 5 H 3.745016 5.108993 4.333842 0.977900 0.000000 6 N 7.611927 7.029562 4.033093 4.814730 4.103878 7 N 5.595915 6.010742 4.018023 2.742557 1.924272 8 N 5.649570 6.200006 2.980573 2.947870 2.506852 9 N 2.566346 5.585029 5.317311 4.210810 5.164205 10 N 9.356017 11.598053 12.224698 11.763599 12.729025 11 C 6.848340 6.524459 4.474563 4.012541 3.153010 12 C 6.916854 6.805699 3.011923 4.247657 3.755422 13 C 4.689770 6.146914 2.790623 2.416791 2.488864 14 C 3.361564 4.917206 2.991577 1.376442 1.906189 15 C 3.715046 3.693701 2.421496 2.487966 2.935732 16 C 3.599885 2.338396 3.604962 2.809804 3.156744 17 C 4.695680 1.342226 3.992590 4.137893 4.382066 18 C 5.603863 2.405558 3.562679 5.052254 5.334622 19 C 5.807698 3.582650 2.341821 4.867297 5.124414 20 C 5.119092 4.061769 1.350629 3.805146 4.063250 21 C 2.869024 4.863590 3.256416 2.400541 3.206588 22 C 1.742666 5.001773 4.671536 2.913129 3.869966 23 C 1.714717 5.983941 7.059597 4.523086 5.441086 24 C 2.543111 6.106037 6.639587 4.952188 5.916474 25 C 3.989784 7.096905 7.678197 6.408663 7.374823 26 C 4.706869 8.059221 9.024343 7.374213 8.331597 27 C 6.082051 9.111362 10.059334 8.708558 9.671153 28 C 6.767723 9.313652 9.930232 9.180099 10.146274 29 C 6.299608 8.505236 8.730553 8.433374 9.386107 30 C 4.982864 7.368857 7.522585 7.048313 8.000132 31 C 8.198842 10.559418 11.183010 10.608366 11.574143 32 H 7.360151 6.791872 5.438346 4.591510 3.647646 33 H 7.421969 7.288266 2.757653 4.939307 4.599970 34 H 3.023031 2.592365 4.481788 2.430642 2.781904 35 H 6.223092 2.674102 4.491862 6.022679 6.354220 36 H 3.735023 5.607339 3.045999 3.327529 4.058108 37 H 2.446597 6.580440 8.095886 5.294296 6.157843 38 H 4.434277 8.161830 9.376236 7.229181 8.159208 39 H 6.779644 9.923234 11.079824 9.500620 10.453336 40 H 7.123280 8.915143 8.858476 9.049718 9.981888 41 H 4.918319 6.873734 6.585820 6.600806 7.521226 42 H 5.276695 6.504895 2.261498 3.352535 3.523522 43 H 4.703517 6.975529 3.834481 2.600439 2.705156 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185734 6.622384 6.151583 0.000000 10 N 15.683309 14.239285 13.681910 7.618349 0.000000 11 C 1.354596 1.321116 2.090491 7.815112 15.415075 12 C 1.322301 2.200080 1.340816 7.197105 14.605378 13 C 3.609925 2.432666 1.452858 4.910624 12.367672 14 C 4.481515 2.872432 2.438884 3.779965 11.382648 15 C 4.929220 3.741276 3.288778 3.587621 10.943396 16 C 5.553506 4.228393 4.209019 3.992873 11.062790 17 C 6.158068 5.194225 5.153926 4.760773 11.236746 18 C 6.438790 5.870774 5.529506 5.005438 11.055007 19 C 5.688281 5.371794 4.760343 4.974366 11.293939 20 C 4.773329 4.274049 3.541527 4.482602 11.393617 21 C 5.782195 4.334905 3.762778 2.408298 9.953453 22 C 7.086917 5.395308 5.048080 1.301417 8.877357 23 C 9.194630 7.255800 7.183833 2.306760 7.768979 24 C 9.303120 7.567963 7.258056 1.376907 6.866135 25 C 10.630411 8.981435 8.587107 2.459074 5.390405 26 C 11.808293 10.040076 9.744799 3.736848 4.831878 27 C 13.042196 11.342396 10.981892 4.876311 3.509263 28 C 13.216859 11.692511 11.194049 5.074426 2.595252 29 C 12.183996 10.806027 10.209682 4.228680 3.510612 30 C 10.857538 9.432647 8.869855 2.845150 4.833405 31 C 14.575516 13.098800 12.564717 6.476458 1.159756 32 H 2.150321 2.100299 3.131170 8.566752 16.166482 33 H 2.149884 3.228152 2.129233 7.344514 14.527652 34 H 5.853194 4.203172 4.460207 4.106160 11.182370 35 H 7.479657 6.953225 6.611675 5.421534 10.748805 36 H 6.033215 4.881983 4.038735 2.569381 9.724378 37 H 10.054827 8.033809 8.076884 3.349518 7.731844 38 H 11.850963 9.952674 9.787217 4.090811 5.633324 39 H 13.952029 12.179345 11.880542 5.838952 3.490690 40 H 12.500488 11.281370 10.589212 4.861725 3.493136 41 H 10.081111 8.808340 8.150732 2.477878 5.650069 42 H 3.933009 3.307388 2.068199 4.962132 12.158540 43 H 4.154894 2.792874 2.084976 5.128217 12.475182 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057803 3.615142 1.517752 0.000000 15 C 4.665115 4.126083 2.690408 1.569577 0.000000 16 C 5.054331 5.045615 3.894912 2.590703 1.480374 17 C 5.792025 5.752508 4.993725 3.828185 2.452385 18 C 6.371347 5.898908 5.311699 4.372464 2.813407 19 C 5.845633 4.983845 4.515361 3.891365 2.431947 20 C 4.893551 3.915304 3.184487 2.685755 1.470507 21 C 5.480909 4.795793 2.598838 1.469956 1.583599 22 C 6.613141 6.179073 3.885573 2.621547 2.680584 23 C 8.507391 8.409098 6.088380 4.795004 4.887525 24 C 8.799012 8.383119 6.045437 4.836617 4.720237 25 C 10.198407 9.654524 7.327709 6.190905 5.948870 26 C 11.285726 10.871164 8.492760 7.334805 7.188451 27 C 12.577084 12.064235 9.701462 8.585639 8.356045 28 C 12.885312 12.174724 9.894695 8.853113 8.478020 29 C 11.953531 11.108876 8.921402 7.939128 7.463979 30 C 10.589493 9.805581 7.594213 6.569976 6.133692 31 C 14.281631 13.511537 11.255698 10.248151 9.833354 32 H 1.080193 3.135937 4.463112 4.874482 5.434475 33 H 3.149947 1.079563 2.877022 4.063631 4.431888 34 H 5.117935 5.456190 4.160516 2.759676 2.220106 35 H 7.433636 6.950205 6.347365 5.370234 3.804048 36 H 5.954830 4.895088 2.757275 2.179012 2.211791 37 H 9.280666 9.332885 7.031753 5.736358 5.864529 38 H 11.217913 10.982651 8.579408 7.389062 7.384387 39 H 13.429652 12.999798 10.607464 9.477844 9.305281 40 H 12.378381 11.390160 9.314893 8.419286 7.845127 41 H 9.912731 9.000470 6.897934 5.947636 5.404907 42 H 4.145197 2.666202 1.086450 2.176198 2.903673 43 H 3.903792 3.175360 1.093047 2.120813 3.559834 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770733 2.379687 1.349505 0.000000 20 C 2.440750 2.731049 2.351353 1.335196 0.000000 21 C 2.639737 3.731207 4.051680 3.634803 2.644963 22 C 3.101243 4.133176 4.636609 4.574353 3.861515 23 C 4.748683 5.587731 6.304115 6.610845 6.126783 24 C 4.820617 5.534813 5.942057 6.128631 5.730803 25 C 6.057968 6.586189 6.798651 7.010558 6.774650 26 C 7.172786 7.701378 8.023818 8.331809 8.101829 27 C 8.361956 8.778725 8.965428 9.276361 9.148159 28 C 8.594922 8.893760 8.852343 9.085103 9.063474 29 C 7.698820 7.957270 7.766952 7.897496 7.906147 30 C 6.390285 6.753610 6.663990 6.770683 6.674845 31 C 9.951900 10.174534 10.047449 10.284469 10.336635 32 H 5.584060 6.248916 6.956139 6.584498 5.737133 33 H 5.523369 6.140139 6.039587 4.948759 3.931286 34 H 1.082030 2.111658 3.398284 3.852577 3.429413 35 H 3.306665 2.186946 1.088400 2.159651 3.326932 36 H 3.479175 4.384185 4.366753 3.691860 2.712019 37 H 5.576879 6.360731 7.164744 7.577313 7.136771 38 H 7.271069 7.890299 8.394322 8.754693 8.444490 39 H 9.246332 9.673017 9.930990 10.292261 10.156030 40 H 8.159598 8.315286 7.938279 7.993799 8.096946 41 H 5.799198 6.123813 5.879620 5.861474 5.785064 42 H 4.303933 5.246191 5.267681 4.263365 2.959870 43 H 4.681601 5.881403 6.294674 5.548313 4.218425 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863529 3.588525 2.540012 1.475885 0.000000 26 C 6.093397 4.721549 3.030112 2.508630 1.400382 27 C 7.278538 5.973940 4.411368 3.779826 2.421907 28 C 7.449887 6.309356 5.210816 4.270903 2.795154 29 C 6.489519 5.520477 4.950542 3.764978 2.421746 30 C 5.130017 4.135593 3.768225 2.485830 1.399849 31 C 8.828071 7.727498 6.622267 5.706386 4.230650 32 H 6.306797 7.326949 9.050532 9.462737 10.891041 33 H 5.012070 6.463529 8.798373 8.610858 9.787093 34 H 2.964112 3.082734 4.318840 4.694250 6.024128 35 H 4.879196 5.269254 6.686463 6.235603 6.900145 36 H 1.085153 2.128072 4.478494 3.909076 4.945371 37 H 4.932031 3.482942 1.080072 2.210753 2.943493 38 H 6.288639 4.841098 2.739094 2.738035 2.162194 39 H 8.220133 6.866031 5.073354 4.653928 3.404737 40 H 6.950215 6.156213 5.889924 4.632596 3.404626 41 H 4.479536 3.740983 4.033409 2.677372 2.146821 42 H 2.758501 4.154250 6.488571 6.216924 7.366919 43 H 3.075844 4.110073 6.089247 6.142220 7.426996 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412595 2.787701 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454822 3.721374 32 H 11.920411 13.238161 13.615097 12.733363 11.359467 33 H 11.057741 12.182154 12.177357 11.042194 9.794328 34 H 6.994774 8.256965 8.663595 7.911319 6.584067 35 H 8.078817 8.898858 8.693177 7.617592 6.647459 36 H 6.249346 7.317695 7.317616 6.245712 4.958552 37 H 2.924276 4.254501 5.284140 5.303615 4.303890 38 H 1.084380 2.131483 3.384946 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609835 9.729636 9.773441 8.703620 7.437234 43 H 8.496279 9.720370 9.999814 9.115095 7.800408 31 32 33 34 35 31 C 0.000000 32 H 15.024432 0.000000 33 H 13.466159 4.165298 0.000000 34 H 10.051954 5.513867 6.078178 0.000000 35 H 9.798484 7.985820 7.036763 4.190486 0.000000 36 H 8.635294 6.878203 4.878371 3.973542 5.126637 37 H 6.624226 9.745086 9.776400 5.020602 7.487389 38 H 4.583603 11.783133 11.263379 6.933092 8.520501 39 H 2.674758 14.053473 13.154437 9.060946 9.851906 40 H 2.675944 13.200026 11.229105 8.494974 7.712105 41 H 4.597454 10.727469 8.922336 6.146813 5.894512 42 H 11.080953 5.194392 2.573179 4.780664 6.249049 43 H 11.362347 4.810602 3.530627 4.759369 7.313352 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588350 2.281586 0.000000 39 H 8.308006 4.708997 2.455021 0.000000 40 H 6.575934 6.321258 4.955649 4.301348 0.000000 41 H 4.178255 4.774439 4.294951 4.954973 2.477011 42 H 2.494202 7.495645 8.824412 10.685721 8.980906 43 H 3.216653 6.968735 8.502617 10.572983 9.570407 41 42 43 41 H 0.000000 42 H 6.641619 0.000000 43 H 7.199654 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248743 0.0642518 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8912947262 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8571776374 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000011 -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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1648. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2355 1845. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3240 1117. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001577 -0.000000302 0.000000092 2 9 -0.000000222 -0.000002287 -0.000000078 3 9 -0.000001327 0.000001046 -0.000000060 4 8 0.000001297 0.000000594 0.000000155 5 1 0.000001555 0.000000565 0.000000071 6 7 0.000000189 0.000001810 -0.000000009 7 7 0.000001338 0.000001260 0.000000137 8 7 0.000000430 0.000001628 0.000000165 9 7 -0.000000032 -0.000000025 0.000000045 10 7 -0.000001461 -0.000001430 -0.000000263 11 6 0.000001062 0.000001311 0.000000204 12 6 -0.000000133 0.000002012 0.000000165 13 6 0.000000278 0.000001717 0.000000102 14 6 0.000000501 0.000000952 0.000000048 15 6 -0.000000256 0.000000005 -0.000000179 16 6 0.000000079 -0.000000737 -0.000000075 17 6 -0.000000353 -0.000001341 -0.000000078 18 6 -0.000001509 -0.000001444 -0.000000045 19 6 -0.000001728 -0.000000187 -0.000000079 20 6 -0.000001042 0.000000029 -0.000000103 21 6 0.000000070 0.000000513 0.000000064 22 6 0.000000507 0.000000111 0.000000004 23 6 0.000001339 -0.000000640 0.000000062 24 6 0.000000471 -0.000000394 0.000000042 25 6 0.000000095 -0.000000640 -0.000000013 26 6 0.000000650 -0.000000936 -0.000000097 27 6 0.000000184 -0.000001329 -0.000000080 28 6 -0.000000693 -0.000001098 -0.000000234 29 6 -0.000001180 -0.000000620 -0.000000272 30 6 -0.000000836 -0.000000629 -0.000000126 31 6 -0.000001246 -0.000001074 0.000000272 32 1 0.000001519 0.000001067 0.000000145 33 1 -0.000000684 0.000002392 0.000000074 34 1 0.000000794 -0.000000959 -0.000000030 35 1 -0.000001779 -0.000001838 -0.000000185 36 1 -0.000000500 0.000001061 0.000000027 37 1 0.000001821 -0.000001019 0.000000067 38 1 0.000001302 -0.000001038 0.000000048 39 1 0.000000571 -0.000001401 0.000000012 40 1 -0.000001961 -0.000000600 -0.000000135 41 1 -0.000001234 -0.000000284 -0.000000080 42 1 -0.000000315 0.000001984 0.000000068 43 1 0.000000862 0.000002192 0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002392 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 0.000000352 RMS 0.000000070 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= -2.68D-11 DEPred=-1.30D-11 R= 2.06D+00 Trust test= 2.06D+00 RLast= 7.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-1.22136750D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99651201D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005882 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 0.00000 -0.00000 -0.00000 3.29316 R2 3.24035 0.00000 0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 0.00000 0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 -0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 0.00000 0.00000 0.00000 0.00000 2.55982 R8 2.49879 0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 -0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 -0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R14 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 -0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 -0.00000 0.00000 0.00000 0.00000 2.04127 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 -0.00000 0.00000 0.00000 0.00000 2.86814 R19 2.05309 -0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R21 2.96607 0.00000 0.00000 -0.00001 -0.00001 2.96606 R22 2.77781 0.00000 0.00000 0.00000 0.00000 2.77781 R23 2.79750 -0.00000 0.00000 0.00000 0.00000 2.79750 R24 2.77886 -0.00000 0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 -0.00000 0.00000 0.00000 0.00000 2.99257 R26 2.54414 -0.00000 0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 -0.00000 0.00000 0.00000 0.00000 2.04474 R28 2.73954 -0.00000 0.00000 0.00000 0.00000 2.73954 R29 2.55019 -0.00000 0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 0.00000 0.00000 -0.00000 -0.00000 2.52315 R32 2.79137 -0.00000 0.00000 -0.00000 -0.00000 2.79136 R33 2.05064 0.00000 0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 0.00000 0.00000 -0.00000 -0.00000 2.58389 R35 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R36 2.78902 -0.00000 0.00000 -0.00000 -0.00000 2.78902 R37 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R38 2.64533 -0.00000 0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 R41 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R42 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R43 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R44 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R47 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.55370 -0.00000 0.00000 0.00000 0.00000 1.55370 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86580 A3 1.79392 -0.00000 0.00000 -0.00000 -0.00000 1.79392 A4 1.79324 0.00000 0.00000 -0.00000 -0.00000 1.79324 A5 1.90961 0.00000 0.00000 -0.00000 -0.00000 1.90961 A6 2.09550 -0.00000 0.00000 -0.00000 -0.00000 2.09550 A7 2.27783 0.00000 0.00000 0.00000 0.00000 2.27783 A8 1.94999 0.00000 0.00000 -0.00000 -0.00000 1.94999 A9 2.00108 0.00000 0.00000 0.00000 0.00000 2.00108 A10 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A11 2.12379 -0.00000 0.00000 -0.00000 -0.00000 2.12379 A12 1.92690 -0.00000 0.00000 -0.00000 -0.00000 1.92690 A13 2.21214 0.00000 0.00000 -0.00000 -0.00000 2.21214 A14 2.14415 0.00000 0.00000 0.00000 0.00000 2.14415 A15 1.92600 0.00000 0.00000 0.00000 0.00000 1.92601 A16 1.88853 0.00000 0.00000 -0.00000 -0.00000 1.88853 A17 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A18 1.96016 -0.00000 0.00000 -0.00000 -0.00000 1.96016 A19 1.87680 0.00000 0.00000 0.00000 0.00000 1.87680 A20 1.90688 -0.00000 0.00000 -0.00000 -0.00000 1.90688 A21 1.97487 0.00000 0.00000 0.00000 0.00000 1.97487 A22 2.00859 0.00000 0.00000 0.00000 0.00000 2.00860 A23 2.00633 -0.00000 0.00000 -0.00000 -0.00000 2.00633 A24 2.11608 -0.00000 0.00000 -0.00000 -0.00000 2.11608 A25 2.10962 -0.00000 0.00000 -0.00001 -0.00001 2.10962 A26 2.02926 0.00000 0.00000 0.00001 0.00001 2.02926 A27 2.16578 -0.00000 0.00000 0.00001 0.00001 2.16578 A28 1.94794 0.00000 0.00000 -0.00000 -0.00000 1.94794 A29 2.07592 0.00000 0.00000 -0.00001 -0.00001 2.07591 A30 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A31 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A32 2.08174 0.00000 0.00000 -0.00000 -0.00000 2.08174 A33 2.10196 0.00000 0.00000 0.00000 0.00000 2.10196 A34 2.10946 -0.00000 0.00000 0.00000 0.00000 2.10946 A35 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A36 2.08154 0.00000 0.00000 -0.00000 -0.00000 2.08154 A37 2.03166 0.00000 0.00000 -0.00000 -0.00000 2.03166 A38 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 A39 2.17064 -0.00000 0.00000 0.00000 0.00000 2.17064 A40 2.13431 -0.00000 0.00000 0.00000 0.00000 2.13431 A41 2.06297 0.00000 0.00000 0.00000 0.00000 2.06298 A42 2.11820 -0.00000 0.00000 0.00000 0.00000 2.11820 A43 2.09611 0.00000 0.00000 -0.00000 -0.00000 2.09610 A44 2.19267 0.00000 0.00000 0.00000 0.00000 2.19267 A45 2.02851 -0.00000 0.00000 0.00000 0.00000 2.02851 A46 2.13351 0.00000 0.00000 -0.00000 -0.00000 2.13351 A47 1.92954 -0.00000 0.00000 -0.00000 -0.00000 1.92954 A48 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A49 1.99225 -0.00000 0.00000 -0.00000 -0.00000 1.99225 A50 2.19586 0.00000 0.00000 -0.00000 -0.00000 2.19586 A51 2.09498 -0.00000 0.00000 0.00000 0.00000 2.09498 A52 1.93209 0.00000 0.00000 0.00000 0.00000 1.93209 A53 2.10284 -0.00000 0.00000 0.00000 0.00000 2.10284 A54 2.24820 0.00000 0.00000 -0.00000 -0.00000 2.24820 A55 1.99670 -0.00000 0.00000 0.00000 0.00000 1.99670 A56 2.07765 -0.00000 0.00000 0.00000 0.00000 2.07765 A57 2.20879 0.00000 0.00000 -0.00000 -0.00000 2.20879 A58 2.11891 0.00000 0.00000 -0.00000 -0.00000 2.11891 A59 2.08757 -0.00000 0.00000 -0.00000 -0.00000 2.08757 A60 2.07671 0.00000 0.00000 0.00000 0.00000 2.07671 A61 2.10775 0.00000 0.00000 0.00000 0.00000 2.10775 A62 2.10186 0.00000 0.00000 -0.00000 -0.00000 2.10186 A63 2.07350 -0.00000 0.00000 0.00000 0.00000 2.07350 A64 2.08904 -0.00000 0.00000 -0.00000 -0.00000 2.08904 A65 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A66 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A67 2.09603 -0.00000 0.00000 -0.00000 -0.00000 2.09603 A68 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A69 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A70 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A71 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A72 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A73 2.10749 0.00000 0.00000 0.00000 0.00000 2.10749 A74 2.07889 -0.00000 0.00000 0.00000 0.00000 2.07889 A75 2.09681 -0.00000 0.00000 -0.00000 -0.00000 2.09681 A76 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 A77 3.14162 -0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00773 0.00000 0.00000 0.00000 0.00000 0.00774 D2 3.13444 0.00000 0.00000 0.00000 0.00000 3.13444 D3 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D4 3.12197 -0.00000 0.00000 -0.00000 -0.00000 3.12197 D5 -0.84940 0.00000 0.00000 0.00003 0.00003 -0.84936 D6 1.68805 0.00000 0.00000 0.00004 0.00004 1.68809 D7 2.91111 -0.00000 0.00000 0.00004 0.00004 2.91115 D8 -0.00816 0.00000 0.00000 0.00000 0.00000 -0.00816 D9 3.13412 0.00000 0.00000 0.00000 0.00000 3.13412 D10 0.00732 -0.00000 0.00000 0.00000 0.00000 0.00732 D11 -3.13052 0.00000 0.00000 -0.00000 -0.00000 -3.13052 D12 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 D13 3.11970 0.00000 0.00000 -0.00000 -0.00000 3.11970 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13673 -0.00000 0.00000 -0.00000 -0.00000 -3.13673 D16 -0.00450 0.00000 0.00000 -0.00000 -0.00000 -0.00450 D17 3.13351 -0.00000 0.00000 0.00000 0.00000 3.13351 D18 -3.12184 0.00000 0.00000 0.00000 0.00000 -3.12184 D19 0.01617 -0.00000 0.00000 0.00000 0.00000 0.01617 D20 -0.84256 -0.00000 0.00000 -0.00003 -0.00003 -0.84260 D21 -2.99358 -0.00000 0.00000 -0.00003 -0.00003 -2.99361 D22 1.21626 -0.00000 0.00000 -0.00003 -0.00003 1.21623 D23 2.27259 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2.44942 0.00000 0.00000 0.00002 0.00002 2.44945 D42 -0.10031 -0.00000 0.00000 -0.00000 -0.00000 -0.10032 D43 0.07801 -0.00000 0.00000 -0.00001 -0.00001 0.07799 D44 2.67106 0.00000 0.00000 -0.00000 -0.00000 2.67106 D45 -2.39295 -0.00000 0.00000 -0.00001 -0.00001 -2.39296 D46 0.20010 -0.00000 0.00000 0.00000 0.00000 0.20011 D47 -2.89968 -0.00000 0.00000 -0.00005 -0.00005 -2.89972 D48 0.25884 -0.00000 0.00000 -0.00004 -0.00004 0.25880 D49 -0.27817 -0.00000 0.00000 -0.00002 -0.00002 -0.27819 D50 2.88034 0.00000 0.00000 -0.00002 -0.00002 2.88033 D51 2.27673 -0.00000 0.00000 -0.00005 -0.00005 2.27669 D52 -0.84793 -0.00000 0.00000 -0.00004 -0.00004 -0.84797 D53 0.06501 0.00000 0.00000 0.00005 0.00005 0.06506 D54 3.09160 0.00000 0.00000 0.00005 0.00005 3.09164 D55 -2.50839 -0.00000 0.00000 0.00002 0.00002 -2.50837 D56 0.51819 0.00000 0.00000 0.00002 0.00002 0.51822 D57 1.22659 0.00000 0.00000 0.00005 0.00005 1.22664 D58 -2.03001 0.00000 0.00000 0.00005 0.00005 -2.02996 D59 -0.22249 0.00000 0.00000 0.00002 0.00002 -0.22248 D60 -2.56454 0.00000 0.00000 0.00002 0.00002 -2.56452 D61 2.28300 -0.00000 0.00000 -0.00001 -0.00001 2.28299 D62 -0.05905 0.00000 0.00000 -0.00001 -0.00001 -0.05906 D63 3.13256 0.00000 0.00000 0.00001 0.00001 3.13257 D64 -0.20337 0.00000 0.00000 0.00001 0.00001 -0.20336 D65 -0.02615 0.00000 0.00000 0.00000 0.00000 -0.02615 D66 2.92110 -0.00000 0.00000 0.00000 0.00000 2.92110 D67 -2.83580 -0.00000 0.00000 0.00001 0.00001 -2.83579 D68 0.48865 -0.00000 0.00000 0.00000 0.00000 0.48866 D69 0.49639 0.00000 0.00000 0.00000 0.00000 0.49639 D70 -2.46235 0.00000 0.00000 0.00000 0.00000 -2.46234 D71 -0.26150 -0.00000 0.00000 -0.00000 -0.00000 -0.26150 D72 2.68490 -0.00000 0.00000 -0.00000 -0.00000 2.68490 D73 2.76703 0.00000 0.00000 -0.00001 -0.00001 2.76701 D74 -0.25585 -0.00000 0.00000 -0.00001 -0.00001 -0.25586 D75 -0.07129 0.00000 0.00000 0.00004 0.00004 -0.07125 D76 3.05461 0.00000 0.00000 0.00004 0.00004 3.05465 D77 1.26038 0.00000 0.00000 0.00003 0.00003 1.26041 D78 -1.89691 0.00000 0.00000 0.00003 0.00003 -1.89687 D79 -2.68654 0.00000 0.00000 0.00002 0.00002 -2.68651 D80 0.43936 0.00000 0.00000 0.00003 0.00003 0.43938 D81 0.00837 -0.00000 0.00000 -0.00000 -0.00000 0.00837 D82 3.13965 -0.00000 0.00000 -0.00001 -0.00001 3.13965 D83 -3.12118 0.00000 0.00000 0.00000 0.00000 -3.12118 D84 0.01011 -0.00000 0.00000 -0.00000 -0.00000 0.01010 D85 -2.95284 -0.00000 0.00000 0.00001 0.00001 -2.95283 D86 0.18927 0.00000 0.00000 0.00001 0.00001 0.18928 D87 0.19949 0.00000 0.00000 0.00001 0.00001 0.19950 D88 -2.94158 0.00000 0.00000 0.00001 0.00001 -2.94157 D89 -3.13220 0.00000 0.00000 0.00000 0.00000 -3.13219 D90 0.02199 0.00000 0.00000 0.00000 0.00000 0.02199 D91 0.00888 0.00000 0.00000 0.00000 0.00000 0.00888 D92 -3.12012 -0.00000 0.00000 0.00000 0.00000 -3.12012 D93 3.13416 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D94 -0.00643 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D95 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D96 3.13567 0.00000 0.00000 0.00000 0.00000 3.13567 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D99 3.12443 0.00000 0.00000 0.00000 0.00000 3.12443 D100 -0.01088 0.00000 0.00000 -0.00000 -0.00000 -0.01088 D101 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13395 0.00000 0.00000 -0.00000 -0.00000 3.13395 D104 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14145 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D110 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000406 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-6.307550D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695303 5.257316 7.294682 2 9 0 -1.100837 8.022709 3.891099 3 9 0 3.912771 9.708394 3.997450 4 8 0 3.114902 5.640137 4.848015 5 1 0 3.295289 5.419598 3.912542 6 7 0 5.250482 7.453907 0.932532 7 7 0 4.383889 6.031016 2.448326 8 7 0 4.972037 7.081491 3.069405 9 7 0 2.056597 7.510309 8.469255 10 7 0 -0.504625 9.396278 15.391864 11 6 0 4.574735 6.304149 1.169919 12 6 0 5.477632 7.916549 2.150253 13 6 0 4.954540 7.172639 4.519294 14 6 0 3.552134 6.930099 5.046554 15 6 0 2.440558 8.033174 4.940783 16 6 0 1.079868 7.561391 4.598067 17 6 0 0.133628 8.438846 4.214358 18 6 0 0.374068 9.858640 4.381740 19 6 0 1.662501 10.257991 4.341481 20 6 0 2.679075 9.399460 4.452148 21 6 0 3.098862 7.552772 6.298591 22 6 0 2.318462 6.883476 7.359213 23 6 0 1.041589 5.476939 8.864611 24 6 0 1.332577 6.725911 9.338960 25 6 0 0.939176 7.282747 10.647931 26 6 0 0.403063 6.470687 11.655010 27 6 0 0.027897 7.009345 12.875138 28 6 0 0.191207 8.379805 13.107584 29 6 0 0.732420 9.200518 12.112260 30 6 0 1.102074 8.651019 10.894651 31 6 0 -0.193623 8.942248 14.370998 32 1 0 4.213632 5.649913 0.389921 33 1 0 5.989062 8.831517 2.408570 34 1 0 0.850599 6.506708 4.674688 35 1 0 -0.454814 10.488604 4.699094 36 1 0 3.738306 8.328396 6.707339 37 1 0 0.478300 4.686882 9.339027 38 1 0 0.285197 5.404494 11.496201 39 1 0 -0.385016 6.373626 13.649971 40 1 0 0.859504 10.261555 12.294696 41 1 0 1.521785 9.280146 10.118965 42 1 0 5.338634 8.148616 4.802695 43 1 0 5.601561 6.395977 4.935119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200979 0.000000 3 F 5.966658 5.290474 0.000000 4 O 2.854468 4.936070 4.232112 0.000000 5 H 3.745018 5.109068 4.333851 0.977900 0.000000 6 N 7.611916 7.029645 4.033101 4.814715 4.103858 7 N 5.595916 6.010878 4.018064 2.742558 1.924269 8 N 5.649563 6.200070 2.980592 2.947865 2.506841 9 N 2.566346 5.584931 5.317330 4.210810 5.164210 10 N 9.356017 11.597834 12.224708 11.763601 12.729029 11 C 6.848336 6.524599 4.474596 4.012533 3.152997 12 C 6.916841 6.805739 3.011916 4.247643 3.755403 13 C 4.689762 6.146937 2.790637 2.416793 2.488858 14 C 3.361563 4.917216 2.991588 1.376442 1.906192 15 C 3.715055 3.693701 2.421498 2.487965 2.935749 16 C 3.599896 2.338396 3.604955 2.809813 3.156788 17 C 4.695674 1.342226 3.992584 4.137908 4.382129 18 C 5.603845 2.405559 3.562678 5.052262 5.334676 19 C 5.807687 3.582648 2.341822 4.867301 5.124454 20 C 5.119098 4.061767 1.350629 3.805149 4.063274 21 C 2.869023 4.863572 3.256440 2.400541 3.206594 22 C 1.742666 5.001727 4.671557 2.913129 3.869970 23 C 1.714717 5.983874 7.059614 4.523085 5.441088 24 C 2.543111 6.105930 6.639604 4.952188 5.916478 25 C 3.989784 7.096758 7.678212 6.408663 7.374826 26 C 4.706869 8.059082 9.024358 7.374216 8.331601 27 C 6.082051 9.111197 10.059348 8.708561 9.671157 28 C 6.767723 9.313457 9.930243 9.180100 10.146277 29 C 6.299607 8.505031 8.730563 8.433373 9.386109 30 C 4.982863 7.368673 7.522596 7.048311 8.000133 31 C 8.198842 10.559208 11.183021 10.608368 11.574147 32 H 7.360152 6.792054 5.438387 4.591504 3.647637 33 H 7.421952 7.288260 2.757613 4.939291 4.599950 34 H 3.023058 2.592368 4.481779 2.430649 2.781939 35 H 6.223058 2.674105 4.491863 6.022680 6.354271 36 H 3.735019 5.607313 3.046036 3.327530 4.058111 37 H 2.446597 6.580375 8.095902 5.294294 6.157844 38 H 4.434278 8.161722 9.376253 7.229186 8.159214 39 H 6.779645 9.923077 11.079839 9.500624 10.453342 40 H 7.123279 8.914920 8.858483 9.049717 9.981889 41 H 4.918317 6.873544 6.585830 6.600802 7.521225 42 H 5.276691 6.504894 2.261506 3.352537 3.523517 43 H 4.703503 6.975555 3.834493 2.600453 2.705156 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354679 0.000000 9 N 8.185736 6.622400 6.151589 0.000000 10 N 15.683315 14.239303 13.681925 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815123 15.415086 12 C 1.322301 2.200081 1.340816 7.197103 14.605385 13 C 3.609925 2.432664 1.452857 4.910629 12.367693 14 C 4.481511 2.872448 2.438886 3.779967 11.382652 15 C 4.929229 3.741324 3.288790 3.587607 10.943366 16 C 5.553532 4.228473 4.209048 3.992831 11.062707 17 C 6.158140 5.194346 5.153982 4.760686 11.236578 18 C 6.438881 5.870899 5.529566 5.005331 11.054805 19 C 5.688359 5.371899 4.760395 4.974293 11.293802 20 C 4.773364 4.274120 3.541558 4.482579 11.393566 21 C 5.782199 4.334925 3.762782 2.408298 9.953455 22 C 7.086915 5.395321 5.048082 1.301417 8.877358 23 C 9.194621 7.255803 7.183831 2.306760 7.768979 24 C 9.303117 7.567973 7.258060 1.376907 6.866136 25 C 10.630411 8.981447 8.587114 2.459074 5.390406 26 C 11.808291 10.040086 9.744805 3.736848 4.831879 27 C 13.042196 11.342408 10.981901 4.876310 3.509264 28 C 13.216862 11.692526 11.194061 5.074426 2.595253 29 C 12.184000 10.806044 10.209695 4.228681 3.510613 30 C 10.857541 9.432663 8.869866 2.845151 4.833406 31 C 14.575521 13.098817 12.564732 6.476459 1.159755 32 H 2.150321 2.100299 3.131170 8.566767 16.166493 33 H 2.149884 3.228152 2.129233 7.344505 14.527658 34 H 5.853195 4.203226 4.460220 4.106140 11.182313 35 H 7.479758 6.953351 6.611733 5.421396 10.748534 36 H 6.033225 4.882000 4.038741 2.569388 9.724392 37 H 10.054816 8.033809 8.076880 3.349518 7.731843 38 H 11.850960 9.952680 9.787220 4.090809 5.633325 39 H 13.952029 12.179356 11.880551 5.838951 3.490691 40 H 12.500494 11.281389 10.589227 4.861727 3.493137 41 H 10.081115 8.808359 8.150744 2.477880 5.650070 42 H 3.933009 3.307389 2.068199 4.962142 12.158570 43 H 4.154898 2.792859 2.084974 5.128218 12.475209 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480925 2.537594 0.000000 14 C 4.057811 3.615133 1.517752 0.000000 15 C 4.665153 4.126073 2.690404 1.569573 0.000000 16 C 5.054399 5.045618 3.894921 2.590707 1.480375 17 C 5.792148 5.752540 4.993742 3.828191 2.452385 18 C 6.371484 5.898951 5.311708 4.372462 2.813403 19 C 5.845749 4.983880 4.515366 3.891363 2.431944 20 C 4.893619 3.915313 3.184490 2.685757 1.470507 21 C 5.480924 4.795789 2.598834 1.469956 1.583601 22 C 6.613150 6.179067 3.885571 2.621548 2.680582 23 C 8.507390 8.409089 6.088379 4.795004 4.887523 24 C 8.799017 8.383115 6.045441 4.836618 4.720225 25 C 10.198414 9.654524 7.327719 6.190907 5.948851 26 C 11.285731 10.871163 8.492769 7.334807 7.188436 27 C 12.577090 12.064237 9.701475 8.585643 8.356026 28 C 12.885321 12.174728 9.894711 8.853117 8.477993 29 C 11.953542 11.108880 8.921419 7.939130 7.463948 30 C 10.589504 9.805583 7.594227 6.569977 6.133663 31 C 14.281642 13.511544 11.255717 10.248156 9.833326 32 H 1.080193 3.135937 4.463111 4.874494 5.434525 33 H 3.149947 1.079563 2.877024 4.063615 4.431854 34 H 5.117971 5.456176 4.160522 2.759680 2.220107 35 H 7.433781 6.950250 6.347366 5.370224 3.804041 36 H 5.954848 4.895091 2.757270 2.179014 2.211793 37 H 9.280661 9.332875 7.031752 5.736358 5.864527 38 H 11.217915 10.982648 8.579413 7.389065 7.384378 39 H 13.429656 12.999800 10.607476 9.477848 9.305264 40 H 12.378395 11.390167 9.314912 8.419288 7.845091 41 H 9.912743 9.000472 6.897949 5.947637 5.404873 42 H 4.145198 2.666201 1.086451 2.176197 2.903659 43 H 3.903784 3.175370 1.093047 2.120815 3.559829 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770731 2.379685 1.349504 0.000000 20 C 2.440748 2.731048 2.351353 1.335195 0.000000 21 C 2.639733 3.731188 4.051647 3.634780 2.644962 22 C 3.101227 4.133133 4.636552 4.574314 3.861508 23 C 4.748663 5.587677 6.304048 6.610802 6.126774 24 C 4.820576 5.534724 5.941949 6.128559 5.730781 25 C 6.057911 6.586070 6.798509 7.010463 6.774618 26 C 7.172736 7.701269 8.023686 8.331721 8.101800 27 C 8.361896 8.778597 8.965274 9.276257 9.148123 28 C 8.594847 8.893608 8.852160 9.084979 9.063429 29 C 7.698737 7.957107 7.766755 7.897361 7.906096 30 C 6.390208 6.753460 6.663810 6.770560 6.674799 31 C 9.951820 10.174372 10.047255 10.284338 10.336587 32 H 5.584148 6.249072 6.956310 6.584640 5.737217 33 H 5.523341 6.140128 6.039580 4.948747 3.931257 34 H 1.082030 2.111659 3.398285 3.852575 3.429411 35 H 3.306665 2.186948 1.088400 2.159651 3.326932 36 H 3.479169 4.384160 4.366710 3.691828 2.712017 37 H 5.576862 6.360681 7.164680 7.577273 7.136763 38 H 7.271035 7.890215 8.394216 8.754623 8.444470 39 H 9.246277 9.672896 9.930843 10.292163 10.155997 40 H 8.159506 8.315108 7.938064 7.993650 8.096888 41 H 5.799114 6.123655 5.879427 5.861340 5.785012 42 H 4.303927 5.246185 5.267665 4.263348 2.959856 43 H 4.681612 5.881420 6.294676 5.548311 4.218423 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540012 1.475884 0.000000 26 C 6.093396 4.721549 3.030112 2.508630 1.400381 27 C 7.278539 5.973940 4.411368 3.779826 2.421907 28 C 7.449888 6.309357 5.210816 4.270903 2.795154 29 C 6.489520 5.520477 4.950540 3.764978 2.421746 30 C 5.130018 4.135594 3.768223 2.485830 1.399849 31 C 8.828073 7.727499 6.622267 5.706386 4.230651 32 H 6.306818 7.326962 9.050533 9.462745 10.891050 33 H 5.012055 6.463516 8.798360 8.610849 9.787088 34 H 2.964118 3.082734 4.318838 4.694229 6.024094 35 H 4.879150 5.269178 6.686369 6.235461 6.899955 36 H 1.085153 2.128073 4.478494 3.909082 4.945379 37 H 4.932031 3.482942 1.080072 2.210753 2.943493 38 H 6.288638 4.841097 2.739095 2.738035 2.162194 39 H 8.220134 6.866031 5.073354 4.653929 3.404737 40 H 6.950216 6.156214 5.889922 4.632596 3.404626 41 H 4.479537 3.740983 4.033407 2.677372 2.146821 42 H 2.758498 4.154251 6.488575 6.216935 7.366935 43 H 3.075830 4.110064 6.089243 6.142223 7.427006 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720382 2.454135 1.435497 2.454823 3.721375 32 H 11.920417 13.238168 13.615108 12.733376 11.359480 33 H 11.057737 12.182153 12.177358 11.042194 9.794325 34 H 6.994747 8.256929 8.663546 7.911262 6.584015 35 H 8.078637 8.898649 8.692932 7.617330 6.647221 36 H 6.249351 7.317703 7.317628 6.245728 4.958567 37 H 2.924277 4.254501 5.284139 5.303613 4.303887 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406544 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147741 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609851 9.729656 9.773465 8.703645 7.437256 43 H 8.496288 9.720384 9.999835 9.115116 7.800425 31 32 33 34 35 31 C 0.000000 32 H 15.024443 0.000000 33 H 13.466163 4.165298 0.000000 34 H 10.051900 5.513920 6.078143 0.000000 35 H 9.798222 7.986006 7.036758 4.190488 0.000000 36 H 8.635308 6.878225 4.878365 3.973547 5.126578 37 H 6.624225 9.745082 9.776386 5.020601 7.487300 38 H 4.583604 11.783135 11.263374 6.933080 8.520355 39 H 2.674758 14.053479 13.154436 9.060915 9.851706 40 H 2.675945 13.200041 11.229107 8.494909 7.711818 41 H 4.597454 10.727485 8.922332 6.146755 5.894261 42 H 11.080981 5.194394 2.573178 4.780659 6.249025 43 H 11.362371 4.810590 3.530646 4.759383 7.313342 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588350 2.281590 0.000000 39 H 8.308012 4.708998 2.455021 0.000000 40 H 6.575953 6.321256 4.955649 4.301348 0.000000 41 H 4.178275 4.774436 4.294951 4.954973 2.477011 42 H 2.494201 7.495649 8.824423 10.685741 8.980935 43 H 3.216633 6.968732 8.502621 10.572997 9.570432 41 42 43 41 H 0.000000 42 H 6.641642 0.000000 43 H 7.199671 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248753 0.0642522 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8921559641 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8580388712 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000006 0.000006 -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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2337. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2032 757. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2925. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2553 1770. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001481 -0.000000310 0.000000037 2 9 -0.000000216 -0.000002272 -0.000000202 3 9 -0.000001347 0.000000966 -0.000000025 4 8 0.000001498 0.000000453 0.000000045 5 1 0.000001447 0.000000701 0.000000178 6 7 0.000000365 0.000001692 0.000000162 7 7 0.000001043 0.000001410 0.000000179 8 7 0.000000383 0.000001646 0.000000077 9 7 -0.000000059 0.000000038 -0.000000116 10 7 -0.000001502 -0.000001375 -0.000000074 11 6 0.000000953 0.000001404 -0.000000025 12 6 0.000000042 0.000001955 0.000000099 13 6 0.000000494 0.000001763 0.000000104 14 6 0.000000516 0.000000900 0.000000129 15 6 -0.000000227 0.000000064 0.000000209 16 6 0.000000162 -0.000000912 -0.000000040 17 6 -0.000000538 -0.000001557 -0.000000037 18 6 -0.000001422 -0.000001135 -0.000000316 19 6 -0.000001712 -0.000000679 -0.000000232 20 6 -0.000000933 0.000000465 0.000000130 21 6 0.000000028 0.000000727 -0.000000135 22 6 0.000000305 0.000000134 0.000000161 23 6 0.000001311 -0.000000678 0.000000060 24 6 0.000000575 -0.000000474 0.000000003 25 6 0.000000054 -0.000000693 -0.000000040 26 6 0.000000520 -0.000000978 0.000000115 27 6 0.000000185 -0.000001052 -0.000000063 28 6 -0.000000765 -0.000000943 0.000000048 29 6 -0.000001274 -0.000000833 0.000000004 30 6 -0.000000829 -0.000000385 0.000000003 31 6 -0.000000971 -0.000001409 -0.000000561 32 1 0.000001452 0.000001090 0.000000149 33 1 -0.000000666 0.000002283 0.000000056 34 1 0.000000769 -0.000000913 0.000000082 35 1 -0.000001886 -0.000001822 -0.000000222 36 1 -0.000000414 0.000000937 0.000000019 37 1 0.000001857 -0.000001004 0.000000078 38 1 0.000001302 -0.000001052 0.000000029 39 1 0.000000604 -0.000001393 -0.000000066 40 1 -0.000001919 -0.000000662 -0.000000173 41 1 -0.000001198 -0.000000297 -0.000000088 42 1 -0.000000270 0.000002007 0.000000096 43 1 0.000000801 0.000002191 0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002283 RMS 0.000000918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000389 RMS 0.000000083 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= 6.14D-11 DEPred=-6.31D-11 R=-9.73D-01 Trust test=-9.73D-01 RLast= 2.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-1.47572889D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47213 0.52787 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002527 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24034 -0.00000 0.00000 0.00000 0.00000 3.24035 R3 2.53644 0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 -0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 -0.00000 -0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 -0.00000 -0.00000 0.00000 -0.00000 2.60110 R7 2.55982 -0.00000 -0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 0.00000 -0.00000 0.00000 0.00000 2.49879 R9 2.55997 -0.00000 -0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 0.00000 -0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 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0.00000 2.52315 R32 2.79136 0.00000 0.00000 0.00000 0.00000 2.79137 R33 2.05064 -0.00000 0.00000 0.00000 0.00000 2.05064 R34 2.58389 0.00000 0.00000 -0.00000 0.00000 2.58389 R35 2.04104 -0.00000 -0.00000 0.00000 -0.00000 2.04104 R36 2.78902 0.00000 0.00000 -0.00000 0.00000 2.78902 R37 2.64634 0.00000 0.00000 -0.00000 0.00000 2.64634 R38 2.64533 0.00000 0.00000 0.00000 0.00000 2.64533 R39 2.61822 -0.00000 -0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 0.00000 -0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 -0.00000 -0.00000 0.00000 -0.00000 2.64485 R42 2.04842 -0.00000 -0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 -0.00000 -0.00000 0.00000 -0.00000 2.64369 R44 2.71270 -0.00000 -0.00000 -0.00000 -0.00000 2.71270 R45 2.61928 -0.00000 -0.00000 -0.00000 -0.00000 2.61928 R46 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 -0.00000 -0.00000 -0.00000 -0.00000 2.04723 A1 1.55370 -0.00000 -0.00000 -0.00000 -0.00000 1.55370 A2 1.86580 -0.00000 -0.00000 0.00000 -0.00000 1.86580 A3 1.79392 0.00000 0.00000 0.00000 0.00000 1.79392 A4 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A5 1.90961 -0.00000 0.00000 -0.00000 -0.00000 1.90961 A6 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A7 2.27783 -0.00000 -0.00000 -0.00000 -0.00000 2.27783 A8 1.94999 -0.00000 0.00000 -0.00000 -0.00000 1.94999 A9 2.00108 -0.00000 -0.00000 -0.00000 -0.00000 2.00108 A10 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A11 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A12 1.92690 0.00000 0.00000 -0.00000 0.00000 1.92690 A13 2.21214 -0.00000 0.00000 0.00000 0.00000 2.21214 A14 2.14415 -0.00000 -0.00000 -0.00000 -0.00000 2.14415 A15 1.92601 -0.00000 -0.00000 -0.00000 -0.00000 1.92601 A16 1.88853 -0.00000 0.00000 0.00000 0.00000 1.88853 A17 1.90492 0.00000 0.00000 -0.00000 0.00000 1.90492 A18 1.96016 0.00000 0.00000 0.00000 0.00000 1.96016 A19 1.87680 -0.00000 -0.00000 -0.00000 -0.00000 1.87680 A20 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A21 1.97487 -0.00000 -0.00000 -0.00000 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0.00888 0.00000 -0.00000 0.00000 -0.00000 0.00888 D92 -3.12012 0.00000 -0.00000 0.00000 0.00000 -3.12012 D93 3.13415 0.00000 0.00000 -0.00000 0.00000 3.13415 D94 -0.00644 0.00000 0.00000 -0.00000 0.00000 -0.00644 D95 -0.00693 0.00000 0.00000 -0.00000 0.00000 -0.00693 D96 3.13567 -0.00000 -0.00000 -0.00000 -0.00000 3.13567 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D99 3.12443 -0.00000 -0.00000 -0.00000 -0.00000 3.12443 D100 -0.01088 -0.00000 0.00000 -0.00000 0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 -0.00000 0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 -0.00000 0.00000 -3.13954 D103 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D104 -0.00421 -0.00000 0.00000 -0.00000 0.00000 -0.00421 D105 0.00330 0.00000 -0.00000 0.00000 -0.00000 0.00330 D106 -3.14002 0.00000 -0.00000 0.00000 0.00000 -3.14002 D107 3.14146 -0.00000 -0.00000 0.00000 -0.00000 3.14146 D108 -0.00186 0.00000 -0.00000 0.00000 -0.00000 -0.00186 D109 0.00091 -0.00000 -0.00000 -0.00000 -0.00000 0.00091 D110 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D111 -3.13895 -0.00000 -0.00000 0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 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 0.000025 0.000004 NO Predicted change in Energy=-5.463092D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695289 5.257321 7.294685 2 9 0 -1.100822 8.022678 3.891036 3 9 0 3.912780 9.708390 3.997471 4 8 0 3.114903 5.640135 4.848025 5 1 0 3.295278 5.419603 3.912548 6 7 0 5.250490 7.453925 0.932544 7 7 0 4.383861 6.031044 2.448326 8 7 0 4.972033 7.081500 3.069414 9 7 0 2.056589 7.510312 8.469260 10 7 0 -0.504598 9.396271 15.391884 11 6 0 4.574715 6.304182 1.169922 12 6 0 5.477650 7.916552 2.150269 13 6 0 4.954539 7.172638 4.519304 14 6 0 3.552132 6.930099 5.046563 15 6 0 2.440553 8.033172 4.940785 16 6 0 1.079871 7.561380 4.598056 17 6 0 0.133634 8.438825 4.214312 18 6 0 0.374066 9.858622 4.381673 19 6 0 1.662498 10.257979 4.341436 20 6 0 2.679073 9.399454 4.452141 21 6 0 3.098853 7.552775 6.298595 22 6 0 2.318451 6.883479 7.359217 23 6 0 1.041578 5.476944 8.864616 24 6 0 1.332570 6.725914 9.338966 25 6 0 0.939174 7.282748 10.647939 26 6 0 0.403058 6.470688 11.655017 27 6 0 0.027900 7.009345 12.875148 28 6 0 0.191220 8.379803 13.107598 29 6 0 0.732436 9.200515 12.112276 30 6 0 1.102083 8.651019 10.894664 31 6 0 -0.193602 8.942243 14.371015 32 1 0 4.213597 5.649960 0.389919 33 1 0 5.989100 8.831507 2.408594 34 1 0 0.850602 6.506699 4.674692 35 1 0 -0.454826 10.488589 4.698998 36 1 0 3.738295 8.328400 6.707344 37 1 0 0.478289 4.686887 9.339032 38 1 0 0.285185 5.404497 11.496204 39 1 0 -0.385016 6.373625 13.649980 40 1 0 0.859528 10.261551 12.294715 41 1 0 1.521797 9.280145 10.118979 42 1 0 5.338637 8.148611 4.802712 43 1 0 5.601556 6.395970 4.935123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200987 0.000000 3 F 5.966649 5.290478 0.000000 4 O 2.854469 4.936059 4.232109 0.000000 5 H 3.745017 5.109027 4.333845 0.977900 0.000000 6 N 7.611923 7.029603 4.033095 4.814723 4.103869 7 N 5.595914 6.010804 4.018039 2.742557 1.924270 8 N 5.649566 6.200036 2.980580 2.947867 2.506847 9 N 2.566346 5.584971 5.317319 4.210811 5.164207 10 N 9.356016 11.597920 12.224700 11.763601 12.729026 11 C 6.848338 6.524525 4.474575 4.012537 3.153004 12 C 6.916848 6.805721 3.011919 4.247651 3.755413 13 C 4.689764 6.146925 2.790628 2.416792 2.488862 14 C 3.361563 4.917210 2.991582 1.376442 1.906190 15 C 3.715053 3.693701 2.421497 2.487966 2.935739 16 C 3.599895 2.338396 3.604959 2.809808 3.156764 17 C 4.695683 1.342226 3.992587 4.137900 4.382094 18 C 5.603861 2.405559 3.562679 5.052257 5.334646 19 C 5.807697 3.582649 2.341822 4.867299 5.124432 20 C 5.119098 4.061769 1.350629 3.805148 4.063260 21 C 2.869024 4.863581 3.256428 2.400541 3.206591 22 C 1.742666 5.001748 4.671546 2.913130 3.869968 23 C 1.714717 5.983906 7.059606 4.523086 5.441087 24 C 2.543111 6.105975 6.639594 4.952189 5.916476 25 C 3.989784 7.096817 7.678203 6.408664 7.374824 26 C 4.706869 8.059139 9.024349 7.374216 8.331599 27 C 6.082051 9.111264 10.059339 8.708561 9.671155 28 C 6.767723 9.313534 9.930235 9.180100 10.146275 29 C 6.299607 8.505112 8.730555 8.433374 9.386107 30 C 4.982863 7.368746 7.522588 7.048312 8.000131 31 C 8.198842 10.559290 11.183013 10.608368 11.574145 32 H 7.360152 6.791956 5.438362 4.591507 3.647641 33 H 7.421961 7.288267 2.757636 4.939300 4.599961 34 H 3.023046 2.592366 4.481784 2.430645 2.781921 35 H 6.223082 2.674104 4.491863 6.022680 6.354242 36 H 3.735020 5.607327 3.046018 3.327529 4.058109 37 H 2.446597 6.580407 8.095894 5.294295 6.157843 38 H 4.434277 8.161769 9.376243 7.229185 8.159212 39 H 6.779644 9.923141 11.079830 9.500623 10.453339 40 H 7.123280 8.915007 8.858476 9.049718 9.981887 41 H 4.918318 6.873618 6.585823 6.600804 7.521224 42 H 5.276692 6.504894 2.261502 3.352536 3.523520 43 H 4.703507 6.975541 3.834486 2.600445 2.705157 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185735 6.622391 6.151587 0.000000 10 N 15.683311 14.239293 13.681920 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815116 15.415079 12 C 1.322301 2.200081 1.340816 7.197106 14.605384 13 C 3.609925 2.432665 1.452857 4.910630 12.367688 14 C 4.481514 2.872439 2.438885 3.779967 11.382651 15 C 4.929225 3.741297 3.288783 3.587610 10.943374 16 C 5.553520 4.228429 4.209033 3.992844 11.062735 17 C 6.158104 5.194279 5.153952 4.760721 11.236643 18 C 6.438833 5.870830 5.529533 5.005378 11.054889 19 C 5.688317 5.371840 4.760366 4.974325 11.293859 20 C 4.773345 4.274080 3.541540 4.482587 11.393584 21 C 5.782198 4.334914 3.762780 2.408299 9.953454 22 C 7.086917 5.395314 5.048081 1.301417 8.877357 23 C 9.194626 7.255801 7.183832 2.306760 7.768978 24 C 9.303119 7.567967 7.258059 1.376907 6.866135 25 C 10.630411 8.981441 8.587112 2.459074 5.390406 26 C 11.808293 10.040081 9.744804 3.736848 4.831879 27 C 13.042197 11.342402 10.981898 4.876311 3.509264 28 C 13.216860 11.692518 11.194057 5.074426 2.595252 29 C 12.183998 10.806034 10.209690 4.228680 3.510613 30 C 10.857539 9.432654 8.869862 2.845150 4.833406 31 C 14.575519 13.098808 12.564726 6.476458 1.159755 32 H 2.150321 2.100299 3.131170 8.566758 16.166483 33 H 2.149884 3.228152 2.129233 7.344512 14.527659 34 H 5.853198 4.203198 4.460214 4.106140 11.182325 35 H 7.479705 6.953281 6.611701 5.421458 10.748649 36 H 6.033221 4.881990 4.038738 2.569387 9.724389 37 H 10.054822 8.033808 8.076882 3.349518 7.731843 38 H 11.850963 9.952678 9.787220 4.090810 5.633324 39 H 13.952030 12.179351 11.880549 5.838952 3.490690 40 H 12.500490 11.281378 10.589221 4.861726 3.493136 41 H 10.081112 8.808347 8.150739 2.477879 5.650070 42 H 3.933009 3.307389 2.068199 4.962140 12.158561 43 H 4.154895 2.792868 2.084975 5.128223 12.475207 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537594 0.000000 14 C 4.057807 3.615139 1.517752 0.000000 15 C 4.665132 4.126080 2.690406 1.569575 0.000000 16 C 5.054363 5.045619 3.894917 2.590705 1.480374 17 C 5.792082 5.752525 4.993733 3.828188 2.452385 18 C 6.371409 5.898930 5.311703 4.372463 2.813405 19 C 5.845685 4.983862 4.515363 3.891364 2.431946 20 C 4.893581 3.915309 3.184488 2.685756 1.470507 21 C 5.480916 4.795792 2.598836 1.469956 1.583599 22 C 6.613145 6.179071 3.885573 2.621548 2.680582 23 C 8.507390 8.409095 6.088380 4.795004 4.887523 24 C 8.799014 8.383118 6.045441 4.836618 4.720227 25 C 10.198410 9.654526 7.327717 6.190906 5.948856 26 C 11.285728 10.871166 8.492768 7.334807 7.188439 27 C 12.577087 12.064238 9.701472 8.585642 8.356030 28 C 12.885315 12.174728 9.894708 8.853116 8.478001 29 C 11.953534 11.108880 8.921416 7.939130 7.463957 30 C 10.589496 9.805584 7.594224 6.569977 6.133671 31 C 14.281635 13.511543 11.255713 10.248154 9.833333 32 H 1.080193 3.135937 4.463112 4.874487 5.434498 33 H 3.149947 1.079563 2.877023 4.063625 4.431874 34 H 5.117954 5.456187 4.160519 2.759678 2.220106 35 H 7.433702 6.950227 6.347365 5.370229 3.804045 36 H 5.954838 4.895090 2.757272 2.179013 2.211792 37 H 9.280663 9.332881 7.031753 5.736358 5.864528 38 H 11.217915 10.982651 8.579413 7.389065 7.384380 39 H 13.429654 12.999801 10.607474 9.477847 9.305268 40 H 12.378385 11.390165 9.314908 8.419287 7.845101 41 H 9.912734 9.000473 6.897946 5.947637 5.404883 42 H 4.145198 2.666202 1.086450 2.176198 2.903666 43 H 3.903789 3.175364 1.093046 2.120814 3.559832 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770732 2.379686 1.349505 0.000000 20 C 2.440749 2.731049 2.351353 1.335196 0.000000 21 C 2.639734 3.731198 4.051665 3.634793 2.644963 22 C 3.101232 4.133153 4.636581 4.574334 3.861512 23 C 4.748671 5.587703 6.304083 6.610825 6.126778 24 C 4.820590 5.534761 5.941998 6.128592 5.730789 25 C 6.057930 6.586119 6.798571 7.010505 6.774630 26 C 7.172753 7.701314 8.023745 8.331761 8.101811 27 C 8.361916 8.778649 8.965341 9.276303 9.148136 28 C 8.594872 8.893668 8.852237 9.085032 9.063445 29 C 7.698765 7.957171 7.766837 7.897418 7.906115 30 C 6.390234 6.753519 6.663886 6.770613 6.674816 31 C 9.951847 10.174435 10.047336 10.284393 10.336604 32 H 5.584101 6.248988 6.956216 6.584561 5.737170 33 H 5.523359 6.140138 6.039587 4.948756 3.931275 34 H 1.082030 2.111659 3.398284 3.852576 3.429412 35 H 3.306665 2.186947 1.088400 2.159651 3.326932 36 H 3.479172 4.384174 4.366734 3.691847 2.712019 37 H 5.576869 6.360706 7.164714 7.577295 7.136768 38 H 7.271047 7.890251 8.394265 8.754656 8.444478 39 H 9.246296 9.672945 9.930908 10.292207 10.156009 40 H 8.159537 8.315177 7.938153 7.993712 8.096909 41 H 5.799142 6.123717 5.879508 5.861396 5.785031 42 H 4.303930 5.246188 5.267673 4.263357 2.959863 43 H 4.681606 5.881411 6.294675 5.548312 4.218423 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540012 1.475885 0.000000 26 C 6.093396 4.721549 3.030112 2.508630 1.400381 27 C 7.278539 5.973940 4.411368 3.779826 2.421907 28 C 7.449888 6.309356 5.210816 4.270903 2.795154 29 C 6.489520 5.520477 4.950541 3.764978 2.421746 30 C 5.130018 4.135593 3.768224 2.485830 1.399849 31 C 8.828072 7.727499 6.622266 5.706386 4.230651 32 H 6.306807 7.326955 9.050532 9.462739 10.891043 33 H 5.012064 6.463524 8.798368 8.610856 9.787094 34 H 2.964113 3.082729 4.318834 4.694230 6.024099 35 H 4.879175 5.269217 6.686418 6.235528 6.900040 36 H 1.085153 2.128073 4.478494 3.909081 4.945377 37 H 4.932031 3.482942 1.080072 2.210753 2.943493 38 H 6.288638 4.841097 2.739094 2.738035 2.162194 39 H 8.220134 6.866031 5.073354 4.653928 3.404737 40 H 6.950216 6.156214 5.889923 4.632596 3.404626 41 H 4.479537 3.740983 4.033408 2.677372 2.146821 42 H 2.758499 4.154251 6.488573 6.216932 7.366931 43 H 3.075838 4.110070 6.089247 6.142226 7.427008 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920413 13.238162 13.615099 12.733365 11.359470 33 H 11.057742 12.182157 12.177361 11.042197 9.794330 34 H 6.994750 8.256935 8.663556 7.911274 6.584026 35 H 8.078719 8.898741 8.693038 7.617442 6.647324 36 H 6.249350 7.317702 7.317625 6.245724 4.958563 37 H 2.924277 4.254501 5.284139 5.303614 4.303888 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609846 9.729650 9.773458 8.703638 7.437250 43 H 8.496290 9.720385 9.999834 9.115116 7.800426 31 32 33 34 35 31 C 0.000000 32 H 15.024433 0.000000 33 H 13.466165 4.165298 0.000000 34 H 10.051911 5.513894 6.078166 0.000000 35 H 9.798334 7.985904 7.036764 4.190486 0.000000 36 H 8.635305 6.878213 4.878369 3.973543 5.126610 37 H 6.624225 9.745084 9.776394 5.020598 7.487347 38 H 4.583604 11.783134 11.263379 6.933078 8.520424 39 H 2.674758 14.053475 13.154440 9.060919 9.851796 40 H 2.675944 13.200028 11.229111 8.494924 7.711938 41 H 4.597454 10.727472 8.922338 6.146769 5.894368 42 H 11.080973 5.194393 2.573179 4.780662 6.249037 43 H 11.362370 4.810597 3.530635 4.759376 7.313347 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588351 2.281588 0.000000 39 H 8.308010 4.708997 2.455021 0.000000 40 H 6.575948 6.321257 4.955649 4.301348 0.000000 41 H 4.178270 4.774437 4.294951 4.954973 2.477011 42 H 2.494201 7.495647 8.824419 10.685735 8.980927 43 H 3.216643 6.968734 8.502624 10.572998 9.570431 41 42 43 41 H 0.000000 42 H 6.641636 0.000000 43 H 7.199672 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248753 0.0642520 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8920600206 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8579429213 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000012 -0.000007 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1303. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3255 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 903. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 3019 2942. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001505 -0.000000349 0.000000081 2 9 -0.000000116 -0.000002269 -0.000000092 3 9 -0.000001296 0.000001009 -0.000000040 4 8 0.000001352 0.000000523 0.000000128 5 1 0.000001519 0.000000640 0.000000126 6 7 0.000000244 0.000001789 0.000000030 7 7 0.000001221 0.000001290 0.000000157 8 7 0.000000431 0.000001622 0.000000123 9 7 -0.000000014 -0.000000012 0.000000072 10 7 -0.000001465 -0.000001422 -0.000000234 11 6 0.000001057 0.000001368 0.000000146 12 6 -0.000000090 0.000001978 0.000000137 13 6 0.000000337 0.000001737 0.000000115 14 6 0.000000504 0.000000847 0.000000027 15 6 -0.000000034 0.000000092 -0.000000010 16 6 0.000000043 -0.000000847 -0.000000080 17 6 -0.000000640 -0.000001367 -0.000000153 18 6 -0.000001195 -0.000001189 -0.000000129 19 6 -0.000001693 -0.000000725 -0.000000022 20 6 -0.000001319 0.000000499 -0.000000183 21 6 0.000000075 0.000000632 0.000000007 22 6 0.000000410 0.000000105 0.000000073 23 6 0.000001371 -0.000000628 0.000000078 24 6 0.000000460 -0.000000443 -0.000000024 25 6 0.000000087 -0.000000656 -0.000000029 26 6 0.000000608 -0.000000935 -0.000000037 27 6 0.000000192 -0.000001289 -0.000000090 28 6 -0.000000708 -0.000001071 -0.000000167 29 6 -0.000001194 -0.000000668 -0.000000225 30 6 -0.000000823 -0.000000567 -0.000000093 31 6 -0.000001196 -0.000001138 0.000000118 32 1 0.000001501 0.000001079 0.000000147 33 1 -0.000000684 0.000002367 0.000000063 34 1 0.000000774 -0.000001056 -0.000000014 35 1 -0.000001852 -0.000001841 -0.000000165 36 1 -0.000000483 0.000001049 0.000000046 37 1 0.000001854 -0.000001001 0.000000057 38 1 0.000001303 -0.000001042 0.000000046 39 1 0.000000577 -0.000001395 -0.000000004 40 1 -0.000001952 -0.000000606 -0.000000138 41 1 -0.000001226 -0.000000288 -0.000000084 42 1 -0.000000290 0.000001996 0.000000063 43 1 0.000000845 0.000002181 0.000000171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002367 RMS 0.000000920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000045 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= -2.00D-11 DEPred=-5.46D-11 R= 3.66D-01 Trust test= 3.66D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-3.47634178D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69613 0.30387 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001253 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 -0.00000 0.00000 0.00000 3.29316 R2 3.24035 0.00000 -0.00000 0.00000 -0.00000 3.24035 R3 2.53644 -0.00000 -0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 0.00000 -0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 -0.00000 0.00000 -0.00000 0.00000 2.55982 R8 2.49879 0.00000 -0.00000 0.00000 0.00000 2.49879 R9 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 0.00000 -0.00000 0.00000 -0.00000 2.49655 R11 2.53378 0.00000 0.00000 -0.00000 0.00000 2.53378 R12 2.74550 -0.00000 -0.00000 0.00000 0.00000 2.74550 R13 2.45932 0.00000 0.00000 -0.00000 0.00000 2.45932 R14 2.60198 -0.00000 -0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 -0.00000 -0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 -0.00000 0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 0.00000 -0.00000 0.00000 0.00000 2.04008 R18 2.86814 -0.00000 0.00000 -0.00000 0.00000 2.86814 R19 2.05309 -0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 0.00000 -0.00000 -0.00000 -0.00000 2.96606 R22 2.77781 0.00000 0.00000 0.00000 0.00000 2.77782 R23 2.79750 0.00000 0.00000 0.00000 0.00000 2.79750 R24 2.77886 0.00000 -0.00000 0.00000 0.00000 2.77886 R25 2.99257 -0.00000 0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 0.00000 -0.00000 0.00000 -0.00000 2.54414 R27 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R28 2.73954 -0.00000 0.00000 0.00000 0.00000 2.73954 R29 2.55019 -0.00000 -0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 0.00000 -0.00000 -0.00000 -0.00000 2.05678 R31 2.52315 -0.00000 -0.00000 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0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D110 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 -0.00000 0.00000 -0.00000 0.00163 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 0.000013 0.000004 NO Predicted change in Energy=-8.907817D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695303 5.257314 7.294688 2 9 0 -1.100827 8.022690 3.891068 3 9 0 3.912778 9.708388 3.997460 4 8 0 3.114904 5.640134 4.848021 5 1 0 3.295277 5.419603 3.912543 6 7 0 5.250486 7.453922 0.932537 7 7 0 4.383859 6.031041 2.448321 8 7 0 4.972032 7.081497 3.069407 9 7 0 2.056594 7.510310 8.469258 10 7 0 -0.504621 9.396280 15.391870 11 6 0 4.574712 6.304179 1.169916 12 6 0 5.477648 7.916549 2.150261 13 6 0 4.954541 7.172636 4.519298 14 6 0 3.552135 6.930097 5.046560 15 6 0 2.440558 8.033171 4.940787 16 6 0 1.079872 7.561383 4.598065 17 6 0 0.133633 8.438833 4.214336 18 6 0 0.374069 9.858629 4.381705 19 6 0 1.662502 10.257982 4.341457 20 6 0 2.679077 9.399455 4.452146 21 6 0 3.098861 7.552771 6.298594 22 6 0 2.318459 6.883475 7.359217 23 6 0 1.041590 5.476938 8.864617 24 6 0 1.332576 6.725911 9.338965 25 6 0 0.939175 7.282747 10.647936 26 6 0 0.403061 6.470688 11.655015 27 6 0 0.027897 7.009347 12.875144 28 6 0 0.191209 8.379807 13.107589 29 6 0 0.732424 9.200518 12.112266 30 6 0 1.102077 8.651019 10.894657 31 6 0 -0.193619 8.942250 14.371003 32 1 0 4.213592 5.649956 0.389914 33 1 0 5.989098 8.831505 2.408586 34 1 0 0.850602 6.506702 4.674695 35 1 0 -0.454817 10.488594 4.699045 36 1 0 3.738306 8.328395 6.707343 37 1 0 0.478303 4.686880 9.339035 38 1 0 0.285194 5.404496 11.496206 39 1 0 -0.385017 6.373628 13.649977 40 1 0 0.859509 10.261555 12.294701 41 1 0 1.521789 9.280145 10.118971 42 1 0 5.338639 8.148609 4.802705 43 1 0 5.601559 6.395968 4.935116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200988 0.000000 3 F 5.966655 5.290476 0.000000 4 O 2.854469 4.936063 4.232109 0.000000 5 H 3.745018 5.109037 4.333844 0.977900 0.000000 6 N 7.611923 7.029621 4.033092 4.814723 4.103868 7 N 5.595914 6.010821 4.018038 2.742557 1.924270 8 N 5.649566 6.200047 2.980580 2.947867 2.506847 9 N 2.566346 5.584950 5.317325 4.210811 5.164208 10 N 9.356017 11.597873 12.224704 11.763602 12.729026 11 C 6.848339 6.524545 4.474573 4.012537 3.153004 12 C 6.916848 6.805733 3.011917 4.247650 3.755413 13 C 4.689763 6.146929 2.790631 2.416792 2.488862 14 C 3.361563 4.917212 2.991584 1.376442 1.906190 15 C 3.715055 3.693701 2.421498 2.487965 2.935740 16 C 3.599898 2.338396 3.604957 2.809810 3.156768 17 C 4.695683 1.342226 3.992586 4.137903 4.382102 18 C 5.603858 2.405559 3.562679 5.052259 5.334653 19 C 5.807695 3.582648 2.341822 4.867298 5.124435 20 C 5.119100 4.061768 1.350629 3.805148 4.063262 21 C 2.869024 4.863577 3.256435 2.400542 3.206591 22 C 1.742667 5.001739 4.671552 2.913130 3.869969 23 C 1.714717 5.983894 7.059611 4.523086 5.441087 24 C 2.543111 6.105953 6.639600 4.952189 5.916476 25 C 3.989784 7.096787 7.678208 6.408664 7.374824 26 C 4.706869 8.059111 9.024354 7.374217 8.331600 27 C 6.082051 9.111229 10.059344 8.708562 9.671156 28 C 6.767723 9.313493 9.930239 9.180101 10.146276 29 C 6.299607 8.505068 8.730559 8.433374 9.386106 30 C 4.982863 7.368707 7.522592 7.048312 8.000131 31 C 8.198842 10.559246 11.183017 10.608368 11.574145 32 H 7.360153 6.791980 5.438359 4.591507 3.647641 33 H 7.421961 7.288276 2.757635 4.939300 4.599960 34 H 3.023053 2.592367 4.481782 2.430647 2.781923 35 H 6.223076 2.674106 4.491863 6.022679 6.354248 36 H 3.735019 5.607323 3.046029 3.327530 4.058109 37 H 2.446597 6.580397 8.095899 5.294295 6.157843 38 H 4.434278 8.161747 9.376249 7.229187 8.159213 39 H 6.779645 9.923109 11.079835 9.500625 10.453341 40 H 7.123279 8.914959 8.858480 9.049717 9.981886 41 H 4.918317 6.873578 6.585827 6.600803 7.521222 42 H 5.276691 6.504895 2.261506 3.352536 3.523520 43 H 4.703504 6.975546 3.834489 2.600447 2.705158 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185737 6.622392 6.151589 0.000000 10 N 15.683313 14.239295 13.681923 7.618350 0.000000 11 C 1.354596 1.321116 2.090492 7.815117 15.415079 12 C 1.322301 2.200080 1.340816 7.197107 14.605387 13 C 3.609925 2.432665 1.452857 4.910632 12.367694 14 C 4.481514 2.872440 2.438885 3.779967 11.382652 15 C 4.929228 3.741300 3.288784 3.587606 10.943367 16 C 5.553527 4.228437 4.209037 3.992835 11.062716 17 C 6.158119 5.194294 5.153962 4.760703 11.236607 18 C 6.438852 5.870844 5.529543 5.005355 11.054844 19 C 5.688331 5.371850 4.760373 4.974309 11.293829 20 C 4.773351 4.274085 3.541544 4.482582 11.393573 21 C 5.782200 4.334915 3.762781 2.408299 9.953454 22 C 7.086918 5.395315 5.048082 1.301417 8.877357 23 C 9.194627 7.255801 7.183832 2.306760 7.768979 24 C 9.303120 7.567968 7.258060 1.376907 6.866135 25 C 10.630412 8.981442 8.587114 2.459074 5.390406 26 C 11.808294 10.040083 9.744806 3.736848 4.831879 27 C 13.042198 11.342403 10.981901 4.876311 3.509264 28 C 13.216861 11.692519 11.194059 5.074426 2.595252 29 C 12.183998 10.806035 10.209692 4.228680 3.510613 30 C 10.857540 9.432654 8.869864 2.845150 4.833406 31 C 14.575520 13.098809 12.564730 6.476458 1.159755 32 H 2.150321 2.100299 3.131170 8.566759 16.166482 33 H 2.149884 3.228152 2.129233 7.344514 14.527663 34 H 5.853200 4.203201 4.460216 4.106136 11.182313 35 H 7.479726 6.953296 6.611711 5.421427 10.748587 36 H 6.033223 4.881992 4.038739 2.569389 9.724392 37 H 10.054822 8.033808 8.076882 3.349518 7.731843 38 H 11.850965 9.952680 9.787222 4.090810 5.633324 39 H 13.952032 12.179353 11.880551 5.838952 3.490691 40 H 12.500490 11.281378 10.589224 4.861726 3.493136 41 H 10.081112 8.808347 8.150740 2.477879 5.650070 42 H 3.933009 3.307389 2.068199 4.962143 12.158568 43 H 4.154895 2.792868 2.084975 5.128226 12.475216 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537594 0.000000 14 C 4.057807 3.615139 1.517752 0.000000 15 C 4.665136 4.126081 2.690405 1.569574 0.000000 16 C 5.054372 5.045624 3.894918 2.590705 1.480375 17 C 5.792099 5.752536 4.993736 3.828189 2.452385 18 C 6.371428 5.898943 5.311705 4.372463 2.813405 19 C 5.845699 4.983872 4.515363 3.891362 2.431944 20 C 4.893587 3.915313 3.184488 2.685756 1.470508 21 C 5.480918 4.795793 2.598836 1.469956 1.583599 22 C 6.613146 6.179072 3.885573 2.621548 2.680581 23 C 8.507391 8.409095 6.088380 4.795005 4.887523 24 C 8.799015 8.383120 6.045443 4.836618 4.720225 25 C 10.198410 9.654528 7.327720 6.190907 5.948851 26 C 11.285730 10.871168 8.492771 7.334808 7.188436 27 C 12.577088 12.064240 9.701476 8.585643 8.356026 28 C 12.885315 12.174731 9.894712 8.853117 8.477994 29 C 11.953534 11.108882 8.921420 7.939130 7.463949 30 C 10.589496 9.805586 7.594228 6.569977 6.133664 31 C 14.281635 13.511546 11.255718 10.248155 9.833326 32 H 1.080193 3.135937 4.463112 4.874488 5.434501 33 H 3.149947 1.079563 2.877023 4.063625 4.431875 34 H 5.117957 5.456188 4.160520 2.759678 2.220107 35 H 7.433724 6.950241 6.347365 5.370227 3.804043 36 H 5.954840 4.895092 2.757272 2.179013 2.211793 37 H 9.280664 9.332881 7.031753 5.736358 5.864528 38 H 11.217916 10.982653 8.579415 7.389066 7.384378 39 H 13.429655 12.999804 10.607478 9.477848 9.305264 40 H 12.378384 11.390167 9.314913 8.419288 7.845092 41 H 9.912734 9.000474 6.897950 5.947637 5.404874 42 H 4.145197 2.666201 1.086451 2.176198 2.903664 43 H 3.903789 3.175364 1.093046 2.120814 3.559830 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770731 2.379685 1.349504 0.000000 20 C 2.440749 2.731049 2.351354 1.335195 0.000000 21 C 2.639733 3.731194 4.051658 3.634787 2.644963 22 C 3.101229 4.133144 4.636569 4.574325 3.861510 23 C 4.748668 5.587693 6.304069 6.610816 6.126778 24 C 4.820582 5.534743 5.941976 6.128577 5.730785 25 C 6.057918 6.586094 6.798540 7.010484 6.774623 26 C 7.172743 7.701291 8.023716 8.331741 8.101806 27 C 8.361903 8.778621 8.965307 9.276280 9.148129 28 C 8.594855 8.893635 8.852197 9.085005 9.063436 29 C 7.698747 7.957136 7.766794 7.897388 7.906104 30 C 6.390217 6.753487 6.663847 6.770586 6.674806 31 C 9.951829 10.174400 10.047293 10.284364 10.336593 32 H 5.584110 6.249008 6.956239 6.584577 5.737177 33 H 5.523362 6.140146 6.039597 4.948764 3.931277 34 H 1.082030 2.111659 3.398285 3.852574 3.429412 35 H 3.306665 2.186948 1.088400 2.159651 3.326932 36 H 3.479171 4.384169 4.366726 3.691840 2.712020 37 H 5.576867 6.360698 7.164702 7.577287 7.136767 38 H 7.271040 7.890234 8.394243 8.754640 8.444475 39 H 9.246284 9.672920 9.930876 10.292185 10.156003 40 H 8.159516 8.315138 7.938105 7.993679 8.096896 41 H 5.799124 6.123683 5.879466 5.861367 5.785020 42 H 4.303930 5.246188 5.267671 4.263354 2.959861 43 H 4.681608 5.881414 6.294675 5.548311 4.218423 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367337 0.000000 25 C 4.863530 3.588525 2.540012 1.475884 0.000000 26 C 6.093397 4.721549 3.030112 2.508630 1.400381 27 C 7.278539 5.973940 4.411368 3.779826 2.421907 28 C 7.449888 6.309356 5.210816 4.270903 2.795154 29 C 6.489520 5.520477 4.950541 3.764978 2.421746 30 C 5.130018 4.135593 3.768224 2.485830 1.399849 31 C 8.828072 7.727499 6.622266 5.706386 4.230651 32 H 6.306809 7.326956 9.050532 9.462740 10.891043 33 H 5.012065 6.463525 8.798369 8.610858 9.787096 34 H 2.964115 3.082730 4.318835 4.694226 6.024093 35 H 4.879164 5.269199 6.686398 6.235496 6.899997 36 H 1.085153 2.128073 4.478494 3.909082 4.945379 37 H 4.932031 3.482942 1.080072 2.210753 2.943493 38 H 6.288638 4.841097 2.739095 2.738035 2.162194 39 H 8.220134 6.866031 5.073354 4.653929 3.404737 40 H 6.950216 6.156213 5.889923 4.632596 3.404626 41 H 4.479537 3.740982 4.033407 2.677372 2.146821 42 H 2.758499 4.154252 6.488574 6.216934 7.366934 43 H 3.075836 4.110070 6.089246 6.142228 7.427012 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920413 13.238163 13.615098 12.733364 11.359469 33 H 11.057745 12.182159 12.177365 11.042201 9.794332 34 H 6.994745 8.256927 8.663545 7.911262 6.584015 35 H 8.078678 8.898694 8.692982 7.617383 6.647270 36 H 6.249351 7.317703 7.317628 6.245727 4.958567 37 H 2.924277 4.254501 5.284139 5.303613 4.303888 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147175 1.083975 2.156612 3.406544 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147741 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609849 9.729654 9.773464 8.703644 7.437255 43 H 8.496294 9.720390 9.999841 9.115123 7.800431 31 32 33 34 35 31 C 0.000000 32 H 15.024433 0.000000 33 H 13.466168 4.165298 0.000000 34 H 10.051900 5.513898 6.078166 0.000000 35 H 9.798274 7.985930 7.036774 4.190487 0.000000 36 H 8.635308 6.878215 4.878371 3.973544 5.126597 37 H 6.624225 9.745084 9.776395 5.020599 7.487329 38 H 4.583604 11.783136 11.263381 6.933076 8.520391 39 H 2.674758 14.053475 13.154443 9.060913 9.851751 40 H 2.675944 13.200026 11.229114 8.494910 7.711874 41 H 4.597454 10.727470 8.922340 6.146756 5.894312 42 H 11.080979 5.194393 2.573179 4.780661 6.249033 43 H 11.362378 4.810597 3.530634 4.759377 7.313345 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588351 2.281589 0.000000 39 H 8.308012 4.708997 2.455021 0.000000 40 H 6.575952 6.321256 4.955649 4.301348 0.000000 41 H 4.178274 4.774436 4.294951 4.954973 2.477011 42 H 2.494201 7.495647 8.824422 10.685739 8.980933 43 H 3.216641 6.968733 8.502627 10.573003 9.570439 41 42 43 41 H 0.000000 42 H 6.641641 0.000000 43 H 7.199677 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248757 0.0642521 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8923398564 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8582227493 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3434. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2341 1854. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1292. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3255 1224. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001543 -0.000000220 0.000000059 2 9 -0.000000281 -0.000002289 -0.000000167 3 9 -0.000001300 0.000001047 -0.000000007 4 8 0.000001387 0.000000500 0.000000120 5 1 0.000001507 0.000000648 0.000000124 6 7 0.000000335 0.000001796 0.000000258 7 7 0.000001006 0.000001224 0.000000158 8 7 0.000000537 0.000001739 0.000000031 9 7 0.000000083 -0.000000061 -0.000000114 10 7 -0.000001456 -0.000001401 -0.000000133 11 6 0.000001054 0.000001411 0.000000103 12 6 -0.000000047 0.000001981 -0.000000013 13 6 0.000000413 0.000001743 0.000000119 14 6 0.000000452 0.000000761 0.000000156 15 6 -0.000000433 0.000000204 -0.000000024 16 6 0.000000159 -0.000000868 0.000000043 17 6 -0.000000328 -0.000001579 -0.000000049 18 6 -0.000001530 -0.000001355 -0.000000208 19 6 -0.000001560 -0.000000225 -0.000000206 20 6 -0.000001050 0.000000051 0.000000011 21 6 -0.000000001 0.000000603 0.000000090 22 6 0.000000473 0.000000149 0.000000031 23 6 0.000001312 -0.000000699 0.000000051 24 6 0.000000488 -0.000000415 -0.000000002 25 6 0.000000063 -0.000000661 -0.000000015 26 6 0.000000553 -0.000000970 0.000000038 27 6 0.000000201 -0.000001063 -0.000000039 28 6 -0.000000723 -0.000001008 -0.000000051 29 6 -0.000001259 -0.000000794 -0.000000030 30 6 -0.000000830 -0.000000471 -0.000000054 31 6 -0.000001095 -0.000001302 -0.000000291 32 1 0.000001467 0.000001084 0.000000149 33 1 -0.000000676 0.000002277 0.000000060 34 1 0.000000799 -0.000000846 0.000000013 35 1 -0.000001897 -0.000001770 -0.000000250 36 1 -0.000000502 0.000001021 -0.000000008 37 1 0.000001822 -0.000001023 0.000000084 38 1 0.000001284 -0.000001060 0.000000017 39 1 0.000000582 -0.000001400 -0.000000044 40 1 -0.000001917 -0.000000648 -0.000000161 41 1 -0.000001205 -0.000000289 -0.000000101 42 1 -0.000000288 0.000002018 0.000000075 43 1 0.000000855 0.000002160 0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002289 RMS 0.000000916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000053 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= 2.05D-11 DEPred=-8.91D-12 R=-2.30D+00 Trust test=-2.30D+00 RLast= 3.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-5.73471524D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99651194D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004171 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 0.00000 -0.00000 -0.00000 3.29316 R2 3.24035 -0.00000 0.00000 0.00000 0.00000 3.24035 R3 2.53644 0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 -0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 -0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 0.00000 0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 -0.00000 0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 -0.00000 0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 0.00000 0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R15 2.19162 0.00000 0.00000 0.00000 0.00000 2.19162 R16 2.04127 0.00000 0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 0.00000 0.00000 0.00000 0.00000 2.86814 R19 2.05309 0.00000 0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R21 2.96606 -0.00000 0.00000 0.00001 0.00001 2.96607 R22 2.77782 -0.00000 0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 -0.00000 0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 -0.00000 0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 0.00000 0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 -0.00000 0.00000 0.00000 0.00000 2.54414 R27 2.04474 -0.00000 0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 0.00000 0.00000 -0.00000 -0.00000 2.73954 R29 2.55019 0.00000 0.00000 0.00000 0.00000 2.55020 R30 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R31 2.52315 0.00000 0.00000 0.00000 0.00000 2.52315 R32 2.79137 -0.00000 0.00000 0.00000 0.00000 2.79137 R33 2.05064 -0.00000 0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R36 2.78902 0.00000 0.00000 0.00000 0.00000 2.78902 R37 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R38 2.64533 0.00000 0.00000 0.00000 0.00000 2.64533 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R41 2.64485 -0.00000 0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R44 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.55370 0.00000 0.00000 0.00000 0.00000 1.55370 A2 1.86580 -0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79392 0.00000 0.00000 0.00000 0.00000 1.79392 A4 1.79324 -0.00000 0.00000 -0.00000 -0.00000 1.79324 A5 1.90961 0.00000 0.00000 0.00000 0.00000 1.90961 A6 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A7 2.27783 -0.00000 0.00000 -0.00000 -0.00000 2.27783 A8 1.94999 -0.00000 0.00000 0.00000 0.00000 1.94999 A9 2.00108 0.00000 0.00000 -0.00000 -0.00000 2.00108 A10 2.15832 -0.00000 0.00000 0.00000 0.00000 2.15832 A11 2.12379 -0.00000 0.00000 0.00000 0.00000 2.12379 A12 1.92690 0.00000 0.00000 -0.00000 -0.00000 1.92690 A13 2.21214 -0.00000 0.00000 0.00000 0.00000 2.21214 A14 2.14415 -0.00000 0.00000 -0.00000 -0.00000 2.14415 A15 1.92601 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A16 1.88853 -0.00000 0.00000 0.00000 0.00000 1.88853 A17 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A18 1.96016 0.00000 0.00000 0.00000 0.00000 1.96016 A19 1.87680 -0.00000 0.00000 -0.00000 -0.00000 1.87680 A20 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A21 1.97487 -0.00000 0.00000 -0.00000 -0.00000 1.97487 A22 2.00860 -0.00000 0.00000 -0.00000 -0.00000 2.00859 A23 2.00633 0.00000 0.00000 0.00000 0.00000 2.00633 A24 2.11608 0.00000 0.00000 0.00000 0.00000 2.11608 A25 2.10962 0.00000 0.00000 0.00001 0.00001 2.10963 A26 2.02926 -0.00000 0.00000 -0.00001 -0.00001 2.02925 A27 2.16578 0.00000 0.00000 -0.00001 -0.00001 2.16578 A28 1.94794 0.00000 0.00000 0.00000 0.00000 1.94794 A29 2.07592 -0.00000 0.00000 0.00001 0.00001 2.07592 A30 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A31 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A32 2.08174 -0.00000 0.00000 0.00000 0.00000 2.08174 A33 2.10196 -0.00000 0.00000 -0.00000 -0.00000 2.10196 A34 2.10946 0.00000 0.00000 -0.00000 -0.00000 2.10946 A35 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A36 2.08154 0.00000 0.00000 0.00000 0.00000 2.08154 A37 2.03166 -0.00000 0.00000 0.00000 0.00000 2.03167 A38 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 A39 2.17064 0.00000 0.00000 -0.00000 -0.00000 2.17064 A40 2.13431 -0.00000 0.00000 -0.00000 -0.00000 2.13431 A41 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 A42 2.11820 -0.00000 0.00000 -0.00000 -0.00000 2.11820 A43 2.09610 0.00000 0.00000 0.00001 0.00001 2.09611 A44 2.19267 -0.00000 0.00000 -0.00000 -0.00000 2.19267 A45 2.02851 0.00000 0.00000 -0.00000 -0.00000 2.02851 A46 2.13351 0.00000 0.00000 0.00000 0.00000 2.13351 A47 1.92954 0.00000 0.00000 -0.00000 -0.00000 1.92954 A48 1.94413 0.00000 0.00000 -0.00000 -0.00000 1.94413 A49 1.99225 0.00000 0.00000 0.00000 0.00000 1.99225 A50 2.19586 -0.00000 0.00000 0.00000 0.00000 2.19586 A51 2.09498 0.00000 0.00000 -0.00000 -0.00000 2.09498 A52 1.93209 -0.00000 0.00000 -0.00000 -0.00000 1.93209 A53 2.10284 0.00000 0.00000 -0.00000 -0.00000 2.10284 A54 2.24820 0.00000 0.00000 0.00000 0.00000 2.24820 A55 1.99670 -0.00000 0.00000 -0.00000 -0.00000 1.99670 A56 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A57 2.20879 -0.00000 0.00000 -0.00000 -0.00000 2.20879 A58 2.11891 -0.00000 0.00000 -0.00000 -0.00000 2.11891 A59 2.08757 0.00000 0.00000 0.00000 0.00000 2.08757 A60 2.07671 -0.00000 0.00000 -0.00000 -0.00000 2.07671 A61 2.10775 -0.00000 0.00000 -0.00000 -0.00000 2.10775 A62 2.10186 -0.00000 0.00000 0.00000 0.00000 2.10186 A63 2.07350 0.00000 0.00000 -0.00000 -0.00000 2.07350 A64 2.08904 0.00000 0.00000 0.00000 0.00000 2.08904 A65 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A66 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A67 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A68 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A69 2.09443 0.00000 0.00000 -0.00000 -0.00000 2.09443 A70 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A71 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A72 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A73 2.10749 -0.00000 0.00000 -0.00000 -0.00000 2.10749 A74 2.07889 0.00000 0.00000 0.00000 0.00000 2.07889 A75 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 A76 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 A77 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D2 3.13444 -0.00000 0.00000 -0.00000 -0.00000 3.13444 D3 -0.00873 -0.00000 0.00000 -0.00000 -0.00000 -0.00873 D4 3.12197 0.00000 0.00000 0.00000 0.00000 3.12197 D5 -0.84938 -0.00000 0.00000 -0.00002 -0.00002 -0.84940 D6 1.68807 -0.00000 0.00000 -0.00002 -0.00002 1.68805 D7 2.91113 0.00000 0.00000 -0.00003 -0.00003 2.91110 D8 -0.00816 -0.00000 0.00000 -0.00000 -0.00000 -0.00816 D9 3.13412 -0.00000 0.00000 -0.00000 -0.00000 3.13412 D10 0.00732 0.00000 0.00000 0.00000 0.00000 0.00732 D11 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13052 D12 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 D13 3.11970 -0.00000 0.00000 -0.00000 -0.00000 3.11970 D14 0.00553 0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13673 0.00000 0.00000 0.00000 0.00000 -3.13673 D16 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D17 3.13351 0.00000 0.00000 -0.00000 -0.00000 3.13350 D18 -3.12184 0.00000 0.00000 0.00000 0.00000 -3.12184 D19 0.01617 0.00000 0.00000 -0.00000 -0.00000 0.01617 D20 -0.84258 0.00000 0.00000 0.00002 0.00002 -0.84256 D21 -2.99359 0.00000 0.00000 0.00002 0.00002 -2.99357 D22 1.21625 0.00000 0.00000 0.00002 0.00002 1.21626 D23 2.27258 0.00000 0.00000 0.00002 0.00002 2.27260 D24 0.12157 0.00000 0.00000 0.00002 0.00002 0.12159 D25 -1.95178 0.00000 0.00000 0.00002 0.00002 -1.95176 D26 -0.00443 0.00000 0.00000 0.00000 0.00000 -0.00443 D27 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13207 D28 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D29 -3.13471 -0.00000 0.00000 -0.00000 -0.00000 -3.13472 D30 1.17087 0.00000 0.00000 0.00001 0.00001 1.17088 D31 -1.32504 0.00000 0.00000 0.00002 0.00002 -1.32502 D32 -2.63035 0.00000 0.00000 0.00002 0.00002 -2.63033 D33 -3.00357 0.00000 0.00000 0.00001 0.00001 -3.00355 D34 0.78371 0.00000 0.00000 0.00002 0.00002 0.78373 D35 -0.52160 -0.00000 0.00000 0.00002 0.00002 -0.52158 D36 -0.90516 0.00000 0.00000 0.00001 0.00001 -0.90515 D37 2.88212 0.00000 0.00000 0.00002 0.00002 2.88214 D38 1.57681 0.00000 0.00000 0.00002 0.00002 1.57683 D39 -0.03495 0.00000 0.00000 -0.00001 -0.00001 -0.03496 D40 -2.58471 0.00000 0.00000 0.00001 0.00001 -2.58470 D41 2.44944 -0.00000 0.00000 -0.00002 -0.00002 2.44942 D42 -0.10031 0.00000 0.00000 -0.00000 -0.00000 -0.10031 D43 0.07800 0.00000 0.00000 0.00001 0.00001 0.07800 D44 2.67106 -0.00000 0.00000 0.00000 0.00000 2.67106 D45 -2.39296 0.00000 0.00000 0.00000 0.00000 -2.39295 D46 0.20010 0.00000 0.00000 -0.00000 -0.00000 0.20010 D47 -2.89971 0.00000 0.00000 0.00004 0.00004 -2.89967 D48 0.25882 0.00000 0.00000 0.00003 0.00003 0.25885 D49 -0.27819 0.00000 0.00000 0.00002 0.00002 -0.27817 D50 2.88033 -0.00000 0.00000 0.00001 0.00001 2.88035 D51 2.27670 0.00000 0.00000 0.00004 0.00004 2.27674 D52 -0.84796 0.00000 0.00000 0.00003 0.00003 -0.84793 D53 0.06505 -0.00000 0.00000 -0.00004 -0.00004 0.06500 D54 3.09163 -0.00000 0.00000 -0.00004 -0.00004 3.09159 D55 -2.50837 0.00000 0.00000 -0.00003 -0.00003 -2.50840 D56 0.51821 -0.00000 0.00000 -0.00002 -0.00002 0.51819 D57 1.22662 -0.00000 0.00000 -0.00005 -0.00005 1.22658 D58 -2.02998 -0.00000 0.00000 -0.00004 -0.00004 -2.03002 D59 -0.22248 -0.00000 0.00000 -0.00001 -0.00001 -0.22249 D60 -2.56453 -0.00000 0.00000 -0.00001 -0.00001 -2.56454 D61 2.28299 0.00000 0.00000 0.00001 0.00001 2.28300 D62 -0.05905 0.00000 0.00000 0.00001 0.00001 -0.05905 D63 3.13257 -0.00000 0.00000 -0.00001 -0.00001 3.13256 D64 -0.20337 -0.00000 0.00000 -0.00001 -0.00001 -0.20337 D65 -0.02615 0.00000 0.00000 -0.00000 -0.00000 -0.02615 D66 2.92110 0.00000 0.00000 -0.00000 -0.00000 2.92110 D67 -2.83580 -0.00000 0.00000 -0.00001 -0.00001 -2.83580 D68 0.48866 -0.00000 0.00000 -0.00001 -0.00001 0.48865 D69 0.49639 -0.00000 0.00000 -0.00000 -0.00000 0.49638 D70 -2.46234 -0.00000 0.00000 -0.00001 -0.00001 -2.46235 D71 -0.26150 0.00000 0.00000 0.00000 0.00000 -0.26150 D72 2.68490 0.00000 0.00000 0.00001 0.00001 2.68491 D73 2.76702 -0.00000 0.00000 0.00001 0.00001 2.76703 D74 -0.25585 0.00000 0.00000 0.00001 0.00001 -0.25584 D75 -0.07125 -0.00000 0.00000 -0.00002 -0.00002 -0.07128 D76 3.05465 -0.00000 0.00000 -0.00003 -0.00003 3.05462 D77 1.26041 -0.00000 0.00000 -0.00002 -0.00002 1.26040 D78 -1.89687 -0.00000 0.00000 -0.00002 -0.00002 -1.89689 D79 -2.68651 -0.00000 0.00000 -0.00002 -0.00002 -2.68653 D80 0.43939 -0.00000 0.00000 -0.00002 -0.00002 0.43937 D81 0.00837 0.00000 0.00000 0.00000 0.00000 0.00837 D82 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D83 -3.12118 -0.00000 0.00000 -0.00000 -0.00000 -3.12118 D84 0.01010 0.00000 0.00000 0.00000 0.00000 0.01010 D85 -2.95284 0.00000 0.00000 -0.00001 -0.00001 -2.95284 D86 0.18928 -0.00000 0.00000 -0.00001 -0.00001 0.18927 D87 0.19950 -0.00000 0.00000 -0.00001 -0.00001 0.19949 D88 -2.94157 -0.00000 0.00000 -0.00001 -0.00001 -2.94158 D89 -3.13219 -0.00000 0.00000 -0.00000 -0.00000 -3.13220 D90 0.02199 -0.00000 0.00000 -0.00000 -0.00000 0.02199 D91 0.00888 -0.00000 0.00000 -0.00000 -0.00000 0.00888 D92 -3.12012 0.00000 0.00000 -0.00000 -0.00000 -3.12012 D93 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D94 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D95 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D96 3.13567 -0.00000 0.00000 -0.00000 -0.00000 3.13567 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D99 3.12443 -0.00000 0.00000 -0.00000 -0.00000 3.12443 D100 -0.01088 -0.00000 0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13395 -0.00000 0.00000 0.00000 0.00000 3.13395 D104 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D105 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D110 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D111 -3.13895 -0.00000 0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000311 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.246298D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695270 5.257328 7.294688 2 9 0 -1.100805 8.022640 3.890958 3 9 0 3.912790 9.708387 3.997499 4 8 0 3.114905 5.640134 4.848038 5 1 0 3.295268 5.419608 3.912557 6 7 0 5.250495 7.453947 0.932560 7 7 0 4.383834 6.031072 2.448330 8 7 0 4.972029 7.081510 3.069426 9 7 0 2.056581 7.510316 8.469266 10 7 0 -0.504565 9.396262 15.391909 11 6 0 4.574694 6.304216 1.169928 12 6 0 5.477665 7.916559 2.150288 13 6 0 4.954538 7.172637 4.519317 14 6 0 3.552130 6.930099 5.046574 15 6 0 2.440547 8.033170 4.940785 16 6 0 1.079873 7.561367 4.598039 17 6 0 0.133643 8.438800 4.214255 18 6 0 0.374063 9.858602 4.381592 19 6 0 1.662494 10.257967 4.341382 20 6 0 2.679070 9.399448 4.452131 21 6 0 3.098840 7.552779 6.298599 22 6 0 2.318438 6.883484 7.359222 23 6 0 1.041564 5.476950 8.864620 24 6 0 1.332562 6.725918 9.338973 25 6 0 0.939174 7.282750 10.647949 26 6 0 0.403052 6.470690 11.655025 27 6 0 0.027902 7.009344 12.875159 28 6 0 0.191237 8.379799 13.107616 29 6 0 0.732459 9.200511 12.112297 30 6 0 1.102097 8.651017 10.894681 31 6 0 -0.193576 8.942237 14.371037 32 1 0 4.213561 5.650009 0.389919 33 1 0 5.989134 8.831501 2.408622 34 1 0 0.850605 6.506688 4.674693 35 1 0 -0.454842 10.488570 4.698881 36 1 0 3.738279 8.328408 6.707348 37 1 0 0.478274 4.686893 9.339037 38 1 0 0.285168 5.404501 11.496207 39 1 0 -0.385018 6.373625 13.649989 40 1 0 0.859562 10.261544 12.294741 41 1 0 1.521816 9.280143 10.118999 42 1 0 5.338641 8.148606 4.802733 43 1 0 5.601551 6.395962 4.935130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200996 0.000000 3 F 5.966638 5.290485 0.000000 4 O 2.854469 4.936046 4.232106 0.000000 5 H 3.745015 5.108982 4.333840 0.977900 0.000000 6 N 7.611927 7.029548 4.033089 4.814731 4.103880 7 N 5.595913 6.010722 4.018015 2.742556 1.924273 8 N 5.649569 6.199996 2.980568 2.947870 2.506854 9 N 2.566346 5.585022 5.317304 4.210810 5.164204 10 N 9.356016 11.598026 12.224689 11.763599 12.729023 11 C 6.848339 6.524437 4.474556 4.012541 3.153011 12 C 6.916853 6.805692 3.011921 4.247658 3.755424 13 C 4.689767 6.146911 2.790619 2.416790 2.488865 14 C 3.361563 4.917204 2.991575 1.376442 1.906189 15 C 3.715049 3.693700 2.421495 2.487967 2.935729 16 C 3.599892 2.338396 3.604963 2.809803 3.156737 17 C 4.695691 1.342226 3.992592 4.137891 4.382056 18 C 5.603876 2.405558 3.562679 5.052253 5.334613 19 C 5.807708 3.582651 2.341821 4.867297 5.124408 20 C 5.119096 4.061769 1.350629 3.805146 4.063246 21 C 2.869024 4.863592 3.256412 2.400541 3.206587 22 C 1.742666 5.001774 4.671532 2.913129 3.869965 23 C 1.714717 5.983945 7.059594 4.523085 5.441084 24 C 2.543111 6.106032 6.639581 4.952188 5.916473 25 C 3.989784 7.096892 7.678190 6.408663 7.374821 26 C 4.706869 8.059210 9.024336 7.374214 8.331596 27 C 6.082051 9.111346 10.059326 8.708559 9.671152 28 C 6.767723 9.313630 9.930223 9.180099 10.146273 29 C 6.299608 8.505213 8.730543 8.433374 9.386104 30 C 4.982864 7.368838 7.522576 7.048312 8.000129 31 C 8.198842 10.559393 11.183001 10.608366 11.574142 32 H 7.360151 6.791844 5.438338 4.591511 3.647647 33 H 7.421969 7.288265 2.757656 4.939309 4.599973 34 H 3.023033 2.592364 4.481790 2.430641 2.781900 35 H 6.223109 2.674101 4.491862 6.022680 6.354211 36 H 3.735021 5.607342 3.045994 3.327529 4.058107 37 H 2.446597 6.580445 8.095883 5.294295 6.157841 38 H 4.434277 8.161824 9.376230 7.229182 8.159208 39 H 6.779644 9.923219 11.079817 9.500621 10.453336 40 H 7.123280 8.915116 8.858466 9.049718 9.981885 41 H 4.918319 6.873714 6.585811 6.600805 7.521222 42 H 5.276692 6.504895 2.261496 3.352535 3.523524 43 H 4.703513 6.975525 3.834478 2.600437 2.705156 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185732 6.622382 6.151584 0.000000 10 N 15.683306 14.239283 13.681913 7.618349 0.000000 11 C 1.354596 1.321116 2.090491 7.815108 15.415070 12 C 1.322301 2.200080 1.340816 7.197105 14.605380 13 C 3.609925 2.432666 1.452858 4.910629 12.367682 14 C 4.481515 2.872430 2.438884 3.779965 11.382649 15 C 4.929216 3.741268 3.288775 3.587615 10.943386 16 C 5.553500 4.228381 4.209014 3.992864 11.062771 17 C 6.158054 5.194205 5.153917 4.760767 11.236725 18 C 6.438771 5.870753 5.529495 5.005437 11.054991 19 C 5.688264 5.371776 4.760334 4.974366 11.293928 20 C 4.773320 4.274037 3.541521 4.482598 11.393607 21 C 5.782194 4.334902 3.762777 2.408299 9.953454 22 C 7.086915 5.395306 5.048080 1.301417 8.877357 23 C 9.194629 7.255798 7.183832 2.306760 7.768978 24 C 9.303118 7.567961 7.258056 1.376907 6.866135 25 C 10.630409 8.981433 8.587109 2.459074 5.390405 26 C 11.808291 10.040075 9.744801 3.736849 4.831878 27 C 13.042194 11.342395 10.981895 4.876311 3.509263 28 C 13.216856 11.692509 11.194051 5.074426 2.595252 29 C 12.183992 10.806023 10.209684 4.228680 3.510613 30 C 10.857534 9.432643 8.869856 2.845150 4.833406 31 C 14.575513 13.098798 12.564720 6.476458 1.159756 32 H 2.150321 2.100299 3.131170 8.566747 16.166472 33 H 2.149884 3.228152 2.129233 7.344516 14.527657 34 H 5.853195 4.203166 4.460206 4.106146 11.182345 35 H 7.479637 6.953204 6.611665 5.421536 10.748789 36 H 6.033213 4.881980 4.038734 2.569385 9.724383 37 H 10.054826 8.033807 8.076883 3.349518 7.731843 38 H 11.850964 9.952674 9.787219 4.090811 5.633324 39 H 13.952028 12.179345 11.880546 5.838952 3.490690 40 H 12.500483 11.281365 10.589214 4.861725 3.493136 41 H 10.081106 8.808335 8.150732 2.477878 5.650069 42 H 3.933009 3.307388 2.068200 4.962136 12.158551 43 H 4.154894 2.792876 2.084976 5.128227 12.475202 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057802 3.615143 1.517752 0.000000 15 C 4.665108 4.126082 2.690409 1.569577 0.000000 16 C 5.054320 5.045614 3.894911 2.590702 1.480373 17 C 5.792005 5.752501 4.993722 3.828184 2.452385 18 C 6.371322 5.898898 5.311697 4.372464 2.813407 19 C 5.845612 4.983835 4.515360 3.891366 2.431948 20 C 4.893537 3.915300 3.184486 2.685755 1.470507 21 C 5.480906 4.795792 2.598839 1.469956 1.583598 22 C 6.613139 6.179073 3.885574 2.621547 2.680582 23 C 8.507389 8.409098 6.088380 4.795004 4.887524 24 C 8.799009 8.383119 6.045440 4.836616 4.720232 25 C 10.198403 9.654525 7.327715 6.190905 5.948863 26 C 11.285724 10.871166 8.492766 7.334805 7.188445 27 C 12.577081 12.064237 9.701469 8.585640 8.356038 28 C 12.885307 12.174725 9.894703 8.853114 8.478011 29 C 11.953524 11.108876 8.921410 7.939128 7.463969 30 C 10.589487 9.805582 7.594220 6.569976 6.133683 31 C 14.281626 13.511539 11.255707 10.248152 9.833344 32 H 1.080193 3.135937 4.463113 4.874480 5.434465 33 H 3.149947 1.079563 2.877022 4.063633 4.431890 34 H 5.117931 5.456193 4.160516 2.759676 2.220106 35 H 7.433610 6.950194 6.347365 5.370236 3.804049 36 H 5.954827 4.895087 2.757276 2.179012 2.211791 37 H 9.280665 9.332885 7.031753 5.736357 5.864529 38 H 11.217913 10.982652 8.579412 7.389063 7.384383 39 H 13.429650 12.999800 10.607471 9.477845 9.305275 40 H 12.378374 11.390161 9.314902 8.419286 7.845116 41 H 9.912723 9.000470 6.897941 5.947636 5.404897 42 H 4.145197 2.666202 1.086450 2.176199 2.903676 43 H 3.903793 3.175359 1.093047 2.120813 3.559835 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770734 2.379688 1.349505 0.000000 20 C 2.440750 2.731049 2.351353 1.335196 0.000000 21 C 2.639736 3.731209 4.051685 3.634808 2.644964 22 C 3.101241 4.133177 4.636615 4.574358 3.861515 23 C 4.748681 5.587734 6.304123 6.610851 6.126783 24 C 4.820609 5.534809 5.942058 6.128632 5.730799 25 C 6.057956 6.586180 6.798647 7.010556 6.774645 26 C 7.172775 7.701370 8.023815 8.331808 8.101824 27 C 8.361943 8.778713 8.965422 9.276357 9.148152 28 C 8.594905 8.893743 8.852332 9.085095 9.063466 29 C 7.698802 7.957252 7.766939 7.897486 7.906138 30 C 6.390269 6.753595 6.663980 6.770676 6.674837 31 C 9.951882 10.174515 10.047435 10.284460 10.336626 32 H 5.584046 6.248891 6.956109 6.584473 5.737118 33 H 5.523371 6.140139 6.039584 4.948756 3.931287 34 H 1.082030 2.111658 3.398283 3.852578 3.429414 35 H 3.306665 2.186946 1.088400 2.159651 3.326932 36 H 3.479175 4.384188 4.366760 3.691866 2.712020 37 H 5.576879 6.360736 7.164753 7.577320 7.136772 38 H 7.271062 7.890295 8.394323 8.754694 8.444487 39 H 9.246320 9.673006 9.930984 10.292258 10.156024 40 H 8.159578 8.315264 7.938262 7.993787 8.096935 41 H 5.799181 6.123797 5.879608 5.861466 5.785055 42 H 4.303934 5.246192 5.267683 4.263368 2.959872 43 H 4.681599 5.881401 6.294673 5.548314 4.218425 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540012 1.475885 0.000000 26 C 6.093397 4.721549 3.030111 2.508630 1.400382 27 C 7.278539 5.973940 4.411368 3.779826 2.421907 28 C 7.449888 6.309356 5.210816 4.270903 2.795154 29 C 6.489520 5.520477 4.950541 3.764978 2.421746 30 C 5.130018 4.135593 3.768225 2.485830 1.399849 31 C 8.828072 7.727498 6.622266 5.706386 4.230650 32 H 6.306793 7.326946 9.050529 9.462732 10.891035 33 H 5.012071 6.463530 8.798374 8.610860 9.787096 34 H 2.964109 3.082727 4.318832 4.694236 6.024111 35 H 4.879203 5.269263 6.686475 6.235609 6.900144 36 H 1.085153 2.128072 4.478494 3.909079 4.945374 37 H 4.932031 3.482942 1.080072 2.210753 2.943493 38 H 6.288639 4.841097 2.739093 2.738035 2.162194 39 H 8.220134 6.866031 5.073353 4.653928 3.404737 40 H 6.950216 6.156213 5.889924 4.632596 3.404626 41 H 4.479536 3.740983 4.033409 2.677372 2.146821 42 H 2.758502 4.154250 6.488571 6.216927 7.366924 43 H 3.075847 4.110077 6.089249 6.142228 7.427008 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454822 3.721374 32 H 11.920407 13.238155 13.615089 12.733353 11.359458 33 H 11.057744 12.182157 12.177361 11.042197 9.794331 34 H 6.994757 8.256946 8.663573 7.911296 6.584045 35 H 8.078817 8.898853 8.693167 7.617580 6.647451 36 H 6.249349 7.317699 7.317621 6.245718 4.958557 37 H 2.924276 4.254501 5.284140 5.303615 4.303890 38 H 1.084380 2.131483 3.384946 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609840 9.729642 9.773449 8.703629 7.437241 43 H 8.496291 9.720384 9.999831 9.115113 7.800424 31 32 33 34 35 31 C 0.000000 32 H 15.024423 0.000000 33 H 13.466163 4.165298 0.000000 34 H 10.051930 5.513861 6.078184 0.000000 35 H 9.798470 7.985788 7.036760 4.190485 0.000000 36 H 8.635300 6.878199 4.878371 3.973539 5.126647 37 H 6.624225 9.745084 9.776400 5.020596 7.487403 38 H 4.583604 11.783131 11.263382 6.933079 8.520506 39 H 2.674758 14.053469 13.154440 9.060927 9.851903 40 H 2.675944 13.200014 11.229109 8.494949 7.712088 41 H 4.597454 10.727458 8.922339 6.146791 5.894502 42 H 11.080962 5.194392 2.573180 4.780665 6.249052 43 H 11.362365 4.810604 3.530625 4.759367 7.313354 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588352 2.281586 0.000000 39 H 8.308009 4.708996 2.455021 0.000000 40 H 6.575940 6.321258 4.955649 4.301348 0.000000 41 H 4.178262 4.774439 4.294951 4.954973 2.477011 42 H 2.494203 7.495644 8.824415 10.685727 8.980916 43 H 3.216657 6.968736 8.502626 10.572997 9.570426 41 42 43 41 H 0.000000 42 H 6.641628 0.000000 43 H 7.199669 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248751 0.0642518 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8919388703 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8578217627 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000007 -0.000004 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 104. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1914 1855. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2294 1528. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001562 -0.000000272 0.000000120 2 9 -0.000000193 -0.000002292 -0.000000080 3 9 -0.000001327 0.000001060 -0.000000036 4 8 0.000001257 0.000000597 0.000000152 5 1 0.000001579 0.000000597 0.000000122 6 7 0.000000219 0.000001795 0.000000101 7 7 0.000001146 0.000001169 0.000000084 8 7 0.000000551 0.000001729 0.000000211 9 7 0.000000034 -0.000000018 0.000000029 10 7 -0.000001455 -0.000001402 -0.000000189 11 6 0.000001117 0.000001420 0.000000181 12 6 -0.000000071 0.000001944 -0.000000037 13 6 0.000000230 0.000001713 0.000000166 14 6 0.000000458 0.000000814 0.000000011 15 6 -0.000000162 0.000000138 -0.000000117 16 6 0.000000054 -0.000000737 -0.000000018 17 6 -0.000000450 -0.000001405 -0.000000165 18 6 -0.000001306 -0.000001257 -0.000000104 19 6 -0.000001640 -0.000000496 -0.000000032 20 6 -0.000001278 0.000000210 -0.000000183 21 6 0.000000051 0.000000534 0.000000159 22 6 0.000000530 0.000000117 -0.000000060 23 6 0.000001354 -0.000000667 0.000000041 24 6 0.000000425 -0.000000442 0.000000044 25 6 0.000000109 -0.000000606 -0.000000027 26 6 0.000000600 -0.000000955 -0.000000051 27 6 0.000000201 -0.000001154 -0.000000015 28 6 -0.000000709 -0.000001086 -0.000000141 29 6 -0.000001230 -0.000000698 -0.000000140 30 6 -0.000000817 -0.000000604 -0.000000111 31 6 -0.000001193 -0.000001192 0.000000008 32 1 0.000001495 0.000001082 0.000000168 33 1 -0.000000649 0.000002355 0.000000095 34 1 0.000000785 -0.000001043 -0.000000053 35 1 -0.000001823 -0.000001823 -0.000000176 36 1 -0.000000528 0.000001068 0.000000019 37 1 0.000001822 -0.000001013 0.000000066 38 1 0.000001286 -0.000001047 0.000000028 39 1 0.000000577 -0.000001392 -0.000000026 40 1 -0.000001946 -0.000000624 -0.000000150 41 1 -0.000001229 -0.000000285 -0.000000106 42 1 -0.000000323 0.000001995 0.000000056 43 1 0.000000890 0.000002172 0.000000156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002355 RMS 0.000000918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000040 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= -4.09D-11 DEPred=-3.25D-11 R= 1.26D+00 Trust test= 1.26D+00 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-2.97003053D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99651179D-03 Quartic linear search produced a step of -0.16616. Iteration 1 RMS(Cart)= 0.00000803 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 0.00000 -0.00000 -0.00000 3.29316 R2 3.24035 0.00000 -0.00000 -0.00000 -0.00000 3.24035 R3 2.53644 -0.00000 -0.00000 0.00000 -0.00000 2.53644 R4 2.55232 -0.00000 -0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 0.00000 -0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 -0.00000 0.00000 -0.00000 0.00000 2.60110 R7 2.55982 -0.00000 0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 -0.00000 0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 -0.00000 -0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 -0.00000 -0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R14 2.60198 0.00000 -0.00000 0.00000 0.00000 2.60198 R15 2.19162 -0.00000 -0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 -0.00000 0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 -0.00000 -0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 -0.00000 0.00000 -0.00000 0.00000 2.05309 R20 2.06556 0.00000 -0.00000 0.00000 0.00000 2.06556 R21 2.96607 0.00000 -0.00000 0.00000 -0.00000 2.96607 R22 2.77781 0.00000 0.00000 -0.00000 0.00000 2.77781 R23 2.79750 0.00000 0.00000 -0.00000 0.00000 2.79750 R24 2.77886 -0.00000 0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 0.00000 0.00000 0.00000 0.00000 2.99257 R26 2.54414 -0.00000 -0.00000 0.00000 -0.00000 2.54414 R27 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R28 2.73954 0.00000 0.00000 -0.00000 0.00000 2.73954 R29 2.55020 -0.00000 -0.00000 0.00000 -0.00000 2.55020 R30 2.05678 -0.00000 -0.00000 0.00000 -0.00000 2.05678 R31 2.52315 -0.00000 -0.00000 -0.00000 -0.00000 2.52315 R32 2.79137 -0.00000 -0.00000 -0.00000 -0.00000 2.79137 R33 2.05064 -0.00000 0.00000 -0.00000 0.00000 2.05064 R34 2.58389 0.00000 -0.00000 0.00000 0.00000 2.58389 R35 2.04104 0.00000 -0.00000 0.00000 0.00000 2.04104 R36 2.78902 0.00000 -0.00000 0.00000 -0.00000 2.78902 R37 2.64634 -0.00000 -0.00000 0.00000 -0.00000 2.64634 R38 2.64533 -0.00000 -0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04918 0.00000 -0.00000 0.00000 0.00000 2.04918 R41 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R42 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R43 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R44 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R47 2.04723 0.00000 -0.00000 0.00000 0.00000 2.04723 A1 1.55370 0.00000 -0.00000 0.00000 0.00000 1.55370 A2 1.86579 -0.00000 0.00000 -0.00000 0.00000 1.86579 A3 1.79392 -0.00000 -0.00000 -0.00000 -0.00000 1.79392 A4 1.79324 -0.00000 0.00000 -0.00000 -0.00000 1.79324 A5 1.90961 -0.00000 -0.00000 0.00000 0.00000 1.90961 A6 2.09550 0.00000 -0.00000 -0.00000 -0.00000 2.09550 A7 2.27783 0.00000 0.00000 -0.00000 0.00000 2.27783 A8 1.94999 0.00000 -0.00000 0.00000 0.00000 1.94999 A9 2.00108 0.00000 0.00000 0.00000 0.00000 2.00108 A10 2.15832 -0.00000 -0.00000 -0.00000 -0.00000 2.15832 A11 2.12379 -0.00000 -0.00000 -0.00000 -0.00000 2.12379 A12 1.92690 0.00000 0.00000 0.00000 0.00000 1.92690 A13 2.21214 0.00000 -0.00000 0.00000 0.00000 2.21214 A14 2.14415 -0.00000 0.00000 -0.00000 -0.00000 2.14415 A15 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A16 1.88853 -0.00000 -0.00000 -0.00000 -0.00000 1.88853 A17 1.90492 -0.00000 -0.00000 -0.00000 -0.00000 1.90492 A18 1.96016 -0.00000 -0.00000 -0.00000 -0.00000 1.96016 A19 1.87680 0.00000 0.00000 0.00000 0.00000 1.87680 A20 1.90688 0.00000 -0.00000 0.00000 -0.00000 1.90688 A21 1.97487 0.00000 0.00000 0.00000 0.00000 1.97487 A22 2.00859 0.00000 0.00000 -0.00000 0.00000 2.00859 A23 2.00633 0.00000 -0.00000 0.00000 0.00000 2.00633 A24 2.11608 -0.00000 -0.00000 0.00000 0.00000 2.11608 A25 2.10963 -0.00000 -0.00000 -0.00000 -0.00000 2.10962 A26 2.02925 0.00000 0.00000 0.00000 0.00000 2.02926 A27 2.16578 0.00000 0.00000 -0.00000 0.00000 2.16578 A28 1.94794 -0.00000 -0.00000 -0.00000 -0.00000 1.94794 A29 2.07592 0.00000 -0.00000 0.00000 -0.00000 2.07592 A30 2.09364 -0.00000 -0.00000 -0.00000 -0.00000 2.09364 A31 2.09936 -0.00000 -0.00000 -0.00000 -0.00000 2.09936 A32 2.08174 0.00000 -0.00000 0.00000 0.00000 2.08174 A33 2.10196 0.00000 0.00000 0.00000 0.00000 2.10196 A34 2.10946 -0.00000 0.00000 -0.00000 -0.00000 2.10946 A35 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A36 2.08154 -0.00000 -0.00000 -0.00000 -0.00000 2.08154 A37 2.03167 0.00000 -0.00000 0.00000 -0.00000 2.03167 A38 2.06487 0.00000 0.00000 -0.00000 0.00000 2.06487 A39 2.17064 -0.00000 0.00000 -0.00000 0.00000 2.17064 A40 2.13431 0.00000 0.00000 -0.00000 0.00000 2.13431 A41 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 A42 2.11820 -0.00000 0.00000 0.00000 0.00000 2.11820 A43 2.09611 0.00000 -0.00000 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0.00000 0.00000 -0.00873 D4 3.12197 -0.00000 -0.00000 -0.00000 -0.00000 3.12197 D5 -0.84940 0.00000 0.00000 -0.00000 0.00000 -0.84940 D6 1.68805 0.00000 0.00000 -0.00000 0.00000 1.68805 D7 2.91110 0.00000 0.00000 -0.00000 0.00000 2.91110 D8 -0.00816 0.00000 0.00000 0.00000 0.00000 -0.00816 D9 3.13412 0.00000 0.00000 0.00000 0.00000 3.13412 D10 0.00732 -0.00000 -0.00000 -0.00000 -0.00000 0.00732 D11 -3.13052 -0.00000 -0.00000 -0.00000 -0.00000 -3.13052 D12 -0.00058 -0.00000 -0.00000 -0.00000 -0.00000 -0.00058 D13 3.11970 0.00000 0.00000 -0.00000 0.00000 3.11970 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13673 0.00000 -0.00000 -0.00000 -0.00000 -3.13673 D16 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D17 3.13350 0.00000 0.00000 0.00000 0.00000 3.13350 D18 -3.12184 0.00000 -0.00000 0.00000 0.00000 -3.12184 D19 0.01617 -0.00000 0.00000 -0.00000 0.00000 0.01617 D20 -0.84256 -0.00000 -0.00000 0.00000 -0.00000 -0.84256 D21 -2.99357 -0.00000 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-6.899377D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695278 5.257324 7.294689 2 9 0 -1.100810 8.022649 3.890979 3 9 0 3.912789 9.708386 3.997496 4 8 0 3.114903 5.640132 4.848034 5 1 0 3.295267 5.419606 3.912553 6 7 0 5.250494 7.453947 0.932556 7 7 0 4.383836 6.031070 2.448326 8 7 0 4.972030 7.081508 3.069422 9 7 0 2.056585 7.510313 8.469265 10 7 0 -0.504577 9.396270 15.391899 11 6 0 4.574696 6.304214 1.169924 12 6 0 5.477664 7.916558 2.150285 13 6 0 4.954538 7.172635 4.519314 14 6 0 3.552130 6.930097 5.046571 15 6 0 2.440548 8.033168 4.940785 16 6 0 1.079872 7.561369 4.598044 17 6 0 0.133641 8.438806 4.214269 18 6 0 0.374064 9.858606 4.381614 19 6 0 1.662496 10.257969 4.341397 20 6 0 2.679071 9.399447 4.452134 21 6 0 3.098844 7.552776 6.298598 22 6 0 2.318443 6.883481 7.359221 23 6 0 1.041571 5.476946 8.864621 24 6 0 1.332566 6.725915 9.338972 25 6 0 0.939176 7.282749 10.647947 26 6 0 0.403055 6.470690 11.655024 27 6 0 0.027901 7.009346 12.875157 28 6 0 0.191231 8.379802 13.107610 29 6 0 0.732452 9.200513 12.112290 30 6 0 1.102094 8.651017 10.894676 31 6 0 -0.193586 8.942242 14.371029 32 1 0 4.213565 5.650007 0.389915 33 1 0 5.989131 8.831501 2.408618 34 1 0 0.850603 6.506689 4.674693 35 1 0 -0.454837 10.488574 4.698912 36 1 0 3.738283 8.328404 6.707347 37 1 0 0.478282 4.686889 9.339038 38 1 0 0.285173 5.404500 11.496208 39 1 0 -0.385018 6.373627 13.649987 40 1 0 0.859552 10.261547 12.294731 41 1 0 1.521812 9.280143 10.118992 42 1 0 5.338641 8.148604 4.802729 43 1 0 5.601552 6.395960 4.935126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200997 0.000000 3 F 5.966640 5.290484 0.000000 4 O 2.854470 4.936049 4.232107 0.000000 5 H 3.745016 5.108991 4.333841 0.977900 0.000000 6 N 7.611928 7.029563 4.033089 4.814732 4.103881 7 N 5.595915 6.010739 4.018018 2.742558 1.924274 8 N 5.649569 6.200006 2.980570 2.947871 2.506855 9 N 2.566346 5.585010 5.317306 4.210810 5.164205 10 N 9.356017 11.597995 12.224687 11.763600 12.729024 11 C 6.848341 6.524456 4.474558 4.012542 3.153012 12 C 6.916854 6.805702 3.011921 4.247659 3.755425 13 C 4.689766 6.146915 2.790622 2.416791 2.488865 14 C 3.361563 4.917206 2.991576 1.376442 1.906189 15 C 3.715051 3.693700 2.421496 2.487967 2.935730 16 C 3.599895 2.338395 3.604963 2.809804 3.156742 17 C 4.695692 1.342226 3.992591 4.137893 4.382063 18 C 5.603875 2.405558 3.562679 5.052254 5.334619 19 C 5.807707 3.582651 2.341821 4.867297 5.124412 20 C 5.119097 4.061769 1.350629 3.805146 4.063248 21 C 2.869024 4.863589 3.256414 2.400541 3.206588 22 C 1.742666 5.001769 4.671534 2.913130 3.869966 23 C 1.714717 5.983938 7.059596 4.523086 5.441085 24 C 2.543111 6.106019 6.639582 4.952189 5.916474 25 C 3.989784 7.096873 7.678190 6.408664 7.374822 26 C 4.706869 8.059192 9.024336 7.374215 8.331597 27 C 6.082051 9.111323 10.059326 8.708560 9.671153 28 C 6.767723 9.313603 9.930222 9.180100 10.146273 29 C 6.299608 8.505184 8.730542 8.433374 9.386104 30 C 4.982864 7.368813 7.522575 7.048312 8.000129 31 C 8.198842 10.559363 11.183000 10.608367 11.574142 32 H 7.360154 6.791867 5.438341 4.591512 3.647648 33 H 7.421968 7.288271 2.757654 4.939309 4.599973 34 H 3.023039 2.592365 4.481790 2.430643 2.781904 35 H 6.223105 2.674102 4.491862 6.022679 6.354217 36 H 3.735021 5.607337 3.045996 3.327529 4.058108 37 H 2.446597 6.580439 8.095885 5.294295 6.157842 38 H 4.434278 8.161811 9.376232 7.229185 8.159210 39 H 6.779644 9.923198 11.079817 9.500623 10.453338 40 H 7.123280 8.915085 8.858463 9.049717 9.981884 41 H 4.918318 6.873688 6.585809 6.600804 7.521221 42 H 5.276690 6.504896 2.261498 3.352535 3.523524 43 H 4.703510 6.975529 3.834480 2.600438 2.705157 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185732 6.622383 6.151584 0.000000 10 N 15.683305 14.239285 13.681914 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815110 15.415071 12 C 1.322301 2.200081 1.340816 7.197105 14.605379 13 C 3.609925 2.432666 1.452858 4.910628 12.367684 14 C 4.481515 2.872431 2.438884 3.779966 11.382649 15 C 4.929219 3.741272 3.288777 3.587614 10.943381 16 C 5.553506 4.228390 4.209019 3.992860 11.062760 17 C 6.158066 5.194219 5.153925 4.760757 11.236702 18 C 6.438785 5.870767 5.529503 5.005422 11.054961 19 C 5.688275 5.371787 4.760340 4.974356 11.293907 20 C 4.773324 4.274043 3.541524 4.482595 11.393598 21 C 5.782194 4.334904 3.762777 2.408298 9.953454 22 C 7.086916 5.395308 5.048080 1.301417 8.877357 23 C 9.194630 7.255800 7.183833 2.306760 7.768979 24 C 9.303119 7.567963 7.258057 1.376907 6.866135 25 C 10.630409 8.981435 8.587109 2.459074 5.390406 26 C 11.808293 10.040078 9.744803 3.736849 4.831879 27 C 13.042195 11.342398 10.981896 4.876311 3.509264 28 C 13.216856 11.692511 11.194052 5.074426 2.595252 29 C 12.183991 10.806025 10.209684 4.228680 3.510613 30 C 10.857534 9.432644 8.869856 2.845150 4.833406 31 C 14.575513 13.098800 12.564721 6.476458 1.159755 32 H 2.150321 2.100299 3.131170 8.566749 16.166474 33 H 2.149884 3.228152 2.129233 7.344515 14.527656 34 H 5.853198 4.203173 4.460209 4.106145 11.182338 35 H 7.479653 6.953218 6.611672 5.421516 10.748748 36 H 6.033214 4.881981 4.038734 2.569385 9.724384 37 H 10.054828 8.033809 8.076884 3.349518 7.731844 38 H 11.850966 9.952678 9.787221 4.090811 5.633324 39 H 13.952030 12.179348 11.880547 5.838952 3.490691 40 H 12.500481 11.281366 10.589214 4.861725 3.493136 41 H 10.081105 8.808336 8.150732 2.477878 5.650069 42 H 3.933009 3.307388 2.068199 4.962136 12.158552 43 H 4.154894 2.792875 2.084976 5.128226 12.475206 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057803 3.615143 1.517752 0.000000 15 C 4.665111 4.126083 2.690408 1.569577 0.000000 16 C 5.054329 5.045617 3.894913 2.590703 1.480374 17 C 5.792020 5.752509 4.993725 3.828185 2.452385 18 C 6.371339 5.898907 5.311698 4.372464 2.813406 19 C 5.845625 4.983842 4.515360 3.891365 2.431948 20 C 4.893544 3.915302 3.184486 2.685755 1.470507 21 C 5.480907 4.795792 2.598838 1.469956 1.583599 22 C 6.613141 6.179073 3.885573 2.621547 2.680583 23 C 8.507392 8.409099 6.088380 4.795004 4.887525 24 C 8.799011 8.383119 6.045440 4.836617 4.720231 25 C 10.198405 9.654525 7.327715 6.190905 5.948861 26 C 11.285727 10.871166 8.492766 7.334806 7.188443 27 C 12.577084 12.064237 9.701470 8.585641 8.356035 28 C 12.885308 12.174725 9.894704 8.853114 8.478007 29 C 11.953525 11.108875 8.921411 7.939128 7.463964 30 C 10.589488 9.805581 7.594220 6.569975 6.133678 31 C 14.281627 13.511539 11.255709 10.248153 9.833340 32 H 1.080193 3.135937 4.463112 4.874481 5.434470 33 H 3.149947 1.079563 2.877022 4.063632 4.431889 34 H 5.117937 5.456195 4.160518 2.759677 2.220106 35 H 7.433628 6.950203 6.347365 5.370234 3.804047 36 H 5.954829 4.895087 2.757275 2.179012 2.211791 37 H 9.280667 9.332886 7.031753 5.736358 5.864529 38 H 11.217916 10.982653 8.579413 7.389064 7.384383 39 H 13.429652 12.999801 10.607472 9.477846 9.305272 40 H 12.378373 11.390159 9.314902 8.419286 7.845110 41 H 9.912723 9.000468 6.897941 5.947635 5.404891 42 H 4.145197 2.666202 1.086450 2.176198 2.903674 43 H 3.903793 3.175359 1.093047 2.120813 3.559835 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770734 2.379688 1.349505 0.000000 20 C 2.440750 2.731049 2.351352 1.335196 0.000000 21 C 2.639736 3.731207 4.051679 3.634804 2.644964 22 C 3.101240 4.133173 4.636607 4.574352 3.861515 23 C 4.748681 5.587730 6.304115 6.610846 6.126783 24 C 4.820605 5.534798 5.942043 6.128622 5.730797 25 C 6.057950 6.586165 6.798627 7.010542 6.774640 26 C 7.172770 7.701356 8.023797 8.331795 8.101820 27 C 8.361936 8.778696 8.965399 9.276341 9.148147 28 C 8.594895 8.893722 8.852305 9.085076 9.063458 29 C 7.698791 7.957229 7.766910 7.897466 7.906129 30 C 6.390258 6.753575 6.663954 6.770658 6.674829 31 C 9.951871 10.174492 10.047406 10.284439 10.336618 32 H 5.584056 6.248909 6.956129 6.584488 5.737125 33 H 5.523372 6.140143 6.039589 4.948759 3.931287 34 H 1.082030 2.111658 3.398283 3.852578 3.429414 35 H 3.306665 2.186946 1.088400 2.159651 3.326932 36 H 3.479174 4.384184 4.366752 3.691860 2.712019 37 H 5.576879 6.360732 7.164746 7.577316 7.136772 38 H 7.271059 7.890285 8.394308 8.754684 8.444485 39 H 9.246313 9.672990 9.930963 10.292243 10.156019 40 H 8.159565 8.315239 7.938230 7.993764 8.096925 41 H 5.799169 6.123775 5.879580 5.861445 5.785046 42 H 4.303934 5.246192 5.267681 4.263366 2.959871 43 H 4.681601 5.881403 6.294674 5.548314 4.218425 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540012 1.475885 0.000000 26 C 6.093397 4.721549 3.030112 2.508630 1.400382 27 C 7.278539 5.973941 4.411368 3.779826 2.421907 28 C 7.449888 6.309356 5.210816 4.270903 2.795154 29 C 6.489519 5.520477 4.950541 3.764978 2.421746 30 C 5.130017 4.135593 3.768224 2.485830 1.399849 31 C 8.828072 7.727499 6.622267 5.706386 4.230651 32 H 6.306795 7.326948 9.050532 9.462735 10.891037 33 H 5.012069 6.463529 8.798373 8.610859 9.787095 34 H 2.964111 3.082728 4.318835 4.694235 6.024108 35 H 4.879195 5.269252 6.686463 6.235589 6.900116 36 H 1.085153 2.128072 4.478494 3.909079 4.945375 37 H 4.932031 3.482942 1.080072 2.210753 2.943493 38 H 6.288639 4.841098 2.739094 2.738035 2.162194 39 H 8.220134 6.866031 5.073354 4.653929 3.404737 40 H 6.950215 6.156213 5.889923 4.632596 3.404626 41 H 4.479535 3.740982 4.033408 2.677372 2.146821 42 H 2.758500 4.154249 6.488570 6.216927 7.366924 43 H 3.075845 4.110075 6.089248 6.142228 7.427009 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920410 13.238158 13.615091 12.733354 11.359459 33 H 11.057744 12.182157 12.177360 11.042195 9.794329 34 H 6.994756 8.256943 8.663568 7.911289 6.584040 35 H 8.078791 8.898822 8.693131 7.617541 6.647416 36 H 6.249349 7.317700 7.317622 6.245719 4.958558 37 H 2.924276 4.254501 5.284140 5.303615 4.303889 38 H 1.084380 2.131483 3.384947 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609840 9.729643 9.773450 8.703629 7.437242 43 H 8.496292 9.720386 9.999834 9.115115 7.800425 31 32 33 34 35 31 C 0.000000 32 H 15.024425 0.000000 33 H 13.466162 4.165298 0.000000 34 H 10.051924 5.513868 6.078184 0.000000 35 H 9.798431 7.985810 7.036765 4.190485 0.000000 36 H 8.635301 6.878201 4.878369 3.973540 5.126636 37 H 6.624226 9.745088 9.776400 5.020599 7.487391 38 H 4.583604 11.783135 11.263382 6.933080 8.520484 39 H 2.674758 14.053473 13.154440 9.060925 9.851873 40 H 2.675944 13.200014 11.229107 8.494941 7.712045 41 H 4.597454 10.727458 8.922337 6.146784 5.894465 42 H 11.080964 5.194392 2.573179 4.780665 6.249049 43 H 11.362369 4.810603 3.530626 4.759370 7.313352 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588352 2.281587 0.000000 39 H 8.308009 4.708997 2.455021 0.000000 40 H 6.575941 6.321258 4.955649 4.301348 0.000000 41 H 4.178262 4.774438 4.294951 4.954973 2.477011 42 H 2.494201 7.495643 8.824415 10.685728 8.980917 43 H 3.216656 6.968734 8.502627 10.572999 9.570429 41 42 43 41 H 0.000000 42 H 6.641628 0.000000 43 H 7.199670 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248751 0.0642519 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8919759696 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8578588618 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1640. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3339 1232. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 619. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2838 1369. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001538 -0.000000224 0.000000053 2 9 -0.000000203 -0.000002308 -0.000000195 3 9 -0.000001365 0.000000987 -0.000000067 4 8 0.000001313 0.000000602 0.000000135 5 1 0.000001576 0.000000613 0.000000126 6 7 0.000000271 0.000001682 0.000000208 7 7 0.000001066 0.000001211 0.000000112 8 7 0.000000549 0.000001747 0.000000252 9 7 0.000000032 0.000000024 -0.000000047 10 7 -0.000001418 -0.000001454 -0.000000174 11 6 0.000001081 0.000001442 0.000000018 12 6 -0.000000070 0.000001994 -0.000000071 13 6 0.000000294 0.000001735 0.000000175 14 6 0.000000475 0.000000830 0.000000074 15 6 -0.000000205 0.000000208 -0.000000126 16 6 0.000000139 -0.000000844 0.000000083 17 6 -0.000000507 -0.000001316 0.000000001 18 6 -0.000001391 -0.000001385 -0.000000280 19 6 -0.000001721 -0.000000385 -0.000000215 20 6 -0.000001025 0.000000164 0.000000184 21 6 0.000000052 0.000000519 0.000000125 22 6 0.000000446 0.000000109 -0.000000014 23 6 0.000001286 -0.000000669 0.000000018 24 6 0.000000490 -0.000000472 0.000000078 25 6 0.000000059 -0.000000626 -0.000000024 26 6 0.000000567 -0.000000953 -0.000000008 27 6 0.000000168 -0.000001201 -0.000000064 28 6 -0.000000699 -0.000001086 -0.000000138 29 6 -0.000001166 -0.000000708 -0.000000155 30 6 -0.000000839 -0.000000528 -0.000000089 31 6 -0.000001183 -0.000001146 -0.000000026 32 1 0.000001473 0.000001084 0.000000170 33 1 -0.000000654 0.000002315 0.000000088 34 1 0.000000790 -0.000000978 -0.000000013 35 1 -0.000001850 -0.000001808 -0.000000282 36 1 -0.000000475 0.000001002 -0.000000000 37 1 0.000001816 -0.000001010 0.000000075 38 1 0.000001271 -0.000001048 0.000000017 39 1 0.000000575 -0.000001391 -0.000000027 40 1 -0.000001908 -0.000000627 -0.000000131 41 1 -0.000001206 -0.000000290 -0.000000082 42 1 -0.000000302 0.000002004 0.000000053 43 1 0.000000857 0.000002183 0.000000184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002315 RMS 0.000000914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000066 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= 2.86D-11 DEPred=-6.90D-12 R=-4.15D+00 Trust test=-4.15D+00 RLast= 2.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-1.19169433D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99651191D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005474 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 0.00000 -0.00000 -0.00000 3.29316 R2 3.24035 -0.00000 0.00000 0.00000 0.00000 3.24035 R3 2.53644 0.00000 0.00000 0.00000 0.00000 2.53644 R4 2.55232 -0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 -0.00000 0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 -0.00000 0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 -0.00000 0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 0.00000 0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R15 2.19162 -0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 -0.00000 0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 -0.00000 0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 -0.00000 0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R21 2.96607 -0.00000 0.00000 0.00001 0.00001 2.96608 R22 2.77781 -0.00000 0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 -0.00000 0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 -0.00000 0.00000 -0.00000 -0.00000 2.77885 R25 2.99257 0.00000 0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R27 2.04474 0.00000 0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 -0.00000 0.00000 -0.00000 -0.00000 2.73954 R29 2.55020 0.00000 0.00000 0.00000 0.00000 2.55020 R30 2.05678 -0.00000 0.00000 0.00000 0.00000 2.05678 R31 2.52315 0.00000 0.00000 0.00000 0.00000 2.52316 R32 2.79137 -0.00000 0.00000 -0.00000 -0.00000 2.79137 R33 2.05064 -0.00000 0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R36 2.78902 0.00000 0.00000 0.00000 0.00000 2.78902 R37 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R38 2.64533 0.00000 0.00000 0.00000 0.00000 2.64533 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R41 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R42 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R43 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R44 2.71270 0.00000 0.00000 -0.00000 -0.00000 2.71270 R45 2.61928 0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R47 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.55370 0.00000 0.00000 0.00000 0.00000 1.55370 A2 1.86579 -0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79392 0.00000 0.00000 0.00000 0.00000 1.79392 A4 1.79324 -0.00000 0.00000 0.00000 0.00000 1.79324 A5 1.90961 -0.00000 0.00000 -0.00000 -0.00000 1.90961 A6 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A7 2.27783 0.00000 0.00000 -0.00000 -0.00000 2.27783 A8 1.94999 -0.00000 0.00000 0.00000 0.00000 1.94999 A9 2.00108 0.00000 0.00000 -0.00000 -0.00000 2.00108 A10 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A11 2.12379 -0.00000 0.00000 0.00000 0.00000 2.12379 A12 1.92690 0.00000 0.00000 0.00000 0.00000 1.92690 A13 2.21214 0.00000 0.00000 -0.00000 -0.00000 2.21214 A14 2.14415 -0.00000 0.00000 0.00000 0.00000 2.14415 A15 1.92600 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A16 1.88853 -0.00000 0.00000 0.00000 0.00000 1.88853 A17 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A18 1.96016 0.00000 0.00000 0.00000 0.00000 1.96016 A19 1.87680 -0.00000 0.00000 -0.00000 -0.00000 1.87680 A20 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A21 1.97487 0.00000 0.00000 -0.00000 -0.00000 1.97486 A22 2.00859 -0.00000 0.00000 -0.00000 -0.00000 2.00859 A23 2.00633 -0.00000 0.00000 -0.00000 -0.00000 2.00633 A24 2.11608 -0.00000 0.00000 0.00000 0.00000 2.11609 A25 2.10962 -0.00000 0.00000 0.00001 0.00001 2.10963 A26 2.02926 -0.00000 0.00000 -0.00001 -0.00001 2.02925 A27 2.16578 0.00000 0.00000 -0.00000 -0.00000 2.16577 A28 1.94794 -0.00000 0.00000 0.00000 0.00000 1.94794 A29 2.07592 -0.00000 0.00000 0.00001 0.00001 2.07593 A30 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A31 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A32 2.08174 -0.00000 0.00000 0.00000 0.00000 2.08174 A33 2.10196 -0.00000 0.00000 -0.00000 -0.00000 2.10196 A34 2.10946 -0.00000 0.00000 -0.00000 -0.00000 2.10946 A35 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A36 2.08154 0.00000 0.00000 0.00000 0.00000 2.08154 A37 2.03167 -0.00000 0.00000 0.00000 0.00000 2.03167 A38 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06486 A39 2.17064 0.00000 0.00000 -0.00000 -0.00000 2.17064 A40 2.13431 -0.00000 0.00000 -0.00000 -0.00000 2.13430 A41 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 A42 2.11820 -0.00000 0.00000 -0.00000 -0.00000 2.11819 A43 2.09611 0.00000 0.00000 0.00001 0.00001 2.09611 A44 2.19267 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2.10186 A63 2.07350 -0.00000 0.00000 -0.00000 -0.00000 2.07350 A64 2.08904 -0.00000 0.00000 -0.00000 -0.00000 2.08904 A65 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A66 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A67 2.09603 0.00000 0.00000 -0.00000 -0.00000 2.09603 A68 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A69 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A70 2.08932 -0.00000 0.00000 0.00000 0.00000 2.08932 A71 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A72 2.09970 0.00000 0.00000 -0.00000 -0.00000 2.09970 A73 2.10749 -0.00000 0.00000 -0.00000 -0.00000 2.10749 A74 2.07889 0.00000 0.00000 0.00000 0.00000 2.07889 A75 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 A76 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 A77 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00773 0.00000 0.00000 0.00000 0.00000 0.00774 D2 3.13444 -0.00000 0.00000 -0.00000 -0.00000 3.13444 D3 -0.00873 -0.00000 0.00000 -0.00000 -0.00000 -0.00873 D4 3.12197 0.00000 0.00000 0.00000 0.00000 3.12198 D5 -0.84940 0.00000 0.00000 -0.00001 -0.00001 -0.84941 D6 1.68805 -0.00000 0.00000 -0.00002 -0.00002 1.68803 D7 2.91110 0.00000 0.00000 -0.00002 -0.00002 2.91109 D8 -0.00816 -0.00000 0.00000 -0.00000 -0.00000 -0.00816 D9 3.13412 -0.00000 0.00000 -0.00000 -0.00000 3.13411 D10 0.00732 0.00000 0.00000 0.00000 0.00000 0.00732 D11 -3.13052 -0.00000 0.00000 0.00000 0.00000 -3.13051 D12 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 D13 3.11970 -0.00000 0.00000 -0.00000 -0.00000 3.11970 D14 0.00553 0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13673 0.00000 0.00000 0.00000 0.00000 -3.13673 D16 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D17 3.13350 0.00000 0.00000 -0.00000 -0.00000 3.13350 D18 -3.12184 0.00000 0.00000 0.00000 0.00000 -3.12184 D19 0.01617 0.00000 0.00000 0.00000 0.00000 0.01617 D20 -0.84256 0.00000 0.00000 0.00001 0.00001 -0.84255 D21 -2.99357 0.00000 0.00000 0.00001 0.00001 -2.99356 D22 1.21626 0.00000 0.00000 0.00001 0.00001 1.21627 D23 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-0.00002 -0.00002 2.44941 D42 -0.10031 0.00000 0.00000 -0.00000 -0.00000 -0.10032 D43 0.07800 0.00000 0.00000 0.00001 0.00001 0.07801 D44 2.67106 -0.00000 0.00000 0.00000 0.00000 2.67106 D45 -2.39295 0.00000 0.00000 0.00001 0.00001 -2.39294 D46 0.20010 -0.00000 0.00000 -0.00000 -0.00000 0.20010 D47 -2.89968 0.00000 0.00000 0.00003 0.00003 -2.89964 D48 0.25884 0.00000 0.00000 0.00003 0.00003 0.25887 D49 -0.27817 0.00000 0.00000 0.00002 0.00002 -0.27815 D50 2.88035 -0.00000 0.00000 0.00001 0.00001 2.88036 D51 2.27674 0.00000 0.00000 0.00003 0.00003 2.27677 D52 -0.84793 0.00000 0.00000 0.00003 0.00003 -0.84790 D53 0.06501 -0.00000 0.00000 -0.00003 -0.00003 0.06497 D54 3.09160 -0.00000 0.00000 -0.00004 -0.00004 3.09156 D55 -2.50839 0.00000 0.00000 -0.00002 -0.00002 -2.50841 D56 0.51819 -0.00000 0.00000 -0.00002 -0.00002 0.51817 D57 1.22658 -0.00000 0.00000 -0.00004 -0.00004 1.22655 D58 -2.03001 -0.00000 0.00000 -0.00004 -0.00004 -2.03005 D59 -0.22249 -0.00000 0.00000 -0.00001 -0.00001 -0.22250 D60 -2.56454 -0.00000 0.00000 -0.00001 -0.00001 -2.56455 D61 2.28300 0.00000 0.00000 0.00001 0.00001 2.28301 D62 -0.05905 -0.00000 0.00000 0.00001 0.00001 -0.05904 D63 3.13257 -0.00000 0.00000 -0.00001 -0.00001 3.13256 D64 -0.20337 0.00000 0.00000 -0.00001 -0.00001 -0.20338 D65 -0.02615 -0.00000 0.00000 0.00000 0.00000 -0.02615 D66 2.92110 0.00000 0.00000 0.00000 0.00000 2.92110 D67 -2.83580 0.00000 0.00000 -0.00000 -0.00000 -2.83581 D68 0.48865 0.00000 0.00000 -0.00001 -0.00001 0.48864 D69 0.49639 -0.00000 0.00000 -0.00001 -0.00001 0.49638 D70 -2.46235 -0.00000 0.00000 -0.00001 -0.00001 -2.46236 D71 -0.26150 0.00000 0.00000 0.00000 0.00000 -0.26149 D72 2.68490 0.00000 0.00000 0.00001 0.00001 2.68491 D73 2.76703 -0.00000 0.00000 0.00001 0.00001 2.76704 D74 -0.25584 0.00000 0.00000 0.00001 0.00001 -0.25584 D75 -0.07127 -0.00000 0.00000 -0.00004 -0.00004 -0.07131 D76 3.05463 -0.00000 0.00000 -0.00004 -0.00004 3.05458 D77 1.26040 -0.00000 0.00000 -0.00003 -0.00003 1.26036 D78 -1.89689 -0.00000 0.00000 -0.00004 -0.00004 -1.89693 D79 -2.68653 -0.00000 0.00000 -0.00003 -0.00003 -2.68656 D80 0.43937 -0.00000 0.00000 -0.00003 -0.00003 0.43934 D81 0.00837 0.00000 0.00000 0.00000 0.00000 0.00837 D82 3.13965 0.00000 0.00000 0.00001 0.00001 3.13966 D83 -3.12118 -0.00000 0.00000 -0.00000 -0.00000 -3.12118 D84 0.01010 0.00000 0.00000 0.00000 0.00000 0.01011 D85 -2.95284 0.00000 0.00000 -0.00001 -0.00001 -2.95285 D86 0.18927 -0.00000 0.00000 -0.00001 -0.00001 0.18926 D87 0.19949 -0.00000 0.00000 -0.00001 -0.00001 0.19948 D88 -2.94158 -0.00000 0.00000 -0.00001 -0.00001 -2.94159 D89 -3.13219 -0.00000 0.00000 -0.00000 -0.00000 -3.13220 D90 0.02199 -0.00000 0.00000 -0.00000 -0.00000 0.02199 D91 0.00888 -0.00000 0.00000 -0.00000 -0.00000 0.00888 D92 -3.12012 0.00000 0.00000 -0.00000 -0.00000 -3.12012 D93 3.13415 0.00000 0.00000 0.00000 0.00000 3.13416 D94 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00643 D95 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D96 3.13567 -0.00000 0.00000 -0.00000 -0.00000 3.13567 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D99 3.12443 -0.00000 0.00000 -0.00000 -0.00000 3.12443 D100 -0.01088 -0.00000 0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13395 -0.00000 0.00000 0.00000 0.00000 3.13395 D104 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D105 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D110 3.14149 0.00000 0.00000 0.00000 0.00000 3.14150 D111 -3.13895 -0.00000 0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000366 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-4.185832D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695215 5.257353 7.294676 2 9 0 -1.100789 8.022591 3.890838 3 9 0 3.912790 9.708390 3.997524 4 8 0 3.114904 5.640138 4.848056 5 1 0 3.295270 5.419612 3.912575 6 7 0 5.250515 7.453958 0.932587 7 7 0 4.383834 6.031088 2.448350 8 7 0 4.972035 7.081520 3.069452 9 7 0 2.056562 7.510326 8.469272 10 7 0 -0.504482 9.396233 15.391964 11 6 0 4.574704 6.304233 1.169949 12 6 0 5.477682 7.916566 2.150318 13 6 0 4.954532 7.172647 4.519343 14 6 0 3.552120 6.930107 5.046587 15 6 0 2.440530 8.033171 4.940774 16 6 0 1.079869 7.561352 4.598001 17 6 0 0.133644 8.438769 4.214165 18 6 0 0.374046 9.858576 4.381477 19 6 0 1.662476 10.257954 4.341306 20 6 0 2.679055 9.399445 4.452109 21 6 0 3.098809 7.552795 6.298600 22 6 0 2.318404 6.883501 7.359220 23 6 0 1.041521 5.476970 8.864614 24 6 0 1.332539 6.725930 9.338977 25 6 0 0.939171 7.282753 10.647963 26 6 0 0.403040 6.470691 11.655032 27 6 0 0.027911 7.009337 12.875177 28 6 0 0.191277 8.379786 13.107650 29 6 0 0.732508 9.200500 12.112338 30 6 0 1.102125 8.651014 10.894711 31 6 0 -0.193512 8.942215 14.371083 32 1 0 4.213570 5.650031 0.389938 33 1 0 5.989157 8.831504 2.408656 34 1 0 0.850606 6.506673 4.674670 35 1 0 -0.454876 10.488544 4.698718 36 1 0 3.738237 8.328432 6.707350 37 1 0 0.478225 4.686915 9.339028 38 1 0 0.285131 5.404507 11.496201 39 1 0 -0.385016 6.373616 13.650001 40 1 0 0.859636 10.261528 12.294795 41 1 0 1.521850 9.280141 10.119034 42 1 0 5.338633 8.148615 4.802761 43 1 0 5.601542 6.395971 4.935161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200990 0.000000 3 F 5.966623 5.290489 0.000000 4 O 2.854469 4.936032 4.232103 0.000000 5 H 3.745012 5.108944 4.333840 0.977900 0.000000 6 N 7.611926 7.029485 4.033089 4.814735 4.103886 7 N 5.595910 6.010652 4.018005 2.742555 1.924274 8 N 5.649571 6.199958 2.980564 2.947872 2.506858 9 N 2.566346 5.585100 5.317293 4.210807 5.164201 10 N 9.356017 11.598206 12.224688 11.763596 12.729022 11 C 6.848335 6.524355 4.474549 4.012543 3.153015 12 C 6.916856 6.805655 3.011925 4.247662 3.755430 13 C 4.689773 6.146897 2.790612 2.416788 2.488866 14 C 3.361563 4.917199 2.991567 1.376441 1.906187 15 C 3.715039 3.693700 2.421493 2.487968 2.935723 16 C 3.599878 2.338395 3.604967 2.809796 3.156717 17 C 4.695686 1.342226 3.992595 4.137881 4.382026 18 C 5.603880 2.405557 3.562679 5.052248 5.334587 19 C 5.807708 3.582653 2.341820 4.867295 5.124391 20 C 5.119087 4.061770 1.350629 3.805144 4.063236 21 C 2.869024 4.863604 3.256395 2.400540 3.206584 22 C 1.742666 5.001808 4.671517 2.913127 3.869962 23 C 1.714717 5.983990 7.059581 4.523084 5.441082 24 C 2.543111 6.106114 6.639570 4.952186 5.916470 25 C 3.989784 7.097009 7.678181 6.408660 7.374819 26 C 4.706868 8.059318 9.024327 7.374209 8.331591 27 C 6.082050 9.111476 10.059319 8.708554 9.671147 28 C 6.767723 9.313788 9.930219 9.180096 10.146271 29 C 6.299609 8.505381 8.730541 8.433373 9.386105 30 C 4.982865 7.368989 7.522572 7.048312 8.000130 31 C 8.198843 10.559564 11.182999 10.608363 11.574140 32 H 7.360144 6.791742 5.438329 4.591512 3.647649 33 H 7.421973 7.288247 2.757668 4.939313 4.599979 34 H 3.023012 2.592362 4.481796 2.430636 2.781883 35 H 6.223122 2.674098 4.491862 6.022680 6.354187 36 H 3.735025 5.607357 3.045967 3.327528 4.058106 37 H 2.446597 6.580486 8.095870 5.294293 6.157839 38 H 4.434275 8.161904 9.376219 7.229175 8.159200 39 H 6.779643 9.923342 11.079809 9.500614 10.453330 40 H 7.123282 8.915301 8.858466 9.049718 9.981887 41 H 4.918320 6.873870 6.585809 6.600807 7.521226 42 H 5.276697 6.504894 2.261489 3.352533 3.523525 43 H 4.703525 6.975510 3.834471 2.600430 2.705153 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185727 6.622374 6.151578 0.000000 10 N 15.683303 14.239275 13.681902 7.618350 0.000000 11 C 1.354596 1.321116 2.090492 7.815101 15.415067 12 C 1.322300 2.200080 1.340816 7.197102 14.605372 13 C 3.609925 2.432666 1.452858 4.910621 12.367662 14 C 4.481513 2.872423 2.438882 3.779963 11.382646 15 C 4.929205 3.741248 3.288769 3.587632 10.943418 16 C 5.553474 4.228343 4.208997 3.992903 11.062847 17 C 6.158001 5.194145 5.153884 4.760836 11.236865 18 C 6.438709 5.870692 5.529462 5.005518 11.055153 19 C 5.688214 5.371728 4.760308 4.974422 11.294039 20 C 4.773297 4.274008 3.541507 4.482618 11.393653 21 C 5.782188 4.334894 3.762775 2.408298 9.953453 22 C 7.086911 5.395299 5.048077 1.301417 8.877357 23 C 9.194627 7.255794 7.183831 2.306760 7.768979 24 C 9.303115 7.567955 7.258052 1.376907 6.866135 25 C 10.630406 8.981426 8.587102 2.459074 5.390406 26 C 11.808287 10.040068 9.744794 3.736849 4.831878 27 C 13.042190 11.342387 10.981886 4.876311 3.509263 28 C 13.216853 11.692501 11.194042 5.074426 2.595252 29 C 12.183990 10.806017 10.209674 4.228680 3.510613 30 C 10.857532 9.432637 8.869848 2.845150 4.833406 31 C 14.575510 13.098790 12.564710 6.476458 1.159755 32 H 2.150321 2.100299 3.131170 8.566739 16.166472 33 H 2.149884 3.228152 2.129233 7.344514 14.527648 34 H 5.853182 4.203139 4.460196 4.106173 11.182406 35 H 7.479568 6.953142 6.611633 5.421640 10.749005 36 H 6.033206 4.881973 4.038731 2.569377 9.724371 37 H 10.054826 8.033805 8.076883 3.349518 7.731844 38 H 11.850959 9.952666 9.787213 4.090812 5.633323 39 H 13.952024 12.179336 11.880536 5.838952 3.490690 40 H 12.500481 11.281359 10.589204 4.861725 3.493137 41 H 10.081105 8.808330 8.150725 2.477878 5.650070 42 H 3.933009 3.307388 2.068200 4.962127 12.158526 43 H 4.154895 2.792881 2.084977 5.128216 12.475168 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480927 2.537594 0.000000 14 C 4.057797 3.615144 1.517752 0.000000 15 C 4.665088 4.126080 2.690412 1.569580 0.000000 16 C 5.054281 5.045601 3.894906 2.590699 1.480372 17 C 5.791935 5.752470 4.993712 3.828181 2.452385 18 C 6.371247 5.898862 5.311692 4.372465 2.813409 19 C 5.845553 4.983807 4.515358 3.891368 2.431952 20 C 4.893505 3.915289 3.184485 2.685754 1.470507 21 C 5.480897 4.795791 2.598841 1.469955 1.583598 22 C 6.613132 6.179072 3.885574 2.621546 2.680586 23 C 8.507386 8.409098 6.088380 4.795003 4.887527 24 C 8.799004 8.383117 6.045433 4.836615 4.720245 25 C 10.198399 9.654521 7.327703 6.190903 5.948884 26 C 11.285719 10.871161 8.492755 7.334802 7.188461 27 C 12.577076 12.064231 9.701455 8.585636 8.356059 28 C 12.885304 12.174719 9.894686 8.853111 8.478039 29 C 11.953522 11.108870 8.921392 7.939126 7.464002 30 C 10.589485 9.805577 7.594204 6.569974 6.133713 31 C 14.281623 13.511532 11.255688 10.248149 9.833375 32 H 1.080193 3.135937 4.463113 4.874474 5.434440 33 H 3.149947 1.079563 2.877022 4.063636 4.431897 34 H 5.117905 5.456188 4.160512 2.759674 2.220105 35 H 7.433528 6.950156 6.347365 5.370243 3.804053 36 H 5.954818 4.895083 2.757279 2.179010 2.211790 37 H 9.280663 9.332886 7.031753 5.736357 5.864530 38 H 11.217906 10.982648 8.579404 7.389059 7.384392 39 H 13.429644 12.999794 10.607457 9.477840 9.305293 40 H 12.378372 11.390154 9.314881 8.419285 7.845153 41 H 9.912722 9.000465 6.897925 5.947636 5.404931 42 H 4.145197 2.666203 1.086450 2.176199 2.903684 43 H 3.903797 3.175358 1.093047 2.120812 3.559839 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449702 0.000000 19 C 2.770737 2.379690 1.349506 0.000000 20 C 2.440750 2.731049 2.351352 1.335196 0.000000 21 C 2.639740 3.731222 4.051705 3.634822 2.644964 22 C 3.101255 4.133208 4.636653 4.574383 3.861520 23 C 4.748696 5.587770 6.304166 6.610879 6.126788 24 C 4.820646 5.534877 5.942136 6.128684 5.730817 25 C 6.058007 6.586274 6.798755 7.010628 6.774672 26 C 7.172818 7.701455 8.023914 8.331874 8.101847 27 C 8.361996 8.778814 8.965540 9.276436 9.148182 28 C 8.594973 8.893867 8.852476 9.085193 9.063505 29 C 7.698878 7.957386 7.767095 7.897593 7.906182 30 C 6.390338 6.753718 6.664122 6.770773 6.674877 31 C 9.951955 10.174648 10.047590 10.284565 10.336669 32 H 5.583997 6.248806 6.956017 6.584402 5.737079 33 H 5.523371 6.140125 6.039567 4.948744 3.931290 34 H 1.082030 2.111657 3.398282 3.852580 3.429415 35 H 3.306666 2.186944 1.088400 2.159651 3.326932 36 H 3.479178 4.384203 4.366784 3.691884 2.712018 37 H 5.576890 6.360768 7.164792 7.577344 7.136775 38 H 7.271090 7.890357 8.394399 8.754744 8.444502 39 H 9.246367 9.673100 9.931096 10.292332 10.156051 40 H 8.159662 8.315413 7.938436 7.993907 8.096986 41 H 5.799257 6.123928 5.879762 5.861572 5.785100 42 H 4.303937 5.246194 5.267691 4.263377 2.959880 43 H 4.681593 5.881391 6.294673 5.548316 4.218426 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863530 3.588525 2.540012 1.475885 0.000000 26 C 6.093397 4.721549 3.030111 2.508630 1.400382 27 C 7.278539 5.973941 4.411368 3.779826 2.421907 28 C 7.449887 6.309357 5.210816 4.270904 2.795154 29 C 6.489519 5.520477 4.950542 3.764979 2.421746 30 C 5.130017 4.135594 3.768226 2.485830 1.399849 31 C 8.828071 7.727499 6.622267 5.706386 4.230651 32 H 6.306781 7.326937 9.050524 9.462727 10.891031 33 H 5.012073 6.463531 8.798375 8.610859 9.787092 34 H 2.964108 3.082733 4.318839 4.694262 6.024149 35 H 4.879233 5.269316 6.686537 6.235713 6.900288 36 H 1.085153 2.128071 4.478494 3.909074 4.945366 37 H 4.932031 3.482942 1.080072 2.210754 2.943494 38 H 6.288639 4.841098 2.739092 2.738035 2.162194 39 H 8.220134 6.866031 5.073353 4.653928 3.404737 40 H 6.950215 6.156214 5.889925 4.632597 3.404626 41 H 4.479536 3.740983 4.033410 2.677373 2.146821 42 H 2.758505 4.154249 6.488568 6.216919 7.366910 43 H 3.075854 4.110078 6.089249 6.142219 7.426990 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920401 13.238151 13.615088 12.733353 11.359457 33 H 11.057740 12.182151 12.177354 11.042190 9.794325 34 H 6.994788 8.256986 8.663627 7.911356 6.584101 35 H 8.078951 8.899013 8.693360 7.617788 6.647639 36 H 6.249344 7.317692 7.317609 6.245703 4.958543 37 H 2.924275 4.254500 5.284141 5.303617 4.303891 38 H 1.084380 2.131482 3.384946 3.871606 3.401335 39 H 2.147174 1.083975 2.156612 3.406543 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609827 9.729626 9.773428 8.703606 7.437222 43 H 8.496274 9.720361 9.999803 9.115082 7.800398 31 32 33 34 35 31 C 0.000000 32 H 15.024422 0.000000 33 H 13.466155 4.165298 0.000000 34 H 10.051988 5.513827 6.078188 0.000000 35 H 9.798677 7.985687 7.036742 4.190485 0.000000 36 H 8.635287 6.878188 4.878370 3.973539 5.126683 37 H 6.624227 9.745081 9.776402 5.020600 7.487460 38 H 4.583604 11.783123 11.263379 6.933096 8.520611 39 H 2.674758 14.053464 13.154434 9.060962 9.852054 40 H 2.675944 13.200015 11.229101 8.495018 7.712318 41 H 4.597454 10.727459 8.922334 6.146853 5.894701 42 H 11.080939 5.194392 2.573181 4.780667 6.249067 43 H 11.362333 4.810608 3.530622 4.759360 7.313361 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588351 2.281582 0.000000 39 H 8.308004 4.708995 2.455021 0.000000 40 H 6.575922 6.321261 4.955649 4.301348 0.000000 41 H 4.178242 4.774441 4.294951 4.954973 2.477011 42 H 2.494205 7.495642 8.824406 10.685712 8.980890 43 H 3.216669 6.968736 8.502615 10.572975 9.570392 41 42 43 41 H 0.000000 42 H 6.641606 0.000000 43 H 7.199643 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248738 0.0642515 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8909190032 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8568019146 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000014 0.000006 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3280 1790. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1783. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 2882 1872. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 4 cycles NFock= 4 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 0.000001514 -0.000000412 0.000000221 2 9 -0.000000041 -0.000002249 0.000000021 3 9 -0.000001126 0.000001128 -0.000000059 4 8 0.000001197 0.000000550 0.000000047 5 1 0.000001572 0.000000535 0.000000126 6 7 0.000000290 0.000001921 0.000000021 7 7 0.000001292 0.000001239 0.000000102 8 7 0.000000453 0.000001722 -0.000000047 9 7 -0.000000062 0.000000050 0.000000211 10 7 -0.000001479 -0.000001347 -0.000000155 11 6 0.000000992 0.000001221 0.000000354 12 6 -0.000000046 0.000002003 0.000000219 13 6 0.000000302 0.000001696 0.000000039 14 6 0.000000540 0.000000820 0.000000059 15 6 -0.000000194 -0.000000038 0.000000013 16 6 -0.000000053 -0.000000697 -0.000000137 17 6 -0.000000548 -0.000001452 -0.000000297 18 6 -0.000001404 -0.000001246 0.000000059 19 6 -0.000001641 -0.000000424 0.000000044 20 6 -0.000001385 0.000000259 -0.000000434 21 6 0.000000104 0.000000541 0.000000114 22 6 0.000000500 0.000000099 -0.000000035 23 6 0.000001385 -0.000000604 0.000000050 24 6 0.000000458 -0.000000493 -0.000000078 25 6 0.000000131 -0.000000615 -0.000000047 26 6 0.000000620 -0.000000965 -0.000000102 27 6 0.000000190 -0.000001114 0.000000047 28 6 -0.000000702 -0.000001064 -0.000000166 29 6 -0.000001264 -0.000000662 -0.000000073 30 6 -0.000000820 -0.000000666 -0.000000116 31 6 -0.000001162 -0.000001282 -0.000000093 32 1 0.000001493 0.000001044 0.000000130 33 1 -0.000000658 0.000002332 0.000000088 34 1 0.000000797 -0.000001038 -0.000000029 35 1 -0.000001784 -0.000001837 -0.000000147 36 1 -0.000000495 0.000001116 0.000000044 37 1 0.000001843 -0.000000981 0.000000030 38 1 0.000001284 -0.000001019 0.000000040 39 1 0.000000580 -0.000001386 -0.000000037 40 1 -0.000001962 -0.000000643 -0.000000163 41 1 -0.000001239 -0.000000275 -0.000000104 42 1 -0.000000329 0.000002027 0.000000096 43 1 0.000000858 0.000002204 0.000000145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002332 RMS 0.000000920 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 0.000000083 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= 7.28D-12 DEPred=-4.19D-11 R=-1.74D-01 Trust test=-1.74D-01 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-1.66360384D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37785 0.62215 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 -0.00000 0.00000 3.29316 R2 3.24035 -0.00000 -0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 -0.00000 -0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 0.00000 -0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 0.00000 -0.00000 0.00000 -0.00000 1.84796 R6 2.60110 0.00000 0.00000 -0.00000 0.00000 2.60110 R7 2.55982 0.00000 0.00000 -0.00000 0.00000 2.55982 R8 2.49879 0.00000 0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 -0.00000 -0.00000 0.00000 0.00000 2.55997 R10 2.49655 -0.00000 -0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 -0.00000 -0.00000 0.00000 -0.00000 2.53378 R12 2.74550 -0.00000 -0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R14 2.60198 -0.00000 -0.00000 0.00000 -0.00000 2.60198 R15 2.19162 0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 0.00000 0.00000 -0.00000 0.00000 2.04127 R17 2.04008 0.00000 -0.00000 0.00000 0.00000 2.04008 R18 2.86814 0.00000 0.00000 -0.00000 0.00000 2.86814 R19 2.05309 0.00000 0.00000 -0.00000 0.00000 2.05309 R20 2.06556 -0.00000 -0.00000 0.00000 0.00000 2.06556 R21 2.96608 0.00000 -0.00000 -0.00000 -0.00000 2.96607 R22 2.77781 0.00000 0.00000 0.00000 0.00000 2.77781 R23 2.79750 0.00000 0.00000 0.00000 0.00000 2.79750 R24 2.77885 0.00000 0.00000 -0.00000 0.00000 2.77886 R25 2.99257 0.00000 0.00000 0.00000 0.00000 2.99257 R26 2.54414 -0.00000 -0.00000 0.00000 -0.00000 2.54414 R27 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R28 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R29 2.55020 -0.00000 -0.00000 -0.00000 -0.00000 2.55020 R30 2.05678 -0.00000 -0.00000 -0.00000 -0.00000 2.05678 R31 2.52316 -0.00000 -0.00000 -0.00000 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3.09156 0.00000 0.00002 0.00000 0.00002 3.09159 D55 -2.50841 -0.00000 0.00001 0.00000 0.00001 -2.50840 D56 0.51817 0.00000 0.00001 0.00000 0.00001 0.51819 D57 1.22655 0.00000 0.00002 0.00000 0.00003 1.22657 D58 -2.03005 0.00000 0.00002 0.00000 0.00003 -2.03003 D59 -0.22250 0.00000 0.00001 0.00000 0.00001 -0.22250 D60 -2.56455 0.00000 0.00001 0.00000 0.00001 -2.56454 D61 2.28301 -0.00000 -0.00000 0.00000 -0.00000 2.28300 D62 -0.05904 0.00000 -0.00000 -0.00000 -0.00000 -0.05905 D63 3.13256 0.00000 0.00000 -0.00000 0.00000 3.13256 D64 -0.20338 -0.00000 0.00000 0.00000 0.00000 -0.20337 D65 -0.02615 0.00000 -0.00000 0.00000 0.00000 -0.02615 D66 2.92110 -0.00000 -0.00000 0.00000 0.00000 2.92110 D67 -2.83581 -0.00000 0.00000 0.00000 0.00000 -2.83580 D68 0.48864 -0.00000 0.00000 -0.00000 0.00000 0.48865 D69 0.49638 0.00000 0.00000 -0.00000 0.00000 0.49638 D70 -2.46236 0.00000 0.00000 -0.00000 0.00000 -2.46235 D71 -0.26149 -0.00000 -0.00000 0.00000 -0.00000 -0.26149 D72 2.68491 -0.00000 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0.00000 0.02199 D91 0.00888 0.00000 0.00000 -0.00000 -0.00000 0.00888 D92 -3.12012 -0.00000 0.00000 -0.00000 -0.00000 -3.12012 D93 3.13416 -0.00000 -0.00000 0.00000 -0.00000 3.13416 D94 -0.00643 -0.00000 -0.00000 0.00000 -0.00000 -0.00643 D95 -0.00693 -0.00000 -0.00000 0.00000 -0.00000 -0.00693 D96 3.13567 0.00000 0.00000 0.00000 0.00000 3.13567 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14008 -0.00000 -0.00000 0.00000 -0.00000 -3.14008 D99 3.12443 0.00000 0.00000 0.00000 0.00000 3.12443 D100 -0.01088 0.00000 -0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 -0.00000 -0.00000 0.00000 -0.00000 -0.00138 D102 -3.13954 -0.00000 -0.00000 0.00000 -0.00000 -3.13954 D103 3.13395 0.00000 -0.00000 0.00000 0.00000 3.13395 D104 -0.00421 -0.00000 -0.00000 0.00000 -0.00000 -0.00421 D105 0.00330 0.00000 0.00000 -0.00000 -0.00000 0.00330 D106 -3.14002 -0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D107 3.14145 0.00000 0.00000 -0.00000 0.00000 3.14145 D108 -0.00186 0.00000 0.00000 -0.00000 0.00000 -0.00186 D109 0.00091 0.00000 0.00000 -0.00000 0.00000 0.00091 D110 3.14150 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D111 -3.13895 0.00000 0.00000 -0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 -0.00000 -0.00000 -0.00000 0.00163 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 0.000027 0.000004 NO Predicted change in Energy=-5.106601D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695240 5.257342 7.294679 2 9 0 -1.100805 8.022621 3.890911 3 9 0 3.912782 9.708389 3.997499 4 8 0 3.114903 5.640137 4.848044 5 1 0 3.295273 5.419608 3.912565 6 7 0 5.250514 7.453946 0.932574 7 7 0 4.383844 6.031074 2.448342 8 7 0 4.972036 7.081513 3.069439 9 7 0 2.056571 7.510321 8.469267 10 7 0 -0.504519 9.396247 15.391937 11 6 0 4.574713 6.304215 1.169940 12 6 0 5.477677 7.916560 2.150302 13 6 0 4.954534 7.172645 4.519330 14 6 0 3.552123 6.930104 5.046577 15 6 0 2.440536 8.033171 4.940775 16 6 0 1.079868 7.561361 4.598019 17 6 0 0.133638 8.438788 4.214219 18 6 0 0.374050 9.858591 4.381550 19 6 0 1.662480 10.257962 4.341353 20 6 0 2.679058 9.399447 4.452118 21 6 0 3.098822 7.552789 6.298597 22 6 0 2.318419 6.883493 7.359218 23 6 0 1.041540 5.476960 8.864614 24 6 0 1.332549 6.725924 9.338972 25 6 0 0.939172 7.282752 10.647954 26 6 0 0.403044 6.470691 11.655025 27 6 0 0.027906 7.009341 12.875166 28 6 0 0.191259 8.379792 13.107632 29 6 0 0.732487 9.200505 12.112317 30 6 0 1.102113 8.651015 10.894695 31 6 0 -0.193541 8.942225 14.371059 32 1 0 4.213584 5.650006 0.389931 33 1 0 5.989144 8.831503 2.408637 34 1 0 0.850603 6.506680 4.674674 35 1 0 -0.454861 10.488558 4.698824 36 1 0 3.738254 8.328422 6.707346 37 1 0 0.478248 4.686905 9.339029 38 1 0 0.285145 5.404505 11.496200 39 1 0 -0.385019 6.373621 13.649992 40 1 0 0.859604 10.261535 12.294768 41 1 0 1.521836 9.280142 10.119015 42 1 0 5.338632 8.148616 4.802745 43 1 0 5.601546 6.395973 4.935150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200987 0.000000 3 F 5.966633 5.290485 0.000000 4 O 2.854470 4.936043 4.232105 0.000000 5 H 3.745014 5.108977 4.333841 0.977900 0.000000 6 N 7.611926 7.029537 4.033089 4.814732 4.103881 7 N 5.595912 6.010711 4.018014 2.742556 1.924273 8 N 5.649570 6.199991 2.980569 2.947871 2.506855 9 N 2.566346 5.585052 5.317305 4.210809 5.164203 10 N 9.356017 11.598103 12.224696 11.763598 12.729024 11 C 6.848338 6.524423 4.474555 4.012542 3.153012 12 C 6.916854 6.805687 3.011923 4.247659 3.755426 13 C 4.689770 6.146909 2.790619 2.416790 2.488865 14 C 3.361563 4.917203 2.991573 1.376441 1.906188 15 C 3.715044 3.693700 2.421495 2.487967 2.935728 16 C 3.599884 2.338395 3.604963 2.809801 3.156735 17 C 4.695683 1.342226 3.992592 4.137889 4.382052 18 C 5.603870 2.405558 3.562679 5.052252 5.334610 19 C 5.807702 3.582651 2.341821 4.867296 5.124406 20 C 5.119091 4.061769 1.350629 3.805145 4.063244 21 C 2.869024 4.863595 3.256409 2.400541 3.206587 22 C 1.742666 5.001785 4.671530 2.913128 3.869964 23 C 1.714717 5.983958 7.059592 4.523085 5.441084 24 C 2.543111 6.106063 6.639581 4.952187 5.916472 25 C 3.989784 7.096939 7.678192 6.408662 7.374821 26 C 4.706868 8.059250 9.024338 7.374212 8.331594 27 C 6.082051 9.111397 10.059329 8.708556 9.671151 28 C 6.767723 9.313696 9.930228 9.180098 10.146273 29 C 6.299608 8.505285 8.730550 8.433373 9.386106 30 C 4.982864 7.368902 7.522581 7.048312 8.000131 31 C 8.198843 10.559465 11.183008 10.608365 11.574142 32 H 7.360149 6.791825 5.438336 4.591511 3.647647 33 H 7.421971 7.288264 2.757660 4.939310 4.599974 34 H 3.023025 2.592364 4.481791 2.430640 2.781897 35 H 6.223104 2.674100 4.491862 6.022680 6.354208 36 H 3.735023 5.607344 3.045988 3.327529 4.058107 37 H 2.446597 6.580456 8.095881 5.294294 6.157841 38 H 4.434276 8.161851 9.376231 7.229179 8.159205 39 H 6.779644 9.923266 11.079820 9.500618 10.453334 40 H 7.123281 8.915198 8.858473 9.049718 9.981887 41 H 4.918319 6.873782 6.585817 6.600806 7.521225 42 H 5.276695 6.504895 2.261496 3.352534 3.523523 43 H 4.703518 6.975523 3.834478 2.600436 2.705155 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185731 6.622380 6.151581 0.000000 10 N 15.683307 14.239281 13.681907 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815107 15.415072 12 C 1.322300 2.200080 1.340816 7.197104 14.605376 13 C 3.609925 2.432666 1.452858 4.910623 12.367669 14 C 4.481514 2.872428 2.438884 3.779964 11.382647 15 C 4.929214 3.741265 3.288775 3.587625 10.943404 16 C 5.553496 4.228375 4.209012 3.992883 11.062809 17 C 6.158046 5.194196 5.153913 4.760794 11.236786 18 C 6.438762 5.870744 5.529491 5.005465 11.055056 19 C 5.688257 5.371769 4.760331 4.974385 11.293973 20 C 4.773316 4.274032 3.541520 4.482608 11.393630 21 C 5.782192 4.334900 3.762777 2.408298 9.953453 22 C 7.086914 5.395304 5.048079 1.301417 8.877357 23 C 9.194629 7.255797 7.183832 2.306760 7.768979 24 C 9.303118 7.567959 7.258054 1.376907 6.866136 25 C 10.630409 8.981431 8.587105 2.459074 5.390406 26 C 11.808291 10.040073 9.744798 3.736849 4.831879 27 C 13.042194 11.342392 10.981890 4.876311 3.509264 28 C 13.216857 11.692507 11.194046 5.074426 2.595252 29 C 12.183993 10.806022 10.209679 4.228680 3.510613 30 C 10.857535 9.432642 8.869852 2.845150 4.833406 31 C 14.575514 13.098796 12.564715 6.476458 1.159755 32 H 2.150321 2.100299 3.131170 8.566747 16.166477 33 H 2.149884 3.228152 2.129233 7.344514 14.527652 34 H 5.853191 4.203160 4.460205 4.106164 11.182382 35 H 7.479626 6.953194 6.611661 5.421571 10.748873 36 H 6.033211 4.881978 4.038733 2.569380 9.724376 37 H 10.054826 8.033807 8.076883 3.349518 7.731845 38 H 11.850962 9.952671 9.787216 4.090811 5.633324 39 H 13.952027 12.179342 11.880541 5.838952 3.490690 40 H 12.500485 11.281365 10.589208 4.861725 3.493137 41 H 10.081108 8.808335 8.150729 2.477878 5.650070 42 H 3.933008 3.307388 2.068199 4.962130 12.158535 43 H 4.154895 2.792878 2.084976 5.128216 12.475177 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537594 0.000000 14 C 4.057800 3.615143 1.517752 0.000000 15 C 4.665104 4.126083 2.690410 1.569578 0.000000 16 C 5.054313 5.045613 3.894911 2.590702 1.480373 17 C 5.791993 5.752497 4.993721 3.828184 2.452385 18 C 6.371310 5.898894 5.311697 4.372464 2.813407 19 C 5.845603 4.983833 4.515360 3.891366 2.431949 20 C 4.893532 3.915300 3.184486 2.685755 1.470507 21 C 5.480904 4.795792 2.598839 1.469956 1.583599 22 C 6.613137 6.179073 3.885573 2.621546 2.680585 23 C 8.507389 8.409098 6.088379 4.795003 4.887526 24 C 8.799008 8.383118 6.045435 4.836616 4.720240 25 C 10.198404 9.654523 7.327707 6.190904 5.948875 26 C 11.285723 10.871163 8.492758 7.334804 7.188454 27 C 12.577081 12.064234 9.701460 8.585638 8.356050 28 C 12.885308 12.174722 9.894691 8.853113 8.478027 29 C 11.953527 11.108873 8.921398 7.939127 7.463987 30 C 10.589489 9.805580 7.594209 6.569975 6.133700 31 C 14.281628 13.511536 11.255695 10.248151 9.833362 32 H 1.080193 3.135937 4.463112 4.874478 5.434460 33 H 3.149947 1.079563 2.877022 4.063634 4.431893 34 H 5.117924 5.456191 4.160515 2.759676 2.220106 35 H 7.433596 6.950190 6.347365 5.370237 3.804050 36 H 5.954825 4.895086 2.757276 2.179012 2.211791 37 H 9.280665 9.332886 7.031752 5.736357 5.864530 38 H 11.217911 10.982650 8.579407 7.389062 7.384388 39 H 13.429648 12.999797 10.607462 9.477843 9.305285 40 H 12.378377 11.390158 9.314888 8.419285 7.845137 41 H 9.912726 9.000468 6.897930 5.947636 5.404916 42 H 4.145196 2.666202 1.086450 2.176199 2.903677 43 H 3.903795 3.175359 1.093047 2.120813 3.559836 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770735 2.379688 1.349505 0.000000 20 C 2.440750 2.731049 2.351352 1.335196 0.000000 21 C 2.639738 3.731212 4.051688 3.634810 2.644964 22 C 3.101247 4.133187 4.636624 4.574364 3.861517 23 C 4.748687 5.587745 6.304134 6.610857 6.126785 24 C 4.820627 5.534834 5.942084 6.128649 5.730808 25 C 6.057981 6.586217 6.798686 7.010582 6.774658 26 C 7.172795 7.701402 8.023849 8.331831 8.101835 27 C 8.361968 8.778753 8.965465 9.276386 9.148167 28 C 8.594938 8.893795 8.852388 9.085134 9.063485 29 C 7.698840 7.957310 7.767001 7.897530 7.906160 30 C 6.390303 6.753647 6.664036 6.770715 6.674857 31 C 9.951918 10.174572 10.047497 10.284502 10.336648 32 H 5.584036 6.248876 6.956093 6.584461 5.737110 33 H 5.523373 6.140139 6.039584 4.948757 3.931290 34 H 1.082030 2.111658 3.398283 3.852578 3.429414 35 H 3.306666 2.186945 1.088400 2.159651 3.326932 36 H 3.479176 4.384190 4.366763 3.691867 2.712019 37 H 5.576883 6.360744 7.164761 7.577325 7.136773 38 H 7.271074 7.890316 8.394346 8.754709 8.444494 39 H 9.246342 9.673042 9.931024 10.292285 10.156037 40 H 8.159621 8.315330 7.938334 7.993837 8.096961 41 H 5.799219 6.123855 5.879671 5.861510 5.785078 42 H 4.303935 5.246192 5.267684 4.263369 2.959873 43 H 4.681598 5.881400 6.294674 5.548315 4.218425 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863529 3.588525 2.540012 1.475885 0.000000 26 C 6.093397 4.721549 3.030111 2.508630 1.400382 27 C 7.278539 5.973941 4.411368 3.779826 2.421907 28 C 7.449887 6.309357 5.210816 4.270904 2.795154 29 C 6.489519 5.520477 4.950542 3.764979 2.421746 30 C 5.130017 4.135593 3.768225 2.485830 1.399849 31 C 8.828072 7.727499 6.622267 5.706386 4.230651 32 H 6.306790 7.326944 9.050529 9.462732 10.891036 33 H 5.012071 6.463530 8.798374 8.610859 9.787094 34 H 2.964111 3.082734 4.318840 4.694253 6.024135 35 H 4.879209 5.269276 6.686490 6.235642 6.900194 36 H 1.085153 2.128072 4.478494 3.909076 4.945369 37 H 4.932031 3.482942 1.080072 2.210753 2.943494 38 H 6.288639 4.841098 2.739092 2.738035 2.162194 39 H 8.220134 6.866031 5.073353 4.653929 3.404737 40 H 6.950214 6.156213 5.889925 4.632597 3.404626 41 H 4.479535 3.740982 4.033410 2.677373 2.146821 42 H 2.758502 4.154248 6.488569 6.216922 7.366915 43 H 3.075847 4.110074 6.089247 6.142219 7.426994 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920407 13.238156 13.615093 12.733358 11.359462 33 H 11.057742 12.182154 12.177357 11.042193 9.794327 34 H 6.994777 8.256970 8.663605 7.911331 6.584079 35 H 8.078861 8.898909 8.693240 7.617661 6.647523 36 H 6.249346 7.317695 7.317614 6.245708 4.958548 37 H 2.924276 4.254501 5.284141 5.303616 4.303891 38 H 1.084380 2.131482 3.384946 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871660 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609832 9.729632 9.773436 8.703614 7.437228 43 H 8.496277 9.720367 9.999810 9.115089 7.800403 31 32 33 34 35 31 C 0.000000 32 H 15.024427 0.000000 33 H 13.466158 4.165298 0.000000 34 H 10.051965 5.513852 6.078185 0.000000 35 H 9.798550 7.985770 7.036760 4.190486 0.000000 36 H 8.635292 6.878196 4.878371 3.973541 5.126652 37 H 6.624227 9.745084 9.776401 5.020601 7.487415 38 H 4.583604 11.783129 11.263380 6.933091 8.520536 39 H 2.674758 14.053469 13.154437 9.060949 9.851954 40 H 2.675944 13.200020 11.229104 8.494989 7.712181 41 H 4.597454 10.727464 8.922335 6.146828 5.894580 42 H 11.080948 5.194392 2.573180 4.780665 6.249055 43 H 11.362342 4.810605 3.530625 4.759366 7.313356 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588352 2.281584 0.000000 39 H 8.308006 4.708996 2.455021 0.000000 40 H 6.575929 6.321260 4.955649 4.301348 0.000000 41 H 4.178249 4.774440 4.294951 4.954973 2.477011 42 H 2.494203 7.495642 8.824411 10.685718 8.980899 43 H 3.216659 6.968734 8.502618 10.572981 9.570400 41 42 43 41 H 0.000000 42 H 6.641613 0.000000 43 H 7.199647 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248741 0.0642517 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8912018940 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8570848045 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000001 -0.000001 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2127. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2730 1750. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2127. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3295 3185. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001486 -0.000000282 0.000000069 2 9 -0.000000235 -0.000002287 -0.000000162 3 9 -0.000001188 0.000001098 -0.000000005 4 8 0.000001330 0.000000523 0.000000068 5 1 0.000001532 0.000000607 0.000000158 6 7 0.000000340 0.000001819 0.000000137 7 7 0.000001139 0.000001294 0.000000112 8 7 0.000000475 0.000001741 0.000000050 9 7 0.000000038 -0.000000037 0.000000005 10 7 -0.000001467 -0.000001350 -0.000000015 11 6 0.000000958 0.000001281 0.000000169 12 6 -0.000000010 0.000001982 0.000000134 13 6 0.000000407 0.000001732 0.000000047 14 6 0.000000523 0.000000808 0.000000093 15 6 -0.000000501 0.000000066 0.000000017 16 6 0.000000151 -0.000000798 0.000000045 17 6 -0.000000321 -0.000001539 -0.000000082 18 6 -0.000001592 -0.000001366 -0.000000184 19 6 -0.000001623 -0.000000178 -0.000000233 20 6 -0.000001066 0.000000014 0.000000025 21 6 0.000000020 0.000000548 0.000000078 22 6 0.000000458 0.000000157 0.000000046 23 6 0.000001298 -0.000000674 0.000000034 24 6 0.000000547 -0.000000404 -0.000000032 25 6 0.000000074 -0.000000654 -0.000000031 26 6 0.000000540 -0.000000981 0.000000013 27 6 0.000000190 -0.000000919 0.000000036 28 6 -0.000000744 -0.000000946 0.000000057 29 6 -0.000001297 -0.000000832 0.000000101 30 6 -0.000000828 -0.000000500 -0.000000047 31 6 -0.000001008 -0.000001458 -0.000000642 32 1 0.000001473 0.000001069 0.000000138 33 1 -0.000000663 0.000002291 0.000000077 34 1 0.000000799 -0.000000852 0.000000032 35 1 -0.000001841 -0.000001780 -0.000000282 36 1 -0.000000473 0.000001038 0.000000000 37 1 0.000001812 -0.000001013 0.000000067 38 1 0.000001258 -0.000001043 0.000000009 39 1 0.000000586 -0.000001393 -0.000000079 40 1 -0.000001902 -0.000000688 -0.000000180 41 1 -0.000001204 -0.000000290 -0.000000107 42 1 -0.000000314 0.000002016 0.000000105 43 1 0.000000847 0.000002181 0.000000157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002291 RMS 0.000000915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000418 RMS 0.000000069 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= -4.77D-11 DEPred=-5.11D-11 R= 9.35D-01 Trust test= 9.35D-01 RLast= 9.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-1.03073456D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55729 0.44271 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001356 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 -0.00000 0.00000 0.00000 3.29316 R2 3.24034 -0.00000 0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 0.00000 0.00000 -0.00000 0.00000 2.53644 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 0.00000 -0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 0.00000 -0.00000 0.00000 0.00000 2.55982 R8 2.49879 -0.00000 0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 0.00000 -0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 -0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 -0.00000 -0.00000 0.00000 0.00000 2.45932 R14 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 0.00000 0.00000 0.00000 0.00000 2.19162 R16 2.04127 0.00000 -0.00000 0.00000 0.00000 2.04127 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 0.00000 -0.00000 0.00000 0.00000 2.86814 R19 2.05309 0.00000 -0.00000 0.00000 -0.00000 2.05309 R20 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 -0.00000 0.00000 0.00000 0.00000 2.96607 R22 2.77781 -0.00000 -0.00000 0.00000 -0.00000 2.77781 R23 2.79750 -0.00000 -0.00000 -0.00000 -0.00000 2.79750 R24 2.77886 0.00000 -0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 0.00000 -0.00000 0.00000 0.00000 2.99257 R26 2.54414 -0.00000 0.00000 -0.00000 0.00000 2.54414 R27 2.04474 -0.00000 -0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 0.00000 -0.00000 -0.00000 -0.00000 2.73954 R29 2.55020 0.00000 0.00000 0.00000 0.00000 2.55020 R30 2.05678 0.00000 0.00000 -0.00000 0.00000 2.05678 R31 2.52315 0.00000 0.00000 0.00000 0.00000 2.52316 R32 2.79137 -0.00000 0.00000 -0.00000 -0.00000 2.79137 R33 2.05064 0.00000 -0.00000 0.00000 0.00000 2.05064 R34 2.58389 0.00000 0.00000 -0.00000 0.00000 2.58389 R35 2.04104 0.00000 0.00000 -0.00000 -0.00000 2.04104 R36 2.78902 0.00000 0.00000 0.00000 0.00000 2.78902 R37 2.64634 0.00000 0.00000 -0.00000 0.00000 2.64634 R38 2.64533 -0.00000 0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 -0.00000 -0.00000 0.00000 0.00000 2.61822 R40 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 -0.00000 0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 -0.00000 -0.00000 -0.00000 -0.00000 2.64369 R44 2.71270 -0.00000 -0.00000 -0.00000 -0.00000 2.71270 R45 2.61928 -0.00000 -0.00000 0.00000 0.00000 2.61928 R46 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 0.00000 -0.00000 0.00000 0.00000 2.04723 A1 1.55370 -0.00000 -0.00000 -0.00000 -0.00000 1.55370 A2 1.86579 0.00000 -0.00000 0.00000 -0.00000 1.86579 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0.00000 0.00000 2.11891 A59 2.08757 0.00000 0.00000 -0.00000 -0.00000 2.08757 A60 2.07671 -0.00000 0.00000 -0.00000 -0.00000 2.07671 A61 2.10775 -0.00000 -0.00000 -0.00000 -0.00000 2.10775 A62 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A63 2.07350 0.00000 0.00000 -0.00000 -0.00000 2.07350 A64 2.08904 0.00000 0.00000 0.00000 0.00000 2.08904 A65 2.09974 -0.00000 -0.00000 -0.00000 -0.00000 2.09974 A66 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A67 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A68 2.09272 -0.00000 -0.00000 0.00000 0.00000 2.09272 A69 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A70 2.08932 0.00000 0.00000 -0.00000 0.00000 2.08932 A71 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A72 2.09970 -0.00000 -0.00000 -0.00000 -0.00000 2.09970 A73 2.10749 -0.00000 -0.00000 0.00000 0.00000 2.10749 A74 2.07889 -0.00000 0.00000 -0.00000 -0.00000 2.07889 A75 2.09681 0.00000 0.00000 -0.00000 -0.00000 2.09681 A76 3.14124 -0.00000 -0.00000 0.00000 0.00000 3.14124 A77 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0.00000 -0.90514 D37 2.88214 0.00000 0.00001 -0.00000 0.00000 2.88214 D38 1.57683 -0.00000 0.00001 -0.00000 0.00000 1.57683 D39 -0.03497 0.00000 -0.00000 0.00000 -0.00000 -0.03497 D40 -2.58470 0.00000 0.00000 0.00000 0.00000 -2.58470 D41 2.44942 -0.00000 -0.00001 0.00000 -0.00000 2.44942 D42 -0.10031 0.00000 -0.00000 0.00000 -0.00000 -0.10031 D43 0.07801 0.00000 0.00000 0.00000 0.00000 0.07801 D44 2.67106 -0.00000 0.00000 0.00000 0.00000 2.67106 D45 -2.39295 0.00000 0.00000 0.00000 0.00000 -2.39295 D46 0.20010 -0.00000 -0.00000 0.00000 0.00000 0.20010 D47 -2.89967 0.00000 0.00001 -0.00000 0.00001 -2.89966 D48 0.25885 0.00000 0.00001 -0.00000 0.00001 0.25886 D49 -0.27817 0.00000 0.00001 -0.00000 0.00001 -0.27816 D50 2.88035 -0.00000 0.00000 -0.00000 0.00000 2.88035 D51 2.27675 0.00000 0.00001 -0.00000 0.00001 2.27676 D52 -0.84792 0.00000 0.00001 -0.00000 0.00001 -0.84792 D53 0.06500 -0.00000 -0.00001 -0.00000 -0.00001 0.06499 D54 3.09159 -0.00000 -0.00001 0.00000 -0.00001 3.09158 D55 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-0.00000 -0.00186 D109 0.00091 -0.00000 -0.00000 0.00000 -0.00000 0.00091 D110 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 -0.00000 -0.00000 0.00000 -0.00000 -3.13895 D112 0.00163 0.00000 0.00000 -0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.108190D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695225 5.257347 7.294677 2 9 0 -1.100800 8.022605 3.890878 3 9 0 3.912783 9.708391 3.997511 4 8 0 3.114903 5.640137 4.848048 5 1 0 3.295274 5.419609 3.912568 6 7 0 5.250519 7.453953 0.932581 7 7 0 4.383845 6.031080 2.448346 8 7 0 4.972037 7.081517 3.069446 9 7 0 2.056566 7.510322 8.469269 10 7 0 -0.504495 9.396242 15.391950 11 6 0 4.574716 6.304223 1.169945 12 6 0 5.477681 7.916565 2.150311 13 6 0 4.954532 7.172647 4.519337 14 6 0 3.552120 6.930105 5.046581 15 6 0 2.440531 8.033170 4.940773 16 6 0 1.079866 7.561355 4.598009 17 6 0 0.133638 8.438778 4.214193 18 6 0 0.374045 9.858582 4.381517 19 6 0 1.662474 10.257958 4.341333 20 6 0 2.679053 9.399445 4.452113 21 6 0 3.098813 7.552791 6.298597 22 6 0 2.318410 6.883496 7.359218 23 6 0 1.041529 5.476965 8.864614 24 6 0 1.332543 6.725926 9.338974 25 6 0 0.939171 7.282752 10.647958 26 6 0 0.403038 6.470692 11.655027 27 6 0 0.027906 7.009341 12.875170 28 6 0 0.191270 8.379790 13.107641 29 6 0 0.732503 9.200502 12.112328 30 6 0 1.102123 8.651014 10.894704 31 6 0 -0.193523 8.942221 14.371071 32 1 0 4.213588 5.650016 0.389934 33 1 0 5.989150 8.831506 2.408648 34 1 0 0.850603 6.506675 4.674669 35 1 0 -0.454872 10.488549 4.698777 36 1 0 3.738242 8.328427 6.707347 37 1 0 0.478234 4.686910 9.339028 38 1 0 0.285129 5.404508 11.496198 39 1 0 -0.385023 6.373622 13.649994 40 1 0 0.859629 10.261530 12.294783 41 1 0 1.521850 9.280140 10.119025 42 1 0 5.338630 8.148617 4.802754 43 1 0 5.601543 6.395975 4.935157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200986 0.000000 3 F 5.966629 5.290488 0.000000 4 O 2.854471 4.936039 4.232105 0.000000 5 H 3.745016 5.108965 4.333842 0.977900 0.000000 6 N 7.611928 7.029520 4.033091 4.814734 4.103884 7 N 5.595915 6.010691 4.018013 2.742557 1.924274 8 N 5.649573 6.199980 2.980569 2.947872 2.506857 9 N 2.566346 5.585075 5.317299 4.210809 5.164204 10 N 9.356017 11.598151 12.224689 11.763598 12.729024 11 C 6.848340 6.524400 4.474555 4.012543 3.153014 12 C 6.916857 6.805677 3.011925 4.247661 3.755428 13 C 4.689773 6.146905 2.790617 2.416790 2.488865 14 C 3.361564 4.917202 2.991571 1.376441 1.906188 15 C 3.715042 3.693699 2.421494 2.487967 2.935727 16 C 3.599880 2.338395 3.604965 2.809799 3.156729 17 C 4.695683 1.342226 3.992594 4.137886 4.382043 18 C 5.603872 2.405558 3.562679 5.052250 5.334602 19 C 5.807704 3.582652 2.341821 4.867297 5.124402 20 C 5.119088 4.061769 1.350629 3.805145 4.063242 21 C 2.869024 4.863598 3.256402 2.400541 3.206586 22 C 1.742666 5.001795 4.671524 2.913129 3.869965 23 C 1.714717 5.983971 7.059586 4.523086 5.441085 24 C 2.543111 6.106085 6.639575 4.952188 5.916473 25 C 3.989784 7.096971 7.678186 6.408662 7.374822 26 C 4.706868 8.059278 9.024331 7.374212 8.331595 27 C 6.082051 9.111431 10.059323 8.708557 9.671151 28 C 6.767723 9.313739 9.930221 9.180098 10.146273 29 C 6.299608 8.505332 8.730543 8.433374 9.386107 30 C 4.982865 7.368945 7.522574 7.048313 8.000131 31 C 8.198843 10.559511 11.183001 10.608365 11.574142 32 H 7.360150 6.791797 5.438336 4.591512 3.647649 33 H 7.421973 7.288259 2.757664 4.939312 4.599977 34 H 3.023019 2.592363 4.481794 2.430638 2.781893 35 H 6.223109 2.674099 4.491862 6.022679 6.354201 36 H 3.735025 5.607348 3.045977 3.327529 4.058107 37 H 2.446597 6.580467 8.095875 5.294296 6.157842 38 H 4.434276 8.161870 9.376225 7.229180 8.159206 39 H 6.779643 9.923298 11.079813 9.500618 10.453334 40 H 7.123281 8.915250 8.858467 9.049718 9.981888 41 H 4.918320 6.873828 6.585811 6.600806 7.521226 42 H 5.276696 6.504895 2.261493 3.352534 3.523524 43 H 4.703523 6.975518 3.834475 2.600434 2.705154 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185730 6.622378 6.151580 0.000000 10 N 15.683304 14.239279 13.681903 7.618349 0.000000 11 C 1.354596 1.321116 2.090491 7.815106 15.415070 12 C 1.322300 2.200081 1.340816 7.197102 14.605371 13 C 3.609925 2.432666 1.452858 4.910620 12.367662 14 C 4.481514 2.872427 2.438884 3.779964 11.382645 15 C 4.929212 3.741260 3.288774 3.587629 10.943411 16 C 5.553489 4.228364 4.209007 3.992894 11.062829 17 C 6.158030 5.194178 5.153902 4.760814 11.236823 18 C 6.438743 5.870726 5.529481 5.005488 11.055099 19 C 5.688242 5.371755 4.760323 4.974401 11.294001 20 C 4.773309 4.274024 3.541516 4.482613 11.393640 21 C 5.782191 4.334898 3.762776 2.408298 9.953452 22 C 7.086914 5.395304 5.048079 1.301417 8.877357 23 C 9.194630 7.255799 7.183833 2.306760 7.768979 24 C 9.303118 7.567959 7.258054 1.376907 6.866135 25 C 10.630408 8.981430 8.587104 2.459074 5.390406 26 C 11.808290 10.040073 9.744797 3.736849 4.831878 27 C 13.042193 11.342392 10.981888 4.876311 3.509263 28 C 13.216855 11.692505 11.194043 5.074426 2.595252 29 C 12.183991 10.806020 10.209675 4.228679 3.510613 30 C 10.857533 9.432641 8.869849 2.845149 4.833406 31 C 14.575511 13.098794 12.564711 6.476457 1.159756 32 H 2.150321 2.100299 3.131170 8.566746 16.166477 33 H 2.149884 3.228152 2.129233 7.344512 14.527645 34 H 5.853189 4.203154 4.460203 4.106171 11.182396 35 H 7.479605 6.953175 6.611651 5.421602 10.748932 36 H 6.033208 4.881976 4.038732 2.569377 9.724370 37 H 10.054828 8.033809 8.076885 3.349518 7.731845 38 H 11.850963 9.952672 9.787217 4.090812 5.633324 39 H 13.952027 12.179342 11.880540 5.838952 3.490690 40 H 12.500481 11.281362 10.589203 4.861724 3.493136 41 H 10.081106 8.808333 8.150724 2.477877 5.650069 42 H 3.933008 3.307388 2.068199 4.962126 12.158526 43 H 4.154895 2.792878 2.084976 5.128214 12.475168 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057799 3.615144 1.517752 0.000000 15 C 4.665098 4.126082 2.690411 1.569579 0.000000 16 C 5.054303 5.045609 3.894909 2.590701 1.480373 17 C 5.791972 5.752487 4.993718 3.828183 2.452384 18 C 6.371287 5.898882 5.311695 4.372465 2.813407 19 C 5.845585 4.983824 4.515360 3.891368 2.431950 20 C 4.893522 3.915296 3.184486 2.685755 1.470507 21 C 5.480901 4.795791 2.598840 1.469956 1.583599 22 C 6.613137 6.179072 3.885573 2.621546 2.680586 23 C 8.507391 8.409099 6.088379 4.795004 4.887527 24 C 8.799009 8.383117 6.045433 4.836615 4.720243 25 C 10.198403 9.654521 7.327704 6.190903 5.948880 26 C 11.285724 10.871162 8.492757 7.334803 7.188458 27 C 12.577081 12.064232 9.701457 8.585638 8.356054 28 C 12.885307 12.174719 9.894686 8.853111 8.478033 29 C 11.953525 11.108869 8.921392 7.939126 7.463995 30 C 10.589488 9.805576 7.594203 6.569974 6.133707 31 C 14.281626 13.511531 11.255688 10.248149 9.833368 32 H 1.080193 3.135937 4.463112 4.874477 5.434453 33 H 3.149947 1.079563 2.877022 4.063635 4.431895 34 H 5.117919 5.456192 4.160515 2.759675 2.220105 35 H 7.433572 6.950177 6.347366 5.370240 3.804051 36 H 5.954822 4.895084 2.757277 2.179011 2.211790 37 H 9.280667 9.332887 7.031753 5.736358 5.864530 38 H 11.217912 10.982651 8.579407 7.389062 7.384390 39 H 13.429649 12.999796 10.607460 9.477842 9.305289 40 H 12.378375 11.390152 9.314880 8.419283 7.845145 41 H 9.912725 9.000463 6.897923 5.947634 5.404925 42 H 4.145196 2.666202 1.086450 2.176199 2.903680 43 H 3.903795 3.175359 1.093047 2.120813 3.559837 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449702 0.000000 19 C 2.770736 2.379689 1.349506 0.000000 20 C 2.440750 2.731048 2.351352 1.335196 0.000000 21 C 2.639739 3.731216 4.051695 3.634815 2.644964 22 C 3.101251 4.133196 4.636636 4.574372 3.861519 23 C 4.748692 5.587756 6.304146 6.610866 6.126786 24 C 4.820637 5.534854 5.942106 6.128664 5.730812 25 C 6.057995 6.586244 6.798716 7.010602 6.774664 26 C 7.172806 7.701425 8.023876 8.331848 8.101840 27 C 8.361982 8.778780 8.965496 9.276406 9.148173 28 C 8.594956 8.893829 8.852427 9.085159 9.063494 29 C 7.698860 7.957348 7.767045 7.897558 7.906170 30 C 6.390322 6.753682 6.664077 6.770741 6.674866 31 C 9.951937 10.174608 10.047538 10.284529 10.336657 32 H 5.584024 6.248851 6.956066 6.584441 5.737099 33 H 5.523373 6.140134 6.039578 4.948753 3.931290 34 H 1.082030 2.111658 3.398283 3.852580 3.429414 35 H 3.306666 2.186945 1.088400 2.159651 3.326932 36 H 3.479176 4.384195 4.366770 3.691873 2.712018 37 H 5.576886 6.360754 7.164772 7.577332 7.136773 38 H 7.271081 7.890332 8.394365 8.754722 8.444497 39 H 9.246354 9.673067 9.931052 10.292303 10.156043 40 H 8.159643 8.315372 7.938383 7.993869 8.096973 41 H 5.799241 6.123893 5.879715 5.861539 5.785089 42 H 4.303936 5.246192 5.267687 4.263373 2.959876 43 H 4.681596 5.881396 6.294673 5.548316 4.218426 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863529 3.588525 2.540012 1.475885 0.000000 26 C 6.093397 4.721550 3.030111 2.508630 1.400382 27 C 7.278539 5.973941 4.411368 3.779826 2.421907 28 C 7.449887 6.309356 5.210817 4.270904 2.795154 29 C 6.489518 5.520477 4.950543 3.764979 2.421746 30 C 5.130016 4.135593 3.768226 2.485830 1.399849 31 C 8.828070 7.727498 6.622267 5.706386 4.230650 32 H 6.306788 7.326943 9.050530 9.462733 10.891037 33 H 5.012071 6.463530 8.798375 8.610858 9.787091 34 H 2.964110 3.082735 4.318841 4.694259 6.024144 35 H 4.879219 5.269292 6.686508 6.235672 6.900235 36 H 1.085153 2.128071 4.478493 3.909074 4.945367 37 H 4.932031 3.482942 1.080072 2.210754 2.943494 38 H 6.288640 4.841099 2.739092 2.738036 2.162194 39 H 8.220134 6.866031 5.073353 4.653929 3.404737 40 H 6.950213 6.156213 5.889925 4.632596 3.404626 41 H 4.479534 3.740982 4.033410 2.677373 2.146821 42 H 2.758502 4.154247 6.488568 6.216918 7.366910 43 H 3.075849 4.110075 6.089248 6.142217 7.426990 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412595 2.787701 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454822 3.721374 32 H 11.920408 13.238157 13.615093 12.733358 11.359462 33 H 11.057740 12.182151 12.177352 11.042187 9.794322 34 H 6.994784 8.256980 8.663618 7.911347 6.584093 35 H 8.078898 8.898953 8.693293 7.617720 6.647577 36 H 6.249345 7.317693 7.317610 6.245703 4.958543 37 H 2.924275 4.254501 5.284142 5.303617 4.303892 38 H 1.084380 2.131482 3.384946 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609829 9.729627 9.773428 8.703605 7.437220 43 H 8.496275 9.720363 9.999803 9.115081 7.800396 31 32 33 34 35 31 C 0.000000 32 H 15.024427 0.000000 33 H 13.466152 4.165298 0.000000 34 H 10.051979 5.513845 6.078187 0.000000 35 H 9.798607 7.985740 7.036753 4.190485 0.000000 36 H 8.635287 6.878193 4.878369 3.973540 5.126664 37 H 6.624227 9.745087 9.776402 5.020602 7.487432 38 H 4.583603 11.783130 11.263380 6.933093 8.520564 39 H 2.674758 14.053470 13.154434 9.060957 9.851995 40 H 2.675944 13.200020 11.229097 8.495007 7.712247 41 H 4.597454 10.727463 8.922329 6.146844 5.894639 42 H 11.080939 5.194392 2.573180 4.780666 6.249060 43 H 11.362334 4.810606 3.530624 4.759364 7.313358 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588353 2.281582 0.000000 39 H 8.308005 4.708996 2.455020 0.000000 40 H 6.575922 6.321261 4.955649 4.301348 0.000000 41 H 4.178242 4.774441 4.294951 4.954973 2.477011 42 H 2.494202 7.495642 8.824409 10.685714 8.980888 43 H 3.216663 6.968735 8.502618 10.572978 9.570390 41 42 43 41 H 0.000000 42 H 6.641604 0.000000 43 H 7.199639 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248736 0.0642516 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8908936304 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8567765466 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000001 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1102. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1805 1312. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1805. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2749 81. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 4 cycles NFock= 4 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 0.000001532 -0.000000334 0.000000099 2 9 -0.000000068 -0.000002240 -0.000000081 3 9 -0.000001324 0.000000984 -0.000000108 4 8 0.000001298 0.000000522 0.000000148 5 1 0.000001545 0.000000611 0.000000123 6 7 0.000000275 0.000001762 0.000000029 7 7 0.000001277 0.000001344 0.000000120 8 7 0.000000380 0.000001651 0.000000202 9 7 -0.000000103 0.000000062 0.000000073 10 7 -0.000001480 -0.000001398 -0.000000186 11 6 0.000000979 0.000001261 0.000000130 12 6 -0.000000063 0.000001996 0.000000183 13 6 0.000000347 0.000001735 0.000000074 14 6 0.000000533 0.000000934 -0.000000047 15 6 -0.000000065 -0.000000038 -0.000000027 16 6 0.000000049 -0.000000774 -0.000000108 17 6 -0.000000707 -0.000001351 -0.000000118 18 6 -0.000001360 -0.000001279 -0.000000113 19 6 -0.000001763 -0.000000521 -0.000000112 20 6 -0.000001068 0.000000426 -0.000000009 21 6 0.000000050 0.000000541 0.000000019 22 6 0.000000469 0.000000094 0.000000008 23 6 0.000001333 -0.000000620 0.000000053 24 6 0.000000508 -0.000000496 0.000000006 25 6 0.000000092 -0.000000653 -0.000000027 26 6 0.000000610 -0.000000959 -0.000000021 27 6 0.000000179 -0.000001202 -0.000000061 28 6 -0.000000739 -0.000001056 -0.000000100 29 6 -0.000001221 -0.000000689 -0.000000164 30 6 -0.000000829 -0.000000541 -0.000000099 31 6 -0.000001142 -0.000001204 -0.000000044 32 1 0.000001501 0.000001072 0.000000136 33 1 -0.000000668 0.000002358 0.000000074 34 1 0.000000781 -0.000001037 -0.000000007 35 1 -0.000001787 -0.000001851 -0.000000153 36 1 -0.000000441 0.000001035 0.000000030 37 1 0.000001842 -0.000000992 0.000000054 38 1 0.000001297 -0.000001039 0.000000036 39 1 0.000000584 -0.000001396 -0.000000025 40 1 -0.000001947 -0.000000620 -0.000000158 41 1 -0.000001223 -0.000000288 -0.000000085 42 1 -0.000000316 0.000002000 0.000000099 43 1 0.000000855 0.000002191 0.000000153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002358 RMS 0.000000917 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 0.000000047 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= 4.05D-11 DEPred=-2.11D-11 R=-1.92D+00 Trust test=-1.92D+00 RLast= 4.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-6.05408130D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53818 0.46182 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29316 0.00000 -0.00000 0.00000 -0.00000 3.29316 R2 3.24034 -0.00000 0.00000 -0.00000 0.00000 3.24034 R3 2.53644 -0.00000 -0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 -0.00000 -0.00000 0.00000 -0.00000 2.55232 R5 1.84796 0.00000 0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 0.00000 -0.00000 0.00000 0.00000 2.55982 R8 2.49879 0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 -0.00000 0.00000 -0.00000 0.00000 2.53378 R12 2.74550 -0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 0.00000 -0.00000 0.00000 0.00000 2.45932 R14 2.60198 -0.00000 0.00000 -0.00000 0.00000 2.60198 R15 2.19162 -0.00000 -0.00000 0.00000 0.00000 2.19162 R16 2.04127 0.00000 -0.00000 0.00000 -0.00000 2.04127 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 -0.00000 -0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 -0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 0.00000 -0.00000 -0.00000 -0.00000 2.96607 R22 2.77781 0.00000 0.00000 0.00000 0.00000 2.77781 R23 2.79750 0.00000 0.00000 0.00000 0.00000 2.79750 R24 2.77886 0.00000 0.00000 0.00000 0.00000 2.77886 R25 2.99257 -0.00000 -0.00000 0.00000 -0.00000 2.99257 R26 2.54414 0.00000 -0.00000 0.00000 -0.00000 2.54414 R27 2.04474 0.00000 0.00000 -0.00000 0.00000 2.04474 R28 2.73954 -0.00000 0.00000 -0.00000 0.00000 2.73954 R29 2.55020 -0.00000 -0.00000 0.00000 -0.00000 2.55020 R30 2.05678 -0.00000 -0.00000 -0.00000 -0.00000 2.05678 R31 2.52316 -0.00000 -0.00000 0.00000 -0.00000 2.52316 R32 2.79137 0.00000 0.00000 -0.00000 0.00000 2.79137 R33 2.05064 0.00000 -0.00000 0.00000 0.00000 2.05064 R34 2.58389 -0.00000 -0.00000 -0.00000 -0.00000 2.58389 R35 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R36 2.78902 -0.00000 -0.00000 0.00000 0.00000 2.78902 R37 2.64634 -0.00000 -0.00000 0.00000 -0.00000 2.64634 R38 2.64533 -0.00000 0.00000 0.00000 0.00000 2.64533 R39 2.61822 0.00000 -0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 -0.00000 0.00000 -0.00000 0.00000 2.04918 R41 2.64485 0.00000 0.00000 -0.00000 -0.00000 2.64485 R42 2.04842 0.00000 0.00000 -0.00000 -0.00000 2.04842 R43 2.64369 0.00000 0.00000 -0.00000 -0.00000 2.64369 R44 2.71270 0.00000 0.00000 -0.00000 -0.00000 2.71270 R45 2.61928 0.00000 -0.00000 -0.00000 -0.00000 2.61928 R46 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 -0.00000 -0.00000 0.00000 -0.00000 2.04723 A1 1.55370 -0.00000 0.00000 -0.00000 -0.00000 1.55370 A2 1.86579 0.00000 0.00000 -0.00000 0.00000 1.86579 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2.11891 A59 2.08757 -0.00000 0.00000 0.00000 0.00000 2.08757 A60 2.07671 0.00000 0.00000 -0.00000 -0.00000 2.07671 A61 2.10775 0.00000 0.00000 -0.00000 -0.00000 2.10775 A62 2.10186 -0.00000 -0.00000 0.00000 -0.00000 2.10186 A63 2.07350 -0.00000 0.00000 0.00000 0.00000 2.07350 A64 2.08904 -0.00000 -0.00000 0.00000 0.00000 2.08904 A65 2.09974 0.00000 0.00000 -0.00000 -0.00000 2.09974 A66 2.09439 -0.00000 -0.00000 0.00000 0.00000 2.09439 A67 2.09603 -0.00000 -0.00000 0.00000 -0.00000 2.09603 A68 2.09272 0.00000 -0.00000 -0.00000 -0.00000 2.09272 A69 2.09443 -0.00000 0.00000 -0.00000 0.00000 2.09443 A70 2.08932 -0.00000 -0.00000 0.00000 0.00000 2.08932 A71 2.09417 0.00000 -0.00000 0.00000 0.00000 2.09417 A72 2.09970 0.00000 0.00000 -0.00000 -0.00000 2.09970 A73 2.10749 0.00000 -0.00000 -0.00000 -0.00000 2.10749 A74 2.07889 -0.00000 0.00000 -0.00000 -0.00000 2.07889 A75 2.09681 -0.00000 0.00000 0.00000 0.00000 2.09681 A76 3.14124 0.00000 -0.00000 -0.00000 -0.00000 3.14124 A77 3.14162 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0.02199 D91 0.00888 0.00000 0.00000 -0.00000 0.00000 0.00888 D92 -3.12012 -0.00000 0.00000 -0.00000 0.00000 -3.12012 D93 3.13416 -0.00000 -0.00000 0.00000 -0.00000 3.13416 D94 -0.00643 -0.00000 -0.00000 0.00000 -0.00000 -0.00643 D95 -0.00693 -0.00000 -0.00000 0.00000 -0.00000 -0.00693 D96 3.13567 0.00000 -0.00000 0.00000 -0.00000 3.13567 D97 -0.00477 0.00000 -0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14008 -0.00000 -0.00000 0.00000 0.00000 -3.14008 D99 3.12443 0.00000 -0.00000 0.00000 -0.00000 3.12443 D100 -0.01088 0.00000 -0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 -0.00000 -0.00000 0.00000 0.00000 -0.00138 D102 -3.13954 -0.00000 -0.00000 0.00000 0.00000 -3.13954 D103 3.13395 0.00000 -0.00000 0.00000 -0.00000 3.13395 D104 -0.00421 -0.00000 -0.00000 0.00000 -0.00000 -0.00421 D105 0.00330 0.00000 0.00000 -0.00000 0.00000 0.00330 D106 -3.14002 -0.00000 0.00000 -0.00000 0.00000 -3.14002 D107 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D108 -0.00186 0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D110 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 0.00000 0.00000 -0.00000 -0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 -0.00000 0.00000 0.00163 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 0.000005 0.000004 NO Predicted change in Energy=-7.656587D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695231 5.257345 7.294677 2 9 0 -1.100804 8.022611 3.890894 3 9 0 3.912780 9.708390 3.997503 4 8 0 3.114903 5.640138 4.848046 5 1 0 3.295274 5.419609 3.912567 6 7 0 5.250520 7.453948 0.932578 7 7 0 4.383845 6.031078 2.448345 8 7 0 4.972037 7.081516 3.069443 9 7 0 2.056568 7.510322 8.469268 10 7 0 -0.504503 9.396243 15.391945 11 6 0 4.574717 6.304219 1.169943 12 6 0 5.477681 7.916562 2.150308 13 6 0 4.954532 7.172648 4.519334 14 6 0 3.552121 6.930105 5.046579 15 6 0 2.440532 8.033170 4.940773 16 6 0 1.079866 7.561357 4.598014 17 6 0 0.133636 8.438782 4.214205 18 6 0 0.374045 9.858585 4.381531 19 6 0 1.662475 10.257959 4.341340 20 6 0 2.679054 9.399446 4.452114 21 6 0 3.098816 7.552791 6.298596 22 6 0 2.318413 6.883495 7.359218 23 6 0 1.041533 5.476963 8.864613 24 6 0 1.332545 6.725926 9.338973 25 6 0 0.939171 7.282752 10.647956 26 6 0 0.403038 6.470692 11.655025 27 6 0 0.027904 7.009341 12.875167 28 6 0 0.191266 8.379791 13.107637 29 6 0 0.732499 9.200503 12.112324 30 6 0 1.102121 8.651014 10.894701 31 6 0 -0.193529 8.942222 14.371066 32 1 0 4.213589 5.650011 0.389933 33 1 0 5.989150 8.831504 2.408643 34 1 0 0.850602 6.506677 4.674673 35 1 0 -0.454869 10.488552 4.698798 36 1 0 3.738247 8.328426 6.707346 37 1 0 0.478239 4.686908 9.339028 38 1 0 0.285132 5.404507 11.496197 39 1 0 -0.385024 6.373622 13.649992 40 1 0 0.859622 10.261531 12.294778 41 1 0 1.521847 9.280140 10.119023 42 1 0 5.338629 8.148619 4.802750 43 1 0 5.601544 6.395976 4.935155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200984 0.000000 3 F 5.966631 5.290486 0.000000 4 O 2.854471 4.936041 4.232105 0.000000 5 H 3.745015 5.108972 4.333840 0.977900 0.000000 6 N 7.611928 7.029533 4.033090 4.814733 4.103883 7 N 5.595914 6.010701 4.018012 2.742556 1.924273 8 N 5.649572 6.199987 2.980568 2.947872 2.506856 9 N 2.566346 5.585064 5.317303 4.210809 5.164204 10 N 9.356017 11.598130 12.224694 11.763598 12.729024 11 C 6.848339 6.524414 4.474554 4.012543 3.153013 12 C 6.916856 6.805685 3.011925 4.247661 3.755427 13 C 4.689772 6.146907 2.790618 2.416790 2.488865 14 C 3.361564 4.917203 2.991572 1.376441 1.906188 15 C 3.715042 3.693700 2.421495 2.487967 2.935728 16 C 3.599880 2.338395 3.604964 2.809800 3.156732 17 C 4.695681 1.342226 3.992593 4.137888 4.382048 18 C 5.603870 2.405558 3.562679 5.052251 5.334606 19 C 5.807703 3.582652 2.341821 4.867297 5.124404 20 C 5.119089 4.061769 1.350629 3.805145 4.063243 21 C 2.869024 4.863596 3.256406 2.400541 3.206587 22 C 1.742666 5.001789 4.671527 2.913129 3.869965 23 C 1.714717 5.983963 7.059589 4.523086 5.441085 24 C 2.543111 6.106074 6.639579 4.952187 5.916473 25 C 3.989784 7.096955 7.678190 6.408662 7.374822 26 C 4.706868 8.059263 9.024335 7.374212 8.331595 27 C 6.082051 9.111414 10.059327 8.708557 9.671151 28 C 6.767723 9.313720 9.930226 9.180098 10.146273 29 C 6.299608 8.505312 8.730548 8.433373 9.386107 30 C 4.982865 7.368926 7.522579 7.048312 8.000131 31 C 8.198843 10.559491 11.183006 10.608365 11.574142 32 H 7.360150 6.791814 5.438335 4.591512 3.647648 33 H 7.421973 7.288266 2.757665 4.939312 4.599976 34 H 3.023020 2.592363 4.481792 2.430639 2.781896 35 H 6.223106 2.674100 4.491862 6.022680 6.354205 36 H 3.735024 5.607346 3.045983 3.327529 4.058107 37 H 2.446597 6.580459 8.095878 5.294295 6.157842 38 H 4.434276 8.161857 9.376228 7.229180 8.159205 39 H 6.779643 9.923281 11.079818 9.500618 10.453334 40 H 7.123281 8.915229 8.858472 9.049718 9.981888 41 H 4.918320 6.873810 6.585815 6.600806 7.521226 42 H 5.276696 6.504895 2.261494 3.352534 3.523524 43 H 4.703521 6.975521 3.834476 2.600436 2.705155 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185731 6.622379 6.151580 0.000000 10 N 15.683306 14.239279 13.681904 7.618349 0.000000 11 C 1.354596 1.321116 2.090491 7.815107 15.415071 12 C 1.322300 2.200080 1.340816 7.197104 14.605374 13 C 3.609925 2.432666 1.452857 4.910621 12.367664 14 C 4.481515 2.872427 2.438884 3.779964 11.382646 15 C 4.929215 3.741262 3.288775 3.587628 10.943408 16 C 5.553496 4.228370 4.209011 3.992889 11.062820 17 C 6.158042 5.194187 5.153909 4.760805 11.236806 18 C 6.438755 5.870735 5.529486 5.005478 11.055081 19 C 5.688252 5.371761 4.760328 4.974395 11.293990 20 C 4.773315 4.274027 3.541518 4.482611 11.393636 21 C 5.782192 4.334899 3.762776 2.408298 9.953453 22 C 7.086915 5.395304 5.048079 1.301417 8.877357 23 C 9.194630 7.255798 7.183833 2.306760 7.768979 24 C 9.303119 7.567959 7.258054 1.376907 6.866135 25 C 10.630409 8.981431 8.587104 2.459074 5.390406 26 C 11.808292 10.040073 9.744797 3.736849 4.831878 27 C 13.042194 11.342392 10.981889 4.876311 3.509263 28 C 13.216857 11.692506 11.194044 5.074426 2.595252 29 C 12.183993 10.806021 10.209676 4.228679 3.510613 30 C 10.857535 9.432641 8.869850 2.845149 4.833406 31 C 14.575514 13.098794 12.564712 6.476457 1.159756 32 H 2.150321 2.100299 3.131170 8.566747 16.166478 33 H 2.149884 3.228152 2.129233 7.344514 14.527649 34 H 5.853193 4.203158 4.460205 4.106167 11.182389 35 H 7.479619 6.953184 6.611656 5.421588 10.748907 36 H 6.033210 4.881977 4.038732 2.569379 9.724372 37 H 10.054828 8.033808 8.076884 3.349518 7.731845 38 H 11.850963 9.952672 9.787217 4.090812 5.633323 39 H 13.952028 12.179342 11.880540 5.838952 3.490690 40 H 12.500484 11.281363 10.589205 4.861724 3.493136 41 H 10.081108 8.808334 8.150726 2.477877 5.650069 42 H 3.933009 3.307388 2.068199 4.962127 12.158529 43 H 4.154894 2.792878 2.084976 5.128214 12.475170 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057800 3.615144 1.517752 0.000000 15 C 4.665102 4.126084 2.690410 1.569578 0.000000 16 C 5.054310 5.045613 3.894910 2.590701 1.480373 17 C 5.791985 5.752495 4.993720 3.828183 2.452385 18 C 6.371300 5.898891 5.311696 4.372465 2.813407 19 C 5.845595 4.983831 4.515360 3.891367 2.431950 20 C 4.893528 3.915300 3.184486 2.685755 1.470507 21 C 5.480903 4.795793 2.598839 1.469956 1.583599 22 C 6.613138 6.179073 3.885572 2.621546 2.680585 23 C 8.507390 8.409100 6.088379 4.795004 4.887526 24 C 8.799009 8.383118 6.045434 4.836616 4.720242 25 C 10.198404 9.654523 7.327704 6.190904 5.948878 26 C 11.285724 10.871164 8.492757 7.334804 7.188456 27 C 12.577081 12.064234 9.701458 8.585638 8.356052 28 C 12.885308 12.174721 9.894688 8.853112 8.478031 29 C 11.953527 11.108872 8.921393 7.939126 7.463992 30 C 10.589489 9.805578 7.594205 6.569974 6.133704 31 C 14.281627 13.511534 11.255690 10.248150 9.833366 32 H 1.080193 3.135937 4.463112 4.874478 5.434458 33 H 3.149947 1.079563 2.877022 4.063635 4.431897 34 H 5.117924 5.456194 4.160515 2.759675 2.220106 35 H 7.433585 6.950186 6.347366 5.370239 3.804051 36 H 5.954824 4.895085 2.757276 2.179011 2.211791 37 H 9.280666 9.332887 7.031753 5.736357 5.864529 38 H 11.217912 10.982652 8.579408 7.389062 7.384389 39 H 13.429649 12.999797 10.607461 9.477843 9.305287 40 H 12.378376 11.390155 9.314882 8.419284 7.845142 41 H 9.912726 9.000466 6.897925 5.947635 5.404922 42 H 4.145196 2.666202 1.086450 2.176199 2.903678 43 H 3.903795 3.175358 1.093047 2.120813 3.559836 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449703 0.000000 19 C 2.770736 2.379689 1.349506 0.000000 20 C 2.440750 2.731049 2.351352 1.335196 0.000000 21 C 2.639738 3.731214 4.051692 3.634813 2.644964 22 C 3.101249 4.133191 4.636631 4.574368 3.861518 23 C 4.748688 5.587749 6.304139 6.610861 6.126785 24 C 4.820631 5.534844 5.942096 6.128658 5.730810 25 C 6.057988 6.586231 6.798703 7.010594 6.774662 26 C 7.172800 7.701413 8.023863 8.331840 8.101838 27 C 8.361975 8.778767 8.965482 9.276397 9.148171 28 C 8.594948 8.893814 8.852410 9.085149 9.063491 29 C 7.698852 7.957332 7.767027 7.897547 7.906167 30 C 6.390315 6.753668 6.664060 6.770731 6.674863 31 C 9.951929 10.174592 10.047520 10.284518 10.336653 32 H 5.584032 6.248865 6.956081 6.584451 5.737105 33 H 5.523376 6.140140 6.039585 4.948758 3.931293 34 H 1.082030 2.111658 3.398283 3.852579 3.429414 35 H 3.306666 2.186945 1.088400 2.159651 3.326932 36 H 3.479176 4.384193 4.366767 3.691871 2.712019 37 H 5.576883 6.360748 7.164766 7.577328 7.136773 38 H 7.271076 7.890322 8.394354 8.754716 8.444496 39 H 9.246347 9.673054 9.931038 10.292295 10.156040 40 H 8.159634 8.315355 7.938364 7.993857 8.096969 41 H 5.799233 6.123878 5.879698 5.861529 5.785086 42 H 4.303935 5.246192 5.267685 4.263371 2.959874 43 H 4.681598 5.881398 6.294673 5.548315 4.218425 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863529 3.588525 2.540012 1.475885 0.000000 26 C 6.093397 4.721550 3.030111 2.508630 1.400382 27 C 7.278539 5.973941 4.411368 3.779826 2.421907 28 C 7.449887 6.309356 5.210817 4.270904 2.795154 29 C 6.489518 5.520477 4.950543 3.764979 2.421746 30 C 5.130016 4.135593 3.768226 2.485830 1.399849 31 C 8.828071 7.727498 6.622267 5.706386 4.230650 32 H 6.306789 7.326944 9.050530 9.462733 10.891037 33 H 5.012072 6.463531 8.798375 8.610859 9.787093 34 H 2.964110 3.082733 4.318839 4.694256 6.024139 35 H 4.879214 5.269285 6.686499 6.235658 6.900217 36 H 1.085153 2.128071 4.478494 3.909075 4.945368 37 H 4.932031 3.482942 1.080072 2.210753 2.943494 38 H 6.288640 4.841099 2.739092 2.738035 2.162194 39 H 8.220134 6.866031 5.073353 4.653929 3.404737 40 H 6.950213 6.156213 5.889925 4.632596 3.404626 41 H 4.479534 3.740982 4.033410 2.677373 2.146821 42 H 2.758501 4.154247 6.488568 6.216919 7.366912 43 H 3.075848 4.110074 6.089247 6.142217 7.426990 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412595 2.787701 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454822 3.721374 32 H 11.920408 13.238158 13.615094 12.733359 11.359463 33 H 11.057742 12.182153 12.177355 11.042190 9.794325 34 H 6.994779 8.256974 8.663612 7.911340 6.584087 35 H 8.078881 8.898933 8.693270 7.617696 6.647555 36 H 6.249346 7.317694 7.317611 6.245705 4.958545 37 H 2.924275 4.254501 5.284141 5.303617 4.303891 38 H 1.084380 2.131482 3.384946 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609830 9.729629 9.773431 8.703607 7.437222 43 H 8.496276 9.720364 9.999805 9.115082 7.800397 31 32 33 34 35 31 C 0.000000 32 H 15.024428 0.000000 33 H 13.466155 4.165298 0.000000 34 H 10.051972 5.513851 6.078189 0.000000 35 H 9.798582 7.985756 7.036760 4.190485 0.000000 36 H 8.635289 6.878195 4.878370 3.973540 5.126659 37 H 6.624227 9.745086 9.776402 5.020600 7.487423 38 H 4.583603 11.783130 11.263381 6.933090 8.520549 39 H 2.674758 14.053470 13.154437 9.060951 9.851975 40 H 2.675944 13.200021 11.229100 8.495000 7.712221 41 H 4.597454 10.727465 8.922332 6.146838 5.894617 42 H 11.080942 5.194392 2.573180 4.780666 6.249057 43 H 11.362335 4.810606 3.530623 4.759365 7.313357 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588353 2.281582 0.000000 39 H 8.308006 4.708996 2.455020 0.000000 40 H 6.575924 6.321261 4.955649 4.301348 0.000000 41 H 4.178244 4.774441 4.294951 4.954973 2.477011 42 H 2.494202 7.495642 8.824411 10.685716 8.980891 43 H 3.216660 6.968735 8.502618 10.572979 9.570391 41 42 43 41 H 0.000000 42 H 6.641606 0.000000 43 H 7.199640 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248738 0.0642516 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8909835000 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8568664169 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 2864 1719. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 186. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2781 1251. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 2 cycles NFock= 2 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 0.000001459 -0.000000342 0.000000119 2 9 0.000000007 -0.000002247 -0.000000085 3 9 -0.000001267 0.000001037 0.000000029 4 8 0.000001299 0.000000566 0.000000128 5 1 0.000001542 0.000000594 0.000000091 6 7 0.000000268 0.000001797 -0.000000028 7 7 0.000001271 0.000001363 0.000000139 8 7 0.000000394 0.000001598 0.000000124 9 7 -0.000000017 0.000000050 0.000000148 10 7 -0.000001449 -0.000001391 -0.000000161 11 6 0.000000987 0.000001284 0.000000200 12 6 -0.000000064 0.000001973 0.000000217 13 6 0.000000326 0.000001729 0.000000068 14 6 0.000000588 0.000000852 0.000000063 15 6 -0.000000052 0.000000055 0.000000058 16 6 0.000000012 -0.000000809 -0.000000058 17 6 -0.000000757 -0.000001259 -0.000000225 18 6 -0.000001302 -0.000001327 -0.000000136 19 6 -0.000001724 -0.000000607 -0.000000062 20 6 -0.000001220 0.000000436 -0.000000198 21 6 0.000000095 0.000000571 0.000000003 22 6 0.000000436 0.000000082 -0.000000026 23 6 0.000001349 -0.000000606 0.000000052 24 6 0.000000455 -0.000000520 -0.000000015 25 6 0.000000087 -0.000000649 -0.000000043 26 6 0.000000581 -0.000000954 -0.000000029 27 6 0.000000185 -0.000001171 -0.000000054 28 6 -0.000000724 -0.000001050 -0.000000085 29 6 -0.000001212 -0.000000710 -0.000000125 30 6 -0.000000821 -0.000000552 -0.000000092 31 6 -0.000001152 -0.000001232 -0.000000102 32 1 0.000001491 0.000001077 0.000000130 33 1 -0.000000661 0.000002368 0.000000072 34 1 0.000000771 -0.000001078 0.000000013 35 1 -0.000001804 -0.000001837 -0.000000218 36 1 -0.000000473 0.000001051 0.000000035 37 1 0.000001849 -0.000000985 0.000000048 38 1 0.000001278 -0.000001035 0.000000030 39 1 0.000000576 -0.000001394 -0.000000033 40 1 -0.000001925 -0.000000625 -0.000000152 41 1 -0.000001215 -0.000000285 -0.000000089 42 1 -0.000000310 0.000001990 0.000000085 43 1 0.000000844 0.000002191 0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002368 RMS 0.000000916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000042 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= -1.59D-11 DEPred=-7.66D-12 R= 2.08D+00 Trust test= 2.08D+00 RLast= 2.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-1.75952825D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99651178D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001060 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24034 0.00000 0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 -0.00000 0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 0.00000 0.00000 0.00000 0.00000 1.84796 R6 2.60110 0.00000 0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 0.00000 0.00000 0.00000 0.00000 2.55982 R8 2.49879 0.00000 0.00000 0.00000 0.00000 2.49879 R9 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 -0.00000 0.00000 0.00000 0.00000 2.53378 R12 2.74550 -0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R14 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R15 2.19162 0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 0.00000 0.00000 0.00000 0.00000 2.04127 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 -0.00000 0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 -0.00000 0.00000 -0.00000 -0.00000 2.05309 R20 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R21 2.96607 -0.00000 0.00000 0.00000 0.00000 2.96607 R22 2.77781 0.00000 0.00000 -0.00000 -0.00000 2.77781 R23 2.79750 0.00000 0.00000 0.00000 0.00000 2.79750 R24 2.77886 0.00000 0.00000 -0.00000 -0.00000 2.77886 R25 2.99257 0.00000 0.00000 0.00000 0.00000 2.99257 R26 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R27 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R28 2.73954 -0.00000 0.00000 -0.00000 -0.00000 2.73954 R29 2.55020 -0.00000 0.00000 0.00000 0.00000 2.55020 R30 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05678 R31 2.52316 -0.00000 0.00000 0.00000 0.00000 2.52316 R32 2.79137 0.00000 0.00000 0.00000 0.00000 2.79137 R33 2.05064 0.00000 0.00000 0.00000 0.00000 2.05064 R34 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R35 2.04104 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R36 2.78902 -0.00000 0.00000 -0.00000 -0.00000 2.78902 R37 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R38 2.64533 -0.00000 0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R42 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R43 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R44 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R47 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.55370 -0.00000 0.00000 -0.00000 -0.00000 1.55370 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79392 -0.00000 0.00000 -0.00000 -0.00000 1.79392 A4 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A5 1.90961 0.00000 0.00000 -0.00000 -0.00000 1.90961 A6 2.09550 -0.00000 0.00000 -0.00000 -0.00000 2.09550 A7 2.27783 -0.00000 0.00000 0.00000 0.00000 2.27783 A8 1.94999 0.00000 0.00000 0.00000 0.00000 1.94999 A9 2.00108 -0.00000 0.00000 0.00000 0.00000 2.00108 A10 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A11 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A12 1.92690 -0.00000 0.00000 0.00000 0.00000 1.92690 A13 2.21214 -0.00000 0.00000 -0.00000 -0.00000 2.21214 A14 2.14415 0.00000 0.00000 0.00000 0.00000 2.14415 A15 1.92600 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A16 1.88853 0.00000 0.00000 0.00000 0.00000 1.88853 A17 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A18 1.96016 -0.00000 0.00000 0.00000 0.00000 1.96016 A19 1.87680 0.00000 0.00000 0.00000 0.00000 1.87680 A20 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A21 1.97487 0.00000 0.00000 -0.00000 -0.00000 1.97487 A22 2.00859 -0.00000 0.00000 -0.00000 -0.00000 2.00859 A23 2.00633 0.00000 0.00000 -0.00000 -0.00000 2.00633 A24 2.11608 -0.00000 0.00000 -0.00000 -0.00000 2.11608 A25 2.10963 -0.00000 0.00000 0.00000 0.00000 2.10963 A26 2.02925 0.00000 0.00000 -0.00000 -0.00000 2.02925 A27 2.16578 0.00000 0.00000 0.00000 0.00000 2.16578 A28 1.94794 -0.00000 0.00000 0.00000 0.00000 1.94794 A29 2.07593 0.00000 0.00000 0.00000 0.00000 2.07593 A30 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A31 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A32 2.08174 -0.00000 0.00000 0.00000 0.00000 2.08174 A33 2.10196 0.00000 0.00000 -0.00000 -0.00000 2.10196 A34 2.10946 -0.00000 0.00000 -0.00000 -0.00000 2.10946 A35 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A36 2.08154 -0.00000 0.00000 -0.00000 -0.00000 2.08154 A37 2.03167 0.00000 0.00000 0.00000 0.00000 2.03167 A38 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06486 A39 2.17064 -0.00000 0.00000 -0.00000 -0.00000 2.17064 A40 2.13430 0.00000 0.00000 -0.00000 -0.00000 2.13430 A41 2.06297 0.00000 0.00000 -0.00000 -0.00000 2.06297 A42 2.11820 0.00000 0.00000 -0.00000 -0.00000 2.11820 A43 2.09611 -0.00000 0.00000 0.00000 0.00000 2.09611 A44 2.19267 0.00000 0.00000 0.00000 0.00000 2.19267 A45 2.02851 -0.00000 0.00000 -0.00000 -0.00000 2.02851 A46 2.13352 0.00000 0.00000 0.00000 0.00000 2.13352 A47 1.92954 0.00000 0.00000 -0.00000 -0.00000 1.92954 A48 1.94413 -0.00000 0.00000 -0.00000 -0.00000 1.94413 A49 1.99225 -0.00000 0.00000 -0.00000 -0.00000 1.99225 A50 2.19586 0.00000 0.00000 0.00000 0.00000 2.19586 A51 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A52 1.93209 0.00000 0.00000 0.00000 0.00000 1.93209 A53 2.10284 -0.00000 0.00000 -0.00000 -0.00000 2.10284 A54 2.24820 -0.00000 0.00000 0.00000 0.00000 2.24820 A55 1.99670 0.00000 0.00000 -0.00000 -0.00000 1.99670 A56 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A57 2.20879 0.00000 0.00000 0.00000 0.00000 2.20879 A58 2.11891 0.00000 0.00000 0.00000 0.00000 2.11891 A59 2.08757 -0.00000 0.00000 -0.00000 -0.00000 2.08757 A60 2.07671 -0.00000 0.00000 -0.00000 -0.00000 2.07671 A61 2.10775 0.00000 0.00000 0.00000 0.00000 2.10775 A62 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A63 2.07350 -0.00000 0.00000 -0.00000 -0.00000 2.07350 A64 2.08904 0.00000 0.00000 0.00000 0.00000 2.08904 A65 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A66 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A67 2.09603 -0.00000 0.00000 -0.00000 -0.00000 2.09603 A68 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A69 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A70 2.08932 -0.00000 0.00000 0.00000 0.00000 2.08932 A71 2.09417 0.00000 0.00000 -0.00000 -0.00000 2.09417 A72 2.09970 -0.00000 0.00000 0.00000 0.00000 2.09970 A73 2.10749 0.00000 0.00000 0.00000 0.00000 2.10749 A74 2.07889 -0.00000 0.00000 -0.00000 -0.00000 2.07889 A75 2.09681 -0.00000 0.00000 -0.00000 -0.00000 2.09681 A76 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 A77 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D2 3.13444 -0.00000 0.00000 -0.00000 -0.00000 3.13444 D3 -0.00873 -0.00000 0.00000 0.00000 0.00000 -0.00873 D4 3.12197 0.00000 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-2.58470 D41 2.44942 -0.00000 0.00000 -0.00001 -0.00001 2.44941 D42 -0.10031 -0.00000 0.00000 -0.00000 -0.00000 -0.10032 D43 0.07801 0.00000 0.00000 0.00000 0.00000 0.07801 D44 2.67106 0.00000 0.00000 0.00000 0.00000 2.67106 D45 -2.39295 -0.00000 0.00000 0.00000 0.00000 -2.39295 D46 0.20010 -0.00000 0.00000 0.00000 0.00000 0.20010 D47 -2.89966 0.00000 0.00000 0.00000 0.00000 -2.89966 D48 0.25885 0.00000 0.00000 0.00000 0.00000 0.25885 D49 -0.27816 0.00000 0.00000 0.00000 0.00000 -0.27816 D50 2.88035 0.00000 0.00000 0.00000 0.00000 2.88035 D51 2.27675 -0.00000 0.00000 0.00000 0.00000 2.27675 D52 -0.84792 -0.00000 0.00000 0.00000 0.00000 -0.84792 D53 0.06499 -0.00000 0.00000 -0.00001 -0.00001 0.06499 D54 3.09158 0.00000 0.00000 -0.00000 -0.00000 3.09158 D55 -2.50840 -0.00000 0.00000 -0.00001 -0.00001 -2.50841 D56 0.51818 0.00000 0.00000 -0.00000 -0.00000 0.51818 D57 1.22657 -0.00000 0.00000 -0.00001 -0.00001 1.22656 D58 -2.03003 -0.00000 0.00000 -0.00000 -0.00000 -2.03004 D59 -0.22250 -0.00000 0.00000 -0.00000 -0.00000 -0.22250 D60 -2.56455 -0.00000 0.00000 -0.00000 -0.00000 -2.56455 D61 2.28300 -0.00000 0.00000 -0.00000 -0.00000 2.28300 D62 -0.05904 -0.00000 0.00000 -0.00000 -0.00000 -0.05905 D63 3.13256 -0.00000 0.00000 -0.00000 -0.00000 3.13256 D64 -0.20338 -0.00000 0.00000 -0.00000 -0.00000 -0.20338 D65 -0.02615 -0.00000 0.00000 0.00000 0.00000 -0.02615 D66 2.92110 -0.00000 0.00000 0.00000 0.00000 2.92110 D67 -2.83580 0.00000 0.00000 -0.00000 -0.00000 -2.83581 D68 0.48865 -0.00000 0.00000 -0.00000 -0.00000 0.48864 D69 0.49638 0.00000 0.00000 0.00000 0.00000 0.49638 D70 -2.46235 0.00000 0.00000 -0.00000 -0.00000 -2.46235 D71 -0.26149 -0.00000 0.00000 0.00000 0.00000 -0.26149 D72 2.68491 0.00000 0.00000 0.00000 0.00000 2.68491 D73 2.76703 0.00000 0.00000 0.00000 0.00000 2.76704 D74 -0.25584 -0.00000 0.00000 -0.00000 -0.00000 -0.25584 D75 -0.07130 -0.00000 0.00000 -0.00001 -0.00001 -0.07131 D76 3.05459 -0.00000 0.00000 -0.00001 -0.00001 3.05458 D77 1.26037 -0.00000 0.00000 -0.00001 -0.00001 1.26036 D78 -1.89692 -0.00000 0.00000 -0.00001 -0.00001 -1.89693 D79 -2.68655 -0.00000 0.00000 -0.00001 -0.00001 -2.68656 D80 0.43934 -0.00000 0.00000 -0.00001 -0.00001 0.43934 D81 0.00837 0.00000 0.00000 -0.00000 -0.00000 0.00837 D82 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D83 -3.12118 -0.00000 0.00000 -0.00000 -0.00000 -3.12118 D84 0.01011 0.00000 0.00000 -0.00000 -0.00000 0.01011 D85 -2.95285 -0.00000 0.00000 -0.00000 -0.00000 -2.95285 D86 0.18926 -0.00000 0.00000 -0.00000 -0.00000 0.18926 D87 0.19948 -0.00000 0.00000 -0.00000 -0.00000 0.19948 D88 -2.94159 -0.00000 0.00000 -0.00000 -0.00000 -2.94160 D89 -3.13220 -0.00000 0.00000 -0.00000 -0.00000 -3.13220 D90 0.02199 -0.00000 0.00000 -0.00000 -0.00000 0.02199 D91 0.00888 -0.00000 0.00000 -0.00000 -0.00000 0.00888 D92 -3.12012 -0.00000 0.00000 -0.00000 -0.00000 -3.12012 D93 3.13416 0.00000 0.00000 0.00000 0.00000 3.13416 D94 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00643 D95 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D96 3.13567 -0.00000 0.00000 0.00000 0.00000 3.13567 D97 -0.00477 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D99 3.12443 -0.00000 0.00000 0.00000 0.00000 3.12443 D100 -0.01088 -0.00000 0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D104 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D105 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D110 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D111 -3.13895 -0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 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 0.000011 0.000004 NO Predicted change in Energy=-3.306100D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695215 5.257350 7.294674 2 9 0 -1.100798 8.022601 3.890863 3 9 0 3.912782 9.708395 3.997517 4 8 0 3.114904 5.640138 4.848048 5 1 0 3.295280 5.419608 3.912570 6 7 0 5.250516 7.453954 0.932584 7 7 0 4.383854 6.031076 2.448350 8 7 0 4.972039 7.081518 3.069449 9 7 0 2.056564 7.510322 8.469269 10 7 0 -0.504483 9.396241 15.391955 11 6 0 4.574721 6.304220 1.169949 12 6 0 5.477675 7.916569 2.150313 13 6 0 4.954532 7.172649 4.519340 14 6 0 3.552120 6.930106 5.046582 15 6 0 2.440530 8.033169 4.940771 16 6 0 1.079867 7.561354 4.598001 17 6 0 0.133638 8.438775 4.214184 18 6 0 0.374043 9.858580 4.381512 19 6 0 1.662472 10.257957 4.341332 20 6 0 2.679052 9.399446 4.452114 21 6 0 3.098810 7.552792 6.298597 22 6 0 2.318405 6.883497 7.359217 23 6 0 1.041521 5.476967 8.864611 24 6 0 1.332539 6.725927 9.338973 25 6 0 0.939171 7.282752 10.647959 26 6 0 0.403035 6.470693 11.655027 27 6 0 0.027906 7.009341 12.875171 28 6 0 0.191276 8.379789 13.107644 29 6 0 0.732511 9.200500 12.112331 30 6 0 1.102128 8.651013 10.894706 31 6 0 -0.193514 8.942220 14.371075 32 1 0 4.213597 5.650009 0.389938 33 1 0 5.989137 8.831514 2.408649 34 1 0 0.850605 6.506673 4.674659 35 1 0 -0.454876 10.488545 4.698770 36 1 0 3.738237 8.328429 6.707347 37 1 0 0.478225 4.686913 9.339025 38 1 0 0.285122 5.404509 11.496196 39 1 0 -0.385025 6.373622 13.649995 40 1 0 0.859641 10.261528 12.294788 41 1 0 1.521856 9.280138 10.119029 42 1 0 5.338628 8.148620 4.802756 43 1 0 5.601544 6.395978 4.935162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200983 0.000000 3 F 5.966628 5.290488 0.000000 4 O 2.854473 4.936038 4.232107 0.000000 5 H 3.745018 5.108967 4.333846 0.977900 0.000000 6 N 7.611926 7.029507 4.033095 4.814731 4.103881 7 N 5.595917 6.010692 4.018022 2.742557 1.924273 8 N 5.649574 6.199976 2.980574 2.947871 2.506855 9 N 2.566346 5.585084 5.317296 4.210809 5.164204 10 N 9.356017 11.598172 12.224683 11.763598 12.729025 11 C 6.848339 6.524395 4.474564 4.012541 3.153012 12 C 6.916856 6.805664 3.011926 4.247658 3.755425 13 C 4.689776 6.146903 2.790618 2.416790 2.488864 14 C 3.361566 4.917202 2.991572 1.376441 1.906188 15 C 3.715041 3.693700 2.421494 2.487966 2.935728 16 C 3.599879 2.338395 3.604966 2.809799 3.156730 17 C 4.695680 1.342226 3.992594 4.137886 4.382045 18 C 5.603867 2.405557 3.562679 5.052250 5.334604 19 C 5.807700 3.582652 2.341821 4.867297 5.124405 20 C 5.119086 4.061769 1.350629 3.805145 4.063245 21 C 2.869025 4.863600 3.256400 2.400541 3.206587 22 C 1.742666 5.001798 4.671522 2.913129 3.869965 23 C 1.714717 5.983975 7.059584 4.523088 5.441087 24 C 2.543111 6.106095 6.639573 4.952188 5.916474 25 C 3.989784 7.096984 7.678182 6.408662 7.374823 26 C 4.706869 8.059291 9.024328 7.374213 8.331596 27 C 6.082051 9.111446 10.059319 8.708557 9.671153 28 C 6.767724 9.313757 9.930217 9.180098 10.146275 29 C 6.299608 8.505351 8.730538 8.433373 9.386108 30 C 4.982864 7.368962 7.522569 7.048312 8.000132 31 C 8.198843 10.559531 11.182995 10.608365 11.574144 32 H 7.360149 6.791794 5.438346 4.591510 3.647647 33 H 7.421971 7.288242 2.757657 4.939309 4.599973 34 H 3.023020 2.592363 4.481794 2.430637 2.781892 35 H 6.223103 2.674099 4.491862 6.022678 6.354203 36 H 3.735026 5.607349 3.045973 3.327529 4.058107 37 H 2.446597 6.580471 8.095874 5.294297 6.157844 38 H 4.434277 8.161879 9.376222 7.229181 8.159207 39 H 6.779644 9.923312 11.079810 9.500619 10.453336 40 H 7.123281 8.915271 8.858461 9.049717 9.981889 41 H 4.918319 6.873846 6.585805 6.600806 7.521227 42 H 5.276700 6.504893 2.261491 3.352534 3.523523 43 H 4.703528 6.975518 3.834475 2.600435 2.705152 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186882 1.354678 0.000000 9 N 8.185728 6.622380 6.151579 0.000000 10 N 15.683300 14.239280 13.681900 7.618348 0.000000 11 C 1.354596 1.321116 2.090491 7.815106 15.415070 12 C 1.322301 2.200080 1.340816 7.197100 14.605366 13 C 3.609925 2.432665 1.452857 4.910620 12.367658 14 C 4.481512 2.872428 2.438883 3.779964 11.382645 15 C 4.929206 3.741263 3.288773 3.587632 10.943414 16 C 5.553480 4.228366 4.209005 3.992901 11.062839 17 C 6.158020 5.194181 5.153900 4.760821 11.236837 18 C 6.438736 5.870731 5.529480 5.005493 11.055108 19 C 5.688239 5.371762 4.760325 4.974402 11.294004 20 C 4.773307 4.274031 3.541518 4.482613 11.393640 21 C 5.782189 4.334900 3.762776 2.408298 9.953451 22 C 7.086912 5.395305 5.048079 1.301417 8.877356 23 C 9.194628 7.255800 7.183834 2.306760 7.768980 24 C 9.303115 7.567961 7.258054 1.376907 6.866135 25 C 10.630405 8.981432 8.587103 2.459074 5.390406 26 C 11.808288 10.040074 9.744797 3.736849 4.831879 27 C 13.042191 11.342393 10.981887 4.876311 3.509264 28 C 13.216852 11.692506 11.194041 5.074425 2.595252 29 C 12.183988 10.806021 10.209672 4.228679 3.510612 30 C 10.857530 9.432642 8.869847 2.845148 4.833406 31 C 14.575508 13.098795 12.564709 6.476457 1.159756 32 H 2.150321 2.100299 3.131170 8.566746 16.166479 33 H 2.149884 3.228152 2.129233 7.344508 14.527638 34 H 5.853178 4.203153 4.460198 4.106181 11.182410 35 H 7.479598 6.953181 6.611651 5.421606 10.748944 36 H 6.033207 4.881978 4.038733 2.569375 9.724366 37 H 10.054827 8.033811 8.076886 3.349518 7.731846 38 H 11.850961 9.952674 9.787218 4.090812 5.633324 39 H 13.952025 12.179343 11.880539 5.838952 3.490691 40 H 12.500478 11.281362 10.589200 4.861723 3.493136 41 H 10.081102 8.808334 8.150722 2.477876 5.650069 42 H 3.933009 3.307388 2.068199 4.962125 12.158521 43 H 4.154897 2.792876 2.084976 5.128212 12.475162 11 12 13 14 15 11 C 0.000000 12 C 2.091915 0.000000 13 C 3.480926 2.537594 0.000000 14 C 4.057799 3.615141 1.517752 0.000000 15 C 4.665098 4.126076 2.690410 1.569579 0.000000 16 C 5.054299 5.045599 3.894908 2.590701 1.480373 17 C 5.791970 5.752477 4.993717 3.828183 2.452385 18 C 6.371288 5.898874 5.311695 4.372465 2.813407 19 C 5.845589 4.983818 4.515360 3.891368 2.431950 20 C 4.893526 3.915291 3.184487 2.685755 1.470507 21 C 5.480901 4.795789 2.598840 1.469956 1.583599 22 C 6.613136 6.179070 3.885573 2.621547 2.680587 23 C 8.507390 8.409098 6.088381 4.795005 4.887527 24 C 8.799008 8.383115 6.045433 4.836616 4.720245 25 C 10.198403 9.654518 7.327702 6.190904 5.948882 26 C 11.285723 10.871160 8.492756 7.334804 7.188460 27 C 12.577081 12.064229 9.701455 8.585638 8.356057 28 C 12.885307 12.174715 9.894684 8.853111 8.478037 29 C 11.953525 11.108864 8.921388 7.939125 7.463999 30 C 10.589488 9.805572 7.594200 6.569973 6.133710 31 C 14.281626 13.511527 11.255685 10.248149 9.833372 32 H 1.080193 3.135937 4.463112 4.874477 5.434454 33 H 3.149947 1.079563 2.877022 4.063631 4.431886 34 H 5.117912 5.456181 4.160513 2.759675 2.220106 35 H 7.433573 6.950169 6.347366 5.370239 3.804051 36 H 5.954823 4.895083 2.757278 2.179011 2.211790 37 H 9.280667 9.332886 7.031755 5.736359 5.864530 38 H 11.217911 10.982649 8.579408 7.389063 7.384392 39 H 13.429648 12.999793 10.607459 9.477843 9.305291 40 H 12.378375 11.390147 9.314875 8.419282 7.845149 41 H 9.912725 9.000458 6.897919 5.947633 5.404928 42 H 4.145197 2.666202 1.086450 2.176199 2.903679 43 H 3.903795 3.175362 1.093047 2.120813 3.559837 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449702 0.000000 19 C 2.770736 2.379689 1.349506 0.000000 20 C 2.440750 2.731049 2.351351 1.335196 0.000000 21 C 2.639740 3.731217 4.051694 3.634814 2.644963 22 C 3.101254 4.133198 4.636636 4.574370 3.861518 23 C 4.748695 5.587758 6.304145 6.610863 6.126784 24 C 4.820643 5.534860 5.942109 6.128664 5.730811 25 C 6.058003 6.586253 6.798722 7.010603 6.774664 26 C 7.172814 7.701433 8.023880 8.331848 8.101840 27 C 8.361990 8.778790 8.965502 9.276407 9.148173 28 C 8.594966 8.893842 8.852435 9.085161 9.063494 29 C 7.698871 7.957362 7.767055 7.897561 7.906171 30 C 6.390332 6.753695 6.664085 6.770744 6.674866 31 C 9.951947 10.174621 10.047547 10.284532 10.336657 32 H 5.584022 6.248851 6.956069 6.584447 5.737105 33 H 5.523360 6.140119 6.039564 4.948741 3.931280 34 H 1.082030 2.111658 3.398283 3.852580 3.429415 35 H 3.306666 2.186945 1.088400 2.159651 3.326932 36 H 3.479177 4.384195 4.366769 3.691871 2.712016 37 H 5.576889 6.360755 7.164770 7.577329 7.136772 38 H 7.271086 7.890337 8.394367 8.754721 8.444497 39 H 9.246361 9.673076 9.931057 10.292304 10.156042 40 H 8.159655 8.315387 7.938395 7.993873 8.096973 41 H 5.799252 6.123906 5.879726 5.861543 5.785090 42 H 4.303935 5.246192 5.267686 4.263372 2.959876 43 H 4.681596 5.881396 6.294673 5.548316 4.218426 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612106 2.217249 1.367338 0.000000 25 C 4.863529 3.588525 2.540012 1.475885 0.000000 26 C 6.093397 4.721550 3.030111 2.508631 1.400382 27 C 7.278538 5.973941 4.411369 3.779826 2.421907 28 C 7.449886 6.309356 5.210817 4.270904 2.795154 29 C 6.489517 5.520476 4.950543 3.764978 2.421746 30 C 5.130015 4.135592 3.768226 2.485830 1.399849 31 C 8.828070 7.727498 6.622268 5.706386 4.230651 32 H 6.306788 7.326943 9.050530 9.462733 10.891037 33 H 5.012067 6.463527 8.798372 8.610854 9.787086 34 H 2.964113 3.082740 4.318848 4.694269 6.024156 35 H 4.879218 5.269292 6.686505 6.235674 6.900240 36 H 1.085153 2.128071 4.478493 3.909073 4.945364 37 H 4.932031 3.482942 1.080072 2.210753 2.943494 38 H 6.288641 4.841099 2.739093 2.738036 2.162194 39 H 8.220134 6.866032 5.073354 4.653929 3.404737 40 H 6.950211 6.156212 5.889925 4.632596 3.404626 41 H 4.479532 3.740981 4.033410 2.677372 2.146821 42 H 2.758503 4.154248 6.488569 6.216918 7.366909 43 H 3.075850 4.110076 6.089250 6.142217 7.426988 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398981 0.000000 30 C 2.412595 2.787701 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454822 3.721374 32 H 11.920408 13.238158 13.615094 12.733359 11.359463 33 H 11.057736 12.182146 12.177346 11.042179 9.794315 34 H 6.994795 8.256991 8.663632 7.911361 6.584106 35 H 8.078902 8.898959 8.693303 7.617732 6.647587 36 H 6.249343 7.317691 7.317606 6.245698 4.958539 37 H 2.924276 4.254502 5.284142 5.303618 4.303892 38 H 1.084380 2.131482 3.384946 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406543 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609828 9.729626 9.773425 8.703600 7.437217 43 H 8.496274 9.720360 9.999799 9.115075 7.800391 31 32 33 34 35 31 C 0.000000 32 H 15.024429 0.000000 33 H 13.466145 4.165298 0.000000 34 H 10.051993 5.513839 6.078175 0.000000 35 H 9.798618 7.985743 7.036740 4.190485 0.000000 36 H 8.635284 6.878194 4.878366 3.973542 5.126663 37 H 6.624228 9.745086 9.776400 5.020608 7.487428 38 H 4.583603 11.783130 11.263378 6.933102 8.520565 39 H 2.674758 14.053471 13.154431 9.060968 9.851999 40 H 2.675944 13.200021 11.229088 8.495021 7.712262 41 H 4.597454 10.727465 8.922322 6.146857 5.894652 42 H 11.080935 5.194392 2.573180 4.780665 6.249060 43 H 11.362328 4.810605 3.530628 4.759363 7.313358 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588352 2.281583 0.000000 39 H 8.308003 4.708997 2.455020 0.000000 40 H 6.575916 6.321261 4.955649 4.301348 0.000000 41 H 4.178237 4.774441 4.294951 4.954973 2.477011 42 H 2.494204 7.495644 8.824410 10.685713 8.980882 43 H 3.216664 6.968738 8.502619 10.572976 9.570382 41 42 43 41 H 0.000000 42 H 6.641599 0.000000 43 H 7.199633 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248733 0.0642516 0.0618849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8907245346 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8566074528 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= -0.000007 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1312. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 1211 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1312. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2502 2430. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 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 0.000001656 -0.000000257 0.000000068 2 9 -0.000000311 -0.000002268 -0.000000096 3 9 -0.000001348 0.000000987 -0.000000181 4 8 0.000001372 0.000000493 0.000000100 5 1 0.000001493 0.000000611 0.000000156 6 7 0.000000335 0.000001704 0.000000237 7 7 0.000001051 0.000001241 0.000000128 8 7 0.000000441 0.000001746 0.000000122 9 7 -0.000000082 0.000000006 -0.000000171 10 7 -0.000001493 -0.000001422 -0.000000232 11 6 0.000001021 0.000001365 0.000000041 12 6 0.000000023 0.000002048 0.000000024 13 6 0.000000376 0.000001761 0.000000162 14 6 0.000000407 0.000000863 0.000000029 15 6 -0.000000339 0.000000086 -0.000000063 16 6 0.000000168 -0.000000785 -0.000000076 17 6 -0.000000317 -0.000001617 0.000000006 18 6 -0.000001512 -0.000001228 -0.000000086 19 6 -0.000001651 -0.000000274 -0.000000194 20 6 -0.000000981 0.000000100 0.000000065 21 6 -0.000000019 0.000000559 0.000000028 22 6 0.000000496 0.000000141 0.000000086 23 6 0.000001299 -0.000000702 0.000000063 24 6 0.000000534 -0.000000397 0.000000036 25 6 0.000000087 -0.000000651 0.000000004 26 6 0.000000616 -0.000000966 -0.000000014 27 6 0.000000178 -0.000001265 -0.000000066 28 6 -0.000000721 -0.000001067 -0.000000185 29 6 -0.000001216 -0.000000658 -0.000000215 30 6 -0.000000834 -0.000000522 -0.000000089 31 6 -0.000001162 -0.000001150 0.000000082 32 1 0.000001492 0.000001075 0.000000174 33 1 -0.000000659 0.000002280 0.000000076 34 1 0.000000808 -0.000000831 -0.000000005 35 1 -0.000001834 -0.000001809 -0.000000139 36 1 -0.000000453 0.000000999 0.000000013 37 1 0.000001811 -0.000001030 0.000000083 38 1 0.000001306 -0.000001045 0.000000042 39 1 0.000000580 -0.000001400 -0.000000011 40 1 -0.000001960 -0.000000619 -0.000000153 41 1 -0.000001232 -0.000000290 -0.000000076 42 1 -0.000000299 0.000002007 0.000000088 43 1 0.000000870 0.000002181 0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002280 RMS 0.000000917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000089 Search for a local minimum. Step number 245 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 245 DE= 1.82D-11 DEPred=-3.31D-12 R=-5.50D+00 Trust test=-5.50D+00 RLast= 3.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-1.84294019D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99651189D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007315 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 -0.00000 0.00000 -0.00000 -0.00000 3.29316 R2 3.24034 -0.00000 0.00000 0.00000 0.00000 3.24034 R3 2.53644 0.00000 0.00000 -0.00000 -0.00000 2.53644 R4 2.55232 -0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84796 -0.00000 0.00000 -0.00000 -0.00000 1.84796 R6 2.60110 0.00000 0.00000 0.00000 0.00000 2.60110 R7 2.55982 -0.00000 0.00000 -0.00000 -0.00000 2.55982 R8 2.49879 -0.00000 0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 0.00000 0.00000 -0.00000 -0.00000 2.55997 R10 2.49655 0.00000 0.00000 -0.00000 -0.00000 2.49655 R11 2.53378 0.00000 0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 -0.00000 0.00000 -0.00000 -0.00000 2.74550 R13 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R14 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R15 2.19162 -0.00000 0.00000 -0.00000 -0.00000 2.19162 R16 2.04127 -0.00000 0.00000 -0.00000 -0.00000 2.04127 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86814 0.00000 0.00000 -0.00000 -0.00000 2.86814 R19 2.05309 0.00000 0.00000 0.00000 0.00000 2.05309 R20 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R21 2.96607 0.00000 0.00000 -0.00001 -0.00001 2.96606 R22 2.77781 -0.00000 0.00000 0.00000 0.00000 2.77782 R23 2.79750 -0.00000 0.00000 0.00000 0.00000 2.79750 R24 2.77886 -0.00000 0.00000 0.00000 0.00000 2.77886 R25 2.99257 -0.00000 0.00000 -0.00000 -0.00000 2.99257 R26 2.54414 -0.00000 0.00000 -0.00000 -0.00000 2.54414 R27 2.04474 -0.00000 0.00000 -0.00000 -0.00000 2.04474 R28 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R29 2.55020 0.00000 0.00000 -0.00000 -0.00000 2.55019 R30 2.05678 0.00000 0.00000 -0.00000 -0.00000 2.05678 R31 2.52316 0.00000 0.00000 -0.00000 -0.00000 2.52315 R32 2.79137 -0.00000 0.00000 0.00000 0.00000 2.79137 R33 2.05064 -0.00000 0.00000 -0.00000 -0.00000 2.05064 R34 2.58389 0.00000 0.00000 -0.00000 -0.00000 2.58389 R35 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R36 2.78902 0.00000 0.00000 -0.00000 -0.00000 2.78902 R37 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R38 2.64533 0.00000 0.00000 0.00000 0.00000 2.64533 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R41 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R42 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R43 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R44 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 R47 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.55370 0.00000 0.00000 -0.00000 -0.00000 1.55370 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79392 0.00000 0.00000 0.00000 0.00000 1.79392 A4 1.79324 -0.00000 0.00000 -0.00000 -0.00000 1.79324 A5 1.90961 0.00000 0.00000 0.00000 0.00000 1.90961 A6 2.09550 -0.00000 0.00000 0.00000 0.00000 2.09550 A7 2.27783 -0.00000 0.00000 -0.00000 -0.00000 2.27783 A8 1.94999 -0.00000 0.00000 -0.00000 -0.00000 1.94999 A9 2.00108 -0.00000 0.00000 -0.00000 -0.00000 2.00108 A10 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A11 2.12379 -0.00000 0.00000 -0.00000 -0.00000 2.12379 A12 1.92690 -0.00000 0.00000 -0.00000 -0.00000 1.92690 A13 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A14 2.14415 0.00000 0.00000 -0.00000 -0.00000 2.14415 A15 1.92600 0.00000 0.00000 0.00000 0.00000 1.92601 A16 1.88853 -0.00000 0.00000 -0.00000 -0.00000 1.88853 A17 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A18 1.96016 0.00000 0.00000 -0.00000 -0.00000 1.96016 A19 1.87680 -0.00000 0.00000 0.00000 0.00000 1.87680 A20 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A21 1.97487 -0.00000 0.00000 0.00000 0.00000 1.97487 A22 2.00859 -0.00000 0.00000 0.00000 0.00000 2.00860 A23 2.00633 -0.00000 0.00000 0.00000 0.00000 2.00633 A24 2.11608 0.00000 0.00000 -0.00000 -0.00000 2.11608 A25 2.10963 0.00000 0.00000 -0.00001 -0.00001 2.10962 A26 2.02925 -0.00000 0.00000 0.00001 0.00001 2.02926 A27 2.16578 0.00000 0.00000 0.00000 0.00000 2.16578 A28 1.94794 0.00000 0.00000 -0.00000 -0.00000 1.94794 A29 2.07593 -0.00000 0.00000 -0.00001 -0.00001 2.07591 A30 2.09364 0.00000 0.00000 0.00000 0.00000 2.09365 A31 2.09936 0.00000 0.00000 -0.00000 -0.00000 2.09936 A32 2.08174 -0.00000 0.00000 -0.00000 -0.00000 2.08174 A33 2.10196 -0.00000 0.00000 0.00000 0.00000 2.10196 A34 2.10946 0.00000 0.00000 0.00000 0.00000 2.10946 A35 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A36 2.08154 0.00000 0.00000 -0.00000 -0.00000 2.08154 A37 2.03167 -0.00000 0.00000 -0.00001 -0.00001 2.03166 A38 2.06486 0.00000 0.00000 0.00000 0.00000 2.06487 A39 2.17064 -0.00000 0.00000 0.00000 0.00000 2.17064 A40 2.13430 -0.00000 0.00000 0.00001 0.00001 2.13431 A41 2.06297 -0.00000 0.00000 0.00000 0.00000 2.06297 A42 2.11820 -0.00000 0.00000 0.00000 0.00000 2.11820 A43 2.09611 0.00000 0.00000 -0.00001 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0.00000 -0.00000 -0.00000 2.10186 A63 2.07350 -0.00000 0.00000 0.00000 0.00000 2.07350 A64 2.08904 -0.00000 0.00000 -0.00000 -0.00000 2.08904 A65 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A66 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A67 2.09603 -0.00000 0.00000 0.00000 0.00000 2.09603 A68 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A69 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A70 2.08932 -0.00000 0.00000 -0.00000 -0.00000 2.08932 A71 2.09417 -0.00000 0.00000 0.00000 0.00000 2.09417 A72 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A73 2.10749 -0.00000 0.00000 0.00000 0.00000 2.10749 A74 2.07889 0.00000 0.00000 0.00000 0.00000 2.07889 A75 2.09681 -0.00000 0.00000 -0.00000 -0.00000 2.09681 A76 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 A77 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D2 3.13444 0.00000 0.00000 -0.00000 -0.00000 3.13444 D3 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D4 3.12198 -0.00000 0.00000 -0.00000 -0.00000 3.12197 D5 -0.84940 -0.00000 0.00000 0.00000 0.00000 -0.84940 D6 1.68805 0.00000 0.00000 0.00001 0.00001 1.68806 D7 2.91110 -0.00000 0.00000 0.00001 0.00001 2.91111 D8 -0.00816 -0.00000 0.00000 0.00000 0.00000 -0.00816 D9 3.13411 -0.00000 0.00000 0.00000 0.00000 3.13412 D10 0.00732 0.00000 0.00000 -0.00000 -0.00000 0.00732 D11 -3.13052 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D12 -0.00058 0.00000 0.00000 -0.00000 -0.00000 -0.00058 D13 3.11970 0.00000 0.00000 0.00001 0.00001 3.11971 D14 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.13673 -0.00000 0.00000 0.00000 0.00000 -3.13673 D16 -0.00450 -0.00000 0.00000 0.00000 0.00000 -0.00450 D17 3.13350 0.00000 0.00000 0.00000 0.00000 3.13351 D18 -3.12183 -0.00000 0.00000 -0.00001 -0.00001 -3.12185 D19 0.01617 -0.00000 0.00000 -0.00001 -0.00001 0.01616 D20 -0.84256 0.00000 0.00000 0.00001 0.00001 -0.84255 D21 -2.99357 0.00000 0.00000 0.00001 0.00001 -2.99356 D22 1.21626 0.00000 0.00000 0.00002 0.00002 1.21628 D23 2.27259 0.00000 0.00000 0.00003 0.00003 2.27262 D24 0.12158 0.00000 0.00000 0.00003 0.00003 0.12161 D25 -1.95177 0.00000 0.00000 0.00003 0.00003 -1.95174 D26 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D27 -3.13207 -0.00000 0.00000 0.00000 0.00000 -3.13207 D28 -0.00259 0.00000 0.00000 0.00000 0.00000 -0.00259 D29 -3.13472 0.00000 0.00000 0.00000 0.00000 -3.13472 D30 1.17089 0.00000 0.00000 -0.00001 -0.00001 1.17087 D31 -1.32501 -0.00000 0.00000 -0.00003 -0.00003 -1.32504 D32 -2.63033 -0.00000 0.00000 -0.00002 -0.00002 -2.63035 D33 -3.00355 0.00000 0.00000 -0.00001 -0.00001 -3.00356 D34 0.78374 0.00000 0.00000 -0.00003 -0.00003 0.78371 D35 -0.52158 0.00000 0.00000 -0.00002 -0.00002 -0.52160 D36 -0.90514 0.00000 0.00000 -0.00002 -0.00002 -0.90516 D37 2.88214 -0.00000 0.00000 -0.00003 -0.00003 2.88212 D38 1.57683 -0.00000 0.00000 -0.00002 -0.00002 1.57681 D39 -0.03497 0.00000 0.00000 0.00002 0.00002 -0.03495 D40 -2.58470 -0.00000 0.00000 0.00001 0.00001 -2.58470 D41 2.44941 0.00000 0.00000 0.00003 0.00003 2.44945 D42 -0.10032 0.00000 0.00000 0.00002 0.00002 -0.10030 D43 0.07801 -0.00000 0.00000 -0.00002 -0.00002 0.07800 D44 2.67106 0.00000 0.00000 -0.00001 -0.00001 2.67105 D45 -2.39295 0.00000 0.00000 -0.00001 -0.00001 -2.39295 D46 0.20010 0.00000 0.00000 0.00000 0.00000 0.20010 D47 -2.89966 -0.00000 0.00000 -0.00004 -0.00004 -2.89970 D48 0.25885 -0.00000 0.00000 -0.00003 -0.00003 0.25882 D49 -0.27816 -0.00000 0.00000 -0.00003 -0.00003 -0.27819 D50 2.88035 0.00000 0.00000 -0.00002 -0.00002 2.88033 D51 2.27675 -0.00000 0.00000 -0.00005 -0.00005 2.27671 D52 -0.84792 -0.00000 0.00000 -0.00004 -0.00004 -0.84795 D53 0.06499 0.00000 0.00000 0.00006 0.00006 0.06505 D54 3.09158 0.00000 0.00000 0.00005 0.00005 3.09162 D55 -2.50841 0.00000 0.00000 0.00004 0.00004 -2.50837 D56 0.51818 0.00000 0.00000 0.00003 0.00003 0.51821 D57 1.22656 0.00000 0.00000 0.00007 0.00007 1.22663 D58 -2.03004 0.00000 0.00000 0.00005 0.00005 -2.02998 D59 -0.22250 0.00000 0.00000 0.00002 0.00002 -0.22248 D60 -2.56455 0.00000 0.00000 0.00002 0.00002 -2.56453 D61 2.28300 0.00000 0.00000 -0.00000 -0.00000 2.28300 D62 -0.05905 0.00000 0.00000 -0.00000 -0.00000 -0.05905 D63 3.13256 0.00000 0.00000 0.00001 0.00001 3.13257 D64 -0.20338 0.00000 0.00000 0.00001 0.00001 -0.20337 D65 -0.02615 -0.00000 0.00000 -0.00000 -0.00000 -0.02615 D66 2.92110 -0.00000 0.00000 0.00000 0.00000 2.92110 D67 -2.83581 -0.00000 0.00000 0.00001 0.00001 -2.83580 D68 0.48864 -0.00000 0.00000 0.00001 0.00001 0.48866 D69 0.49638 0.00000 0.00000 0.00001 0.00001 0.49639 D70 -2.46235 0.00000 0.00000 0.00001 0.00001 -2.46234 D71 -0.26149 -0.00000 0.00000 -0.00001 -0.00001 -0.26150 D72 2.68491 -0.00000 0.00000 -0.00001 -0.00001 2.68490 D73 2.76704 0.00000 0.00000 -0.00003 -0.00003 2.76701 D74 -0.25584 0.00000 0.00000 -0.00001 -0.00001 -0.25585 D75 -0.07131 0.00000 0.00000 0.00006 0.00006 -0.07125 D76 3.05458 0.00000 0.00000 0.00006 0.00006 3.05465 D77 1.26036 0.00000 0.00000 0.00005 0.00005 1.26041 D78 -1.89693 0.00000 0.00000 0.00005 0.00005 -1.89687 D79 -2.68656 0.00000 0.00000 0.00005 0.00005 -2.68651 D80 0.43934 0.00000 0.00000 0.00005 0.00005 0.43939 D81 0.00837 -0.00000 0.00000 -0.00000 -0.00000 0.00837 D82 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D83 -3.12118 0.00000 0.00000 0.00000 0.00000 -3.12118 D84 0.01011 -0.00000 0.00000 0.00000 0.00000 0.01011 D85 -2.95285 0.00000 0.00000 0.00000 0.00000 -2.95285 D86 0.18926 0.00000 0.00000 0.00000 0.00000 0.18927 D87 0.19948 0.00000 0.00000 0.00000 0.00000 0.19948 D88 -2.94160 0.00000 0.00000 0.00001 0.00001 -2.94159 D89 -3.13220 0.00000 0.00000 0.00000 0.00000 -3.13220 D90 0.02199 0.00000 0.00000 0.00000 0.00000 0.02199 D91 0.00888 0.00000 0.00000 0.00000 0.00000 0.00888 D92 -3.12012 -0.00000 0.00000 0.00000 0.00000 -3.12012 D93 3.13416 -0.00000 0.00000 -0.00000 -0.00000 3.13416 D94 -0.00643 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D95 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D96 3.13567 0.00000 0.00000 0.00000 0.00000 3.13567 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 D99 3.12443 0.00000 0.00000 0.00000 0.00000 3.12443 D100 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D101 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13395 0.00000 0.00000 -0.00000 -0.00000 3.13395 D104 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D110 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D112 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000482 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-8.505338D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695309 5.257315 7.294691 2 9 0 -1.100839 8.022675 3.891075 3 9 0 3.912763 9.708378 3.997432 4 8 0 3.114902 5.640134 4.848023 5 1 0 3.295265 5.419607 3.912542 6 7 0 5.250529 7.453919 0.932545 7 7 0 4.383835 6.031067 2.448317 8 7 0 4.972034 7.081504 3.069411 9 7 0 2.056588 7.510315 8.469256 10 7 0 -0.504604 9.396275 15.391879 11 6 0 4.574713 6.304198 1.169915 12 6 0 5.477690 7.916539 2.150272 13 6 0 4.954535 7.172640 4.519301 14 6 0 3.552128 6.930098 5.046559 15 6 0 2.440549 8.033169 4.940784 16 6 0 1.079862 7.561377 4.598069 17 6 0 0.133622 8.438822 4.214335 18 6 0 0.374056 9.858620 4.381690 19 6 0 1.662488 10.257973 4.341434 20 6 0 2.679065 9.399449 4.452129 21 6 0 3.098854 7.552776 6.298592 22 6 0 2.318456 6.883479 7.359217 23 6 0 1.041593 5.476939 8.864620 24 6 0 1.332574 6.725914 9.338965 25 6 0 0.939174 7.282749 10.647936 26 6 0 0.403052 6.470691 11.655012 27 6 0 0.027891 7.009348 12.875142 28 6 0 0.191215 8.379806 13.107593 29 6 0 0.732437 9.200517 12.112273 30 6 0 1.102086 8.651019 10.894663 31 6 0 -0.193608 8.942246 14.371010 32 1 0 4.213583 5.649987 0.389908 33 1 0 5.989168 8.831477 2.408604 34 1 0 0.850594 6.506696 4.674711 35 1 0 -0.454830 10.488588 4.699025 36 1 0 3.738298 8.328401 6.707338 37 1 0 0.478311 4.686879 9.339039 38 1 0 0.285174 5.404500 11.496199 39 1 0 -0.385029 6.373630 13.649972 40 1 0 0.859531 10.261552 12.294713 41 1 0 1.521803 9.280145 10.118979 42 1 0 5.338631 8.148614 4.802710 43 1 0 5.601553 6.395973 4.935122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200986 0.000000 3 F 5.966656 5.290474 0.000000 4 O 2.854467 4.936063 4.232103 0.000000 5 H 3.745015 5.109027 4.333828 0.977900 0.000000 6 N 7.611936 7.029670 4.033080 4.814737 4.103884 7 N 5.595910 6.010799 4.017995 2.742555 1.924272 8 N 5.649565 6.200058 2.980561 2.947872 2.506855 9 N 2.566346 5.584944 5.317338 4.210812 5.164206 10 N 9.356017 11.597877 12.224728 11.763601 12.729025 11 C 6.848345 6.524552 4.474536 4.012544 3.153013 12 C 6.916859 6.805785 3.011924 4.247664 3.755428 13 C 4.689757 6.146933 2.790627 2.416793 2.488868 14 C 3.361560 4.917212 2.991582 1.376442 1.906189 15 C 3.715055 3.693702 2.421498 2.487966 2.935733 16 C 3.599896 2.338396 3.604956 2.809811 3.156760 17 C 4.695684 1.342226 3.992584 4.137903 4.382091 18 C 5.603864 2.405559 3.562678 5.052260 5.334641 19 C 5.807701 3.582648 2.341822 4.867297 5.124421 20 C 5.119103 4.061769 1.350628 3.805146 4.063249 21 C 2.869023 4.863575 3.256441 2.400543 3.206590 22 C 1.742666 5.001735 4.671559 2.913130 3.869967 23 C 1.714717 5.983889 7.059618 4.523084 5.441084 24 C 2.543111 6.105947 6.639612 4.952189 5.916474 25 C 3.989784 7.096782 7.678223 6.408664 7.374822 26 C 4.706868 8.059098 9.024369 7.374216 8.331598 27 C 6.082050 9.111220 10.059361 8.708561 9.671154 28 C 6.767723 9.313493 9.930260 9.180101 10.146274 29 C 6.299608 8.505076 8.730582 8.433375 9.386105 30 C 4.982864 7.368713 7.522613 7.048313 8.000129 31 C 8.198843 10.559248 11.183040 10.608368 11.574143 32 H 7.360158 6.791973 5.438314 4.591513 3.647648 33 H 7.421975 7.288353 2.757678 4.939316 4.599978 34 H 3.023044 2.592367 4.481780 2.430650 2.781920 35 H 6.223086 2.674105 4.491863 6.022682 6.354238 36 H 3.735018 5.607322 3.046041 3.327530 4.058109 37 H 2.446597 6.580392 8.095905 5.294292 6.157840 38 H 4.434276 8.161726 9.376261 7.229185 8.159211 39 H 6.779643 9.923095 11.079851 9.500624 10.453338 40 H 7.123281 8.914974 8.858505 9.049718 9.981885 41 H 4.918319 6.873592 6.585849 6.600805 7.521222 42 H 5.276683 6.504900 2.261511 3.352536 3.523525 43 H 4.703495 6.975547 3.834488 2.600446 2.705167 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185747 6.622383 6.151588 0.000000 10 N 15.683324 14.239286 13.681920 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815118 15.415080 12 C 1.322301 2.200081 1.340816 7.197119 14.605397 13 C 3.609924 2.432666 1.452857 4.910628 12.367688 14 C 4.481525 2.872430 2.438887 3.779967 11.382652 15 C 4.929249 3.741279 3.288787 3.587606 10.943371 16 C 5.553564 4.228418 4.209047 3.992830 11.062717 17 C 6.158159 5.194268 5.153969 4.760701 11.236616 18 C 6.438880 5.870811 5.529543 5.005362 11.054866 19 C 5.688346 5.371812 4.760367 4.974319 11.293854 20 C 4.773362 4.274049 3.541537 4.482591 11.393590 21 C 5.782209 4.334904 3.762780 2.408299 9.953455 22 C 7.086929 5.395307 5.048081 1.301417 8.877357 23 C 9.194640 7.255796 7.183831 2.306760 7.768979 24 C 9.303132 7.567961 7.258059 1.376907 6.866136 25 C 10.630424 8.981434 8.587113 2.459074 5.390406 26 C 11.808306 10.040077 9.744806 3.736849 4.831879 27 C 13.042210 11.342397 10.981900 4.876311 3.509264 28 C 13.216873 11.692511 11.194058 5.074426 2.595252 29 C 12.184010 10.806025 10.209690 4.228680 3.510613 30 C 10.857551 9.432645 8.869861 2.845150 4.833406 31 C 14.575531 13.098800 12.564727 6.476458 1.159755 32 H 2.150321 2.100299 3.131170 8.566757 16.166481 33 H 2.149884 3.228152 2.129233 7.344533 14.527681 34 H 5.853244 4.203195 4.460231 4.106123 11.182304 35 H 7.479753 6.953263 6.611710 5.421436 10.748616 36 H 6.033225 4.881980 4.038734 2.569391 9.724393 37 H 10.054836 8.033804 8.076881 3.349518 7.731844 38 H 11.850977 9.952676 9.787223 4.090812 5.633324 39 H 13.952043 12.179347 11.880551 5.838953 3.490690 40 H 12.500501 11.281367 10.589220 4.861725 3.493137 41 H 10.081124 8.808336 8.150738 2.477878 5.650070 42 H 3.933007 3.307387 2.068199 4.962136 12.158559 43 H 4.154887 2.792882 2.084976 5.128221 12.475205 11 12 13 14 15 11 C 0.000000 12 C 2.091916 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057807 3.615153 1.517752 0.000000 15 C 4.665132 4.126110 2.690406 1.569574 0.000000 16 C 5.054377 5.045666 3.894921 2.590706 1.480375 17 C 5.792099 5.752582 4.993739 3.828189 2.452386 18 C 6.371416 5.898982 5.311705 4.372463 2.813405 19 C 5.845676 4.983901 4.515361 3.891361 2.431944 20 C 4.893566 3.915338 3.184486 2.685755 1.470508 21 C 5.480916 4.795805 2.598833 1.469956 1.583599 22 C 6.613148 6.179084 3.885569 2.621547 2.680580 23 C 8.507396 8.409106 6.088375 4.795002 4.887523 24 C 8.799017 8.383131 6.045438 4.836617 4.720225 25 C 10.198412 9.654539 7.327716 6.190907 5.948853 26 C 11.285732 10.871179 8.492768 7.334807 7.188435 27 C 12.577090 12.064251 9.701473 8.585642 8.356026 28 C 12.885316 12.174741 9.894707 8.853116 8.477997 29 C 11.953534 11.108893 8.921414 7.939130 7.463954 30 C 10.589497 9.805598 7.594222 6.569977 6.133669 31 C 14.281636 13.511556 11.255712 10.248155 9.833330 32 H 1.080193 3.135938 4.463113 4.874485 5.434490 33 H 3.149948 1.079563 2.877020 4.063644 4.431921 34 H 5.117975 5.456232 4.160525 2.759679 2.220107 35 H 7.433710 6.950279 6.347365 5.370228 3.804044 36 H 5.954834 4.895097 2.757267 2.179013 2.211793 37 H 9.280669 9.332892 7.031747 5.736355 5.864528 38 H 11.217921 10.982664 8.579414 7.389066 7.384376 39 H 13.429658 12.999814 10.607475 9.477848 9.305264 40 H 12.378383 11.390179 9.314905 8.419288 7.845099 41 H 9.912733 9.000486 6.897943 5.947637 5.404882 42 H 4.145196 2.666201 1.086451 2.176197 2.903665 43 H 3.903794 3.175350 1.093047 2.120814 3.559830 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770730 2.379685 1.349504 0.000000 20 C 2.440749 2.731050 2.351354 1.335195 0.000000 21 C 2.639731 3.731193 4.051660 3.634791 2.644967 22 C 3.101225 4.133143 4.636574 4.574332 3.861515 23 C 4.748663 5.587692 6.304077 6.610825 6.126783 24 C 4.820576 5.534742 5.941984 6.128589 5.730794 25 C 6.057914 6.586095 6.798552 7.010500 6.774634 26 C 7.172734 7.701286 8.023723 8.331753 8.101814 27 C 8.361897 8.778619 8.965317 9.276295 9.148140 28 C 8.594854 8.893640 8.852215 9.085026 9.063451 29 C 7.698750 7.957147 7.766818 7.897414 7.906121 30 C 6.390219 6.753497 6.663868 6.770609 6.674822 31 C 9.951829 10.174407 10.047313 10.284387 10.336610 32 H 5.584106 6.248994 6.956211 6.584541 5.737146 33 H 5.523422 6.140217 6.039666 4.948826 3.931331 34 H 1.082030 2.111659 3.398285 3.852574 3.429412 35 H 3.306665 2.186948 1.088400 2.159651 3.326933 36 H 3.479170 4.384170 4.366730 3.691847 2.712027 37 H 5.576863 6.360698 7.164711 7.577296 7.136773 38 H 7.271027 7.890222 8.394243 8.754647 8.444480 39 H 9.246275 9.672914 9.930883 10.292198 10.156012 40 H 8.159523 8.315155 7.938134 7.993710 8.096917 41 H 5.799131 6.123699 5.879494 5.861396 5.785039 42 H 4.303933 5.246192 5.267673 4.263355 2.959862 43 H 4.681609 5.881415 6.294675 5.548310 4.218422 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612107 2.217249 1.367338 0.000000 25 C 4.863531 3.588525 2.540012 1.475885 0.000000 26 C 6.093398 4.721549 3.030111 2.508630 1.400382 27 C 7.278540 5.973941 4.411368 3.779826 2.421907 28 C 7.449889 6.309357 5.210816 4.270904 2.795154 29 C 6.489520 5.520477 4.950542 3.764979 2.421746 30 C 5.130018 4.135593 3.768225 2.485830 1.399849 31 C 8.828073 7.727499 6.622267 5.706386 4.230651 32 H 6.306804 7.326955 9.050536 9.462740 10.891043 33 H 5.012085 6.463543 8.798384 8.610875 9.787114 34 H 2.964110 3.082719 4.318821 4.694212 6.024079 35 H 4.879168 5.269207 6.686411 6.235509 6.900014 36 H 1.085153 2.128073 4.478494 3.909083 4.945381 37 H 4.932031 3.482942 1.080072 2.210753 2.943493 38 H 6.288640 4.841098 2.739092 2.738035 2.162194 39 H 8.220135 6.866031 5.073353 4.653928 3.404737 40 H 6.950216 6.156213 5.889924 4.632597 3.404626 41 H 4.479537 3.740982 4.033410 2.677373 2.146821 42 H 2.758494 4.154245 6.488566 6.216927 7.366927 43 H 3.075833 4.110064 6.089238 6.142221 7.427005 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920415 13.238163 13.615097 12.733362 11.359467 33 H 11.057761 12.182176 12.177382 11.042220 9.794352 34 H 6.994727 8.256911 8.663534 7.911256 6.584009 35 H 8.078689 8.898709 8.693006 7.617413 6.647298 36 H 6.249355 7.317707 7.317630 6.245728 4.958566 37 H 2.924275 4.254500 5.284140 5.303616 4.303890 38 H 1.084380 2.131482 3.384946 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406544 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609844 9.729648 9.773455 8.703634 7.437245 43 H 8.496289 9.720384 9.999832 9.115112 7.800421 31 32 33 34 35 31 C 0.000000 32 H 15.024431 0.000000 33 H 13.466186 4.165298 0.000000 34 H 10.051890 5.513908 6.078222 0.000000 35 H 9.798301 7.985902 7.036843 4.190487 0.000000 36 H 8.635309 6.878206 4.878383 3.973540 5.126603 37 H 6.624226 9.745090 9.776409 5.020587 7.487343 38 H 4.583604 11.783139 11.263396 6.933054 8.520394 39 H 2.674758 14.053477 13.154458 9.060894 9.851762 40 H 2.675945 13.200022 11.229134 8.494908 7.711911 41 H 4.597454 10.727467 8.922361 6.146755 5.894346 42 H 11.080970 5.194391 2.573178 4.780665 6.249033 43 H 11.362368 4.810606 3.530611 4.759379 7.313345 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588356 2.281583 0.000000 39 H 8.308016 4.708995 2.455021 0.000000 40 H 6.575951 6.321259 4.955649 4.301348 0.000000 41 H 4.178272 4.774440 4.294951 4.954973 2.477011 42 H 2.494193 7.495639 8.824419 10.685734 8.980921 43 H 3.216636 6.968723 8.502625 10.572998 9.570426 41 42 43 41 H 0.000000 42 H 6.641630 0.000000 43 H 7.199665 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248754 0.0642520 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8920835848 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8579664918 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-97198.chk" B after Tr= 0.000030 -0.000020 0.000017 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2864 1719. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3339 1232. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 4 cycles NFock= 4 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 0.000001353 -0.000000335 0.000000034 2 9 -0.000000179 -0.000002247 -0.000000164 3 9 -0.000001251 0.000001060 0.000000026 4 8 0.000001378 0.000000540 0.000000123 5 1 0.000001538 0.000000736 0.000000128 6 7 0.000000286 0.000001863 0.000000055 7 7 0.000001200 0.000001343 0.000000185 8 7 0.000000534 0.000001673 0.000000091 9 7 0.000000080 -0.000000110 0.000000079 10 7 -0.000001452 -0.000001429 -0.000000206 11 6 0.000001094 0.000001378 0.000000161 12 6 -0.000000237 0.000001804 0.000000061 13 6 0.000000421 0.000001662 -0.000000017 14 6 0.000000541 0.000000865 0.000000053 15 6 -0.000000275 -0.000000052 -0.000000084 16 6 0.000000181 -0.000000894 -0.000000024 17 6 -0.000000504 -0.000001455 -0.000000070 18 6 -0.000001437 -0.000001353 -0.000000245 19 6 -0.000001562 -0.000000415 -0.000000119 20 6 -0.000001148 0.000000336 -0.000000003 21 6 0.000000017 0.000000694 0.000000170 22 6 0.000000365 0.000000140 0.000000112 23 6 0.000001388 -0.000000621 0.000000045 24 6 0.000000487 -0.000000369 -0.000000023 25 6 0.000000045 -0.000000667 -0.000000039 26 6 0.000000591 -0.000000914 -0.000000018 27 6 0.000000192 -0.000001166 -0.000000101 28 6 -0.000000701 -0.000001052 -0.000000118 29 6 -0.000001212 -0.000000766 -0.000000116 30 6 -0.000000833 -0.000000568 -0.000000067 31 6 -0.000001152 -0.000001167 -0.000000044 32 1 0.000001461 0.000001089 0.000000099 33 1 -0.000000739 0.000002348 0.000000051 34 1 0.000000759 -0.000000963 0.000000020 35 1 -0.000001867 -0.000001792 -0.000000248 36 1 -0.000000498 0.000001042 0.000000024 37 1 0.000001847 -0.000001012 0.000000075 38 1 0.000001291 -0.000001059 0.000000033 39 1 0.000000564 -0.000001390 -0.000000010 40 1 -0.000001923 -0.000000617 -0.000000130 41 1 -0.000001186 -0.000000290 -0.000000107 42 1 -0.000000277 0.000002001 0.000000076 43 1 0.000000819 0.000002127 0.000000255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002348 RMS 0.000000915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000066 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= -4.41D-11 DEPred=-8.51D-11 R= 5.19D-01 Trust test= 5.19D-01 RLast= 2.37D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00200 0.00323 0.00329 0.00560 0.00933 Eigenvalues --- 0.01178 0.01312 0.01508 0.01638 0.01820 Eigenvalues --- 0.01861 0.01913 0.01973 0.02038 0.02071 Eigenvalues --- 0.02104 0.02149 0.02154 0.02168 0.02176 Eigenvalues --- 0.02207 0.02216 0.02255 0.02285 0.02436 Eigenvalues --- 0.02447 0.02526 0.02595 0.02606 0.02720 Eigenvalues --- 0.03135 0.03574 0.04242 0.05113 0.05500 Eigenvalues --- 0.05738 0.05801 0.06628 0.06862 0.07327 Eigenvalues --- 0.07365 0.08197 0.09203 0.10121 0.11998 Eigenvalues --- 0.12780 0.14172 0.15536 0.15784 0.15873 Eigenvalues --- 0.15926 0.15976 0.16002 0.16008 0.16126 Eigenvalues --- 0.16612 0.17457 0.18572 0.19361 0.20471 Eigenvalues --- 0.21969 0.22322 0.22890 0.23266 0.23795 Eigenvalues --- 0.23891 0.24218 0.24488 0.24784 0.25040 Eigenvalues --- 0.25120 0.25223 0.25941 0.26953 0.27765 Eigenvalues --- 0.29639 0.29965 0.30723 0.31027 0.32154 Eigenvalues --- 0.33176 0.33890 0.34390 0.34859 0.35000 Eigenvalues --- 0.35083 0.35281 0.35320 0.35387 0.35432 Eigenvalues --- 0.35448 0.35479 0.35574 0.35710 0.35810 Eigenvalues --- 0.36170 0.36235 0.36643 0.40326 0.42262 Eigenvalues --- 0.42538 0.43508 0.43982 0.45847 0.46586 Eigenvalues --- 0.46607 0.48019 0.48124 0.49044 0.49585 Eigenvalues --- 0.50534 0.50704 0.51515 0.52289 0.53811 Eigenvalues --- 0.54215 0.56314 0.56685 0.58160 0.60173 Eigenvalues --- 0.64054 0.68468 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-8.66079677D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57508 0.42492 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002687 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29316 0.00000 0.00000 0.00000 0.00000 3.29316 R2 3.24034 0.00000 -0.00000 -0.00000 -0.00000 3.24034 R3 2.53644 -0.00000 0.00000 -0.00000 0.00000 2.53644 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84796 -0.00000 0.00000 -0.00000 0.00000 1.84796 R6 2.60110 -0.00000 -0.00000 -0.00000 -0.00000 2.60110 R7 2.55982 -0.00000 0.00000 -0.00000 0.00000 2.55982 R8 2.49879 -0.00000 0.00000 -0.00000 -0.00000 2.49879 R9 2.55997 -0.00000 0.00000 0.00000 0.00000 2.55997 R10 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R11 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R12 2.74550 0.00000 0.00000 0.00000 0.00000 2.74550 R13 2.45932 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2.52315 R32 2.79137 0.00000 -0.00000 0.00000 0.00000 2.79137 R33 2.05064 0.00000 0.00000 0.00000 0.00000 2.05064 R34 2.58389 -0.00000 0.00000 0.00000 0.00000 2.58389 R35 2.04104 -0.00000 -0.00000 0.00000 0.00000 2.04104 R36 2.78902 -0.00000 0.00000 -0.00000 -0.00000 2.78902 R37 2.64634 -0.00000 -0.00000 -0.00000 -0.00000 2.64634 R38 2.64533 -0.00000 -0.00000 -0.00000 -0.00000 2.64533 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R41 2.64485 0.00000 -0.00000 0.00000 -0.00000 2.64485 R42 2.04842 0.00000 -0.00000 0.00000 0.00000 2.04842 R43 2.64369 -0.00000 -0.00000 0.00000 -0.00000 2.64369 R44 2.71270 0.00000 -0.00000 0.00000 0.00000 2.71270 R45 2.61928 -0.00000 -0.00000 0.00000 0.00000 2.61928 R46 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R47 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.55370 -0.00000 0.00000 -0.00000 -0.00000 1.55370 A2 1.86579 -0.00000 -0.00000 -0.00000 -0.00000 1.86579 A3 1.79392 -0.00000 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0.00001 -0.90515 D37 2.88212 0.00000 0.00001 0.00000 0.00001 2.88213 D38 1.57681 0.00000 0.00001 0.00000 0.00001 1.57682 D39 -0.03495 -0.00000 -0.00001 0.00000 -0.00001 -0.03496 D40 -2.58470 0.00000 -0.00000 -0.00000 -0.00000 -2.58470 D41 2.44945 -0.00000 -0.00001 -0.00000 -0.00002 2.44943 D42 -0.10030 -0.00000 -0.00001 -0.00000 -0.00001 -0.10031 D43 0.07800 -0.00000 0.00001 -0.00000 0.00001 0.07800 D44 2.67105 -0.00000 0.00000 0.00000 0.00000 2.67106 D45 -2.39295 -0.00000 0.00000 -0.00000 0.00000 -2.39295 D46 0.20010 -0.00000 -0.00000 -0.00000 -0.00000 0.20010 D47 -2.89970 0.00000 0.00002 0.00000 0.00002 -2.89968 D48 0.25882 0.00000 0.00001 0.00000 0.00001 0.25884 D49 -0.27819 0.00000 0.00001 0.00000 0.00001 -0.27818 D50 2.88033 0.00000 0.00001 0.00000 0.00001 2.88034 D51 2.27671 0.00000 0.00002 0.00000 0.00002 2.27673 D52 -0.84795 -0.00000 0.00001 0.00000 0.00002 -0.84794 D53 0.06505 -0.00000 -0.00003 -0.00000 -0.00003 0.06502 D54 3.09162 -0.00000 -0.00002 -0.00000 -0.00002 3.09160 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0.02199 D91 0.00888 0.00000 -0.00000 0.00000 0.00000 0.00888 D92 -3.12012 0.00000 -0.00000 0.00000 0.00000 -3.12012 D93 3.13416 0.00000 0.00000 -0.00000 -0.00000 3.13415 D94 -0.00643 0.00000 0.00000 -0.00000 -0.00000 -0.00644 D95 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D96 3.13567 -0.00000 -0.00000 -0.00000 -0.00000 3.13567 D97 -0.00477 -0.00000 -0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D99 3.12443 -0.00000 -0.00000 0.00000 0.00000 3.12443 D100 -0.01088 -0.00000 -0.00000 -0.00000 -0.00000 -0.01088 D101 -0.00138 0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.13954 0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13395 -0.00000 0.00000 -0.00000 0.00000 3.13395 D104 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D105 0.00330 0.00000 -0.00000 0.00000 0.00000 0.00330 D106 -3.14002 0.00000 -0.00000 0.00000 -0.00000 -3.14002 D107 3.14145 0.00000 -0.00000 0.00000 0.00000 3.14146 D108 -0.00186 0.00000 -0.00000 0.00000 0.00000 -0.00186 D109 0.00091 -0.00000 -0.00000 0.00000 0.00000 0.00091 D110 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D111 -3.13895 -0.00000 -0.00000 0.00000 0.00000 -3.13895 D112 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 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 0.000027 0.000004 NO Predicted change in Energy=-3.530921D-11 Optimization stopped. -- Number of steps exceeded, NStep= 246 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7427 -DE/DX = 0.0 ! ! R2 R(1,23) 1.7147 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3422 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3506 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9779 -DE/DX = 0.0 ! ! R6 R(4,14) 1.3764 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3546 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3223 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3547 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3211 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3408 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4529 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3014 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3769 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1598 -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) 1.0865 -DE/DX = 0.0 ! ! R20 R(13,43) 1.093 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5696 -DE/DX = 0.0 ! ! R22 R(14,21) 1.47 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4804 -DE/DX = 0.0 ! ! R24 R(15,20) 1.4705 -DE/DX = 0.0 ! ! R25 R(15,21) 1.5836 -DE/DX = 0.0 ! ! R26 R(16,17) 1.3463 -DE/DX = 0.0 ! ! R27 R(16,34) 1.082 -DE/DX = 0.0 ! ! R28 R(17,18) 1.4497 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3495 -DE/DX = 0.0 ! ! R30 R(18,35) 1.0884 -DE/DX = 0.0 ! ! R31 R(19,20) 1.3352 -DE/DX = 0.0 ! ! R32 R(21,22) 1.4771 -DE/DX = 0.0 ! ! R33 R(21,36) 1.0852 -DE/DX = 0.0 ! ! R34 R(23,24) 1.3673 -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) 1.4004 -DE/DX = 0.0 ! ! R38 R(25,30) 1.3998 -DE/DX = 0.0 ! ! R39 R(26,27) 1.3855 -DE/DX = 0.0 ! ! R40 R(26,38) 1.0844 -DE/DX = 0.0 ! ! R41 R(27,28) 1.3996 -DE/DX = 0.0 ! ! R42 R(27,39) 1.084 -DE/DX = 0.0 ! ! R43 R(28,29) 1.399 -DE/DX = 0.0 ! ! R44 R(28,31) 1.4355 -DE/DX = 0.0 ! ! R45 R(29,30) 1.3861 -DE/DX = 0.0 ! ! R46 R(29,40) 1.0841 -DE/DX = 0.0 ! ! R47 R(30,41) 1.0833 -DE/DX = 0.0 ! ! A1 A(22,1,23) 89.0205 -DE/DX = 0.0 ! ! A2 A(5,4,14) 106.902 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.7841 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.745 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.4126 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.0632 -DE/DX = 0.0 ! ! A7 A(12,8,13) 130.5102 -DE/DX = 0.0 ! ! A8 A(22,9,24) 111.726 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.6532 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.6626 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.6842 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.403 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.746 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.8506 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.352 -DE/DX = 0.0 ! ! A16 A(8,13,42) 108.205 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.1441 -DE/DX = 0.0 ! ! A18 A(14,13,42) 112.3089 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.5326 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.2562 -DE/DX = 0.0 ! ! A21 A(4,14,13) 113.1515 -DE/DX = 0.0 ! ! A22 A(4,14,15) 115.084 -DE/DX = 0.0 ! ! A23 A(4,14,21) 114.9541 -DE/DX = 0.0 ! ! A24 A(13,14,15) 121.2427 -DE/DX = 0.0 ! ! A25 A(13,14,21) 120.8724 -DE/DX = 0.0 ! ! A26 A(14,15,16) 116.2679 -DE/DX = 0.0 ! ! A27 A(14,15,20) 124.0899 -DE/DX = 0.0 ! ! A28 A(16,15,20) 111.6087 -DE/DX = 0.0 ! ! A29 A(16,15,21) 118.9414 -DE/DX = 0.0 ! ! A30 A(20,15,21) 119.9569 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.2846 -DE/DX = 0.0 ! ! A32 A(15,16,34) 119.275 -DE/DX = 0.0 ! ! A33 A(17,16,34) 120.4333 -DE/DX = 0.0 ! ! A34 A(2,17,16) 120.8632 -DE/DX = 0.0 ! ! A35 A(2,17,18) 118.9459 -DE/DX = 0.0 ! ! A36 A(16,17,18) 119.2636 -DE/DX = 0.0 ! ! A37 A(17,18,19) 116.4058 -DE/DX = 0.0 ! ! A38 A(17,18,35) 118.3081 -DE/DX = 0.0 ! ! A39 A(19,18,35) 124.3685 -DE/DX = 0.0 ! ! A40 A(18,19,20) 122.2868 -DE/DX = 0.0 ! ! A41 A(3,20,15) 118.1996 -DE/DX = 0.0 ! ! A42 A(3,20,19) 121.3638 -DE/DX = 0.0 ! ! A43 A(15,20,19) 120.098 -DE/DX = 0.0 ! ! A44 A(14,21,22) 125.6307 -DE/DX = 0.0 ! ! A45 A(14,21,36) 116.225 -DE/DX = 0.0 ! ! A46 A(15,21,22) 122.2413 -DE/DX = 0.0 ! ! A47 A(15,21,36) 110.5544 -DE/DX = 0.0 ! ! A48 A(22,21,36) 111.3905 -DE/DX = 0.0 ! ! A49 A(1,22,9) 114.1474 -DE/DX = 0.0 ! ! A50 A(1,22,21) 125.8135 -DE/DX = 0.0 ! ! A51 A(9,22,21) 120.0337 -DE/DX = 0.0 ! ! A52 A(1,23,24) 110.7005 -DE/DX = 0.0 ! ! A53 A(1,23,37) 120.4836 -DE/DX = 0.0 ! ! A54 A(24,23,37) 128.8124 -DE/DX = 0.0 ! ! A55 A(9,24,23) 114.4026 -DE/DX = 0.0 ! ! A56 A(9,24,25) 119.0406 -DE/DX = 0.0 ! ! A57 A(23,24,25) 126.5542 -DE/DX = 0.0 ! ! A58 A(24,25,26) 121.4045 -DE/DX = 0.0 ! ! A59 A(24,25,30) 119.6089 -DE/DX = 0.0 ! ! A60 A(26,25,30) 118.9867 -DE/DX = 0.0 ! ! A61 A(25,26,27) 120.7654 -DE/DX = 0.0 ! ! A62 A(25,26,38) 120.4277 -DE/DX = 0.0 ! ! A63 A(27,26,38) 118.8031 -DE/DX = 0.0 ! ! A64 A(26,27,28) 119.6929 -DE/DX = 0.0 ! ! A65 A(26,27,39) 120.3065 -DE/DX = 0.0 ! ! A66 A(28,27,39) 119.9997 -DE/DX = 0.0 ! ! A67 A(27,28,29) 120.0939 -DE/DX = 0.0 ! ! A68 A(27,28,31) 119.9038 -DE/DX = 0.0 ! ! A69 A(29,28,31) 120.002 -DE/DX = 0.0 ! ! A70 A(28,29,30) 119.709 -DE/DX = 0.0 ! ! A71 A(28,29,40) 119.9869 -DE/DX = 0.0 ! ! A72 A(30,29,40) 120.3041 -DE/DX = 0.0 ! ! A73 A(25,30,29) 120.7503 -DE/DX = 0.0 ! ! A74 A(25,30,41) 119.1116 -DE/DX = 0.0 ! ! A75 A(29,30,41) 120.1381 -DE/DX = 0.0 ! ! A76 L(10,31,28,39,-1) 179.9798 -DE/DX = 0.0 ! ! A77 L(10,31,28,39,-2) 180.0016 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) 0.4432 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 179.5899 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.5001 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 178.8759 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -48.667 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) 96.7182 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 166.7941 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) -0.4673 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.5716 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) 0.4194 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) -179.3654 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.0332 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) 178.746 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.3168 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.7212 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) -0.2581 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) 179.5366 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) -178.8684 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) 0.9263 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) -48.2747 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -171.5187 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) 69.6873 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) 130.2108 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 6.9669 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) -111.8272 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) -0.2538 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -179.4546 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.1486 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.6059 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 67.0864 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -75.9184 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -150.7073 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -172.091 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 44.9042 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -29.8847 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -51.8613 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) 165.1339 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 90.345 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.0029 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -148.0923 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 140.3422 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -5.7473 -DE/DX = 0.0 ! ! D43 D(4,14,21,22) 4.4692 -DE/DX = 0.0 ! ! D44 D(4,14,21,36) 153.0403 -DE/DX = 0.0 ! ! D45 D(13,14,21,22) -137.106 -DE/DX = 0.0 ! ! D46 D(13,14,21,36) 11.4652 -DE/DX = 0.0 ! ! D47 D(14,15,16,17) -166.1396 -DE/DX = 0.0 ! ! D48 D(14,15,16,34) 14.8302 -DE/DX = 0.0 ! ! D49 D(20,15,16,17) -15.9383 -DE/DX = 0.0 ! ! D50 D(20,15,16,34) 165.0315 -DE/DX = 0.0 ! ! D51 D(21,15,16,17) 130.4469 -DE/DX = 0.0 ! ! D52 D(21,15,16,34) -48.5833 -DE/DX = 0.0 ! ! D53 D(14,15,20,3) 3.7255 -DE/DX = 0.0 ! ! D54 D(14,15,20,19) 177.1358 -DE/DX = 0.0 ! ! D55 D(16,15,20,3) -143.7198 -DE/DX = 0.0 ! ! D56 D(16,15,20,19) 29.6905 -DE/DX = 0.0 ! ! D57 D(21,15,20,3) 70.2789 -DE/DX = 0.0 ! ! D58 D(21,15,20,19) -116.3108 -DE/DX = 0.0 ! ! D59 D(16,15,21,22) -12.7476 -DE/DX = 0.0 ! ! D60 D(16,15,21,36) -146.9372 -DE/DX = 0.0 ! ! D61 D(20,15,21,22) 130.8063 -DE/DX = 0.0 ! ! D62 D(20,15,21,36) -3.3832 -DE/DX = 0.0 ! ! D63 D(15,16,17,2) 179.4829 -DE/DX = 0.0 ! ! D64 D(15,16,17,18) -11.6522 -DE/DX = 0.0 ! ! D65 D(34,16,17,2) -1.4983 -DE/DX = 0.0 ! ! D66 D(34,16,17,18) 167.3666 -DE/DX = 0.0 ! ! D67 D(2,17,18,19) -162.4794 -DE/DX = 0.0 ! ! D68 D(2,17,18,35) 27.9976 -DE/DX = 0.0 ! ! D69 D(16,17,18,19) 28.4408 -DE/DX = 0.0 ! ! D70 D(16,17,18,35) -141.0822 -DE/DX = 0.0 ! ! D71 D(17,18,19,20) -14.9826 -DE/DX = 0.0 ! ! D72 D(35,18,19,20) 153.8337 -DE/DX = 0.0 ! ! D73 D(18,19,20,3) 158.5388 -DE/DX = 0.0 ! ! D74 D(18,19,20,15) -14.6589 -DE/DX = 0.0 ! ! D75 D(14,21,22,1) -4.0836 -DE/DX = 0.0 ! ! D76 D(14,21,22,9) 175.0171 -DE/DX = 0.0 ! ! D77 D(15,21,22,1) 72.2154 -DE/DX = 0.0 ! ! D78 D(15,21,22,9) -108.6839 -DE/DX = 0.0 ! ! D79 D(36,21,22,1) -153.9267 -DE/DX = 0.0 ! ! D80 D(36,21,22,9) 25.174 -DE/DX = 0.0 ! ! D81 D(1,23,24,9) 0.4795 -DE/DX = 0.0 ! ! D82 D(1,23,24,25) 179.8888 -DE/DX = 0.0 ! ! D83 D(37,23,24,9) -178.8304 -DE/DX = 0.0 ! ! D84 D(37,23,24,25) 0.5789 -DE/DX = 0.0 ! ! D85 D(9,24,25,26) -169.1858 -DE/DX = 0.0 ! ! D86 D(9,24,25,30) 10.8441 -DE/DX = 0.0 ! ! D87 D(23,24,25,26) 11.4294 -DE/DX = 0.0 ! ! D88 D(23,24,25,30) -168.5407 -DE/DX = 0.0 ! ! D89 D(24,25,26,27) -179.4616 -DE/DX = 0.0 ! ! D90 D(24,25,26,38) 1.2598 -DE/DX = 0.0 ! ! D91 D(30,25,26,27) 0.5087 -DE/DX = 0.0 ! ! D92 D(30,25,26,38) -178.7699 -DE/DX = 0.0 ! ! D93 D(24,25,30,29) 179.5738 -DE/DX = 0.0 ! ! D94 D(24,25,30,41) -0.3687 -DE/DX = 0.0 ! ! D95 D(26,25,30,29) -0.3969 -DE/DX = 0.0 ! ! D96 D(26,25,30,41) 179.6605 -DE/DX = 0.0 ! ! D97 D(25,26,27,28) -0.2736 -DE/DX = 0.0 ! ! D98 D(25,26,27,39) -179.9136 -DE/DX = 0.0 ! ! D99 D(38,26,27,28) 179.0165 -DE/DX = 0.0 ! ! D100 D(38,26,27,39) -0.6235 -DE/DX = 0.0 ! ! D101 D(26,27,28,29) -0.079 -DE/DX = 0.0 ! ! D102 D(26,27,28,31) -179.8824 -DE/DX = 0.0 ! ! D103 D(39,27,28,29) 179.5621 -DE/DX = 0.0 ! ! D104 D(39,27,28,31) -0.2413 -DE/DX = 0.0 ! ! D105 D(27,28,29,30) 0.1889 -DE/DX = 0.0 ! ! D106 D(27,28,29,40) -179.9097 -DE/DX = 0.0 ! ! D107 D(31,28,29,30) 179.9921 -DE/DX = 0.0 ! ! D108 D(31,28,29,40) -0.1065 -DE/DX = 0.0 ! ! D109 D(28,29,30,25) 0.0524 -DE/DX = 0.0 ! ! D110 D(28,29,30,41) 179.9944 -DE/DX = 0.0 ! ! D111 D(40,29,30,25) -179.8487 -DE/DX = 0.0 ! ! D112 D(40,29,30,41) 0.0933 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695309 5.257315 7.294691 2 9 0 -1.100839 8.022675 3.891075 3 9 0 3.912763 9.708378 3.997432 4 8 0 3.114902 5.640134 4.848023 5 1 0 3.295265 5.419607 3.912542 6 7 0 5.250529 7.453919 0.932545 7 7 0 4.383835 6.031067 2.448317 8 7 0 4.972034 7.081504 3.069411 9 7 0 2.056588 7.510315 8.469256 10 7 0 -0.504604 9.396275 15.391879 11 6 0 4.574713 6.304198 1.169915 12 6 0 5.477690 7.916539 2.150272 13 6 0 4.954535 7.172640 4.519301 14 6 0 3.552128 6.930098 5.046559 15 6 0 2.440549 8.033169 4.940784 16 6 0 1.079862 7.561377 4.598069 17 6 0 0.133622 8.438822 4.214335 18 6 0 0.374056 9.858620 4.381690 19 6 0 1.662488 10.257973 4.341434 20 6 0 2.679065 9.399449 4.452129 21 6 0 3.098854 7.552776 6.298592 22 6 0 2.318456 6.883479 7.359217 23 6 0 1.041593 5.476939 8.864620 24 6 0 1.332574 6.725914 9.338965 25 6 0 0.939174 7.282749 10.647936 26 6 0 0.403052 6.470691 11.655012 27 6 0 0.027891 7.009348 12.875142 28 6 0 0.191215 8.379806 13.107593 29 6 0 0.732437 9.200517 12.112273 30 6 0 1.102086 8.651019 10.894663 31 6 0 -0.193608 8.942246 14.371010 32 1 0 4.213583 5.649987 0.389908 33 1 0 5.989168 8.831477 2.408604 34 1 0 0.850594 6.506696 4.674711 35 1 0 -0.454830 10.488588 4.699025 36 1 0 3.738298 8.328401 6.707338 37 1 0 0.478311 4.686879 9.339039 38 1 0 0.285174 5.404500 11.496199 39 1 0 -0.385029 6.373630 13.649972 40 1 0 0.859531 10.261552 12.294713 41 1 0 1.521803 9.280145 10.118979 42 1 0 5.338631 8.148614 4.802710 43 1 0 5.601553 6.395973 4.935122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200986 0.000000 3 F 5.966656 5.290474 0.000000 4 O 2.854467 4.936063 4.232103 0.000000 5 H 3.745015 5.109027 4.333828 0.977900 0.000000 6 N 7.611936 7.029670 4.033080 4.814737 4.103884 7 N 5.595910 6.010799 4.017995 2.742555 1.924272 8 N 5.649565 6.200058 2.980561 2.947872 2.506855 9 N 2.566346 5.584944 5.317338 4.210812 5.164206 10 N 9.356017 11.597877 12.224728 11.763601 12.729025 11 C 6.848345 6.524552 4.474536 4.012544 3.153013 12 C 6.916859 6.805785 3.011924 4.247664 3.755428 13 C 4.689757 6.146933 2.790627 2.416793 2.488868 14 C 3.361560 4.917212 2.991582 1.376442 1.906189 15 C 3.715055 3.693702 2.421498 2.487966 2.935733 16 C 3.599896 2.338396 3.604956 2.809811 3.156760 17 C 4.695684 1.342226 3.992584 4.137903 4.382091 18 C 5.603864 2.405559 3.562678 5.052260 5.334641 19 C 5.807701 3.582648 2.341822 4.867297 5.124421 20 C 5.119103 4.061769 1.350628 3.805146 4.063249 21 C 2.869023 4.863575 3.256441 2.400543 3.206590 22 C 1.742666 5.001735 4.671559 2.913130 3.869967 23 C 1.714717 5.983889 7.059618 4.523084 5.441084 24 C 2.543111 6.105947 6.639612 4.952189 5.916474 25 C 3.989784 7.096782 7.678223 6.408664 7.374822 26 C 4.706868 8.059098 9.024369 7.374216 8.331598 27 C 6.082050 9.111220 10.059361 8.708561 9.671154 28 C 6.767723 9.313493 9.930260 9.180101 10.146274 29 C 6.299608 8.505076 8.730582 8.433375 9.386105 30 C 4.982864 7.368713 7.522613 7.048313 8.000129 31 C 8.198843 10.559248 11.183040 10.608368 11.574143 32 H 7.360158 6.791973 5.438314 4.591513 3.647648 33 H 7.421975 7.288353 2.757678 4.939316 4.599978 34 H 3.023044 2.592367 4.481780 2.430650 2.781920 35 H 6.223086 2.674105 4.491863 6.022682 6.354238 36 H 3.735018 5.607322 3.046041 3.327530 4.058109 37 H 2.446597 6.580392 8.095905 5.294292 6.157840 38 H 4.434276 8.161726 9.376261 7.229185 8.159211 39 H 6.779643 9.923095 11.079851 9.500624 10.453338 40 H 7.123281 8.914974 8.858505 9.049718 9.981885 41 H 4.918319 6.873592 6.585849 6.600805 7.521222 42 H 5.276683 6.504900 2.261511 3.352536 3.523525 43 H 4.703495 6.975547 3.834488 2.600446 2.705167 6 7 8 9 10 6 N 0.000000 7 N 2.252384 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185747 6.622383 6.151588 0.000000 10 N 15.683324 14.239286 13.681920 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815118 15.415080 12 C 1.322301 2.200081 1.340816 7.197119 14.605397 13 C 3.609924 2.432666 1.452857 4.910628 12.367688 14 C 4.481525 2.872430 2.438887 3.779967 11.382652 15 C 4.929249 3.741279 3.288787 3.587606 10.943371 16 C 5.553564 4.228418 4.209047 3.992830 11.062717 17 C 6.158159 5.194268 5.153969 4.760701 11.236616 18 C 6.438880 5.870811 5.529543 5.005362 11.054866 19 C 5.688346 5.371812 4.760367 4.974319 11.293854 20 C 4.773362 4.274049 3.541537 4.482591 11.393590 21 C 5.782209 4.334904 3.762780 2.408299 9.953455 22 C 7.086929 5.395307 5.048081 1.301417 8.877357 23 C 9.194640 7.255796 7.183831 2.306760 7.768979 24 C 9.303132 7.567961 7.258059 1.376907 6.866136 25 C 10.630424 8.981434 8.587113 2.459074 5.390406 26 C 11.808306 10.040077 9.744806 3.736849 4.831879 27 C 13.042210 11.342397 10.981900 4.876311 3.509264 28 C 13.216873 11.692511 11.194058 5.074426 2.595252 29 C 12.184010 10.806025 10.209690 4.228680 3.510613 30 C 10.857551 9.432645 8.869861 2.845150 4.833406 31 C 14.575531 13.098800 12.564727 6.476458 1.159755 32 H 2.150321 2.100299 3.131170 8.566757 16.166481 33 H 2.149884 3.228152 2.129233 7.344533 14.527681 34 H 5.853244 4.203195 4.460231 4.106123 11.182304 35 H 7.479753 6.953263 6.611710 5.421436 10.748616 36 H 6.033225 4.881980 4.038734 2.569391 9.724393 37 H 10.054836 8.033804 8.076881 3.349518 7.731844 38 H 11.850977 9.952676 9.787223 4.090812 5.633324 39 H 13.952043 12.179347 11.880551 5.838953 3.490690 40 H 12.500501 11.281367 10.589220 4.861725 3.493137 41 H 10.081124 8.808336 8.150738 2.477878 5.650070 42 H 3.933007 3.307387 2.068199 4.962136 12.158559 43 H 4.154887 2.792882 2.084976 5.128221 12.475205 11 12 13 14 15 11 C 0.000000 12 C 2.091916 0.000000 13 C 3.480926 2.537593 0.000000 14 C 4.057807 3.615153 1.517752 0.000000 15 C 4.665132 4.126110 2.690406 1.569574 0.000000 16 C 5.054377 5.045666 3.894921 2.590706 1.480375 17 C 5.792099 5.752582 4.993739 3.828189 2.452386 18 C 6.371416 5.898982 5.311705 4.372463 2.813405 19 C 5.845676 4.983901 4.515361 3.891361 2.431944 20 C 4.893566 3.915338 3.184486 2.685755 1.470508 21 C 5.480916 4.795805 2.598833 1.469956 1.583599 22 C 6.613148 6.179084 3.885569 2.621547 2.680580 23 C 8.507396 8.409106 6.088375 4.795002 4.887523 24 C 8.799017 8.383131 6.045438 4.836617 4.720225 25 C 10.198412 9.654539 7.327716 6.190907 5.948853 26 C 11.285732 10.871179 8.492768 7.334807 7.188435 27 C 12.577090 12.064251 9.701473 8.585642 8.356026 28 C 12.885316 12.174741 9.894707 8.853116 8.477997 29 C 11.953534 11.108893 8.921414 7.939130 7.463954 30 C 10.589497 9.805598 7.594222 6.569977 6.133669 31 C 14.281636 13.511556 11.255712 10.248155 9.833330 32 H 1.080193 3.135938 4.463113 4.874485 5.434490 33 H 3.149948 1.079563 2.877020 4.063644 4.431921 34 H 5.117975 5.456232 4.160525 2.759679 2.220107 35 H 7.433710 6.950279 6.347365 5.370228 3.804044 36 H 5.954834 4.895097 2.757267 2.179013 2.211793 37 H 9.280669 9.332892 7.031747 5.736355 5.864528 38 H 11.217921 10.982664 8.579414 7.389066 7.384376 39 H 13.429658 12.999814 10.607475 9.477848 9.305264 40 H 12.378383 11.390179 9.314905 8.419288 7.845099 41 H 9.912733 9.000486 6.897943 5.947637 5.404882 42 H 4.145196 2.666201 1.086451 2.176197 2.903665 43 H 3.903794 3.175350 1.093047 2.120814 3.559830 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412945 1.449704 0.000000 19 C 2.770730 2.379685 1.349504 0.000000 20 C 2.440749 2.731050 2.351354 1.335195 0.000000 21 C 2.639731 3.731193 4.051660 3.634791 2.644967 22 C 3.101225 4.133143 4.636574 4.574332 3.861515 23 C 4.748663 5.587692 6.304077 6.610825 6.126783 24 C 4.820576 5.534742 5.941984 6.128589 5.730794 25 C 6.057914 6.586095 6.798552 7.010500 6.774634 26 C 7.172734 7.701286 8.023723 8.331753 8.101814 27 C 8.361897 8.778619 8.965317 9.276295 9.148140 28 C 8.594854 8.893640 8.852215 9.085026 9.063451 29 C 7.698750 7.957147 7.766818 7.897414 7.906121 30 C 6.390219 6.753497 6.663868 6.770609 6.674822 31 C 9.951829 10.174407 10.047313 10.284387 10.336610 32 H 5.584106 6.248994 6.956211 6.584541 5.737146 33 H 5.523422 6.140217 6.039666 4.948826 3.931331 34 H 1.082030 2.111659 3.398285 3.852574 3.429412 35 H 3.306665 2.186948 1.088400 2.159651 3.326933 36 H 3.479170 4.384170 4.366730 3.691847 2.712027 37 H 5.576863 6.360698 7.164711 7.577296 7.136773 38 H 7.271027 7.890222 8.394243 8.754647 8.444480 39 H 9.246275 9.672914 9.930883 10.292198 10.156012 40 H 8.159523 8.315155 7.938134 7.993710 8.096917 41 H 5.799131 6.123699 5.879494 5.861396 5.785039 42 H 4.303933 5.246192 5.267673 4.263355 2.959862 43 H 4.681609 5.881415 6.294675 5.548310 4.218422 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889205 2.423834 0.000000 24 C 3.612107 2.217249 1.367338 0.000000 25 C 4.863531 3.588525 2.540012 1.475885 0.000000 26 C 6.093398 4.721549 3.030111 2.508630 1.400382 27 C 7.278540 5.973941 4.411368 3.779826 2.421907 28 C 7.449889 6.309357 5.210816 4.270904 2.795154 29 C 6.489520 5.520477 4.950542 3.764979 2.421746 30 C 5.130018 4.135593 3.768225 2.485830 1.399849 31 C 8.828073 7.727499 6.622267 5.706386 4.230651 32 H 6.306804 7.326955 9.050536 9.462740 10.891043 33 H 5.012085 6.463543 8.798384 8.610875 9.787114 34 H 2.964110 3.082719 4.318821 4.694212 6.024079 35 H 4.879168 5.269207 6.686411 6.235509 6.900014 36 H 1.085153 2.128073 4.478494 3.909083 4.945381 37 H 4.932031 3.482942 1.080072 2.210753 2.943493 38 H 6.288640 4.841098 2.739092 2.738035 2.162194 39 H 8.220135 6.866031 5.073353 4.653928 3.404737 40 H 6.950216 6.156213 5.889924 4.632597 3.404626 41 H 4.479537 3.740982 4.033410 2.677373 2.146821 42 H 2.758494 4.154245 6.488566 6.216927 7.366927 43 H 3.075833 4.110064 6.089238 6.142221 7.427005 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408233 1.399593 0.000000 29 C 2.787388 2.424783 1.398982 0.000000 30 C 2.412595 2.787702 2.408382 1.386061 0.000000 31 C 3.720381 2.454135 1.435497 2.454823 3.721375 32 H 11.920415 13.238163 13.615097 12.733362 11.359467 33 H 11.057761 12.182176 12.177382 11.042220 9.794352 34 H 6.994727 8.256911 8.663534 7.911256 6.584009 35 H 8.078689 8.898709 8.693006 7.617413 6.647298 36 H 6.249355 7.317707 7.317630 6.245728 4.958566 37 H 2.924275 4.254500 5.284140 5.303616 4.303890 38 H 1.084380 2.131482 3.384946 3.871606 3.401334 39 H 2.147174 1.083975 2.156612 3.406544 3.871659 40 H 3.871462 3.406663 2.156012 1.084081 2.147740 41 H 3.391760 3.871011 3.393065 2.145382 1.083350 42 H 8.609844 9.729648 9.773455 8.703634 7.437245 43 H 8.496289 9.720384 9.999832 9.115112 7.800421 31 32 33 34 35 31 C 0.000000 32 H 15.024431 0.000000 33 H 13.466186 4.165298 0.000000 34 H 10.051890 5.513908 6.078222 0.000000 35 H 9.798301 7.985902 7.036843 4.190487 0.000000 36 H 8.635309 6.878206 4.878383 3.973540 5.126603 37 H 6.624226 9.745090 9.776409 5.020587 7.487343 38 H 4.583604 11.783139 11.263396 6.933054 8.520394 39 H 2.674758 14.053477 13.154458 9.060894 9.851762 40 H 2.675945 13.200022 11.229134 8.494908 7.711911 41 H 4.597454 10.727467 8.922361 6.146755 5.894346 42 H 11.080970 5.194391 2.573178 4.780665 6.249033 43 H 11.362368 4.810606 3.530611 4.759379 7.313345 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588356 2.281583 0.000000 39 H 8.308016 4.708995 2.455021 0.000000 40 H 6.575951 6.321259 4.955649 4.301348 0.000000 41 H 4.178272 4.774440 4.294951 4.954973 2.477011 42 H 2.494193 7.495639 8.824419 10.685734 8.980921 43 H 3.216636 6.968723 8.502625 10.572998 9.570426 41 42 43 41 H 0.000000 42 H 6.641630 0.000000 43 H 7.199665 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248754 0.0642520 0.0618850 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09539 -24.85652 -24.84495 -19.30659 -14.56321 Alpha occ. eigenvalues -- -14.50083 -14.46985 -14.46227 -14.45949 -10.41629 Alpha occ. eigenvalues -- -10.41045 -10.39860 -10.39165 -10.38281 -10.37410 Alpha occ. eigenvalues -- -10.36438 -10.36390 -10.36127 -10.35461 -10.35348 Alpha occ. eigenvalues -- -10.35196 -10.34462 -10.34029 -10.33915 -10.33152 Alpha occ. eigenvalues -- -10.33041 -10.32828 -10.32408 -10.31954 -10.29160 Alpha occ. eigenvalues -- -8.11407 -6.06326 -6.05943 -6.05639 -1.34252 Alpha occ. eigenvalues -- -1.33402 -1.20862 -1.17666 -1.08953 -1.02702 Alpha occ. eigenvalues -- -1.01721 -1.01178 -0.98479 -0.96517 -0.95202 Alpha occ. eigenvalues -- -0.91621 -0.91005 -0.87002 -0.86628 -0.85926 Alpha occ. eigenvalues -- -0.85262 -0.82129 -0.76208 -0.74717 -0.74159 Alpha occ. eigenvalues -- -0.72465 -0.72219 -0.71742 -0.70703 -0.67891 Alpha occ. eigenvalues -- -0.66531 -0.65644 -0.65435 -0.64503 -0.63217 Alpha occ. eigenvalues -- -0.62969 -0.61277 -0.60472 -0.58809 -0.58389 Alpha occ. eigenvalues -- -0.57605 -0.56780 -0.56145 -0.55787 -0.55413 Alpha occ. eigenvalues -- -0.54358 -0.53657 -0.53337 -0.52740 -0.52685 Alpha occ. eigenvalues -- -0.52415 -0.51248 -0.50662 -0.49847 -0.49653 Alpha occ. eigenvalues -- -0.49211 -0.47716 -0.46875 -0.46737 -0.46192 Alpha occ. eigenvalues -- -0.45749 -0.45299 -0.44501 -0.44154 -0.42150 Alpha occ. eigenvalues -- -0.41787 -0.41179 -0.38832 -0.38226 -0.38122 Alpha occ. eigenvalues -- -0.37642 -0.36940 -0.36450 -0.35522 -0.35078 Alpha occ. eigenvalues -- -0.32937 -0.30964 -0.29189 Alpha virt. eigenvalues -- -0.03595 -0.00200 0.03313 0.05147 0.06350 Alpha virt. eigenvalues -- 0.08131 0.09524 0.10712 0.10819 0.11433 Alpha virt. eigenvalues -- 0.13210 0.14920 0.16324 0.17337 0.18137 Alpha virt. eigenvalues -- 0.18331 0.19285 0.20140 0.20752 0.21157 Alpha virt. eigenvalues -- 0.21600 0.22485 0.22971 0.23858 0.24011 Alpha virt. eigenvalues -- 0.24361 0.25130 0.25842 0.26097 0.27013 Alpha virt. eigenvalues -- 0.27438 0.27855 0.28184 0.28954 0.30900 Alpha virt. eigenvalues -- 0.31028 0.31995 0.32284 0.32639 0.33151 Alpha virt. eigenvalues -- 0.34697 0.35402 0.37088 0.37575 0.38056 Alpha virt. eigenvalues -- 0.39893 0.40349 0.40672 0.42328 0.43105 Alpha virt. eigenvalues -- 0.43393 0.44612 0.45818 0.47135 0.47623 Alpha virt. eigenvalues -- 0.48314 0.49845 0.51086 0.52883 0.54157 Alpha virt. eigenvalues -- 0.55128 0.56010 0.57200 0.57654 0.57777 Alpha virt. eigenvalues -- 0.58575 0.59116 0.59553 0.60293 0.60877 Alpha virt. eigenvalues -- 0.61614 0.61915 0.62118 0.62744 0.62877 Alpha virt. eigenvalues -- 0.63439 0.63730 0.64027 0.64999 0.65441 Alpha virt. eigenvalues -- 0.66012 0.66250 0.66709 0.67166 0.67617 Alpha virt. eigenvalues -- 0.68012 0.68290 0.68465 0.69788 0.70422 Alpha virt. eigenvalues -- 0.71052 0.71131 0.72509 0.72864 0.73373 Alpha virt. eigenvalues -- 0.73550 0.73876 0.74339 0.74747 0.75720 Alpha virt. eigenvalues -- 0.76024 0.76858 0.77589 0.78658 0.79198 Alpha virt. eigenvalues -- 0.79993 0.80498 0.81759 0.82252 0.83703 Alpha virt. eigenvalues -- 0.84031 0.84539 0.85628 0.86157 0.86376 Alpha virt. eigenvalues -- 0.86665 0.87478 0.87678 0.87850 0.89459 Alpha virt. eigenvalues -- 0.90108 0.90805 0.90909 0.91327 0.91957 Alpha virt. eigenvalues -- 0.92367 0.92722 0.93153 0.93832 0.94222 Alpha virt. eigenvalues -- 0.94478 0.95155 0.95729 0.96338 0.97044 Alpha virt. eigenvalues -- 0.97464 0.98727 0.99308 0.99625 1.00749 Alpha virt. eigenvalues -- 1.01153 1.01970 1.02811 1.03923 1.04889 Alpha virt. eigenvalues -- 1.06263 1.07012 1.07687 1.08199 1.08647 Alpha virt. eigenvalues -- 1.09660 1.10883 1.11335 1.12066 1.12971 Alpha virt. eigenvalues -- 1.15571 1.17925 1.18843 1.19024 1.19273 Alpha virt. eigenvalues -- 1.21677 1.22765 1.23261 1.25093 1.26255 Alpha virt. eigenvalues -- 1.27490 1.27784 1.28498 1.29110 1.30309 Alpha virt. eigenvalues -- 1.31083 1.31603 1.32972 1.33336 1.35473 Alpha virt. eigenvalues -- 1.36789 1.37543 1.39164 1.39673 1.40148 Alpha virt. eigenvalues -- 1.41457 1.42568 1.42659 1.43212 1.44199 Alpha virt. eigenvalues -- 1.45166 1.45298 1.45879 1.45988 1.47635 Alpha virt. eigenvalues -- 1.48172 1.49246 1.49606 1.50331 1.50978 Alpha virt. eigenvalues -- 1.51280 1.53063 1.53496 1.55132 1.56387 Alpha virt. eigenvalues -- 1.57016 1.57706 1.59276 1.59690 1.60039 Alpha virt. eigenvalues -- 1.60242 1.60974 1.61240 1.62495 1.64456 Alpha virt. eigenvalues -- 1.66181 1.69278 1.70931 1.73013 1.73536 Alpha virt. eigenvalues -- 1.73803 1.74888 1.76602 1.79323 1.80104 Alpha virt. eigenvalues -- 1.80440 1.81660 1.83220 1.83614 1.85218 Alpha virt. eigenvalues -- 1.85824 1.86800 1.88020 1.88385 1.88735 Alpha virt. eigenvalues -- 1.89163 1.90091 1.90935 1.91160 1.93266 Alpha virt. eigenvalues -- 1.94704 1.95007 1.95777 1.96374 1.97769 Alpha virt. eigenvalues -- 1.98122 1.99728 1.99790 2.00614 2.01114 Alpha virt. eigenvalues -- 2.01988 2.02220 2.02661 2.03691 2.04804 Alpha virt. eigenvalues -- 2.04931 2.05288 2.06002 2.06654 2.07738 Alpha virt. eigenvalues -- 2.08494 2.09055 2.09628 2.10473 2.11600 Alpha virt. eigenvalues -- 2.12438 2.14159 2.14788 2.15062 2.16539 Alpha virt. eigenvalues -- 2.17991 2.18671 2.19353 2.19995 2.20363 Alpha virt. eigenvalues -- 2.21943 2.23192 2.23876 2.25736 2.26129 Alpha virt. eigenvalues -- 2.27873 2.28033 2.29397 2.30811 2.32158 Alpha virt. eigenvalues -- 2.33629 2.34626 2.35529 2.36083 2.36380 Alpha virt. eigenvalues -- 2.36956 2.38080 2.38463 2.38583 2.40616 Alpha virt. eigenvalues -- 2.41805 2.43869 2.44245 2.45352 2.46426 Alpha virt. eigenvalues -- 2.47111 2.47720 2.48522 2.49098 2.49719 Alpha virt. eigenvalues -- 2.50599 2.52450 2.53187 2.53637 2.55236 Alpha virt. eigenvalues -- 2.55748 2.56460 2.57073 2.57729 2.57976 Alpha virt. eigenvalues -- 2.58710 2.61209 2.61626 2.62048 2.64389 Alpha virt. eigenvalues -- 2.65112 2.65916 2.66585 2.67351 2.67465 Alpha virt. eigenvalues -- 2.68072 2.68983 2.70216 2.70421 2.70740 Alpha virt. eigenvalues -- 2.71941 2.72523 2.73101 2.74866 2.75496 Alpha virt. eigenvalues -- 2.75739 2.77042 2.78152 2.78527 2.81580 Alpha virt. eigenvalues -- 2.82115 2.83815 2.84966 2.85708 2.87211 Alpha virt. eigenvalues -- 2.88568 2.91218 2.91575 2.91936 2.93667 Alpha virt. eigenvalues -- 2.94332 2.95413 2.97609 2.98322 3.00929 Alpha virt. eigenvalues -- 3.03101 3.04875 3.05575 3.10419 3.12412 Alpha virt. eigenvalues -- 3.13349 3.13622 3.14166 3.17167 3.18229 Alpha virt. eigenvalues -- 3.20474 3.24118 3.26343 3.27325 3.27922 Alpha virt. eigenvalues -- 3.34038 3.34874 3.35097 3.38607 3.45042 Alpha virt. eigenvalues -- 3.48166 3.49420 3.51174 3.53931 3.55939 Alpha virt. eigenvalues -- 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-0.000000 -0.000000 0.000000 -0.034041 9 N 0.003904 0.000021 0.000001 -0.000004 0.015632 -0.000003 10 N 0.000000 -0.000000 0.000525 0.000511 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000214 12 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.002086 13 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.384271 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000001 -0.026634 15 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000685 16 C -0.000002 0.000000 -0.000000 0.000000 0.000000 -0.000190 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 0.000103 20 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000523 21 C -0.000060 0.000000 0.000000 -0.000000 -0.000025 0.000855 22 C 0.001991 -0.000002 -0.000000 0.000000 -0.000284 0.000250 23 C 0.363992 0.004367 0.000003 0.000001 0.000574 -0.000000 24 C -0.004968 -0.009238 -0.000151 -0.000145 -0.009609 0.000000 25 C -0.004979 -0.033693 0.002226 0.002412 -0.038247 0.000000 26 C 0.002365 0.375936 -0.025862 0.000454 0.003996 -0.000000 27 C 0.000088 -0.030053 0.381169 0.003461 0.000438 -0.000000 28 C 0.000000 0.003053 -0.037425 -0.038302 0.003185 0.000000 29 C 0.000002 0.000487 0.003400 0.381834 -0.032128 -0.000000 30 C -0.000191 0.004127 0.000501 -0.025900 0.379772 -0.000000 31 C 0.000000 -0.000188 -0.004105 -0.004244 -0.000171 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 0.001056 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 0.000055 0.001361 37 H 0.464777 0.001865 -0.000001 0.000000 -0.000008 0.000000 38 H 0.001865 0.536104 -0.003730 0.000013 -0.000119 0.000000 39 H -0.000001 -0.003730 0.512180 -0.000117 0.000013 0.000000 40 H 0.000000 0.000013 -0.000117 0.512628 -0.003683 0.000000 41 H -0.000008 -0.000119 0.000013 -0.003683 0.517539 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.494511 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.018983 43 1 S 0.000054 2 F -0.000000 3 F 0.000282 4 O 0.000139 5 H 0.000097 6 N -0.000133 7 N 0.000241 8 N -0.040920 9 N -0.000002 10 N 0.000000 11 C 0.000111 12 C 0.000912 13 C 0.388326 14 C -0.041209 15 C 0.005068 16 C -0.000072 17 C 0.000000 18 C -0.000000 19 C 0.000002 20 C 0.000076 21 C -0.003714 22 C -0.000058 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 -0.000008 34 H -0.000007 35 H -0.000000 36 H 0.000535 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.018983 43 H 0.509245 Mulliken charges: 1 1 S 0.324565 2 F -0.299032 3 F -0.288148 4 O -0.570506 5 H 0.365455 6 N -0.505868 7 N -0.334309 8 N -0.263537 9 N -0.488496 10 N -0.506195 11 C 0.211793 12 C 0.272252 13 C -0.110591 14 C 0.315650 15 C -0.139049 16 C -0.145970 17 C 0.337625 18 C -0.176890 19 C -0.151512 20 C 0.345884 21 C -0.165068 22 C 0.093954 23 C -0.390447 24 C 0.257146 25 C 0.070359 26 C -0.158414 27 C -0.120493 28 C 0.047249 29 C -0.115701 30 C -0.147994 31 C 0.263311 32 H 0.178179 33 H 0.200403 34 H 0.175289 35 H 0.171649 36 H 0.207522 37 H 0.197791 38 H 0.151055 39 H 0.171373 40 H 0.171083 41 H 0.162974 42 H 0.185637 43 H 0.200021 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.324565 2 F -0.299032 3 F -0.288148 4 O -0.205051 6 N -0.505868 7 N -0.334309 8 N -0.263537 9 N -0.488496 10 N -0.506195 11 C 0.389971 12 C 0.472655 13 C 0.275067 14 C 0.315650 15 C -0.139049 16 C 0.029320 17 C 0.337625 18 C -0.005242 19 C -0.151512 20 C 0.345884 21 C 0.042454 22 C 0.093954 23 C -0.192656 24 C 0.257146 25 C 0.070359 26 C -0.007359 27 C 0.050880 28 C 0.047249 29 C 0.055382 30 C 0.014981 31 C 0.263311 Electronic spatial extent (au): = 100007.0590 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5032 Y= -5.1803 Z= -2.7890 Tot= 6.8473 Quadrupole moment (field-independent basis, Debye-Ang): XX= -155.5574 YY= -251.6449 ZZ= -291.0104 XY= 26.3592 XZ= 34.1454 YZ= -71.6816 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 77.1802 YY= -18.9073 ZZ= -58.2728 XY= 26.3592 XZ= 34.1454 YZ= -71.6816 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -935.6498 YYY= -4867.8924 ZZZ= -6161.2456 XYY= -172.2082 XXY= -1164.7031 XXZ= -1072.0112 XZZ= -94.9737 YZZ= -2914.3919 YYZ= -2120.9612 XYZ= 305.4256 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7279.2584 YYYY= -72139.2694 ZZZZ= -114335.0444 XXXY= -6639.2808 XXXZ= -3746.0756 YYYX= -6656.5913 YYYZ= -37678.4500 ZZZX= -1770.2677 ZZZY= -57613.1327 XXYY= -10457.9325 XXZZ= -12161.9579 YYZZ= -38963.3956 XXYZ= -8127.3207 YYXZ= 1040.3638 ZZXY= 62.7857 N-N= 2.862857966492D+03 E-N=-9.831751110735D+03 KE= 1.741410379993D+03 TO ERR IS HUMAN - AND TO BLAME IT ON A COMPUTER IS EVEN MORE SO. Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Thu Mar 30 16:54:59 2023. Job cpu time: 1 days 18 hours 22 minutes 24.9 seconds. Elapsed time: 0 days 10 hours 36 minutes 23.5 seconds. File lengths (MBytes): RWF= 269 Int= 0 D2E= 0 Chk= 26 Scr= 1